# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_mo_180509_FI_DyCooda_H_0m_c
_database_code_depnum_ccdc_archive 'CCDC 2322524'
loop_
_audit_author_name
_audit_author_address
'Leopoldo Suescun'
;Facultad de Quimica, Universidad de la Republica, Montevideo, Uruguay
Uruguay
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT601_mo_180509_FI_DyCooda_H_0m_c 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        359 Ang**3
RESPONSE: This compound is a MOF showing 10  width channels filled with mobile
water molecules that produce negligible electron density for squeezing leaving
a large unoccupied volume in the crystal structure.
;
_vrf_RINTA01_mo_180509_FI_DyCooda_H_0m_c 
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Data was collected over a very small crystal just above the detection 
limitof the old detector that was used and is of just enough quality for 
publication.
;
_vrf_PLAT260_mo_180509_FI_DyCooda_H_0m_c 
;
PROBLEM: Large Average Ueq of Residue Including       O2W      0.199 Check 
RESPONSE: This is a very disordered water molecule located in the channels of
the crystal structure.
;
_vrf_PLAT905_mo_180509_FI_DyCooda_H_0m_c 
;
PROBLEM: Negative K value in the Analysis of Variance ...     -6.447 Report
RESPONSE: Data collected is so weak that many of the lowest intensities are
underestimated due to the high background of the detector and appear negative
leading to a negative K value.
;
_vrf_PLAT971_mo_180509_FI_DyCooda_H_0m_c 
;
PROBLEM: Check Calcd Resid. Dens.  3.11Ang From O2W             1.65 eA-3  
RESPONSE: The region around O2W contains other disordered water molecules
that could not be modeled.
;
_vrf_PLAT975_mo_180509_FI_DyCooda_H_0m_c 
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From O2W     .       0.48 eA-3  
RESPONSE: The region around O2W contains other disordered water molecules
that could not be modeled.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H40.50 Co3 Dy2 O39'
_chemical_formula_weight         1454.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'

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

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

_cell_length_a                   14.3876(8)
_cell_length_b                   14.3876(8)
_cell_length_c                   15.9256(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2855.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1078
_cell_measurement_theta_min      3.402
_cell_measurement_theta_max      22.542

_exptl_crystal_description       'hexagonal needle'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             1419
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    3.531
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   'SADABS; Bruker, 2013'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and \j scans'
_diffrn_detector_area_resol_mean 10.83333
_diffrn_reflns_number            27417
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.831
_diffrn_reflns_theta_max         25.409
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             919
_reflns_number_gt                611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+9.7987P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         919
_refine_ls_number_parameters     88
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.666667 0.333333 0.750000 0.0199(3) Uani 1 6 d S T P A .
C1 C 0.8685(6) 0.3506(6) 0.8605(5) 0.0326(17) Uani 1 1 d D U . . .
O1 O 0.8047(4) 0.3870(4) 0.8533(3) 0.0335(12) Uani 1 1 d . . . . .
O3 O 0.7654(2) 0.2346(2) 0.750000 0.0288(14) Uani 1 2 d DS T P . .
O2A O 0.9545(13) 0.395(2) 0.8997(14) 0.027(5) Uani 0.49(5) 1 d D . P A 1
C2A C 0.835(2) 0.2452(16) 0.8162(15) 0.023(5) Uani 0.49(5) 1 d D . P A 1
H2AA H 0.898138 0.244961 0.794151 0.028 Uiso 0.49(5) 1 calc R U P A 1
H2AB H 0.799401 0.185872 0.855167 0.028 Uiso 0.49(5) 1 calc R U P A 1
O2B O 0.9324(19) 0.3702(15) 0.9194(13) 0.028(5) Uani 0.51(5) 1 d D . P A 2
C2B C 0.8649(16) 0.277(3) 0.7910(19) 0.041(5) Uani 0.51(5) 1 d D U P A 2
H2BA H 0.922745 0.316975 0.751507 0.049 Uiso 0.51(5) 1 calc R U P A 2
H2BB H 0.873397 0.219526 0.814312 0.049 Uiso 0.51(5) 1 calc R U P A 2
Co1 Co 1.000000 0.500000 1.000000 0.0189(4) Uani 1 4 d DS T P . .
O1W O 0.8536(6) 0.5065(6) 1.000000 0.0335(17) Uani 1 2 d DS T P A .
H1W H 0.827(5) 0.467(3) 1.0423(19) 0.05(3) Uiso 1 1 d D . . . .
O2W O 1.015(2) 0.223(2) 1.000000 0.199(15) Uani 0.5 2 d DS TU P . .
H2WA H 1.082(3) 0.265(13) 1.000000 0.299 Uiso 0.5 2 d DS U P . .
H2WB H 1.000(7) 0.194(5) 0.953(2) 0.299 Uiso 0.125 1 d D U P . .


_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 2.391(4) 10_666 ?
Dy1 O1 2.391(4) 12_556 ?
Dy1 O1 2.391(4) 3_665 ?
Dy1 O1 2.391(4) 11_656 ?
Dy1 O1 2.391(4) 2_655 ?
Dy1 O1 2.391(4) . ?
Dy1 O3 2.461(6) . ?
Dy1 O3 2.461(6) 3_665 ?
Dy1 O3 2.461(6) 2_655 ?
C1 O2A 1.240(11) . ?
C1 O2B 1.243(11) . ?
C1 O1 1.269(8) . ?
C1 C2B 1.513(12) . ?
C1 C2A 1.517(12) . ?
O3 C2B 1.405(10) 10_666 ?
O3 C2B 1.405(10) . ?
O3 C2A 1.412(10) 10_666 ?
O3 C2A 1.412(10) . ?
O2A Co1 2.064(8) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
O2B Co1 2.065(8) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
Co1 O1W 2.155(7) . ?
Co1 O1W 2.155(7) 13_767 ?
O1W H1W 0.8400(11) . ?
O1W H1W 0.8400(11) 16_557 ?
O2W H2WA 0.840(2) . ?
O2W H2WB 0.8400(11) . ?
O2W H2WB 0.8400(11) 16_557 ?

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 77.85(18) 10_666 12_556 ?
O1 Dy1 O1 88.0(2) 10_666 3_665 ?
O1 Dy1 O1 147.5(2) 12_556 3_665 ?
O1 Dy1 O1 77.85(18) 10_666 11_656 ?
O1 Dy1 O1 77.85(17) 12_556 11_656 ?
O1 Dy1 O1 127.8(2) 3_665 11_656 ?
O1 Dy1 O1 147.5(2) 10_666 2_655 ?
O1 Dy1 O1 127.8(2) 12_556 2_655 ?
O1 Dy1 O1 77.85(18) 3_665 2_655 ?
O1 Dy1 O1 88.0(2) 11_656 2_655 ?
O1 Dy1 O1 127.8(2) 10_666 . ?
O1 Dy1 O1 88.0(2) 12_556 . ?
O1 Dy1 O1 77.85(18) 3_665 . ?
O1 Dy1 O1 147.5(2) 11_656 . ?
O1 Dy1 O1 77.85(18) 2_655 . ?
O1 Dy1 O3 63.89(11) 10_666 . ?
O1 Dy1 O3 73.77(11) 12_556 . ?
O1 Dy1 O3 73.77(11) 3_665 . ?
O1 Dy1 O3 136.02(11) 11_656 . ?
O1 Dy1 O3 136.02(11) 2_655 . ?
O1 Dy1 O3 63.90(11) . . ?
O1 Dy1 O3 73.77(11) 10_666 3_665 ?
O1 Dy1 O3 136.02(12) 12_556 3_665 ?
O1 Dy1 O3 63.89(11) 3_665 3_665 ?
O1 Dy1 O3 63.89(11) 11_656 3_665 ?
O1 Dy1 O3 73.77(11) 2_655 3_665 ?
O1 Dy1 O3 136.02(12) . 3_665 ?
O3 Dy1 O3 120.000(1) . 3_665 ?
O1 Dy1 O3 136.02(12) 10_666 2_655 ?
O1 Dy1 O3 63.89(11) 12_556 2_655 ?
O1 Dy1 O3 136.02(12) 3_665 2_655 ?
O1 Dy1 O3 73.77(11) 11_656 2_655 ?
O1 Dy1 O3 63.89(11) 2_655 2_655 ?
O1 Dy1 O3 73.77(11) . 2_655 ?
O3 Dy1 O3 120.000(1) . 2_655 ?
O3 Dy1 O3 120.0 3_665 2_655 ?
O2A C1 O1 124.7(10) . . ?
O2B C1 O1 125.4(10) . . ?
O2B C1 C2B 118.3(14) . . ?
O1 C1 C2B 116.3(9) . . ?
O2A C1 C2A 119.2(13) . . ?
O1 C1 C2A 116.1(8) . . ?
C1 O1 Dy1 125.8(4) . . ?
C2B O3 C2B 119.4(19) 10_666 . ?
C2A O3 C2A 116.8(13) 10_666 . ?
C2B O3 Dy1 120.3(9) 10_666 . ?
C2B O3 Dy1 120.3(9) . . ?
C2A O3 Dy1 121.6(7) 10_666 . ?
C2A O3 Dy1 121.6(7) . . ?
C1 O2A Co1 129.7(8) . . ?
O3 C2A C1 107.8(7) . . ?
O3 C2A H2AA 110.1 . . ?
C1 C2A H2AA 110.1 . . ?
O3 C2A H2AB 110.1 . . ?
C1 C2A H2AB 110.1 . . ?
H2AA C2A H2AB 108.5 . . ?
C1 O2B Co1 129.4(9) . . ?
O3 C2B C1 108.5(8) . . ?
O3 C2B H2BA 110.0 . . ?
C1 C2B H2BA 110.0 . . ?
O3 C2B H2BB 110.0 . . ?
C1 C2B H2BB 110.0 . . ?
H2BA C2B H2BB 108.4 . . ?
O2A Co1 O2A 78.6(18) 13_767 16_557 ?
O2A Co1 O2A 101.4(18) 13_767 4_765 ?
O2A Co1 O2A 180.0 16_557 4_765 ?
O2A Co1 O2A 180.0 13_767 . ?
O2A Co1 O2A 101.4(18) 16_557 . ?
O2A Co1 O2A 78.6(18) 4_765 . ?
O2A Co1 O2B 12.9(9) 13_767 13_767 ?
O2A Co1 O2B 90.8(14) 16_557 13_767 ?
O2A Co1 O2B 89.2(14) 4_765 13_767 ?
O2A Co1 O2B 167.1(9) . 13_767 ?
O2A Co1 O2B 90.8(14) 13_767 16_557 ?
O2A Co1 O2B 12.9(9) 16_557 16_557 ?
O2A Co1 O2B 167.1(9) 4_765 16_557 ?
O2A Co1 O2B 89.3(14) . 16_557 ?
O2B Co1 O2B 76.8(15) . 16_557 ?
O2B Co1 O2B 103.1(15) 13_767 16_557 ?
O2A Co1 O2B 89.2(14) 13_767 4_765 ?
O2A Co1 O2B 167.1(9) 16_557 4_765 ?
O2A Co1 O2B 12.9(9) 4_765 4_765 ?
O2A Co1 O2B 90.7(14) . 4_765 ?
O2A Co1 O1W 85.9(3) 13_767 . ?
O2A Co1 O1W 94.1(3) 16_557 . ?
O2A Co1 O1W 85.9(3) 4_765 . ?
O2A Co1 O1W 94.1(3) . . ?
O2B Co1 O1W 90.6(6) . . ?
O2B Co1 O1W 89.4(6) 13_767 . ?
O2B Co1 O1W 90.6(6) 16_557 . ?
O2B Co1 O1W 89.4(6) 4_765 . ?
O2A Co1 O1W 94.1(3) 13_767 13_767 ?
O2A Co1 O1W 85.9(3) 16_557 13_767 ?
O2A Co1 O1W 94.1(3) 4_765 13_767 ?
O2A Co1 O1W 85.9(3) . 13_767 ?
O1W Co1 O1W 180.0 . 13_767 ?
Co1 O1W H1W 96(5) . . ?
Co1 O1W H1W 96(5) . 16_557 ?
H1W O1W H1W 107(7) . 16_557 ?
H2WA O2W H2WB 105.8(6) . . ?
H2WA O2W H2WB 105.8(6) . 16_557 ?
H2WB O2W H2WB 127(10) . 16_557 ?

_refine_diff_density_max         0.846
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_mo_180508_FI_YCooda_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2322525'
loop_
_audit_author_name
_audit_author_address
'Leopoldo Suescun'
;Facultad de Quimica, Universidad de la Republica, Montevideo, Uruguay
Uruguay
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H42 Co3 O39 Y2'
_chemical_formula_weight         1309.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   25.5971(7)
_cell_length_b                   25.5971(7)
_cell_length_c                   25.5971(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16771.5(14)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    15079
_cell_measurement_theta_min      3.994
_cell_measurement_theta_max      26.22

_exptl_crystal_description       cubic
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_F_000             10512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.201
_exptl_absorpt_coefficient_mu    4.026
_shelx_estimated_absorpt_T_min   0.463
_shelx_estimated_absorpt_T_max   0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_process_details   'SADABS; Bruker, 2013'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and \j scans'
_diffrn_detector_area_resol_mean 10.83333
_diffrn_reflns_number            33734
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.183
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1076
_reflns_number_gt                791
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+90.8619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1076
_refine_ls_number_parameters     71
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.250000 0.250000 0.250000 0.01920(17) Uani 1 6 d S T P . .
O1 O 0.28040(7) 0.33652(7) 0.24152(7) 0.0330(4) Uani 1 1 d . . . . .
C1 C 0.25295(9) 0.37733(9) 0.24180(10) 0.0245(5) Uani 1 1 d . . . . .
O2 O 0.27176(7) 0.42194(7) 0.23678(7) 0.0298(4) Uani 1 1 d . . . . .
C2 C 0.19493(11) 0.37080(10) 0.24725(12) 0.0375(6) Uani 1 1 d . . . . .
H2A H 0.182900 0.388272 0.278650 0.045 Uiso 1 1 calc R U . . .
H2B H 0.177368 0.386374 0.217503 0.045 Uiso 1 1 calc R U . . .
O3 O 0.18300(6) 0.31700(6) 0.250000 0.0292(5) Uani 1 2 d S T P . .
Co1 Co 0.250000 0.500000 0.250000 0.0173(2) Uani 1 6 d S T P . .
Co2 Co 0.375000 0.375000 0.375000 0.0390(3) Uani 1 12 d S T P . .
O1W O 0.375000 0.375000 0.29395(14) 0.0556(10) Uani 1 2 d S T P . .
H1W H 0.3495(17) 0.3716(17) 0.2793(19) 0.083 Uiso 1 1 d . U . . .
O2W O 0.121(2) 0.4201(5) 0.1266(14) 0.096(6) Uani 0.25 1 d D . P A -1
H2WA H 0.134(3) 0.4417(14) 0.148(2) 0.144 Uiso 0.25 1 d D U P B -1
H2WB H 0.129(5) 0.3905(8) 0.138(3) 0.144 Uiso 0.25 1 d D U P C -1


_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 2.3574(17) 24 ?
Y1 O1 2.3574(17) 14 ?
Y1 O1 2.3574(18) 9 ?
Y1 O1 2.3574(17) 19 ?
Y1 O1 2.3574(17) 5 ?
Y1 O1 2.3574(18) . ?
Y1 O3 2.425(2) . ?
Y1 O3 2.425(2) 9 ?
Y1 O3 2.425(2) 5 ?
O1 C1 1.259(3) . ?
C1 O2 1.246(3) . ?
C1 C2 1.501(4) . ?
O2 Co1 2.1017(17) . ?
C2 O3 1.412(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
Co2 O1W 2.075(4) 83_455 ?
Co2 O1W 2.075(4) 9 ?
Co2 O1W 2.075(4) 27_545 ?
Co2 O1W 2.075(4) 5 ?
Co2 O1W 2.075(4) 55_554 ?
Co2 O1W 2.075(4) . ?
O1W H1W 0.76(4) . ?
O1W H1W 0.76(4) 50_554 ?
O2W H2WA 0.8400(11) . ?
O2W H2WB 0.8400(11) . ?

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 78.86(7) 24 14 ?
O1 Y1 O1 86.32(9) 24 9 ?
O1 Y1 O1 145.26(9) 14 9 ?
O1 Y1 O1 78.86(7) 24 19 ?
O1 Y1 O1 78.86(7) 14 19 ?
O1 Y1 O1 128.96(8) 9 19 ?
O1 Y1 O1 128.96(8) 24 5 ?
O1 Y1 O1 86.32(9) 14 5 ?
O1 Y1 O1 78.86(7) 9 5 ?
O1 Y1 O1 145.26(9) 19 5 ?
O1 Y1 O1 145.26(9) 24 . ?
O1 Y1 O1 128.96(8) 14 . ?
O1 Y1 O1 78.86(7) 9 . ?
O1 Y1 O1 86.32(9) 19 . ?
O1 Y1 O1 78.86(7) 5 . ?
O1 Y1 O3 136.84(5) 24 . ?
O1 Y1 O3 64.48(4) 14 . ?
O1 Y1 O3 136.84(5) 9 . ?
O1 Y1 O3 72.63(4) 19 . ?
O1 Y1 O3 72.63(4) 5 . ?
O1 Y1 O3 64.48(4) . . ?
O1 Y1 O3 72.63(4) 24 9 ?
O1 Y1 O3 136.84(5) 14 9 ?
O1 Y1 O3 64.48(4) 9 9 ?
O1 Y1 O3 64.48(4) 19 9 ?
O1 Y1 O3 136.84(5) 5 9 ?
O1 Y1 O3 72.63(4) . 9 ?
O3 Y1 O3 120.0 . 9 ?
O1 Y1 O3 64.48(4) 24 5 ?
O1 Y1 O3 72.63(4) 14 5 ?
O1 Y1 O3 72.63(4) 9 5 ?
O1 Y1 O3 136.84(5) 19 5 ?
O1 Y1 O3 64.48(4) 5 5 ?
O1 Y1 O3 136.84(5) . 5 ?
O3 Y1 O3 120.0 . 5 ?
O3 Y1 O3 120.0 9 5 ?
C1 O1 Y1 126.49(16) . . ?
O2 C1 O1 123.0(2) . . ?
O2 C1 C2 119.6(2) . . ?
O1 C1 C2 117.4(2) . . ?
C1 O2 Co1 138.79(16) . . ?
O3 C2 C1 109.1(2) . . ?
O3 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
O3 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C2 O3 C2 115.1(3) . 14 ?
C2 O3 Y1 122.45(13) . . ?
C2 O3 Y1 122.45(13) 14 . ?
O2 Co1 O2 180.00(9) 108_566 60_554 ?
O2 Co1 O2 86.78(7) 108_566 145_565 ?
O2 Co1 O2 93.22(7) 60_554 145_565 ?
O2 Co1 O2 93.22(7) 108_566 78_455 ?
O2 Co1 O2 86.78(7) 60_554 78_455 ?
O2 Co1 O2 93.22(7) 145_565 78_455 ?
O2 Co1 O2 86.78(7) 108_566 126_655 ?
O2 Co1 O2 93.22(7) 60_554 126_655 ?
O2 Co1 O2 86.78(7) 145_565 126_655 ?
O2 Co1 O2 180.0 78_455 126_655 ?
O2 Co1 O2 93.22(7) 108_566 . ?
O2 Co1 O2 86.78(7) 60_554 . ?
O2 Co1 O2 180.0 145_565 . ?
O2 Co1 O2 86.78(7) 78_455 . ?
O2 Co1 O2 93.22(7) 126_655 . ?
O1W Co2 O1W 180.0 83_455 9 ?
O1W Co2 O1W 90.0 83_455 27_545 ?
O1W Co2 O1W 90.0 9 27_545 ?
O1W Co2 O1W 90.0 83_455 5 ?
O1W Co2 O1W 90.000(1) 9 5 ?
O1W Co2 O1W 90.0 27_545 5 ?
O1W Co2 O1W 90.000(1) 83_455 55_554 ?
O1W Co2 O1W 90.0 9 55_554 ?
O1W Co2 O1W 90.000(1) 27_545 55_554 ?
O1W Co2 O1W 180.0 5 55_554 ?
O1W Co2 O1W 90.0 83_455 . ?
O1W Co2 O1W 90.0 9 . ?
O1W Co2 O1W 180.0 27_545 . ?
O1W Co2 O1W 90.0 5 . ?
O1W Co2 O1W 90.0 55_554 . ?
Co2 O1W H1W 120(4) . . ?
Co2 O1W H1W 120(4) . 50_554 ?
H1W O1W H1W 121(7) . 50_554 ?
H2WA O2W H2WB 105.8(6) . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_cub_eucooda
_database_code_depnum_ccdc_archive 'CCDC 2322527'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Co2 Eu2 O30, Co H6 O6, 3(O)'
_chemical_formula_sum            'C24 H30 Co3 Eu2 O39'
_chemical_formula_weight         1423.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H48 Eu2 Co3 O42'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   25.8541(5)
_cell_length_b                   25.8541(5)
_cell_length_c                   25.8541(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17281.7(11)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2287
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.5790
_cell_measurement_theta_min      3.8410
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    4.110
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -5 -5 0.0344
0 1 5 0.0411
1 -1 -5 0.0213
3 0 -5 0.0255
0 5 -3 0.0226
-4 5 3 0.0356
-1 -4 5 0.0412
5 0 1 0.0302
-5 0 -1 0.0302
5 -2 -1 0.0369
4 5 5 0.0344
0 5 4 0.0266
0 -5 -1 0.0483

_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.0105 -5.0092 -4.9929 0.0429 -0.2024 0.0843
0.0063 1.0059 4.9933 -0.1036 0.0596 -0.0725
0.9943 -1.0059 -4.9935 0.1048 -0.0376 0.0888
2.9960 -0.0051 -4.9937 0.1211 0.0202 0.1022
-0.0012 5.0012 -2.9957 0.1405 0.0407 -0.0644
-3.9966 5.0073 2.9969 -0.0053 0.0077 -0.1936
-0.9966 -3.9983 4.9932 -0.1747 -0.0307 0.0075
5.0042 0.0009 0.9979 -0.0177 0.1194 0.0710
-5.0042 -0.0009 -0.9979 0.0177 -0.1194 -0.0710
5.0009 -2.0028 -0.9995 0.0014 0.0737 0.1308
4.0105 5.0092 4.9929 -0.0429 0.2024 -0.0843
-0.0000 5.0000 4.0000 -0.0244 0.1048 -0.1389
-0.0000 -5.0000 -1.0000 -0.0463 -0.0773 0.1070

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11237
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         2.729
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -47.00   1.00  120.00    --  -31.07 178.00  90.00   52
  2  ω   -108.00  18.00   1.00  120.00    --  -31.07 -37.00   0.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0011672000
_diffrn_orient_matrix_UB_12      0.0139808000
_diffrn_orient_matrix_UB_13      -0.0235643000
_diffrn_orient_matrix_UB_21      0.0220243000
_diffrn_orient_matrix_UB_22      0.0136369000
_diffrn_orient_matrix_UB_23      0.0091626000
_diffrn_orient_matrix_UB_31      0.0163180000
_diffrn_orient_matrix_UB_32      -0.0192634000
_diffrn_orient_matrix_UB_33      -0.0106570000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                702
_reflns_number_total             910
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+293.3532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.25)
3.a Free rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Eu Eu 0.500000 0.500000 0.250000 0.02397(16) Uani 1 6 d S T P . .
Co1 Co 0.500000 0.500000 0.500000 0.0221(3) Uani 1 6 d S T P . .
O3 O 0.56760(11) 0.500000 0.31760(11) 0.0350(10) Uani 1 2 d S T P . .
O1 O 0.47013(12) 0.50823(13) 0.33787(12) 0.0406(8) Uani 1 1 d . . . . .
O2 O 0.47954(12) 0.51266(13) 0.42260(12) 0.0376(7) Uani 1 1 d . . . . .
C1 C 0.49795(16) 0.50806(16) 0.37802(15) 0.0294(9) Uani 1 1 d . . . . .
C2 C 0.55583(18) 0.5029(2) 0.37099(17) 0.0442(12) Uani 1 1 d . . . . .
H2A H 0.573152 0.532483 0.386222 0.053 Uiso 1 1 calc R U . . .
H2B H 0.568010 0.471945 0.388365 0.053 Uiso 1 1 calc R U . . .
Co2 Co 0.375000 0.375000 0.375000 0.0451(6) Uani 1 12 d S T P . .
O1W O 0.375000 0.4561(2) 0.375000 0.0610(15) Uani 1 2 d GS T P . .
H1W H 0.400162 0.476810 0.379583 0.092 Uiso 0.5 1 d G U P . .
O2W O 0.5787(5) 0.375000 0.375000 0.088(4) Uani 0.5 2 d S T P . .


_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
Eu O3 2.472(4) 32_545 ?
Eu O3 2.472(4) . ?
Eu O3 2.472(4) 83_455 ?
Eu O1 2.409(3) 22_564 ?
Eu O1 2.409(3) 86 ?
Eu O1 2.409(3) 42_644 ?
Eu O1 2.409(3) 83_455 ?
Eu O1 2.409(3) . ?
Eu O1 2.409(3) 32_545 ?
Co1 O2 2.095(3) . ?
Co1 O2 2.095(3) 105_666 ?
Co1 O2 2.095(3) 5 ?
Co1 O2 2.095(3) 101_666 ?
Co1 O2 2.095(3) 97_666 ?
Co1 O2 2.095(3) 9 ?
O3 C2 1.415(5) 22_564 ?
O3 C2 1.416(5) . ?
O1 C1 1.263(5) . ?
O2 C1 1.253(5) . ?
C1 C2 1.513(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
Co2 O1W 2.097(6) 78_455 ?
Co2 O1W 2.097(6) 5 ?
Co2 O1W 2.097(6) 34_545 ?
Co2 O1W 2.097(6) 9 ?
Co2 O1W 2.097(6) 50_554 ?
Co2 O1W 2.097(6) . ?
O1W H1W 0.8505 . ?
O1W H1W 0.85(13) 27_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Eu O3 120.0 83_455 32_545 ?
O3 Eu O3 120.0 32_545 . ?
O3 Eu O3 120.000(1) 83_455 . ?
O1 Eu O3 136.83(8) 42_644 83_455 ?
O1 Eu O3 136.83(8) 86 . ?
O1 Eu O3 73.19(8) 32_545 83_455 ?
O1 Eu O3 63.88(7) 83_455 83_455 ?
O1 Eu O3 73.19(8) 83_455 . ?
O1 Eu O3 73.19(8) . 32_545 ?
O1 Eu O3 63.88(7) 86 83_455 ?
O1 Eu O3 73.19(8) 42_644 . ?
O1 Eu O3 73.19(8) 22_564 83_455 ?
O1 Eu O3 136.83(8) 32_545 . ?
O1 Eu O3 63.88(7) 42_644 32_545 ?
O1 Eu O3 63.88(7) 22_564 . ?
O1 Eu O3 63.88(7) 32_545 32_545 ?
O1 Eu O3 63.88(7) . . ?
O1 Eu O3 73.19(8) 86 32_545 ?
O1 Eu O3 136.83(8) . 83_455 ?
O1 Eu O3 136.83(8) 83_455 32_545 ?
O1 Eu O3 136.83(8) 22_564 32_545 ?
O1 Eu O1 146.39(15) 42_644 83_455 ?
O1 Eu O1 79.00(12) 83_455 . ?
O1 Eu O1 79.01(12) 42_644 22_564 ?
O1 Eu O1 79.01(12) 32_545 83_455 ?
O1 Eu O1 79.01(12) 42_644 86 ?
O1 Eu O1 127.77(15) 86 83_455 ?
O1 Eu O1 127.77(15) 22_564 . ?
O1 Eu O1 86.34(16) 22_564 83_455 ?
O1 Eu O1 127.77(15) 42_644 32_545 ?
O1 Eu O1 86.34(16) 42_644 . ?
O1 Eu O1 86.34(16) 32_545 86 ?
O1 Eu O1 79.01(12) 32_545 . ?
O1 Eu O1 79.01(12) 86 22_564 ?
O1 Eu O1 146.39(15) 86 . ?
O1 Eu O1 146.39(15) 32_545 22_564 ?
O2 Co1 O2 93.01(13) . 101_666 ?
O2 Co1 O2 93.01(13) 5 105_666 ?
O2 Co1 O2 86.99(13) 5 9 ?
O2 Co1 O2 180.0 . 97_666 ?
O2 Co1 O2 93.01(13) 101_666 9 ?
O2 Co1 O2 86.99(13) 101_666 97_666 ?
O2 Co1 O2 86.99(13) 97_666 105_666 ?
O2 Co1 O2 86.99(13) . 5 ?
O2 Co1 O2 86.99(13) . 9 ?
O2 Co1 O2 180.00(5) 101_666 5 ?
O2 Co1 O2 93.01(13) 97_666 9 ?
O2 Co1 O2 93.01(13) . 105_666 ?
O2 Co1 O2 180.00(17) 105_666 9 ?
O2 Co1 O2 86.99(13) 101_666 105_666 ?
O2 Co1 O2 93.01(13) 97_666 5 ?
C2 O3 Eu 122.5(2) . . ?
C2 O3 Eu 122.5(2) 22_564 . ?
C2 O3 C2 115.0(5) 22_564 . ?
C1 O1 Eu 126.3(3) . . ?
C1 O2 Co1 140.2(3) . . ?
O1 C1 C2 117.7(4) . . ?
O2 C1 O1 122.7(4) . . ?
O2 C1 C2 119.6(4) . . ?
O3 C2 C1 109.5(3) . . ?
O3 C2 H2A 109.8 . . ?
O3 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
O1W Co2 O1W 90.0 . 34_545 ?
O1W Co2 O1W 180.0 5 78_455 ?
O1W Co2 O1W 90.0 5 9 ?
O1W Co2 O1W 90.0 34_545 50_554 ?
O1W Co2 O1W 180.0 34_545 9 ?
O1W Co2 O1W 90.0 . 5 ?
O1W Co2 O1W 90.0 50_554 78_455 ?
O1W Co2 O1W 90.0 34_545 5 ?
O1W Co2 O1W 90.0 . 9 ?
O1W Co2 O1W 90.0 50_554 5 ?
O1W Co2 O1W 90.0 50_554 9 ?
O1W Co2 O1W 90.0 . 78_455 ?
O1W Co2 O1W 90.0 78_455 9 ?
O1W Co2 O1W 90.0 34_545 78_455 ?
O1W Co2 O1W 180.0 . 50_554 ?
Co2 O1W H1W 129.0 . . ?
Co2 O1W H1W 129.0(18) . 27_545 ?
H1W O1W H1W 102.1 . 27_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu O3 C2 C1 -2.4(5) . . . . ?
Eu O1 C1 O2 179.8(3) . . . . ?
Eu O1 C1 C2 0.8(6) . . . . ?
Co1 O2 C1 O1 162.7(3) . . . . ?
Co1 O2 C1 C2 -18.3(7) . . . . ?
O1 C1 C2 O3 1.0(6) . . . . ?
O2 C1 C2 O3 -178.0(4) . . . . ?
C2 O3 C2 C1 177.6(5) 22_564 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.201
_oxdiff_exptl_absorpt_empirical_full_min 0.914
####################################################################### 
# 
# 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_gdco
_database_code_depnum_ccdc_archive 'CCDC 2322528'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Co3 Gd2 O36, 1(O)'
_chemical_formula_sum            'C24 H30 Co3 Gd2 O37'
_chemical_formula_weight         1401.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H50 O46 Co3 Gd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.7363(5)
_cell_length_b                   14.7363(5)
_cell_length_c                   15.6706(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2947.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6040
_cell_measurement_theta_min      2.5990
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1358
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -2 0 0.0193
3 2 0 0.0193
1 1 5 0.0998
-1 0 -5 0.0925
5 -7 0 0.0154
-5 7 0 0.0077
5 -2 1 0.0167

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0000 -2.0000 0.0000 0.0848 0.0920 0.2075
3.0000 2.0000 -0.0000 -0.0848 -0.0920 -0.2075
1.0000 1.0000 5.0000 -0.1273 -0.2078 0.0326
-1.0000 -0.0000 -5.0000 0.1388 0.1720 -0.0735
5.0000 -7.0000 0.0000 -0.2602 0.2163 0.0775
-5.0000 7.0000 -0.0000 0.2602 -0.2163 -0.0775
5.0000 -2.0000 1.0000 -0.2233 0.0044 -0.1042

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6943
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.354
_diffrn_reflns_theta_min         1.596
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  41.00   1.00   30.00    --  -26.73  57.00  30.00   64
  2  ω    -93.00 -45.00   1.00   30.00    --  -26.73-178.00  30.00   48
  3  ω     -1.00  52.00   1.00   30.00    --  -26.73  37.00 -90.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0359476000
_diffrn_orient_matrix_UB_12      0.0115009000
_diffrn_orient_matrix_UB_13      -0.0205741000
_diffrn_orient_matrix_UB_21      -0.0068145000
_diffrn_orient_matrix_UB_22      -0.0357713000
_diffrn_orient_matrix_UB_23      -0.0330435000
_diffrn_orient_matrix_UB_31      -0.0418467000
_diffrn_orient_matrix_UB_32      -0.0409595000
_diffrn_orient_matrix_UB_33      0.0230714000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                888
_reflns_number_total             1212
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+11.9158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.08334)
3.a Rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Gd Gd 0.333333 0.666667 0.250000 0.0194(3) Uani 1 6 d S T P . .
Co Co 0.500000 0.500000 0.500000 0.0203(4) Uani 1 4 d S T P . .
O1W O 0.3502(5) 0.4932(5) 0.500000 0.0297(15) Uani 1 2 d S T P . .
H1W H 0.325916 0.544733 0.461851 0.045 Uiso 0.5 1 d R U P . .
O3 O 0.5283(5) 0.7642(2) 0.250000 0.0309(14) Uani 1 2 d S T P . .
O1 O 0.4187(3) 0.6146(3) 0.3551(3) 0.0311(11) Uani 1 1 d . . . . .
O2 O 0.5592(4) 0.6141(5) 0.4083(4) 0.0507(16) Uani 1 1 d . . . . .
C1 C 0.5154(5) 0.6471(6) 0.3594(5) 0.0346(16) Uani 1 1 d . . . . .
C2 C 0.5869(6) 0.7387(7) 0.3035(6) 0.064(3) Uani 1 1 d . . . . .
H2A H 0.631938 0.798595 0.338872 0.077 Uiso 1 1 calc R U . . .
H2B H 0.630925 0.720866 0.269756 0.077 Uiso 1 1 calc R U . . .
O2W O 0.787(6) 0.765(5) 0.500000 0.085(19) Uiso 0.1667 2 d S . P . .


_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
Gd O3 2.488(6) . ?
Gd O3 2.488(6) 3_565 ?
Gd O3 2.488(6) 2_665 ?
Gd O1 2.418(4) 3_565 ?
Gd O1 2.418(4) 12_565 ?
Gd O1 2.418(4) 2_665 ?
Gd O1 2.418(4) . ?
Gd O1 2.418(4) 10_665 ?
Gd O1 2.418(4) 11 ?
Co O1W 2.159(6) 13_666 ?
Co O1W 2.158(6) . ?
Co O2 2.046(5) . ?
Co O2 2.046(5) 16_556 ?
Co O2 2.046(5) 13_666 ?
Co O2 2.046(5) 4_665 ?
O1W H1W 1.1556 . ?
O3 C2 1.383(8) . ?
O3 C2 1.383(8) 12_565 ?
O1 C1 1.257(8) . ?
O2 C1 1.248(8) . ?
C1 C2 1.509(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd O3 120.0 2_665 3_565 ?
O3 Gd O3 120.000(1) 2_665 . ?
O3 Gd O3 120.0 . 3_565 ?
O1 Gd O3 63.22(10) . . ?
O1 Gd O3 74.06(10) 11 3_565 ?
O1 Gd O3 63.22(10) 11 2_665 ?
O1 Gd O3 63.22(10) 3_565 3_565 ?
O1 Gd O3 74.06(10) 12_565 2_665 ?
O1 Gd O3 63.22(10) 2_665 2_665 ?
O1 Gd O3 136.49(12) . 2_665 ?
O1 Gd O3 74.06(11) 10_665 . ?
O1 Gd O3 74.06(10) 3_565 2_665 ?
O1 Gd O3 136.49(12) 2_665 3_565 ?
O1 Gd O3 74.06(10) 2_665 . ?
O1 Gd O3 136.49(12) 12_565 3_565 ?
O1 Gd O3 136.49(12) 11 . ?
O1 Gd O3 63.22(10) 10_665 3_565 ?
O1 Gd O3 63.22(10) 12_565 . ?
O1 Gd O3 136.49(12) 10_665 2_665 ?
O1 Gd O3 136.49(12) 3_565 . ?
O1 Gd O3 74.06(11) . 3_565 ?
O1 Gd O1 78.72(18) 2_665 . ?
O1 Gd O1 87.0(2) . 10_665 ?
O1 Gd O1 78.72(18) 2_665 3_565 ?
O1 Gd O1 148.1(2) 11 . ?
O1 Gd O1 87.0(2) 2_665 12_565 ?
O1 Gd O1 126.4(2) 12_565 . ?
O1 Gd O1 126.4(2) 3_565 10_665 ?
O1 Gd O1 78.72(18) 3_565 . ?
O1 Gd O1 126.4(2) 2_665 11 ?
O1 Gd O1 148.1(2) 2_665 10_665 ?
O1 Gd O1 78.72(18) 11 12_565 ?
O1 Gd O1 78.72(18) 11 10_665 ?
O1 Gd O1 87.0(2) 11 3_565 ?
O1 Gd O1 78.72(18) 12_565 10_665 ?
O1 Gd O1 148.1(2) 12_565 3_565 ?
O1W Co O1W 180.0 . 13_666 ?
O2 Co O1W 87.46(18) 16_556 13_666 ?
O2 Co O1W 92.54(18) 16_556 . ?
O2 Co O1W 87.46(18) 4_665 . ?
O2 Co O1W 92.54(18) 4_665 13_666 ?
O2 Co O1W 92.54(18) 13_666 13_666 ?
O2 Co O1W 87.46(18) 13_666 . ?
O2 Co O1W 87.46(18) . 13_666 ?
O2 Co O1W 92.54(18) . . ?
O2 Co O2 180.0(3) 16_556 4_665 ?
O2 Co O2 89.3(4) . 16_556 ?
O2 Co O2 90.7(4) . 4_665 ?
O2 Co O2 180.0(3) . 13_666 ?
O2 Co O2 90.7(4) 16_556 13_666 ?
O2 Co O2 89.3(4) 4_665 13_666 ?
Co O1W H1W 128.0 . . ?
C2 O3 Gd 122.7(4) 12_565 . ?
C2 O3 Gd 122.7(4) . . ?
C2 O3 C2 114.5(8) 12_565 . ?
C1 O1 Gd 125.8(4) . . ?
C1 O2 Co 131.4(5) . . ?
O1 C1 C2 117.5(6) . . ?
O2 C1 O1 126.4(6) . . ?
O2 C1 C2 116.1(6) . . ?
O3 C2 C1 110.1(6) . . ?
O3 C2 H2A 109.6 . . ?
O3 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd O3 C2 C1 -0.6(10) . . . . ?
Gd O1 C1 O2 -173.1(6) . . . . ?
Gd O1 C1 C2 10.3(10) . . . . ?
Co O2 C1 O1 -0.7(13) . . . . ?
Co O2 C1 C2 175.9(6) . . . . ?
O1 C1 C2 O3 -5.8(12) . . . . ?
O2 C1 C2 O3 177.2(7) . . . . ?
C2 O3 C2 C1 179.4(10) 12_565 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.090
_oxdiff_exptl_absorpt_empirical_full_min 0.874
####################################################################### 
# 
# 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_smco
_database_code_depnum_ccdc_archive 'CCDC 2322526'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 Co3 O36 Sm2, 1(O)'
_chemical_formula_sum            'C24 H36 Co3 O37 Sm2'
_chemical_formula_weight         1394.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H60 Co3 O48 Sm'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.8895(9)
_cell_length_b                   14.8895(9)
_cell_length_c                   15.5803(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2991.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1597
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9670
_cell_measurement_theta_min      2.6010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.830
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1362
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -4 0 0.0109
-5 4 0 0.0109
1 2 -5 0.0697
-1 -2 5 0.0697
4 -5 -1 0.0151
-4 5 0 0.0135
5 1 0 0.0191
2 -5 0 0.0053
-5 -2 0 0.0095

_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.022
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9942 -3.9995 0.0053 -0.2192 0.0284 -0.1210
-4.9942 3.9995 -0.0053 0.2192 -0.0284 0.1210
1.0048 1.9889 -4.9982 -0.1274 0.0229 0.2367
-1.0048 -1.9889 4.9982 0.1274 -0.0229 -0.2367
3.9986 -5.0025 -0.9940 -0.2125 -0.0770 -0.1206
-3.9969 5.0001 -0.0055 0.1909 0.0559 0.1548
4.9899 1.0020 0.0018 -0.1760 0.2467 0.0402
2.0006 -5.0008 0.0044 -0.1171 -0.1372 -0.1579
-4.9890 -2.0023 -0.0011 0.1673 -0.2904 -0.0724

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4121
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.615
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  16.00   1.00   50.00    --  -30.54 -37.00 150.00   58
  2  ω    -68.00 -38.00   1.00   50.00    --  -30.54  19.00 120.00   30
  3  ω     -2.00  49.00   1.00   50.00    --  -30.54  19.00 120.00   51
  4  ω   -109.00 -58.00   1.00   50.00    --  -30.54 -37.00 150.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0370079000
_diffrn_orient_matrix_UB_12      0.0086274000
_diffrn_orient_matrix_UB_13      0.0214815000
_diffrn_orient_matrix_UB_21      0.0406634000
_diffrn_orient_matrix_UB_22      0.0437153000
_diffrn_orient_matrix_UB_23      0.0209960000
_diffrn_orient_matrix_UB_31      0.0015964000
_diffrn_orient_matrix_UB_32      0.0321899000
_diffrn_orient_matrix_UB_33      -0.0342222000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                717
_reflns_number_total             1019
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²+13.3200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1628
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Others
 Fixed Sof: O2W(0.08334)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sm Sm 0.333333 0.666667 0.750000 0.0193(3) Uani 1 6 d S T P . .
Co Co 0.000000 0.500000 0.500000 0.0197(5) Uani 1 4 d S T P . .
O2 O 0.0549(5) 0.6133(5) 0.5928(4) 0.0501(19) Uani 1 1 d . . . . .
O3 O 0.2360(3) 0.7640(3) 0.750000 0.0313(18) Uani 1 2 d S T P . .
O1 O 0.1956(4) 0.6162(4) 0.6441(3) 0.0313(13) Uani 1 1 d . . . . .
O1W O -0.1401(6) 0.5081(6) 0.500000 0.0264(18) Uani 1 2 d S T P . .
C1 C 0.1315(7) 0.6472(7) 0.6402(5) 0.0308(18) Uani 1 1 d . . . . .
C2 C 0.1511(8) 0.7364(8) 0.6979(7) 0.064(4) Uani 1 1 d . . . . .
H2A H 0.163074 0.795458 0.663117 0.077 Uiso 1 1 calc R U . . .
H2B H 0.090419 0.716933 0.733190 0.077 Uiso 1 1 calc R U . . .
O2W O -0.016(5) 0.763(5) 0.500000 0.066(18) Uiso 0.1667 2 d S . P . .
H1W H -0.173(8) 0.464(7) 0.545(5) 0.06(3) Uiso 1 1 d . . . . .


_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
Sm O3 2.511(8) . ?
Sm O3 2.511(8) 2_665 ?
Sm O3 2.511(8) 3_565 ?
Sm O1 2.439(5) 12_566 ?
Sm O1 2.439(5) 10_666 ?
Sm O1 2.439(5) 11_556 ?
Sm O1 2.439(5) 3_565 ?
Sm O1 2.439(5) . ?
Sm O1 2.439(5) 2_665 ?
Co O2 2.056(6) . ?
Co O2 2.056(6) 4_565 ?
Co O2 2.056(6) 13_566 ?
Co O2 2.056(6) 16_556 ?
Co O1W 2.148(8) . ?
Co O1W 2.148(8) 13_566 ?
O2 C1 1.235(9) . ?
O3 C2 1.380(9) . ?
O3 C2 1.380(9) 10_666 ?
O1 C1 1.254(9) . ?
O1W H1W 0.92(9) . ?
C1 C2 1.507(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sm O3 120.000(1) . 2_665 ?
O3 Sm O3 120.000(1) . 3_565 ?
O3 Sm O3 120.0 3_565 2_665 ?
O1 Sm O3 62.55(12) 11_556 3_565 ?
O1 Sm O3 62.55(12) 12_566 2_665 ?
O1 Sm O3 74.51(13) 12_566 . ?
O1 Sm O3 74.51(13) . 2_665 ?
O1 Sm O3 74.51(13) 3_565 . ?
O1 Sm O3 62.55(12) 10_666 . ?
O1 Sm O3 136.72(14) 11_556 . ?
O1 Sm O3 74.51(13) 2_665 3_565 ?
O1 Sm O3 62.55(12) . . ?
O1 Sm O3 136.72(14) 10_666 2_665 ?
O1 Sm O3 74.51(13) 10_666 3_565 ?
O1 Sm O3 136.72(14) 3_565 2_665 ?
O1 Sm O3 136.72(14) 12_566 3_565 ?
O1 Sm O3 62.55(12) 2_665 2_665 ?
O1 Sm O3 62.55(12) 3_565 3_565 ?
O1 Sm O3 136.72(14) 2_665 . ?
O1 Sm O3 136.72(14) . 3_565 ?
O1 Sm O3 74.51(13) 11_556 2_665 ?
O1 Sm O1 79.3(2) 10_666 11_556 ?
O1 Sm O1 86.6(3) 11_556 2_665 ?
O1 Sm O1 149.0(3) 12_566 3_565 ?
O1 Sm O1 79.3(2) 12_566 11_556 ?
O1 Sm O1 86.6(3) 10_666 3_565 ?
O1 Sm O1 125.1(2) 3_565 11_556 ?
O1 Sm O1 79.3(2) . 2_665 ?
O1 Sm O1 149.0(3) . 11_556 ?
O1 Sm O1 79.3(2) 10_666 12_566 ?
O1 Sm O1 149.0(3) 10_666 2_665 ?
O1 Sm O1 79.3(2) 3_565 . ?
O1 Sm O1 125.1(2) 12_566 2_665 ?
O1 Sm O1 86.6(3) 12_566 . ?
O1 Sm O1 79.3(2) 3_565 2_665 ?
O1 Sm O1 125.1(2) 10_666 . ?
O2 Co O2 180.0 . 13_566 ?
O2 Co O2 89.4(4) 13_566 4_565 ?
O2 Co O2 90.6(4) . 4_565 ?
O2 Co O2 89.4(4) . 16_556 ?
O2 Co O2 90.6(4) 13_566 16_556 ?
O2 Co O2 180.0(4) 16_556 4_565 ?
O2 Co O1W 87.3(2) 4_565 13_566 ?
O2 Co O1W 87.3(2) 13_566 13_566 ?
O2 Co O1W 92.7(2) . 13_566 ?
O2 Co O1W 87.3(2) 16_556 . ?
O2 Co O1W 92.7(2) 16_556 13_566 ?
O2 Co O1W 92.7(2) 4_565 . ?
O2 Co O1W 92.7(2) 13_566 . ?
O2 Co O1W 87.3(2) . . ?
O1W Co O1W 180.0(4) . 13_566 ?
C1 O2 Co 131.5(5) . . ?
C2 O3 Sm 122.3(5) 10_666 . ?
C2 O3 Sm 122.3(5) . . ?
C2 O3 C2 115.3(9) . 10_666 ?
C1 O1 Sm 126.7(5) . . ?
Co O1W H1W 98(6) . . ?
O2 C1 O1 126.6(7) . . ?
O2 C1 C2 116.7(7) . . ?
O1 C1 C2 116.7(7) . . ?
O3 C2 C1 111.0(7) . . ?
O3 C2 H2A 109.4 . . ?
O3 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm O3 C2 C1 -3.3(11) . . . . ?
Sm O1 C1 O2 -171.3(7) . . . . ?
Sm O1 C1 C2 10.1(12) . . . . ?
Co O2 C1 O1 -2.1(15) . . . . ?
Co O2 C1 C2 176.4(7) . . . . ?
O2 C1 C2 O3 177.4(8) . . . . ?
O1 C1 C2 O3 -3.9(13) . . . . ?
C2 O3 C2 C1 176.7(11) 10_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.344
_oxdiff_exptl_absorpt_empirical_full_min 0.889
####################################################################### 
# 
# 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_cub_lucooda
_database_code_depnum_ccdc_archive 'CCDC 2322533'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Co2 Lu2 O30, Co H6 O6, 2(O)'
_chemical_formula_sum            'C24 H30 Co3 Lu2 O38'
_chemical_formula_weight         1453.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         Yb2Co3C24H30O38
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   25.4349(2)
_cell_length_b                   25.4349(2)
_cell_length_c                   25.4349(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16454.7(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3654
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.6850
_cell_measurement_theta_min      3.1960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.064
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 0 0.0826
-1 -1 5 0.0820
1 1 -5 0.0820
-3 -5 1 0.0586
-4 0 -5 0.0902
5 5 2 0.0806
2 5 -2 0.0889
2 5 4 0.0871
0 5 -1 0.0795
-1 0 0 0.0595
1 0 0 0.0687
4 -5 0 0.0826
0 -5 -1 0.0904

_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.128
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.0093 4.9909 0.0051 0.0409 0.1409 -0.1017
-0.9988 -1.0014 4.9986 0.0192 0.0767 0.1214
0.9988 1.0014 -4.9986 -0.0192 -0.0767 -0.1214
-2.9918 -5.0026 1.0013 -0.1375 0.0303 0.0859
-4.0002 -0.0065 -4.9940 -0.1166 0.0264 -0.1325
4.9919 5.0058 1.9954 0.2013 -0.0371 -0.0086
1.9917 5.0009 -1.9999 0.1111 -0.0205 -0.1135
1.9913 5.0007 3.9975 0.1772 0.0564 0.0195
-0.0086 4.9976 -0.9984 0.0914 0.0375 -0.1022
-1.0002 -0.0017 0.0010 -0.0154 0.0226 -0.0054
1.0002 0.0017 -0.0010 0.0154 -0.0226 0.0054
4.0093 -4.9909 -0.0051 -0.0409 -0.1409 0.1017
-0.0000 -5.0000 -1.0000 -0.1136 -0.0630 0.0579

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_unetI/netI     0.0045
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.241
_diffrn_reflns_theta_min         2.774
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2536
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     79.00 115.00   0.75   30.00    --   30.29 178.00-150.00   48
  2  ω    -95.00 -11.00   0.75   30.00    --  -31.07 -57.00 -30.00  112
  3  ω    -28.00  17.00   0.75   30.00    --  -31.07  37.00 -90.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0153528000
_diffrn_orient_matrix_UB_12      0.0205153000
_diffrn_orient_matrix_UB_13      0.0110247000
_diffrn_orient_matrix_UB_21      -0.0226275000
_diffrn_orient_matrix_UB_22      0.0100367000
_diffrn_orient_matrix_UB_23      0.0128302000
_diffrn_orient_matrix_UB_31      0.0054677000
_diffrn_orient_matrix_UB_32      -0.0160074000
_diffrn_orient_matrix_UB_33      0.0221678000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                766
_reflns_number_total             858
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0213
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+87.5607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.166667)
3.a Free rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Lu Lu 0.250000 0.500000 0.500000 0.01790(13) Uani 1 6 d S T P . .
Co1 Co 0.250000 0.250000 0.500000 0.0156(2) Uani 1 6 d S T P . .
Co2 Co 0.375000 0.375000 0.375000 0.0348(3) Uani 1 12 d S T P . .
O2 O 0.23656(7) 0.32825(7) 0.47718(7) 0.0261(4) Uani 1 1 d . . . . .
O1 O 0.24125(7) 0.41448(7) 0.46898(7) 0.0292(4) Uani 1 1 d . . . . .
O1W O 0.29321(13) 0.375000 0.375000 0.0498(8) Uani 1 2 d GS T P . .
H1W H 0.274761 0.382046 0.401973 0.075 Uiso 0.5 1 d G U P . .
O3 O 0.250000 0.43332(7) 0.56668(7) 0.0257(5) Uani 1 2 d S T P . .
C1 C 0.24142(11) 0.37302(12) 0.49626(9) 0.0228(6) Uani 1 1 d . . . . .
C2 C 0.24746(12) 0.37932(10) 0.55487(11) 0.0347(6) Uani 1 1 d . . . . .
H2A H 0.217778 0.363453 0.572801 0.042 Uiso 1 1 calc R U . . .
H2B H 0.279291 0.361912 0.566630 0.042 Uiso 1 1 calc R U . . .
O2W O 0.1682(4) 0.375000 0.375000 0.061(3) Uani 0.3333 2 d S T P . .


_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
Lu O1 2.3245(18) 43 ?
Lu O1 2.3245(18) . ?
Lu O1 2.3244(18) 55_554 ?
Lu O1 2.3244(18) 13_456 ?
Lu O1 2.3244(18) 34_545 ?
Lu O1 2.3245(18) 70_464 ?
Lu O3 2.399(2) 34_545 ?
Lu O3 2.399(2) 55_554 ?
Lu O3 2.399(2) . ?
Co1 O2 2.1010(18) 107_656 ?
Co1 O2 2.1010(18) 169_556 ?
Co1 O2 2.1010(18) 32_545 ?
Co1 O2 2.1010(18) 83_455 ?
Co1 O2 2.1010(18) 152_565 ?
Co1 O2 2.1011(18) . ?
Co2 O1W 2.080(3) 34_545 ?
Co2 O1W 2.080(3) . ?
Co2 O1W 2.080(3) 78_455 ?
Co2 O1W 2.080(3) 9 ?
Co2 O1W 2.080(3) 50_554 ?
Co2 O1W 2.080(3) 5 ?
O2 C1 1.244(3) . ?
O1 C1 1.262(3) . ?
O1W H1W 0.8503 . ?
O1W H1W 0.85(8) 76_455 ?
O3 C2 1.407(3) . ?
O3 C2 1.407(3) 43 ?
C1 C2 1.507(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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 Lu O1 78.73(7) 43 13_456 ?
O1 Lu O1 78.73(7) 34_545 55_554 ?
O1 Lu O1 78.73(7) 34_545 . ?
O1 Lu O1 86.33(9) 43 34_545 ?
O1 Lu O1 130.12(9) 43 . ?
O1 Lu O1 144.15(9) 13_456 34_545 ?
O1 Lu O1 130.12(9) 13_456 55_554 ?
O1 Lu O1 78.73(7) 43 70_464 ?
O1 Lu O1 86.33(9) 70_464 55_554 ?
O1 Lu O1 78.73(7) 13_456 70_464 ?
O1 Lu O1 86.33(9) 13_456 . ?
O1 Lu O1 130.12(9) 34_545 70_464 ?
O1 Lu O1 144.16(9) 70_464 . ?
O1 Lu O1 144.15(9) 43 55_554 ?
O1 Lu O1 78.73(7) 55_554 . ?
O1 Lu O3 65.06(4) 55_554 55_554 ?
O1 Lu O3 65.06(4) 34_545 34_545 ?
O1 Lu O3 65.06(4) 13_456 55_554 ?
O1 Lu O3 72.08(4) 13_456 . ?
O1 Lu O3 136.84(5) . 34_545 ?
O1 Lu O3 72.08(4) 34_545 . ?
O1 Lu O3 72.08(4) 70_464 55_554 ?
O1 Lu O3 136.84(5) 70_464 . ?
O1 Lu O3 72.08(4) 55_554 34_545 ?
O1 Lu O3 136.84(5) 55_554 . ?
O1 Lu O3 136.84(5) 43 55_554 ?
O1 Lu O3 65.06(4) . . ?
O1 Lu O3 136.84(5) 34_545 55_554 ?
O1 Lu O3 72.08(4) 43 34_545 ?
O1 Lu O3 136.84(5) 13_456 34_545 ?
O1 Lu O3 72.08(4) . 55_554 ?
O1 Lu O3 65.06(4) 43 . ?
O1 Lu O3 65.06(4) 70_464 34_545 ?
O3 Lu O3 120.0 . 34_545 ?
O3 Lu O3 120.0 . 55_554 ?
O3 Lu O3 120.0 34_545 55_554 ?
O2 Co1 O2 93.59(7) 107_656 . ?
O2 Co1 O2 86.42(7) 152_565 169_556 ?
O2 Co1 O2 180.0 169_556 . ?
O2 Co1 O2 93.58(7) 152_565 . ?
O2 Co1 O2 180.00(10) 107_656 83_455 ?
O2 Co1 O2 93.58(7) 83_455 169_556 ?
O2 Co1 O2 86.42(7) 107_656 152_565 ?
O2 Co1 O2 93.58(7) 32_545 169_556 ?
O2 Co1 O2 93.58(7) 83_455 152_565 ?
O2 Co1 O2 86.41(7) 83_455 . ?
O2 Co1 O2 93.58(7) 107_656 32_545 ?
O2 Co1 O2 86.42(7) 32_545 . ?
O2 Co1 O2 86.42(7) 83_455 32_545 ?
O2 Co1 O2 86.42(7) 107_656 169_556 ?
O2 Co1 O2 180.0 152_565 32_545 ?
O1W Co2 O1W 180.0 34_545 9 ?
O1W Co2 O1W 90.0 50_554 78_455 ?
O1W Co2 O1W 180.0 50_554 . ?
O1W Co2 O1W 90.0 34_545 50_554 ?
O1W Co2 O1W 90.0 34_545 . ?
O1W Co2 O1W 90.0 9 50_554 ?
O1W Co2 O1W 90.0 78_455 . ?
O1W Co2 O1W 90.0 34_545 5 ?
O1W Co2 O1W 180.0 5 78_455 ?
O1W Co2 O1W 90.0 9 5 ?
O1W Co2 O1W 90.0 9 . ?
O1W Co2 O1W 90.0 50_554 5 ?
O1W Co2 O1W 90.0 5 . ?
O1W Co2 O1W 90.0 34_545 78_455 ?
O1W Co2 O1W 90.0 9 78_455 ?
C1 O2 Co1 138.01(18) . . ?
C1 O1 Lu 126.50(17) . . ?
Co2 O1W H1W 123(2) . 76_455 ?
Co2 O1W H1W 123.5 . . ?
H1W O1W H1W 113.0 . 76_455 ?
C2 O3 Lu 122.63(14) 43 . ?
C2 O3 Lu 122.63(14) . . ?
C2 O3 C2 114.7(3) . 43 ?
O2 C1 O1 123.4(2) . . ?
O2 C1 C2 119.5(2) . . ?
O1 C1 C2 117.1(2) . . ?
O3 C2 C1 108.6(2) . . ?
O3 C2 H2A 110.0 . . ?
O3 C2 H2B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu O1 C1 O2 -179.98(18) . . . . ?
Lu O1 C1 C2 0.5(4) . . . . ?
Lu O3 C2 C1 -3.6(3) . . . . ?
Co1 O2 C1 O1 163.20(19) . . . . ?
Co1 O2 C1 C2 -17.3(4) . . . . ?
O2 C1 C2 O3 -177.5(2) . . . . ?
O1 C1 C2 O3 2.0(3) . . . . ?
C2 O3 C2 C1 176.4(3) 43 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.155
_oxdiff_exptl_absorpt_empirical_full_min 0.869
####################################################################### 
# 
# 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_hex_cecooda
_database_code_depnum_ccdc_archive 'CCDC 2322534'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Ce2 Co3 O36, 4.5(O)'
_chemical_formula_sum            'C24 H30 Ce2 Co3 O40.50'
_chemical_formula_weight         1423.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H36 Ce2 Co3 O40'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   15.2306(2)
_cell_length_b                   15.2306(2)
_cell_length_c                   15.2343(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3060.46(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6503
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.9700
_cell_measurement_theta_min      2.6610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1390
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 2 0 0.0293
4 -5 0 0.0240
-1 5 -2 0.0658
-5 5 1 0.0439
1 -5 2 0.0225
5 -3 -5 0.0469
-4 0 -5 0.0459
2 1 5 0.0487
5 -2 0 0.0293
-1 0 0 0.0240
0 -4 -3 0.0339
-1 4 3 0.0561
-1 4 0 0.0527
-3 4 -2 0.0570

_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.059
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9926 1.9974 0.0002 0.0462 -0.0869 0.2124
3.9939 -4.9924 0.0004 0.1357 0.1279 -0.1606
-0.9976 4.9919 -1.9973 -0.1955 -0.1756 -0.0089
-4.9927 4.9925 0.9980 -0.1206 -0.0987 0.2236
0.9976 -4.9919 1.9973 0.1955 0.1756 0.0089
4.9941 -2.9961 -4.9915 0.0769 -0.0943 -0.3066
-3.9926 0.0002 -4.9911 0.1906 -0.2406 0.0772
1.9956 0.9984 4.9912 -0.1822 0.2023 0.0072
4.9926 -1.9974 -0.0002 -0.0462 0.0869 -0.2124
-1.0000 -0.0000 -0.0000 0.0296 -0.0105 0.0436
0.0000 -4.0000 -3.0000 0.2470 -0.0506 -0.0474
-1.0000 4.0000 3.0000 -0.2174 0.0400 0.0910
-1.0000 4.0000 0.0000 -0.1739 -0.0792 0.0327
-3.0000 4.0000 -2.0000 -0.0857 -0.1798 0.0811

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13401
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         2.675
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  11.00   1.00   22.50    --   -0.39  77.00  90.00   26
  2  ω     34.00  60.00   1.00   22.50    --   -0.39  77.00  90.00   26
  3  ω     96.00 121.00   1.00   90.00    --   30.29 178.00-180.00   25
  4  ω     -9.00  24.00   1.00   90.00    --   30.29  89.00 -12.00   33
  5  ω     57.00 119.00   1.00   90.00    --   30.29 178.00 -30.00   62
  6  ω   -114.00  32.00   1.00   90.00    --  -31.07   0.00-150.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0296092000
_diffrn_orient_matrix_UB_12      -0.0508785000
_diffrn_orient_matrix_UB_13      -0.0144946000
_diffrn_orient_matrix_UB_21      0.0105471000
_diffrn_orient_matrix_UB_22      -0.0171690000
_diffrn_orient_matrix_UB_23      0.0397576000
_diffrn_orient_matrix_UB_31      -0.0436237000
_diffrn_orient_matrix_UB_32      -0.0027274000
_diffrn_orient_matrix_UB_33      0.0194229000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1147
_reflns_number_total             1327
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+6.2171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.125) O3W(0.25)
3.a Rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ce Ce 0.666667 0.333333 0.250000 0.01896(16) Uani 1 6 d S T P . .
Co Co 0.500000 0.500000 0.500000 0.0204(2) Uani 1 4 d S T P . .
O1W O 0.6448(2) 0.5083(2) 0.500000 0.0292(6) Uani 1 2 d S T P . .
H1W H 0.649017 0.476457 0.455827 0.044 Uiso 0.5 1 d R U P . .
O1 O 0.57590(17) 0.38220(18) 0.35719(15) 0.0343(5) Uani 1 1 d . . . . .
O3 O 0.4719(2) 0.23594(12) 0.250000 0.0338(7) Uani 1 2 d S T P . .
O2 O 0.44102(18) 0.3890(2) 0.40465(19) 0.0520(8) Uani 1 1 d . . . . .
C1 C 0.4826(2) 0.3526(3) 0.3584(2) 0.0347(7) Uani 1 1 d . . . . .
C2 C 0.4149(3) 0.2662(3) 0.3000(3) 0.0665(16) Uani 1 1 d . . . . .
H2A H 0.366184 0.209762 0.335263 0.080 Uiso 1 1 calc R U . . .
H2B H 0.377702 0.286741 0.261352 0.080 Uiso 1 1 calc R U . . .
O2W O 0.214(3) 0.261(3) 0.500000 0.151(13) Uiso 0.25 2 d S . P . .
O3W O 0.151(2) 0.167(2) 0.316(2) 0.176(11) Uiso 0.25 1 d . . P . .


_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
Ce O1 2.482(2) 11_655 ?
Ce O1 2.482(2) 3_665 ?
Ce O1 2.482(2) 12 ?
Ce O1 2.482(2) . ?
Ce O1 2.482(2) 10_665 ?
Ce O1 2.482(2) 2_655 ?
Ce O3 2.569(3) 3_665 ?
Ce O3 2.569(3) 2_655 ?
Ce O3 2.569(3) . ?
Co O1W 2.145(3) . ?
Co O1W 2.145(3) 13_666 ?
Co O2 2.064(2) 16_556 ?
Co O2 2.064(2) 4_665 ?
Co O2 2.064(2) . ?
Co O2 2.064(2) 13_666 ?
O1W H1W 0.8509 . ?
O1W H1W 0.85(7) 16_556 ?
O1 C1 1.257(4) . ?
O3 C2 1.395(4) 12 ?
O3 C2 1.395(4) . ?
O2 C1 1.248(4) . ?
C1 C2 1.494(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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 Ce O1 122.32(10) 11_655 2_655 ?
O1 Ce O1 122.32(10) 3_665 10_665 ?
O1 Ce O1 81.42(9) 3_665 . ?
O1 Ce O1 81.42(9) 12 10_665 ?
O1 Ce O1 81.42(9) 2_655 . ?
O1 Ce O1 122.32(10) 12 . ?
O1 Ce O1 84.19(12) 11_655 3_665 ?
O1 Ce O1 81.42(9) 11_655 12 ?
O1 Ce O1 81.42(9) 2_655 3_665 ?
O1 Ce O1 149.90(11) 11_655 . ?
O1 Ce O1 149.90(11) 12 3_665 ?
O1 Ce O1 84.19(12) 2_655 12 ?
O1 Ce O1 81.42(9) 11_655 10_665 ?
O1 Ce O1 149.90(11) 2_655 10_665 ?
O1 Ce O1 84.19(12) 10_665 . ?
O1 Ce O3 61.16(5) 11_655 2_655 ?
O1 Ce O3 137.91(6) 10_665 2_655 ?
O1 Ce O3 137.91(6) 11_655 . ?
O1 Ce O3 61.16(5) 12 . ?
O1 Ce O3 137.91(6) . 2_655 ?
O1 Ce O3 61.16(5) 2_655 2_655 ?
O1 Ce O3 61.16(5) 10_665 3_665 ?
O1 Ce O3 74.95(6) 10_665 . ?
O1 Ce O3 61.16(5) . . ?
O1 Ce O3 74.95(6) 12 2_655 ?
O1 Ce O3 137.91(6) 2_655 3_665 ?
O1 Ce O3 137.91(6) 12 3_665 ?
O1 Ce O3 74.95(6) 2_655 . ?
O1 Ce O3 74.95(6) 3_665 2_655 ?
O1 Ce O3 137.91(6) 3_665 . ?
O1 Ce O3 74.95(6) . 3_665 ?
O1 Ce O3 61.16(5) 3_665 3_665 ?
O1 Ce O3 74.95(6) 11_655 3_665 ?
O3 Ce O3 120.0 2_655 . ?
O3 Ce O3 120.0 . 3_665 ?
O3 Ce O3 120.0 2_655 3_665 ?
O1W Co O1W 180.0 13_666 . ?
O2 Co O1W 86.45(9) . 13_666 ?
O2 Co O1W 93.55(9) 4_665 13_666 ?
O2 Co O1W 93.55(9) 13_666 13_666 ?
O2 Co O1W 93.55(9) 16_556 . ?
O2 Co O1W 93.55(9) . . ?
O2 Co O1W 86.45(9) 16_556 13_666 ?
O2 Co O1W 86.45(9) 4_665 . ?
O2 Co O1W 86.45(9) 13_666 . ?
O2 Co O2 89.48(19) 13_666 4_665 ?
O2 Co O2 90.52(18) 13_666 16_556 ?
O2 Co O2 180.00(15) 16_556 4_665 ?
O2 Co O2 89.48(19) . 16_556 ?
O2 Co O2 180.0 13_666 . ?
O2 Co O2 90.52(18) . 4_665 ?
Co O1W H1W 109.6(16) . 16_556 ?
Co O1W H1W 109.6 . . ?
H1W O1W H1W 104.5 . 16_556 ?
C1 O1 Ce 126.9(2) . . ?
C2 O3 Ce 122.61(19) . . ?
C2 O3 Ce 122.61(19) 12 . ?
C2 O3 C2 114.8(4) 12 . ?
C1 O2 Co 130.7(2) . . ?
O1 C1 C2 117.8(3) . . ?
O2 C1 O1 125.7(3) . . ?
O2 C1 C2 116.5(3) . . ?
O3 C2 C1 110.2(3) . . ?
O3 C2 H2A 109.6 . . ?
O3 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce O1 C1 O2 -168.9(3) . . . . ?
Ce O1 C1 C2 11.3(5) . . . . ?
Ce O3 C2 C1 -6.6(5) . . . . ?
Co O2 C1 O1 -4.5(6) . . . . ?
Co O2 C1 C2 175.3(3) . . . . ?
O1 C1 C2 O3 -2.4(6) . . . . ?
O2 C1 C2 O3 177.8(4) . . . . ?
C2 O3 C2 C1 173.4(5) 12 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.321
_oxdiff_exptl_absorpt_empirical_full_min 0.854
####################################################################### 
# 
# 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_hex_prcooda
_database_code_depnum_ccdc_archive 'CCDC 2322535'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Co3 O36 Pr2, 4.5(O)'
_chemical_formula_sum            'C24 H30 Co3 O40.50 Pr2'
_chemical_formula_weight         1425.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         Pr2Co3C24H36O40
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   15.2346(3)
_cell_length_b                   15.2346(3)
_cell_length_c                   15.2447(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3064.17(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.6900
_cell_measurement_theta_min      2.6630
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    2.444
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1394
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0300
-5 2 0 0.0468
0 1 0 0.0300
4 1 -4 0.0495
-4 -1 4 0.0495
-4 9 4 0.0353
-5 3 -5 0.0602
5 -2 1 0.0337
5 -2 -2 0.0504
1 0 -5 0.0774
-1 1 0 0.0333
-1 5 -5 0.0402
4 -2 5 0.0246

_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 -0.9990 0.0001 -0.0260 0.0469 -0.0027
-4.9935 1.9963 -0.0002 -0.1605 -0.0671 -0.1566
0.0002 0.9990 -0.0001 0.0260 -0.0469 0.0027
3.9950 1.0017 -3.9957 0.0840 -0.1225 0.2704
-3.9950 -1.0017 3.9957 -0.0840 0.1225 -0.2704
-3.9931 8.9879 3.9944 0.1761 -0.3466 -0.2435
-4.9937 2.9970 -4.9947 -0.2745 -0.1818 0.0186
4.9935 -1.9966 0.9991 0.1885 0.0807 0.1221
4.9933 -1.9956 -1.9976 0.1044 0.0400 0.2257
0.9984 0.0021 -4.9944 -0.0975 -0.0731 0.2050
-0.9986 0.9986 -0.0001 -0.0165 -0.0416 -0.0297
-0.9982 4.9962 -4.9951 -0.0525 -0.2970 0.1536
3.9951 -1.9984 4.9946 0.2580 0.1402 -0.0483

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  25.00   1.00    7.50    --   -0.39  77.00 150.00   26
  2  ω    -36.00  -6.00   1.00    7.50    --   -0.39  77.00 150.00   30
  3  ω     92.00 119.00   1.00   30.00    --   30.13 178.00-150.00   27
  4  ω     59.00 113.00   1.00   30.00    --   30.13 178.00 -90.00   54
  5  ω    -61.00  43.00   1.00   30.00    --  -30.91  57.00 120.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0425408000
_diffrn_orient_matrix_UB_12      0.0260330000
_diffrn_orient_matrix_UB_13      0.0280459000
_diffrn_orient_matrix_UB_21      -0.0053376000
_diffrn_orient_matrix_UB_22      -0.0469614000
_diffrn_orient_matrix_UB_23      0.0135533000
_diffrn_orient_matrix_UB_31      0.0324428000
_diffrn_orient_matrix_UB_32      0.0026783000
_diffrn_orient_matrix_UB_33      -0.0345531000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1089
_reflns_number_total             1330
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.365
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1330
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²+4.9435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1W-H1W
 0.85 with sigma of 0.02
3. Others
 Fixed Sof: H1W(0.5) O2W(0.125) O3W(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pr Pr 0.666667 0.333333 0.750000 0.0185(2) Uani 1 6 d S T P . .
Co Co 0.500000 0.000000 0.500000 0.0187(3) Uani 1 4 d S T P . .
O1W O 0.4920(3) 0.1367(3) 0.500000 0.0270(7) Uani 1 2 d DS T P . .
H1W H 0.531(5) 0.166(6) 0.544(4) 0.040 Uiso 0.5 1 d D U P . .
O1 O 0.6179(2) 0.1939(2) 0.64278(18) 0.0326(6) Uani 1 1 d . . . . .
O3 O 0.76404(15) 0.23596(15) 0.750000 0.0308(9) Uani 1 2 d S T P . .
O2 O 0.6111(3) 0.0520(2) 0.5951(2) 0.0506(9) Uani 1 1 d . . . . .
C1 C 0.6474(3) 0.1303(3) 0.6415(3) 0.0330(8) Uani 1 1 d . . . . .
C2 C 0.7336(4) 0.1486(4) 0.6997(4) 0.0642(18) Uani 1 1 d . . . . .
H2A H 0.713071 0.090791 0.738194 0.077 Uiso 1 1 calc R U . . .
H2B H 0.790047 0.156400 0.664401 0.077 Uiso 1 1 calc R U . . .
O2W O 0.735(3) -0.053(3) 0.500000 0.143(14) Uiso 0.25 2 d S . P . .
O3W O 0.831(3) -0.014(2) 0.679(2) 0.156(11) Uiso 0.25 1 d . . P . .


_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
Pr O1 2.482(3) . ?
Pr O1 2.482(3) 3_665 ?
Pr O1 2.482(3) 12_556 ?
Pr O1 2.482(3) 10_666 ?
Pr O1 2.482(3) 11_656 ?
Pr O1 2.482(3) 2_655 ?
Pr O3 2.569(4) 2_655 ?
Pr O3 2.569(4) 3_665 ?
Pr O3 2.569(4) . ?
Co O1W 2.146(3) 13_656 ?
Co O1W 2.146(3) . ?
Co O2 2.062(3) 13_656 ?
Co O2 2.062(3) 16_556 ?
Co O2 2.062(3) . ?
Co O2 2.062(3) 4_655 ?
O1W H1W 0.85(2) . ?
O1W H1W 0.85(2) 16_556 ?
O1 C1 1.255(4) . ?
O3 C2 1.399(4) . ?
O3 C2 1.399(4) 10_666 ?
O2 C1 1.253(4) . ?
C1 C2 1.493(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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 Pr O1 122.33(12) . 10_666 ?
O1 Pr O1 81.33(10) 11_656 12_556 ?
O1 Pr O1 122.33(13) 11_656 3_665 ?
O1 Pr O1 84.31(14) . 11_656 ?
O1 Pr O1 81.33(10) . 3_665 ?
O1 Pr O1 81.33(10) 10_666 11_656 ?
O1 Pr O1 81.33(10) 10_666 12_556 ?
O1 Pr O1 81.33(10) . 2_655 ?
O1 Pr O1 122.33(13) 2_655 12_556 ?
O1 Pr O1 84.31(14) 10_666 2_655 ?
O1 Pr O1 149.97(14) 10_666 3_665 ?
O1 Pr O1 149.97(14) 11_656 2_655 ?
O1 Pr O1 81.33(10) 2_655 3_665 ?
O1 Pr O1 149.97(14) . 12_556 ?
O1 Pr O1 84.31(14) 12_556 3_665 ?
O1 Pr O3 137.84(7) 2_655 3_665 ?
O1 Pr O3 137.84(7) 11_656 2_655 ?
O1 Pr O3 74.99(7) . 3_665 ?
O1 Pr O3 61.16(6) 10_666 . ?
O1 Pr O3 61.16(6) 12_556 2_655 ?
O1 Pr O3 74.99(7) 11_656 . ?
O1 Pr O3 61.16(6) 11_656 3_665 ?
O1 Pr O3 74.99(7) 2_655 . ?
O1 Pr O3 61.16(6) 2_655 2_655 ?
O1 Pr O3 137.84(7) 12_556 . ?
O1 Pr O3 74.99(7) 3_665 2_655 ?
O1 Pr O3 137.84(7) 3_665 . ?
O1 Pr O3 137.84(7) 10_666 3_665 ?
O1 Pr O3 137.85(7) . 2_655 ?
O1 Pr O3 74.99(7) 10_666 2_655 ?
O1 Pr O3 74.99(7) 12_556 3_665 ?
O1 Pr O3 61.16(6) . . ?
O1 Pr O3 61.16(6) 3_665 3_665 ?
O3 Pr O3 120.0 . 3_665 ?
O3 Pr O3 120.000(1) . 2_655 ?
O3 Pr O3 120.0 2_655 3_665 ?
O1W Co O1W 180.0 . 13_656 ?
O2 Co O1W 86.47(10) 13_656 . ?
O2 Co O1W 86.47(10) 16_556 13_656 ?
O2 Co O1W 86.47(10) . 13_656 ?
O2 Co O1W 93.53(10) 16_556 . ?
O2 Co O1W 93.53(10) 4_655 13_656 ?
O2 Co O1W 93.53(10) . . ?
O2 Co O1W 93.53(10) 13_656 13_656 ?
O2 Co O1W 86.47(10) 4_655 . ?
O2 Co O2 180.0 13_656 . ?
O2 Co O2 180.00(17) 16_556 4_655 ?
O2 Co O2 90.7(2) 13_656 16_556 ?
O2 Co O2 89.3(2) 16_556 . ?
O2 Co O2 90.7(2) 4_655 . ?
O2 Co O2 89.3(2) 13_656 4_655 ?
Co O1W H1W 98(6) . . ?
Co O1W H1W 98(6) . 16_556 ?
H1W O1W H1W 102(10) . 16_556 ?
C1 O1 Pr 127.0(2) . . ?
C2 O3 Pr 122.5(2) 10_666 . ?
C2 O3 Pr 122.5(2) . . ?
C2 O3 C2 115.0(4) . 10_666 ?
C1 O2 Co 130.4(3) . . ?
O1 C1 C2 117.9(3) . . ?
O2 C1 O1 126.0(3) . . ?
O2 C1 C2 116.2(3) . . ?
O3 C2 C1 110.2(3) . . ?
O3 C2 H2A 109.6 . . ?
O3 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pr O1 C1 O2 168.9(4) . . . . ?
Pr O1 C1 C2 -11.4(6) . . . . ?
Pr O3 C2 C1 6.5(6) . . . . ?
Co O2 C1 O1 4.3(7) . . . . ?
Co O2 C1 C2 -175.5(4) . . . . ?
O1 C1 C2 O3 2.5(7) . . . . ?
O2 C1 C2 O3 -177.8(4) . . . . ?
C2 O3 C2 C1 -173.5(6) 10_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.253
_oxdiff_exptl_absorpt_empirical_full_min 0.810
####################################################################### 
# 
# 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_smco_1
_database_code_depnum_ccdc_archive 'CCDC 2322536'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 Co3 O36 Sm2, 1(O)'
_chemical_formula_sum            'C24 H36 Co3 O37 Sm2'
_chemical_formula_weight         1394.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H60 Co3 O48 Sm'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.8895(9)
_cell_length_b                   14.8895(9)
_cell_length_c                   15.5803(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2991.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1597
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9670
_cell_measurement_theta_min      2.6010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.830
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale pink'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1362
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -4 0 0.0109
-5 4 0 0.0109
1 2 -5 0.0697
-1 -2 5 0.0697
4 -5 -1 0.0151
-4 5 0 0.0135
5 1 0 0.0191
2 -5 0 0.0053
-5 -2 0 0.0095

_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.022
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9942 -3.9995 0.0053 -0.2192 0.0284 -0.1210
-4.9942 3.9995 -0.0053 0.2192 -0.0284 0.1210
1.0048 1.9889 -4.9982 -0.1274 0.0229 0.2367
-1.0048 -1.9889 4.9982 0.1274 -0.0229 -0.2367
3.9986 -5.0025 -0.9940 -0.2125 -0.0770 -0.1206
-3.9969 5.0001 -0.0055 0.1909 0.0559 0.1548
4.9899 1.0020 0.0018 -0.1760 0.2467 0.0402
2.0006 -5.0008 0.0044 -0.1171 -0.1372 -0.1579
-4.9890 -2.0023 -0.0011 0.1673 -0.2904 -0.0724

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4121
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.615
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  16.00   1.00   50.00    --  -30.54 -37.00 150.00   58
  2  ω    -68.00 -38.00   1.00   50.00    --  -30.54  19.00 120.00   30
  3  ω     -2.00  49.00   1.00   50.00    --  -30.54  19.00 120.00   51
  4  ω   -109.00 -58.00   1.00   50.00    --  -30.54 -37.00 150.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0370079000
_diffrn_orient_matrix_UB_12      0.0086274000
_diffrn_orient_matrix_UB_13      0.0214815000
_diffrn_orient_matrix_UB_21      0.0406634000
_diffrn_orient_matrix_UB_22      0.0437153000
_diffrn_orient_matrix_UB_23      0.0209960000
_diffrn_orient_matrix_UB_31      0.0015964000
_diffrn_orient_matrix_UB_32      0.0321899000
_diffrn_orient_matrix_UB_33      -0.0342222000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                717
_reflns_number_total             1019
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²+13.3199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1628
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Others
 Fixed Sof: O2W(0.08334)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.333333 0.666667 0.750000 0.0193(3) Uani 1 6 d S T P . .
Co02 Co 0.000000 0.500000 0.500000 0.0197(5) Uani 1 4 d S T P . .
O1 O 0.0549(5) 0.6133(5) 0.5928(4) 0.0501(19) Uani 1 1 d . . . . .
O3 O 0.2360(3) 0.7640(3) 0.750000 0.0313(18) Uani 1 2 d S T P . .
O2 O 0.1956(4) 0.6162(4) 0.6441(3) 0.0313(13) Uani 1 1 d . . . . .
O1W O -0.1401(6) 0.5081(6) 0.500000 0.0264(18) Uani 1 2 d S T P . .
C1 C 0.1315(7) 0.6472(7) 0.6402(5) 0.0308(18) Uani 1 1 d . . . . .
C2 C 0.1511(8) 0.7364(8) 0.6979(7) 0.064(4) Uani 1 1 d . . . . .
H2A H 0.163074 0.795458 0.663117 0.077 Uiso 1 1 calc R U . . .
H2B H 0.090419 0.716933 0.733190 0.077 Uiso 1 1 calc R U . . .
O2W O -0.016(5) 0.763(5) 0.500000 0.066(18) Uiso 0.1667 2 d S . P . .
H1W H -0.173(8) 0.464(7) 0.545(5) 0.06(3) Uiso 1 1 d . . . . .


_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 O3 2.511(8) . ?
Sm1 O3 2.511(8) 2_665 ?
Sm1 O3 2.511(8) 3_565 ?
Sm1 O2 2.439(5) . ?
Sm1 O2 2.439(5) 3_565 ?
Sm1 O2 2.439(5) 10_666 ?
Sm1 O2 2.439(5) 2_665 ?
Sm1 O2 2.439(5) 12_566 ?
Sm1 O2 2.439(5) 11_556 ?
Co02 O1 2.056(6) . ?
Co02 O1 2.056(6) 16_556 ?
Co02 O1 2.056(6) 4_565 ?
Co02 O1 2.056(6) 13_566 ?
Co02 O1W 2.148(8) . ?
Co02 O1W 2.148(8) 13_566 ?
O1 C1 1.235(9) . ?
O3 C2 1.380(9) . ?
O3 C2 1.380(9) 10_666 ?
O2 C1 1.254(9) . ?
O1W H1W 0.92(9) . ?
C1 C2 1.507(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sm1 O3 120.000(1) . 2_665 ?
O3 Sm1 O3 120.000(1) . 3_565 ?
O3 Sm1 O3 120.0 3_565 2_665 ?
O2 Sm1 O3 136.72(14) 10_666 2_665 ?
O2 Sm1 O3 74.51(13) 2_665 3_565 ?
O2 Sm1 O3 62.55(12) 2_665 2_665 ?
O2 Sm1 O3 136.72(14) 3_565 2_665 ?
O2 Sm1 O3 62.55(12) 11_556 3_565 ?
O2 Sm1 O3 136.72(14) . 3_565 ?
O2 Sm1 O3 62.55(12) 12_566 2_665 ?
O2 Sm1 O3 62.55(12) . . ?
O2 Sm1 O3 74.51(13) 12_566 . ?
O2 Sm1 O3 74.51(13) 10_666 3_565 ?
O2 Sm1 O3 74.51(13) . 2_665 ?
O2 Sm1 O3 136.72(14) 12_566 3_565 ?
O2 Sm1 O3 74.51(13) 3_565 . ?
O2 Sm1 O3 136.72(14) 2_665 . ?
O2 Sm1 O3 62.55(12) 10_666 . ?
O2 Sm1 O3 74.51(13) 11_556 2_665 ?
O2 Sm1 O3 136.72(14) 11_556 . ?
O2 Sm1 O3 62.55(12) 3_565 3_565 ?
O2 Sm1 O2 79.3(2) 10_666 11_556 ?
O2 Sm1 O2 79.3(2) 10_666 12_566 ?
O2 Sm1 O2 79.3(2) 3_565 2_665 ?
O2 Sm1 O2 86.6(3) 11_556 2_665 ?
O2 Sm1 O2 79.3(2) 3_565 . ?
O2 Sm1 O2 149.0(3) 12_566 3_565 ?
O2 Sm1 O2 149.0(3) . 11_556 ?
O2 Sm1 O2 79.3(2) 12_566 11_556 ?
O2 Sm1 O2 149.0(3) 10_666 2_665 ?
O2 Sm1 O2 86.6(3) 10_666 3_565 ?
O2 Sm1 O2 86.6(3) 12_566 . ?
O2 Sm1 O2 125.1(2) 3_565 11_556 ?
O2 Sm1 O2 125.1(2) 10_666 . ?
O2 Sm1 O2 79.3(2) . 2_665 ?
O2 Sm1 O2 125.1(2) 12_566 2_665 ?
O1 Co02 O1 180.0 . 13_566 ?
O1 Co02 O1 90.6(4) 13_566 16_556 ?
O1 Co02 O1 89.4(4) . 16_556 ?
O1 Co02 O1 89.4(4) 13_566 4_565 ?
O1 Co02 O1 90.6(4) . 4_565 ?
O1 Co02 O1 180.0(4) 16_556 4_565 ?
O1 Co02 O1W 92.7(2) 13_566 . ?
O1 Co02 O1W 92.7(2) 16_556 13_566 ?
O1 Co02 O1W 87.3(2) 16_556 . ?
O1 Co02 O1W 87.3(2) 13_566 13_566 ?
O1 Co02 O1W 92.7(2) 4_565 . ?
O1 Co02 O1W 92.7(2) . 13_566 ?
O1 Co02 O1W 87.3(2) . . ?
O1 Co02 O1W 87.3(2) 4_565 13_566 ?
O1W Co02 O1W 180.0(4) . 13_566 ?
C1 O1 Co02 131.5(5) . . ?
C2 O3 Sm1 122.3(5) . . ?
C2 O3 Sm1 122.3(5) 10_666 . ?
C2 O3 C2 115.3(9) . 10_666 ?
C1 O2 Sm1 126.7(5) . . ?
Co02 O1W H1W 98(6) . . ?
O1 C1 O2 126.6(7) . . ?
O1 C1 C2 116.7(7) . . ?
O2 C1 C2 116.7(7) . . ?
O3 C2 C1 111.0(7) . . ?
O3 C2 H2A 109.4 . . ?
O3 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O3 C2 C1 -3.3(11) . . . . ?
Sm1 O2 C1 O1 -171.3(7) . . . . ?
Sm1 O2 C1 C2 10.1(12) . . . . ?
Co02 O1 C1 O2 -2.1(15) . . . . ?
Co02 O1 C1 C2 176.4(7) . . . . ?
O1 C1 C2 O3 177.4(8) . . . . ?
O2 C1 C2 O3 -3.9(13) . . . . ?
C2 O3 C2 C1 176.7(11) 10_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.344
_oxdiff_exptl_absorpt_empirical_full_min 0.889
####################################################################### 
# 
# 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_hex_hocooda
_database_code_depnum_ccdc_archive 'CCDC 2322540'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Co3 Ho2 O36, 4.5(O)'
_chemical_formula_sum            'C24 H30 Co3 Ho2 O40.50'
_chemical_formula_weight         1473.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ho2 Co3 C24 H36 O40'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.5351(9)
_cell_length_b                   14.5351(9)
_cell_length_c                   15.8928(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2907.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3167
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.5880
_cell_measurement_theta_min      2.5620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.621
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1426
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -2 0 0.0241
-1 3 5 0.0524
2 -7 0 0.0075
-1 1 0 0.0305
1 -1 0 0.0132
1 0 0 0.0327
-2 7 0 0.0393
0 1 -5 0.0450
0 -1 5 0.0450
-5 2 0 0.0241

_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0159 -1.9622 -0.0867 -0.0268 0.0026 0.2454
-0.9208 2.9770 4.9964 0.2114 0.1649 -0.0095
1.9650 -7.0244 0.0102 -0.3344 0.1123 0.0158
-0.9992 0.9963 0.0130 0.0367 -0.0113 -0.0411
0.9992 -0.9963 -0.0130 -0.0367 0.0113 0.0411
1.0058 0.0101 -0.0202 0.0155 -0.0067 0.0544
-1.9650 7.0244 -0.0102 0.3344 -0.1123 -0.0158
-0.0584 1.0384 -5.0051 -0.0180 -0.2300 0.0083
0.0584 -1.0384 5.0051 0.0180 0.2300 -0.0083
-5.0159 1.9622 0.0867 0.0268 -0.0026 -0.2454

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7362
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         2.803
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  66.00   1.00   30.00    --   -0.39  57.00 120.00   25
  2  ω     -2.00  23.00   1.00   30.00    --   -0.39  57.00 120.00   25
  3  ω     57.00 106.00   1.00  120.00    --   30.13 178.00-120.00   49
  4  ω     -7.00  34.00   1.00  120.00    --  -30.91  57.00  90.00   41
  5  ω   -102.00  -6.00   1.00  120.00    --  -30.91 -57.00 -60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151997000
_diffrn_orient_matrix_UB_12      0.0518810000
_diffrn_orient_matrix_UB_13      0.0141913000
_diffrn_orient_matrix_UB_21      -0.0055976000
_diffrn_orient_matrix_UB_22      -0.0174900000
_diffrn_orient_matrix_UB_23      0.0423834000
_diffrn_orient_matrix_UB_31      0.0539504000
_diffrn_orient_matrix_UB_32      0.0128434000
_diffrn_orient_matrix_UB_33      0.0003794000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                935
_reflns_number_total             1250
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+6.2785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.125) O3W(0.25)
3.a Rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ho Ho 0.333333 0.666667 0.750000 0.02262(15) Uani 1 6 d S T P . .
Co Co 0.500000 0.500000 0.500000 0.0236(2) Uani 1 4 d S T P . .
O3 O 0.23604(16) 0.4721(3) 0.750000 0.0334(9) Uani 1 2 d S T P . .
O1 O 0.3861(2) 0.5830(2) 0.64669(19) 0.0349(6) Uani 1 1 d . . . . .
O1W O 0.5066(3) 0.6520(3) 0.500000 0.0340(9) Uani 1 2 d S T P . .
H1W H 0.465559 0.660809 0.542883 0.051 Uiso 0.5 1 d R U P . .
O2 O 0.3838(3) 0.4402(3) 0.5908(2) 0.0552(10) Uani 1 1 d . . . . .
C1 C 0.3510(3) 0.4842(3) 0.6404(3) 0.0371(9) Uani 1 1 d . . . . .
C2 C 0.2607(5) 0.4119(4) 0.6960(4) 0.070(2) Uani 1 1 d . . . . .
H2A H 0.199233 0.365883 0.662016 0.084 Uiso 1 1 calc R U . . .
H2B H 0.280093 0.367713 0.728593 0.084 Uiso 1 1 calc R U . . .
O2W O 0.231(4) 0.220(4) 0.500000 0.144(15) Uiso 0.25 2 d S . P . .
O3W O 0.015(3) 0.160(3) 0.690(2) 0.193(14) Uiso 0.25 1 d . . P . .


_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
Ho O3 2.449(4) 2_665 ?
Ho O3 2.449(4) . ?
Ho O3 2.449(4) 3_565 ?
Ho O1 2.387(3) . ?
Ho O1 2.387(3) 12_566 ?
Ho O1 2.387(3) 11_556 ?
Ho O1 2.387(3) 3_565 ?
Ho O1 2.387(3) 2_665 ?
Ho O1 2.387(3) 10_666 ?
Co O1W 2.162(4) 13_666 ?
Co O1W 2.162(4) . ?
Co O2 2.055(3) 13_666 ?
Co O2 2.055(3) . ?
Co O2 2.055(3) 4_665 ?
Co O2 2.055(3) 16_556 ?
O3 C2 1.394(5) . ?
O3 C2 1.394(5) 11_556 ?
O1 C1 1.265(5) . ?
O1W H1W 0.9560 . ?
O2 C1 1.250(5) . ?
C1 C2 1.493(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ho O3 120.000(1) 3_565 . ?
O3 Ho O3 120.000(1) 3_565 2_665 ?
O3 Ho O3 120.000(1) 2_665 . ?
O1 Ho O3 136.02(8) 12_566 . ?
O1 Ho O3 73.83(7) . 2_665 ?
O1 Ho O3 63.82(6) . . ?
O1 Ho O3 63.82(6) 11_556 . ?
O1 Ho O3 63.82(7) 10_666 2_665 ?
O1 Ho O3 63.82(6) 2_665 2_665 ?
O1 Ho O3 73.83(7) 3_565 . ?
O1 Ho O3 73.83(7) 2_665 3_565 ?
O1 Ho O3 63.82(6) 3_565 3_565 ?
O1 Ho O3 73.83(7) 12_566 2_665 ?
O1 Ho O3 136.02(7) 2_665 . ?
O1 Ho O3 136.02(8) 3_565 2_665 ?
O1 Ho O3 73.83(7) 11_556 3_565 ?
O1 Ho O3 136.02(7) . 3_565 ?
O1 Ho O3 63.82(6) 12_566 3_565 ?
O1 Ho O3 73.83(7) 10_666 . ?
O1 Ho O3 136.02(7) 10_666 3_565 ?
O1 Ho O3 136.02(7) 11_556 2_665 ?
O1 Ho O1 77.88(11) 12_566 10_666 ?
O1 Ho O1 127.65(13) 12_566 3_565 ?
O1 Ho O1 127.65(13) 11_556 . ?
O1 Ho O1 87.95(15) 10_666 . ?
O1 Ho O1 87.95(15) 3_565 11_556 ?
O1 Ho O1 87.95(15) 12_566 2_665 ?
O1 Ho O1 127.65(13) 2_665 10_666 ?
O1 Ho O1 147.66(14) 3_565 10_666 ?
O1 Ho O1 147.66(14) 12_566 . ?
O1 Ho O1 77.88(11) 12_566 11_556 ?
O1 Ho O1 77.88(11) 3_565 2_665 ?
O1 Ho O1 77.88(11) 11_556 10_666 ?
O1 Ho O1 147.66(14) 11_556 2_665 ?
O1 Ho O1 77.88(11) 2_665 . ?
O1 Ho O1 77.88(11) 3_565 . ?
O1W Co O1W 180.0 . 13_666 ?
O2 Co O1W 92.28(12) 13_666 13_666 ?
O2 Co O1W 87.72(12) 16_556 13_666 ?
O2 Co O1W 92.28(12) 4_665 13_666 ?
O2 Co O1W 87.72(12) . 13_666 ?
O2 Co O1W 87.72(12) 4_665 . ?
O2 Co O1W 92.28(12) 16_556 . ?
O2 Co O1W 87.72(12) 13_666 . ?
O2 Co O1W 92.28(12) . . ?
O2 Co O2 89.2(2) 4_665 13_666 ?
O2 Co O2 90.8(2) 4_665 . ?
O2 Co O2 89.2(2) 16_556 . ?
O2 Co O2 90.8(2) 16_556 13_666 ?
O2 Co O2 180.0 13_666 . ?
O2 Co O2 180.0 16_556 4_665 ?
C2 O3 Ho 122.9(2) . . ?
C2 O3 Ho 122.9(2) 11_556 . ?
C2 O3 C2 114.2(5) . 11_556 ?
C1 O1 Ho 125.6(3) . . ?
Co O1W H1W 115.2 . . ?
C1 O2 Co 132.0(3) . . ?
O1 C1 C2 117.8(4) . . ?
O2 C1 O1 126.2(4) . . ?
O2 C1 C2 116.0(4) . . ?
O3 C2 C1 109.5(4) . . ?
O3 C2 H2A 109.8 . . ?
O3 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho O3 C2 C1 -1.0(7) . . . . ?
Ho O1 C1 O2 -174.1(4) . . . . ?
Ho O1 C1 C2 6.9(6) . . . . ?
Co O2 C1 O1 -1.2(8) . . . . ?
Co O2 C1 C2 177.8(4) . . . . ?
O1 C1 C2 O3 -3.5(7) . . . . ?
O2 C1 C2 O3 177.4(5) . . . . ?
C2 O3 C2 C1 179.0(6) 11_556 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.288
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# 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_cub_hocooda
_database_code_depnum_ccdc_archive 'CCDC 2322530'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Co2 Ho2 O30, Co H6 O6, 2(O)'
_chemical_formula_sum            'C24 H30 Co3 Ho2 O38'
_chemical_formula_weight         1433.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H36 Ho2 Co3 O39'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   25.5505(8)
_cell_length_b                   25.5505(8)
_cell_length_c                   25.5505(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16680.1(15)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2653
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.7630
_cell_measurement_theta_min      4.4660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.042
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0480
0 1 0 0.0480
-1 0 1 0.1050
-4 1 0 0.0629
4 -1 0 0.0137
1 1 4 0.0792
0 -1 -4 0.1016
-4 -1 0 0.0630
-1 -3 -4 0.0872
-1 -4 0 0.0483
1 -1 4 0.0657
3 4 -4 0.0651

_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.077
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -1.0000 -0.0000 0.0126 0.0225 -0.0102
-0.0000 1.0000 0.0000 -0.0126 -0.0225 0.0102
-1.0000 -0.0000 1.0001 0.0054 0.0136 0.0365
-4.0001 0.9999 0.0002 0.0672 -0.0324 0.0867
4.0001 -0.9999 -0.0002 -0.0672 0.0324 -0.0867
1.0000 1.0000 4.0004 -0.0910 0.0440 0.0605
-0.0000 -1.0000 -4.0004 0.0710 -0.0416 -0.0796
-4.0001 -1.0001 0.0002 0.0925 0.0127 0.0663
-1.0000 -3.0001 -4.0004 0.1162 0.0010 -0.0809
-0.9999 -4.0001 -0.0001 0.0705 0.0876 -0.0218
1.0001 -1.0000 4.0003 -0.0657 0.0891 0.0400
2.9999 4.0002 -4.0004 -0.0520 -0.1468 -0.0858

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14719
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         3.907
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -71.00   1.00   45.00    --  -14.87 178.00-150.00   29
  2  ω    -86.00 -43.00   1.00   45.00    --  -14.87 -38.00  30.00   43
  3  ω    -42.00  39.00   1.00   45.00    --   15.49 -57.00 150.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0199677000
_diffrn_orient_matrix_UB_12      -0.0126238000
_diffrn_orient_matrix_UB_13      -0.0145978000
_diffrn_orient_matrix_UB_21      0.0024632000
_diffrn_orient_matrix_UB_22      -0.0225121000
_diffrn_orient_matrix_UB_23      0.0160227000
_diffrn_orient_matrix_UB_31      -0.0191239000
_diffrn_orient_matrix_UB_32      0.0102251000
_diffrn_orient_matrix_UB_33      0.0173409000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                643
_reflns_number_total             870
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+108.7203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.166667)
3.a Free rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Co1 Co 0.500000 0.500000 0.500000 0.0185(3) Uani 1 6 d S T P . .
Ho Ho 0.500000 0.750000 0.500000 0.02080(16) Uani 1 6 d S T P . .
Co2 Co 0.625000 0.625000 0.625000 0.0397(4) Uani 1 12 d S T P . .
O2 O 0.48683(9) 0.57791(9) 0.52180(9) 0.0319(5) Uani 1 1 d . . . . .
O1W O 0.54340(15) 0.625000 0.625000 0.0529(11) Uani 1 2 d GS T P . .
H1W H 0.523714 0.632027 0.599110 0.079 Uiso 0.5 1 d G U P . .
C1 C 0.49164(14) 0.62262(15) 0.50303(12) 0.0264(8) Uani 1 1 d . . . . .
O1 O 0.49155(9) 0.66340(9) 0.53051(9) 0.0351(6) Uani 1 1 d . . . . .
C2 C 0.49737(15) 0.62915(13) 0.44505(14) 0.0401(9) Uani 1 1 d . . . . .
H2A H 0.528946 0.611721 0.433196 0.048 Uiso 1 1 calc R U . . .
H2B H 0.467724 0.613387 0.427336 0.048 Uiso 1 1 calc R U . . .
O3 O 0.500000 0.68287(9) 0.43287(9) 0.0308(7) Uani 1 2 d S T P . .
O2W O 0.4189(5) 0.625000 0.625000 0.056(3) Uani 0.3333 2 d S T P . .


_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
Co1 O2 2.094(2) . ?
Co1 O2 2.094(2) 101_666 ?
Co1 O2 2.094(2) 5 ?
Co1 O2 2.094(2) 105_666 ?
Co1 O2 2.094(2) 97_666 ?
Co1 O2 2.094(2) 9 ?
Ho O1 2.356(2) 13_456 ?
Ho O1 2.356(2) 42_644 ?
Ho O1 2.356(2) 36_654 ?
Ho O1 2.356(2) 54_465 ?
Ho O1 2.356(2) 72_565 ?
Ho O1 2.356(2) . ?
Ho O3 2.426(3) . ?
Ho O3 2.426(3) 36_654 ?
Ho O3 2.426(3) 54_465 ?
Co2 O1W 2.085(4) . ?
Co2 O1W 2.085(4) 54_465 ?
Co2 O1W 2.085(4) 5 ?
Co2 O1W 2.085(4) 82_546 ?
Co2 O1W 2.085(4) 9 ?
Co2 O1W 2.085(4) 26_654 ?
O2 C1 1.245(4) . ?
O1W H1W 0.8501 . ?
O1W H1W 0.85(10) 52_465 ?
C1 O1 1.257(4) . ?
C1 C2 1.498(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 O3 1.409(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O2 93.28(9) . 105_666 ?
O2 Co1 O2 86.72(9) 97_666 101_666 ?
O2 Co1 O2 93.28(9) 97_666 9 ?
O2 Co1 O2 180.00(12) . 97_666 ?
O2 Co1 O2 86.72(9) . 9 ?
O2 Co1 O2 86.72(9) 105_666 97_666 ?
O2 Co1 O2 86.72(9) 105_666 101_666 ?
O2 Co1 O2 86.72(9) . 5 ?
O2 Co1 O2 180.0 5 101_666 ?
O2 Co1 O2 93.28(9) 105_666 5 ?
O2 Co1 O2 180.00(4) 105_666 9 ?
O2 Co1 O2 93.28(9) 97_666 5 ?
O2 Co1 O2 86.72(9) 5 9 ?
O2 Co1 O2 93.28(9) . 101_666 ?
O2 Co1 O2 93.28(9) 101_666 9 ?
O1 Ho O1 86.41(12) . 13_456 ?
O1 Ho O1 129.05(11) 72_565 36_654 ?
O1 Ho O1 78.79(9) 72_565 42_644 ?
O1 Ho O1 78.79(9) . 54_465 ?
O1 Ho O1 78.79(9) 13_456 42_644 ?
O1 Ho O1 129.05(11) 13_456 54_465 ?
O1 Ho O1 145.23(11) 13_456 36_654 ?
O1 Ho O1 145.23(11) . 72_565 ?
O1 Ho O1 129.05(11) . 42_644 ?
O1 Ho O1 78.79(9) 13_456 72_565 ?
O1 Ho O1 145.23(11) 54_465 42_644 ?
O1 Ho O1 86.41(12) 54_465 72_565 ?
O1 Ho O1 86.41(12) 36_654 42_644 ?
O1 Ho O1 78.79(9) . 36_654 ?
O1 Ho O1 78.79(9) 54_465 36_654 ?
O1 Ho O3 64.52(6) . . ?
O1 Ho O3 136.80(6) 42_644 54_465 ?
O1 Ho O3 64.52(6) 13_456 54_465 ?
O1 Ho O3 72.61(6) 13_456 . ?
O1 Ho O3 64.52(6) 36_654 36_654 ?
O1 Ho O3 136.80(6) 54_465 . ?
O1 Ho O3 72.61(6) 72_565 54_465 ?
O1 Ho O3 136.80(6) 72_565 . ?
O1 Ho O3 64.52(6) 72_565 36_654 ?
O1 Ho O3 72.61(6) 36_654 . ?
O1 Ho O3 72.61(6) . 54_465 ?
O1 Ho O3 64.52(6) 42_644 . ?
O1 Ho O3 64.52(6) 54_465 54_465 ?
O1 Ho O3 136.80(6) . 36_654 ?
O1 Ho O3 136.80(6) 36_654 54_465 ?
O1 Ho O3 136.80(6) 13_456 36_654 ?
O1 Ho O3 72.61(6) 54_465 36_654 ?
O1 Ho O3 72.61(6) 42_644 36_654 ?
O3 Ho O3 120.0 . 36_654 ?
O3 Ho O3 120.0 . 54_465 ?
O3 Ho O3 120.0 36_654 54_465 ?
O1W Co2 O1W 180.0 5 54_465 ?
O1W Co2 O1W 90.0 82_546 54_465 ?
O1W Co2 O1W 90.0 5 9 ?
O1W Co2 O1W 180.0 82_546 9 ?
O1W Co2 O1W 90.0 . 82_546 ?
O1W Co2 O1W 90.0 . 54_465 ?
O1W Co2 O1W 180.0 . 26_654 ?
O1W Co2 O1W 90.0 26_654 54_465 ?
O1W Co2 O1W 90.0 82_546 26_654 ?
O1W Co2 O1W 90.0 . 9 ?
O1W Co2 O1W 90.0 . 5 ?
O1W Co2 O1W 90.0 26_654 9 ?
O1W Co2 O1W 90.0 82_546 5 ?
O1W Co2 O1W 90.0 26_654 5 ?
O1W Co2 O1W 90.0 54_465 9 ?
C1 O2 Co1 138.9(2) . . ?
Co2 O1W H1W 126.3 . . ?
Co2 O1W H1W 126(3) . 52_465 ?
H1W O1W H1W 107.5 . 52_465 ?
O2 C1 O1 123.1(3) . . ?
O2 C1 C2 119.5(3) . . ?
O1 C1 C2 117.4(3) . . ?
C1 O1 Ho 126.4(2) . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
O3 C2 C1 109.4(3) . . ?
O3 C2 H2A 109.8 . . ?
O3 C2 H2B 109.8 . . ?
C2 O3 Ho 122.19(18) . . ?
C2 O3 Ho 122.19(18) 42_644 . ?
C2 O3 C2 115.6(4) . 42_644 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C1 O1 -162.8(2) . . . . ?
Co1 O2 C1 C2 17.8(5) . . . . ?
O2 C1 O1 Ho -179.8(2) . . . . ?
O2 C1 C2 O3 177.6(3) . . . . ?
C1 C2 O3 Ho 3.3(4) . . . . ?
C1 C2 O3 C2 -176.7(4) . . . 42_644 ?
O1 C1 C2 O3 -1.9(5) . . . . ?
C2 C1 O1 Ho -0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.275
_oxdiff_exptl_absorpt_empirical_full_min 0.862
####################################################################### 
# 
# 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_euco
_database_code_depnum_ccdc_archive 'CCDC 2322537'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Co3 Eu2 O36, 1(O)'
_chemical_formula_sum            'C24 H30 Co3 Eu2 O37'
_chemical_formula_weight         1391.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H50 O48 Co3 Eu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.8260(5)
_cell_length_b                   14.8260(5)
_cell_length_c                   15.6527(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2979.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0340
_cell_measurement_theta_min      2.5930
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    2.975
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale pink'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1354
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 0 0.0146
5 -1 0 0.0146
0 -1 5 0.1060
2 -5 0 0.0154
-2 5 0 0.0154
2 1 -5 0.0817
-5 -3 0 0.0126

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0000 1.0000 0.0000 -0.0652 -0.1850 0.1601
5.0000 -1.0000 -0.0000 0.0652 0.1850 -0.1601
0.0000 -1.0000 5.0000 -0.0586 -0.1499 -0.1688
2.0000 -5.0000 -0.0000 -0.2272 0.0627 -0.0490
-2.0000 5.0000 0.0000 0.2272 -0.0627 0.0490
2.0000 1.0000 -5.0000 0.1067 0.2249 0.1034
-5.0000 -3.0000 0.0000 -0.2855 -0.1948 0.1732

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6631
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.197
_diffrn_reflns_theta_min         3.048
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00  21.00   1.00   75.00    --  -26.73 -19.00-150.00  125
  2  ω    -41.00  -8.00   1.00   75.00    --  -26.73  57.00 150.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240589000
_diffrn_orient_matrix_UB_12      0.0550625000
_diffrn_orient_matrix_UB_13      -0.0007076000
_diffrn_orient_matrix_UB_21      0.0374981000
_diffrn_orient_matrix_UB_22      0.0024523000
_diffrn_orient_matrix_UB_23      -0.0294817000
_diffrn_orient_matrix_UB_31      -0.0326756000
_diffrn_orient_matrix_UB_32      -0.0032763000
_diffrn_orient_matrix_UB_33      -0.0344074000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                910
_reflns_number_total             1185
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+12.5244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.08334)
3.a Rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.666667 0.333333 0.750000 0.01935(18) Uani 1 6 d S T P . .
Co1 Co 0.500000 0.000000 0.500000 0.0201(3) Uani 1 4 d S T P . .
O1W O 0.3506(4) -0.1415(4) 0.500000 0.0286(11) Uani 1 2 d S T P . .
H1W H 0.344888 -0.187486 0.541815 0.043 Uiso 0.5 1 d R U P . .
O2 O 0.5803(3) 0.1957(3) 0.6450(2) 0.0314(8) Uani 1 1 d . . . . .
O1 O 0.4718(3) 0.23592(17) 0.750000 0.0300(10) Uani 1 2 d S T P . .
O3 O 0.4405(3) 0.0545(3) 0.5926(3) 0.0510(12) Uani 1 1 d . . . . .
C2 C 0.4840(4) 0.1317(4) 0.6408(3) 0.0328(12) Uani 1 1 d . . . . .
C1 C 0.4130(4) 0.1489(5) 0.6983(5) 0.062(2) Uani 1 1 d . . . . .
H1A H 0.364641 0.159762 0.664210 0.074 Uiso 1 1 calc R U . . .
H1B H 0.373131 0.087925 0.733769 0.074 Uiso 1 1 calc R U . . .
O2W O 0.213(4) -0.034(4) 0.500000 0.075(13) Uiso 0.1667 2 d S . P . .


_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
Eu1 O2 2.428(3) . ?
Eu1 O2 2.428(3) 3_665 ?
Eu1 O2 2.428(3) 12_556 ?
Eu1 O2 2.428(3) 11_656 ?
Eu1 O2 2.428(3) 2_655 ?
Eu1 O2 2.428(3) 10_666 ?
Eu1 O1 2.501(4) . ?
Eu1 O1 2.502(5) 3_665 ?
Eu1 O1 2.502(4) 2_655 ?
Co1 O1W 2.159(5) . ?
Co1 O1W 2.159(5) 13_656 ?
Co1 O3 2.061(4) 16_556 ?
Co1 O3 2.061(4) 4_655 ?
Co1 O3 2.061(4) . ?
Co1 O3 2.061(4) 13_656 ?
O1W H1W 0.9176 . ?
O2 C2 1.260(6) . ?
O1 C1 1.398(6) . ?
O1 C1 1.398(6) 12_556 ?
O3 C2 1.248(6) . ?
C2 C1 1.500(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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
O2 Eu1 O2 86.54(17) . 11_656 ?
O2 Eu1 O2 148.53(16) 2_655 12_556 ?
O2 Eu1 O2 79.19(13) 2_655 3_665 ?
O2 Eu1 O2 79.19(13) . 2_655 ?
O2 Eu1 O2 79.19(13) . 3_665 ?
O2 Eu1 O2 125.62(15) 11_656 2_655 ?
O2 Eu1 O2 79.19(13) 11_656 12_556 ?
O2 Eu1 O2 148.53(16) . 10_666 ?
O2 Eu1 O2 79.19(13) 10_666 12_556 ?
O2 Eu1 O2 79.19(13) 11_656 10_666 ?
O2 Eu1 O2 148.53(16) 11_656 3_665 ?
O2 Eu1 O2 86.54(17) 2_655 10_666 ?
O2 Eu1 O2 125.62(15) 10_666 3_665 ?
O2 Eu1 O2 125.62(15) . 12_556 ?
O2 Eu1 O2 86.54(17) 12_556 3_665 ?
O2 Eu1 O1 62.81(8) 10_666 3_665 ?
O2 Eu1 O1 136.73(9) 2_655 . ?
O2 Eu1 O1 136.73(8) . 3_665 ?
O2 Eu1 O1 62.81(8) 11_656 2_655 ?
O2 Eu1 O1 62.81(8) 12_556 . ?
O2 Eu1 O1 62.81(8) 2_655 2_655 ?
O2 Eu1 O1 74.27(8) 2_655 3_665 ?
O2 Eu1 O1 74.27(8) 10_666 2_655 ?
O2 Eu1 O1 136.73(8) 10_666 . ?
O2 Eu1 O1 136.73(8) 12_556 2_655 ?
O2 Eu1 O1 74.27(8) 3_665 . ?
O2 Eu1 O1 136.73(8) 3_665 2_655 ?
O2 Eu1 O1 136.73(9) 11_656 3_665 ?
O2 Eu1 O1 62.81(8) . . ?
O2 Eu1 O1 74.27(8) 11_656 . ?
O2 Eu1 O1 62.81(8) 3_665 3_665 ?
O2 Eu1 O1 74.27(8) . 2_655 ?
O2 Eu1 O1 74.27(8) 12_556 3_665 ?
O1 Eu1 O1 120.0 2_655 . ?
O1 Eu1 O1 120.000(1) 2_655 3_665 ?
O1 Eu1 O1 120.0 . 3_665 ?
O1W Co1 O1W 180.0 13_656 . ?
O3 Co1 O1W 92.93(15) . 13_656 ?
O3 Co1 O1W 92.93(15) 4_655 . ?
O3 Co1 O1W 87.07(15) 16_556 . ?
O3 Co1 O1W 92.93(15) 16_556 13_656 ?
O3 Co1 O1W 92.93(15) 13_656 . ?
O3 Co1 O1W 87.07(15) 4_655 13_656 ?
O3 Co1 O1W 87.07(15) 13_656 13_656 ?
O3 Co1 O1W 87.07(15) . . ?
O3 Co1 O3 89.4(3) 16_556 . ?
O3 Co1 O3 89.4(3) 4_655 13_656 ?
O3 Co1 O3 180.00(17) 16_556 4_655 ?
O3 Co1 O3 90.6(3) 4_655 . ?
O3 Co1 O3 180.0 13_656 . ?
O3 Co1 O3 90.6(3) 16_556 13_656 ?
Co1 O1W H1W 113.0 . . ?
C2 O2 Eu1 126.2(3) . . ?
C1 O1 Eu1 122.7(3) . . ?
C1 O1 Eu1 122.7(3) 12_556 . ?
C1 O1 C1 114.6(6) . 12_556 ?
C2 O3 Co1 131.2(4) . . ?
O2 C2 C1 117.9(4) . . ?
O3 C2 O2 126.4(5) . . ?
O3 C2 C1 115.7(5) . . ?
O1 C1 C2 109.7(4) . . ?
O1 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O2 C2 O3 -172.2(5) . . . . ?
Eu1 O2 C2 C1 8.3(8) . . . . ?
Eu1 O1 C1 C2 -4.7(7) . . . . ?
Co1 O3 C2 O2 -2.0(10) . . . . ?
Co1 O3 C2 C1 177.5(5) . . . . ?
O2 C2 C1 O1 -1.9(9) . . . . ?
O3 C2 C1 O1 178.5(5) . . . . ?
C1 O1 C1 C2 175.3(7) 12_556 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.058
_oxdiff_exptl_absorpt_empirical_full_min 0.852
####################################################################### 
# 
# 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_hex_ycooda
_database_code_depnum_ccdc_archive 'CCDC 2322541'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Co3 O36 Y2, 4.5(O)'
_chemical_formula_sum            'C24 H30 Co3 O40.50 Y2'
_chemical_formula_weight         1321.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         Y2Co3C24H36O40
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.5233(6)
_cell_length_b                   14.5233(6)
_cell_length_c                   15.8044(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2887.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3354
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      74.9340
_cell_measurement_theta_min      6.0810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.065
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1314
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 4 3 0.0122
-2 -3 5 0.0975
0 1 -5 0.0949
5 2 -1 0.0379
4 -5 -1 0.0066
-5 0 -2 0.0345
-5 1 3 0.0769
0 5 1 0.0217
1 -5 -1 0.0147
-5 4 0 0.0298
-5 0 -1 0.0244

_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.042
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9885 3.9933 3.0006 -0.0717 -0.3885 -0.9168
-1.9976 -3.0041 5.0068 -0.1140 -0.4200 0.5779
0.0019 1.0055 -5.0056 0.1070 0.4662 -0.1569
4.9916 1.9986 -1.0026 -0.1617 0.0319 -0.7520
3.9972 -4.9987 -0.9992 -0.5416 0.1566 0.0806
-4.9913 0.0042 -2.0014 0.3137 0.2241 0.5127
-4.9943 0.9980 3.0033 0.3322 -0.2759 0.4622
-0.0034 4.9972 0.9987 0.3048 -0.1813 -0.5078
1.0019 -4.9976 -0.9988 -0.3640 0.1751 0.4010
-4.9946 4.0006 -0.0012 0.5469 -0.0369 0.1192
-4.9918 0.0030 -1.0004 0.3049 0.1275 0.5233

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8668
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.485
_diffrn_reflns_theta_min         7.041
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -15.00   1.00   10.00    --  -41.73 -57.00  30.00   32
  2  ω    -96.00  -2.00   1.00   10.00    --  -41.73 125.00-180.00   94
  3  ω   -113.00 -67.00   1.00   10.00    --  -41.73 -57.00  30.00   46
  4  ω      5.00  31.00   1.00   10.00    --  -41.73  38.00   0.00   26
  5  ω     79.00 129.00   1.00   90.00    --  112.00  77.00  30.00   50
  6  ω    133.00 168.00   1.00   90.00    --  112.00  77.00  30.00   35
  7  ω     61.00  93.00   1.00   90.00    --  112.00 178.00-180.00   32
  8  ω     80.00 107.00   1.00   90.00    --  112.00 -94.00 120.00   27
  9  ω     35.00  64.00   1.00   90.00    --  112.00 -94.00 120.00   29
 10  ω    116.00 142.00   1.00   90.00    --  112.00 178.00-180.00   26
 11  ω     40.00  82.00   1.00   90.00    --  112.00 -45.00  90.00   42
 12  ω    100.00 143.00   1.00   90.00    --  112.00 111.00   0.00   43
 13  ω    150.00 175.00   1.00   90.00    --  112.00 111.00   0.00   25
 14  ω     37.00  63.00   1.00   90.00    --  112.00 -30.00 150.00   26
 15  ω    101.00 136.00   1.00   90.00    --  112.00 111.00 -60.00   35
 16  ω    106.00 131.00   1.00   90.00    --  112.00  61.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0592689000
_diffrn_orient_matrix_UB_12      0.0627074000
_diffrn_orient_matrix_UB_13      -0.0088008000
_diffrn_orient_matrix_UB_21      -0.0062053000
_diffrn_orient_matrix_UB_22      -0.0169894000
_diffrn_orient_matrix_UB_23      -0.0965453000
_diffrn_orient_matrix_UB_31      -0.1069977000
_diffrn_orient_matrix_UB_32      -0.1037791000
_diffrn_orient_matrix_UB_33      0.0104608000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                916
_reflns_number_total             1010
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0879P)²+1.4034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1330
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.125) O3W(0.25)
3.a Rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Y Y 0.333333 0.666667 0.750000 0.0296(3) Uani 1 6 d S T P . .
Co Co 0.500000 0.500000 0.500000 0.0308(4) Uani 1 4 d S T P . .
O1W O 0.5075(2) 0.6522(2) 0.500000 0.0426(7) Uani 1 2 d S T P . .
H1W H 0.465831 0.653845 0.538646 0.064 Uiso 0.5 1 d R U P . .
O1 O 0.38605(18) 0.58308(17) 0.64689(14) 0.0432(5) Uani 1 1 d . . . . .
O3 O 0.23625(13) 0.4725(3) 0.750000 0.0420(7) Uani 1 2 d S T P . .
O2 O 0.3841(2) 0.44019(17) 0.59122(18) 0.0656(8) Uani 1 1 d . . . . .
C1 C 0.3518(3) 0.4849(2) 0.6406(2) 0.0465(7) Uani 1 1 d . . . . .
C2 C 0.2613(4) 0.4120(3) 0.6960(3) 0.0822(15) Uani 1 1 d . . . . .
H2A H 0.200011 0.365876 0.661535 0.099 Uiso 1 1 calc R U . . .
H2B H 0.280674 0.367910 0.728908 0.099 Uiso 1 1 calc R U . . .
O2W O 0.226(3) 0.222(3) 0.500000 0.147(13) Uiso 0.25 2 d S . P . .
O3W O 0.017(3) 0.159(3) 0.691(3) 0.223(16) Uiso 0.25 1 d . . P . .


_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
Y O1 2.376(2) 12_566 ?
Y O1 2.376(2) 10_666 ?
Y O1 2.376(2) . ?
Y O1 2.376(2) 3_565 ?
Y O1 2.376(2) 11_556 ?
Y O1 2.376(2) 2_665 ?
Y O3 2.442(3) 2_665 ?
Y O3 2.442(3) . ?
Y O3 2.442(3) 3_565 ?
Co O1W 2.157(3) 13_666 ?
Co O1W 2.157(3) . ?
Co O2 2.050(2) 16_556 ?
Co O2 2.050(2) 4_665 ?
Co O2 2.051(2) . ?
Co O2 2.050(2) 13_666 ?
O1W H1W 0.8692 . ?
O1W H1W 0.87(7) 16_556 ?
O1 C1 1.257(4) . ?
O3 C2 1.397(4) 11_556 ?
O3 C2 1.397(4) . ?
O2 C1 1.248(4) . ?
C1 C2 1.490(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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 Y O1 127.47(10) 12_566 3_565 ?
O1 Y O1 127.47(10) 11_556 . ?
O1 Y O1 78.14(9) 11_556 10_666 ?
O1 Y O1 78.14(9) 12_566 11_556 ?
O1 Y O1 78.14(9) 12_566 10_666 ?
O1 Y O1 87.63(12) 3_565 11_556 ?
O1 Y O1 78.14(9) 3_565 . ?
O1 Y O1 87.63(12) 12_566 2_665 ?
O1 Y O1 78.14(9) 2_665 . ?
O1 Y O1 78.14(9) 3_565 2_665 ?
O1 Y O1 147.59(11) 3_565 10_666 ?
O1 Y O1 147.59(11) 11_556 2_665 ?
O1 Y O1 127.47(10) 2_665 10_666 ?
O1 Y O1 147.59(11) 12_566 . ?
O1 Y O1 87.63(12) . 10_666 ?
O1 Y O3 136.19(6) 2_665 . ?
O1 Y O3 136.19(6) 11_556 2_665 ?
O1 Y O3 136.19(6) 12_566 . ?
O1 Y O3 63.73(5) 3_565 3_565 ?
O1 Y O3 73.79(5) . 2_665 ?
O1 Y O3 73.79(5) 11_556 3_565 ?
O1 Y O3 63.74(5) 11_556 . ?
O1 Y O3 73.79(5) 2_665 3_565 ?
O1 Y O3 63.73(5) 2_665 2_665 ?
O1 Y O3 136.19(6) . 3_565 ?
O1 Y O3 63.74(5) 10_666 2_665 ?
O1 Y O3 136.19(6) 10_666 3_565 ?
O1 Y O3 73.79(5) 3_565 . ?
O1 Y O3 73.79(5) 12_566 2_665 ?
O1 Y O3 136.19(6) 3_565 2_665 ?
O1 Y O3 63.74(5) . . ?
O1 Y O3 63.74(5) 12_566 3_565 ?
O1 Y O3 73.79(5) 10_666 . ?
O3 Y O3 120.0 3_565 . ?
O3 Y O3 120.000(1) 3_565 2_665 ?
O3 Y O3 120.0 2_665 . ?
O1W Co O1W 180.0 . 13_666 ?
O2 Co O1W 92.54(8) 16_556 . ?
O2 Co O1W 92.54(8) 4_665 13_666 ?
O2 Co O1W 87.46(8) . 13_666 ?
O2 Co O1W 87.46(8) 4_665 . ?
O2 Co O1W 92.54(8) 13_666 13_666 ?
O2 Co O1W 92.54(8) . . ?
O2 Co O1W 87.46(8) 16_556 13_666 ?
O2 Co O1W 87.46(8) 13_666 . ?
O2 Co O2 89.35(18) 16_556 . ?
O2 Co O2 89.35(18) 4_665 13_666 ?
O2 Co O2 180.0 16_556 4_665 ?
O2 Co O2 90.65(18) 4_665 . ?
O2 Co O2 180.0 13_666 . ?
O2 Co O2 90.65(18) 16_556 13_666 ?
Co O1W H1W 110.5 . . ?
Co O1W H1W 110.5(18) . 16_556 ?
H1W O1W H1W 89.3 . 16_556 ?
C1 O1 Y 125.97(18) . . ?
C2 O3 Y 122.99(19) . . ?
C2 O3 Y 122.99(18) 11_556 . ?
C2 O3 C2 114.0(4) 11_556 . ?
C1 O2 Co 131.5(2) . . ?
O1 C1 C2 117.9(3) . . ?
O2 C1 O1 126.9(3) . . ?
O2 C1 C2 115.2(3) . . ?
O3 C2 C1 109.0(3) . . ?
O3 C2 H2A 109.9 . . ?
O3 C2 H2B 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y O1 C1 O2 -174.1(3) . . . . ?
Y O1 C1 C2 7.4(5) . . . . ?
Y O3 C2 C1 -1.1(5) . . . . ?
Co O2 C1 O1 -1.1(6) . . . . ?
Co O2 C1 C2 177.4(3) . . . . ?
O1 C1 C2 O3 -3.7(6) . . . . ?
O2 C1 C2 O3 177.7(4) . . . . ?
C2 O3 C2 C1 178.9(5) 11_556 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.729
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# 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_cub_ybcooda
_database_code_depnum_ccdc_archive 'CCDC 2322532'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Co2 O30 Yb2, Co H6 O6, 2(O)'
_chemical_formula_sum            'C24 H30 Co3 O38 Yb2'
_chemical_formula_weight         1449.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Yb2 Co3 C24 H30 O39'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   25.4426(10)
_cell_length_b                   25.4426(10)
_cell_length_c                   25.4426(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16470(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    1764
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.7130
_cell_measurement_theta_min      3.8920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.806
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -5 3 0.0432
5 -4 5 0.0425
-4 1 -5 0.0553
0 4 -5 0.0545
5 1 0 0.0377
-2 2 5 0.0581
-5 0 1 0.0535
2 -2 -5 0.0307
1 5 1 0.0466
0 5 -1 0.0504
-4 -3 -5 0.0463
3 3 5 0.0551
0 -5 -1 0.0479
-3 5 0 0.0495
0 5 2 0.0499

_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.089
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9981 -4.9985 3.0003 0.0490 0.1563 0.0169
4.9951 -4.0008 5.0012 0.0002 0.1835 0.1318
-3.9962 1.0018 -5.0002 -0.0123 -0.0983 -0.1507
0.0014 3.9987 -4.9989 -0.1037 -0.1353 -0.0520
4.9966 0.9975 0.0021 -0.1064 0.0231 0.0914
-1.9992 1.9993 4.9969 0.1279 -0.0351 0.0898
-4.9967 0.0020 0.9973 0.1219 -0.0413 -0.0601
1.9992 -1.9993 -4.9969 -0.1279 0.0351 -0.0898
0.9998 4.9972 0.9992 -0.0166 -0.1093 0.0937
0.0008 4.9978 -1.0006 -0.0328 -0.1328 0.0384
-3.9967 -2.9964 -4.9994 -0.0008 0.0024 -0.1972
2.9974 2.9968 4.9990 0.0215 -0.0121 0.1812
-0.0005 -4.9976 -0.9987 -0.0041 0.1190 -0.0778
-3.0005 5.0000 -0.0001 0.0478 -0.1549 0.0102
-0.0003 5.0002 1.9998 0.0225 -0.1121 0.0975

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12104
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.232
_diffrn_reflns_theta_min         3.924
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  47.00   1.00   60.00    --  -14.87  57.00-150.00   81
  2  ω     47.00  95.00   1.00   60.00    --   15.49 178.00  60.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0207241000
_diffrn_orient_matrix_UB_12      -0.0028690000
_diffrn_orient_matrix_UB_13      0.0184456000
_diffrn_orient_matrix_UB_21      0.0096392000
_diffrn_orient_matrix_UB_22      -0.0251907000
_diffrn_orient_matrix_UB_23      0.0069106000
_diffrn_orient_matrix_UB_31      0.0159696000
_diffrn_orient_matrix_UB_32      0.0116251000
_diffrn_orient_matrix_UB_33      0.0197006000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                510
_reflns_number_total             855
_reflns_odcompleteness_completeness 99.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+88.1194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.166667)
3.a Free rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Co1 Co 0.500000 0.500000 0.500000 0.0171(4) Uani 1 6 d S T P . .
Yb Yb 0.500000 0.750000 0.500000 0.0213(2) Uani 1 6 d S T P . .
Co2 Co 0.625000 0.625000 0.625000 0.0411(6) Uani 1 12 d S T P . .
O2 O 0.48653(11) 0.57827(12) 0.52269(12) 0.0334(7) Uani 1 1 d . . . . .
O1W O 0.54331(19) 0.625000 0.625000 0.0548(14) Uani 1 2 d GS T P . .
H1W H 0.527834 0.635774 0.597439 0.082 Uiso 0.5 1 d G U P . .
C1 C 0.49127(18) 0.6229(2) 0.50336(16) 0.0276(12) Uani 1 1 d . . . . .
O1 O 0.49144(11) 0.66404(11) 0.53073(12) 0.0355(7) Uani 1 1 d . . . . .
C2 C 0.49748(18) 0.62950(17) 0.44536(17) 0.0401(11) Uani 1 1 d . . . . .
H2A H 0.529354 0.612133 0.433713 0.048 Uiso 1 1 calc R U . . .
H2B H 0.467916 0.613576 0.427304 0.048 Uiso 1 1 calc R U . . .
O3 O 0.500000 0.68328(11) 0.43328(11) 0.0307(10) Uani 1 2 d S T P . .
O2W O 0.4184(6) 0.625000 0.625000 0.052(4) Uani 0.3333 2 d S T P . .


_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
Co1 O2 2.102(3) . ?
Co1 O2 2.102(3) 101_666 ?
Co1 O2 2.102(3) 5 ?
Co1 O2 2.102(3) 105_666 ?
Co1 O2 2.102(3) 97_666 ?
Co1 O2 2.102(3) 9 ?
Yb O1 2.333(3) 13_456 ?
Yb O1 2.333(3) 42_644 ?
Yb O1 2.333(3) 36_654 ?
Yb O1 2.333(3) 54_465 ?
Yb O1 2.333(3) 72_565 ?
Yb O1 2.333(3) . ?
Yb O3 2.401(4) 36_654 ?
Yb O3 2.401(4) 54_465 ?
Yb O3 2.401(4) . ?
Co2 O1W 2.078(5) 82_546 ?
Co2 O1W 2.078(5) 54_465 ?
Co2 O1W 2.078(5) 5 ?
Co2 O1W 2.078(5) 9 ?
Co2 O1W 2.078(5) . ?
Co2 O1W 2.078(5) 26_654 ?
O2 C1 1.243(6) . ?
O1W H1W 0.8496 . ?
O1W H1W 0.85(10) 52_465 ?
C1 O1 1.257(5) . ?
C1 C2 1.493(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 O3 1.404(5) . ?

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
O2 Co1 O2 93.50(10) . 105_666 ?
O2 Co1 O2 86.50(10) 97_666 101_666 ?
O2 Co1 O2 93.50(10) 97_666 9 ?
O2 Co1 O2 180.00(15) . 97_666 ?
O2 Co1 O2 86.50(10) . 9 ?
O2 Co1 O2 86.50(10) 105_666 97_666 ?
O2 Co1 O2 86.50(10) 105_666 101_666 ?
O2 Co1 O2 86.50(10) . 5 ?
O2 Co1 O2 180.0 5 101_666 ?
O2 Co1 O2 93.50(10) 105_666 5 ?
O2 Co1 O2 180.00(5) 105_666 9 ?
O2 Co1 O2 93.50(10) 97_666 5 ?
O2 Co1 O2 86.50(10) 5 9 ?
O2 Co1 O2 93.50(10) . 101_666 ?
O2 Co1 O2 93.50(10) 101_666 9 ?
O1 Yb O1 86.41(14) . 13_456 ?
O1 Yb O1 129.58(15) 72_565 36_654 ?
O1 Yb O1 78.73(11) 72_565 42_644 ?
O1 Yb O1 78.73(11) . 54_465 ?
O1 Yb O1 78.73(11) 13_456 42_644 ?
O1 Yb O1 129.58(14) 13_456 54_465 ?
O1 Yb O1 144.72(14) 13_456 36_654 ?
O1 Yb O1 144.72(14) . 72_565 ?
O1 Yb O1 129.58(14) . 42_644 ?
O1 Yb O1 78.73(11) 13_456 72_565 ?
O1 Yb O1 144.72(14) 54_465 42_644 ?
O1 Yb O1 86.41(14) 54_465 72_565 ?
O1 Yb O1 86.41(14) 36_654 42_644 ?
O1 Yb O1 78.73(11) . 36_654 ?
O1 Yb O1 78.73(11) 54_465 36_654 ?
O1 Yb O3 136.80(7) . 36_654 ?
O1 Yb O3 64.79(7) 42_644 . ?
O1 Yb O3 72.36(7) 13_456 . ?
O1 Yb O3 136.80(7) 13_456 36_654 ?
O1 Yb O3 136.80(7) 36_654 54_465 ?
O1 Yb O3 72.36(7) 54_465 36_654 ?
O1 Yb O3 136.80(7) 72_565 . ?
O1 Yb O3 64.79(7) 72_565 36_654 ?
O1 Yb O3 72.36(7) 72_565 54_465 ?
O1 Yb O3 64.79(7) 36_654 36_654 ?
O1 Yb O3 64.79(7) . . ?
O1 Yb O3 72.36(7) 42_644 36_654 ?
O1 Yb O3 136.80(7) 54_465 . ?
O1 Yb O3 72.36(7) . 54_465 ?
O1 Yb O3 72.36(7) 36_654 . ?
O1 Yb O3 64.79(7) 13_456 54_465 ?
O1 Yb O3 64.79(7) 54_465 54_465 ?
O1 Yb O3 136.80(7) 42_644 54_465 ?
O3 Yb O3 120.0 36_654 54_465 ?
O3 Yb O3 120.0 36_654 . ?
O3 Yb O3 120.0 54_465 . ?
O1W Co2 O1W 180.0 5 54_465 ?
O1W Co2 O1W 90.0 9 54_465 ?
O1W Co2 O1W 90.0 5 . ?
O1W Co2 O1W 90.0 9 . ?
O1W Co2 O1W 180.0 82_546 9 ?
O1W Co2 O1W 90.0 82_546 54_465 ?
O1W Co2 O1W 90.0 82_546 26_654 ?
O1W Co2 O1W 90.0 26_654 54_465 ?
O1W Co2 O1W 90.0 9 26_654 ?
O1W Co2 O1W 90.0 82_546 . ?
O1W Co2 O1W 90.0 82_546 5 ?
O1W Co2 O1W 180.0 26_654 . ?
O1W Co2 O1W 90.0 9 5 ?
O1W Co2 O1W 90.0 26_654 5 ?
O1W Co2 O1W 90.0 54_465 . ?
C1 O2 Co1 137.8(3) . . ?
Co2 O1W H1W 117.6 . . ?
Co2 O1W H1W 118(5) . 52_465 ?
H1W O1W H1W 124.8 . 52_465 ?
O2 C1 O1 122.8(4) . . ?
O2 C1 C2 120.3(4) . . ?
O1 C1 C2 117.0(4) . . ?
C1 O1 Yb 126.5(3) . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
O3 C2 C1 109.3(4) . . ?
O3 C2 H2A 109.8 . . ?
O3 C2 H2B 109.8 . . ?
C2 O3 Yb 122.3(2) 42_644 . ?
C2 O3 Yb 122.3(2) . . ?
C2 O3 C2 115.4(5) 42_644 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C1 O1 -162.8(3) . . . . ?
Co1 O2 C1 C2 16.8(7) . . . . ?
O2 C1 O1 Yb 180.0(3) . . . . ?
O2 C1 C2 O3 177.7(3) . . . . ?
C1 C2 O3 Yb 3.9(4) . . . . ?
C1 C2 O3 C2 -176.1(4) . . . 42_644 ?
O1 C1 C2 O3 -2.7(6) . . . . ?
C2 C1 O1 Yb 0.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.231
_oxdiff_exptl_absorpt_empirical_full_min 0.866
####################################################################### 
# 
# 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_cub_tbcooda
_database_code_depnum_ccdc_archive 'CCDC 2322529'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Co2 O30 Tb2, Co H12 O6, 3(O)'
_chemical_formula_sum            'C24 H36 Co3 O39 Tb2'
_chemical_formula_weight         1443.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H36 Co3 Tb2 O39'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/4, z+3/4'
'-x+1/4, -y+1/4, z'
'y+1/4, -x, z+3/4'
'x+1/4, -z, y+3/4'
'x, -y+1/4, -z+1/4'
'x+1/4, z+3/4, -y'
'z+1/4, y+3/4, -x'
'-x+1/4, y, -z+1/4'
'-z, y+1/4, x+3/4'
'z, x, y'
'y, z, x'
'-y+1/4, -z+1/4, x'
'z, -x+1/4, -y+1/4'
'-y+1/4, z, -x+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, -z+1/4, -x+1/4'
'y+1/4, x+3/4, -z'
'-y, -x, -z+1/2'
'-x, z+1/4, y+3/4'
'-x, -z, -y+1/2'
'z+1/4, -y, x+3/4'
'-z, -y, -x+1/2'
'x, y+1/2, z+1/2'
'-y, x+3/4, z+5/4'
'-x+1/4, -y+3/4, z+1/2'
'y+1/4, -x+1/2, z+5/4'
'x+1/4, -z+1/2, y+5/4'
'x, -y+3/4, -z+3/4'
'x+1/4, z+5/4, -y+1/2'
'z+1/4, y+5/4, -x+1/2'
'-x+1/4, y+1/2, -z+3/4'
'-z, y+3/4, x+5/4'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y+1/4, -z+3/4, x+1/2'
'z, -x+3/4, -y+3/4'
'-y+1/4, z+1/2, -x+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, -z+3/4, -x+3/4'
'y+1/4, x+5/4, -z+1/2'
'-y, -x+1/2, -z+1'
'-x, z+3/4, y+5/4'
'-x, -z+1/2, -y+1'
'z+1/4, -y+1/2, x+5/4'
'-z, -y+1/2, -x+1'
'x+1/2, y, z+1/2'
'-y+1/2, x+1/4, z+5/4'
'-x+3/4, -y+1/4, z+1/2'
'y+3/4, -x, z+5/4'
'x+3/4, -z, y+5/4'
'x+1/2, -y+1/4, -z+3/4'
'x+3/4, z+3/4, -y+1/2'
'z+3/4, y+3/4, -x+1/2'
'-x+3/4, y, -z+3/4'
'-z+1/2, y+1/4, x+5/4'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+3/4, -z+1/4, x+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-y+3/4, z, -x+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, -z+1/4, -x+3/4'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x, -z+1'
'-x+1/2, z+1/4, y+5/4'
'-x+1/2, -z, -y+1'
'z+3/4, -y, x+5/4'
'-z+1/2, -y, -x+1'
'x+1/2, y+1/2, z'
'-y+1/2, x+3/4, z+3/4'
'-x+3/4, -y+3/4, z'
'y+3/4, -x+1/2, z+3/4'
'x+3/4, -z+1/2, y+3/4'
'x+1/2, -y+3/4, -z+1/4'
'x+3/4, z+5/4, -y'
'z+3/4, y+5/4, -x'
'-x+3/4, y+1/2, -z+1/4'
'-z+1/2, y+3/4, x+3/4'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+3/4, -z+3/4, x'
'z+1/2, -x+3/4, -y+1/4'
'-y+3/4, z+1/2, -x+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, -z+3/4, -x+1/4'
'y+3/4, x+5/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1/2, -z+1/2, -y+1/2'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'y, -x-1/4, -z-3/4'
'x-1/4, y-1/4, -z'
'-y-1/4, x, -z-3/4'
'-x-1/4, z, -y-3/4'
'-x, y-1/4, z-1/4'
'-x-1/4, -z-3/4, y'
'-z-1/4, -y-3/4, x'
'x-1/4, -y, z-1/4'
'z, -y-1/4, -x-3/4'
'-z, -x, -y'
'-y, -z, -x'
'y-1/4, z-1/4, -x'
'-z, x-1/4, y-1/4'
'y-1/4, -z, x-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, z-1/4, x-1/4'
'-y-1/4, -x-3/4, z'
'y, x, z-1/2'
'x, -z-1/4, -y-3/4'
'x, z, y-1/2'
'-z-1/4, y, -x-3/4'
'z, y, x-1/2'
'-x, -y+1/2, -z+1/2'
'y, -x+1/4, -z-1/4'
'x-1/4, y+1/4, -z+1/2'
'-y-1/4, x+1/2, -z-1/4'
'-x-1/4, z+1/2, -y-1/4'
'-x, y+1/4, z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'-z-1/4, -y-1/4, x+1/2'
'x-1/4, -y+1/2, z+1/4'
'z, -y+1/4, -x-1/4'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y-1/4, z+1/4, -x+1/2'
'-z, x+1/4, y+1/4'
'y-1/4, -z+1/2, x+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, z+1/4, x+1/4'
'-y-1/4, -x-1/4, z+1/2'
'y, x+1/2, z'
'x, -z+1/4, -y-1/4'
'x, z+1/2, y'
'-z-1/4, y+1/2, -x-1/4'
'z, y+1/2, x'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x-1/4, -z-1/4'
'x+1/4, y-1/4, -z+1/2'
'-y+1/4, x, -z-1/4'
'-x+1/4, z, -y-1/4'
'-x+1/2, y-1/4, z+1/4'
'-x+1/4, -z-3/4, y+1/2'
'-z+1/4, -y-3/4, x+1/2'
'x+1/4, -y, z+1/4'
'z+1/2, -y-1/4, -x-1/4'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/4, z-1/4, -x+1/2'
'-z+1/2, x-1/4, y+1/4'
'y+1/4, -z, x+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, z-1/4, x+1/4'
'-y+1/4, -x-3/4, z+1/2'
'y+1/2, x, z'
'x+1/2, -z-1/4, -y-1/4'
'x+1/2, z, y'
'-z+1/4, y, -x-1/4'
'z+1/2, y, x'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/4, -z-3/4'
'x+1/4, y+1/4, -z'
'-y+1/4, x+1/2, -z-3/4'
'-x+1/4, z+1/2, -y-3/4'
'-x+1/2, y+1/4, z-1/4'
'-x+1/4, -z-1/4, y'
'-z+1/4, -y-1/4, x'
'x+1/4, -y+1/2, z-1/4'
'z+1/2, -y+1/4, -x-3/4'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/4, z+1/4, -x'
'-z+1/2, x+1/4, y-1/4'
'y+1/4, -z+1/2, x-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, z+1/4, x-1/4'
'-y+1/4, -x-1/4, z'
'y+1/2, x+1/2, z-1/2'
'x+1/2, -z+1/4, -y-3/4'
'x+1/2, z+1/2, y-1/2'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, y+1/2, x-1/2'

_cell_length_a                   25.6646(11)
_cell_length_b                   25.6646(11)
_cell_length_c                   25.6646(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16905(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2105
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.4190
_cell_measurement_theta_min      2.2310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.581
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-36 2 0 0.0363
3 -12 -34 0.0453
36 0 5 0.0225
11 11 33 0.0344
-35 -8 -4 0.0404
-16 30 -14 0.0385
34 12 3 0.0219
31 -14 11 0.0310
0 -34 12 0.0412
1 -2 -1 0.0363
-1 4 0 0.0323

_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-36.1432 1.5471 -0.2820 -0.0656 -0.1859 0.9804
2.7158 -11.9361 -34.0119 0.3314 0.9365 0.1150
35.8996 -0.0655 4.5160 0.0245 0.0698 -0.9973
11.1233 10.8377 32.6627 -0.2923 -0.8258 -0.4823
-34.9064 -8.4092 -4.1591 -0.2099 0.0743 0.9749
-15.7406 29.6147 -13.8842 0.8283 -0.2930 0.4776
33.9228 12.1543 2.6104 0.3140 -0.1111 -0.9429
31.4284 -13.9838 11.4931 -0.4065 0.1438 -0.9022
-0.0900 -34.1032 12.2405 -0.9421 0.3333 -0.0362
0.9988 -2.0002 -1.0006 -0.0231 0.0604 -0.0203
-0.9972 4.0028 0.0037 0.0831 -0.0741 0.0240

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11380
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.243
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  25.00   1.00    7.50    --   -0.39 -57.00-180.00   27
  2  ω    -70.00 -43.00   1.00    7.50    --   -0.39 -57.00-180.00   27
  3  ω     30.00  81.00   1.00   30.00    --   30.29  57.00 -30.00   51
  4  ω     58.00 112.00   1.00   30.00    --   30.29 178.00 -60.00   54
  5  ω    -37.00  48.00   1.00   30.00    --  -31.07  37.00 120.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0028669000
_diffrn_orient_matrix_UB_12      0.0214956000
_diffrn_orient_matrix_UB_13      -0.0170571000
_diffrn_orient_matrix_UB_21      0.0045641000
_diffrn_orient_matrix_UB_22      -0.0173522000
_diffrn_orient_matrix_UB_23      -0.0210797000
_diffrn_orient_matrix_UB_31      -0.0271165000
_diffrn_orient_matrix_UB_32      -0.0007616000
_diffrn_orient_matrix_UB_33      -0.0052787000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                641
_reflns_number_total             881
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+176.0718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Others
 Fixed Sof: O2W(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Tb Tb 0.500000 0.250000 0.000000 0.02213(16) Uani 1 6 d S T P . .
Co1 Co 0.500000 0.250000 0.250000 0.0204(3) Uani 1 6 d S T P . .
O2 O 0.52119(12) 0.26286(12) 0.17228(12) 0.0334(7) Uani 1 1 d . . . . .
O1 O 0.53023(12) 0.25844(12) 0.08734(11) 0.0370(7) Uani 1 1 d . . . . .
C1 C 0.50243(15) 0.25833(15) 0.12776(16) 0.0268(9) Uani 1 1 d . . . . .
O3 O 0.43271(11) 0.250000 0.06729(11) 0.0316(10) Uani 1 2 d S T P . .
C2 C 0.44448(17) 0.2528(2) 0.12081(17) 0.0419(12) Uani 1 1 d . . . . .
H2A H 0.432406 0.221562 0.138251 0.050 Uiso 1 1 calc R U . . .
H2B H 0.426880 0.282526 0.136227 0.050 Uiso 1 1 calc R U . . .
Co2 Co 0.625000 0.125000 0.125000 0.0414(6) Uani 1 12 d S T P . .
O1W O 0.625000 0.2062(2) 0.125000 0.0568(15) Uani 1 2 d S T P . .
O2W O 0.4204(5) 0.125000 0.125000 0.086(4) Uani 0.5 2 d S T P . .
H1W H 0.597(3) 0.225(3) 0.125(4) 0.15(4) Uiso 1 1 d . . . . .


_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
Tb O1 2.382(3) . ?
Tb O1 2.382(3) 19_545 ?
Tb O1 2.382(3) 86 ?
Tb O1 2.382(3) 96 ?
Tb O1 2.382(3) 61_554 ?
Tb O1 2.382(3) 21_654 ?
Tb O3 2.443(4) 86 ?
Tb O3 2.443(4) 61_554 ?
Tb O3 2.442(4) . ?
Co1 O2 2.094(3) . ?
Co1 O2 2.094(3) 88 ?
Co1 O2 2.094(3) 160 ?
Co1 O2 2.094(3) 183 ?
Co1 O2 2.094(3) 63 ?
Co1 O2 2.094(3) 121_655 ?
O2 C1 1.245(5) . ?
O1 C1 1.259(5) . ?
C1 C2 1.504(6) . ?
O3 C2 1.408(5) . ?
O3 C2 1.408(5) 96 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
Co2 O1W 2.084(5) 60_554 ?
Co2 O1W 2.084(5) 83_545 ?
Co2 O1W 2.084(5) 61_554 ?
Co2 O1W 2.084(5) . ?
Co2 O1W 2.084(5) 3_655 ?
Co2 O1W 2.084(5) 86 ?
O1W H1W 0.86(7) . ?
O1W H1W 0.86(7) 9_655 ?

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 Tb O1 128.42(14) . 96 ?
O1 Tb O1 78.97(12) 61_554 86 ?
O1 Tb O1 128.42(14) 61_554 19_545 ?
O1 Tb O1 78.97(12) . 61_554 ?
O1 Tb O1 145.72(14) . 19_545 ?
O1 Tb O1 86.27(15) 96 61_554 ?
O1 Tb O1 145.72(14) 96 86 ?
O1 Tb O1 86.27(15) . 21_654 ?
O1 Tb O1 128.42(14) 21_654 86 ?
O1 Tb O1 78.97(12) 96 21_654 ?
O1 Tb O1 78.97(12) 96 19_545 ?
O1 Tb O1 145.72(14) 61_554 21_654 ?
O1 Tb O1 78.97(12) 21_654 19_545 ?
O1 Tb O1 78.97(12) . 86 ?
O1 Tb O1 86.27(15) 86 19_545 ?
O1 Tb O3 72.86(7) 86 61_554 ?
O1 Tb O3 136.86(8) 61_554 86 ?
O1 Tb O3 72.86(7) 96 61_554 ?
O1 Tb O3 64.21(7) 96 . ?
O1 Tb O3 72.86(7) 19_545 86 ?
O1 Tb O3 72.86(7) 61_554 . ?
O1 Tb O3 136.86(8) 21_654 61_554 ?
O1 Tb O3 72.86(7) 21_654 . ?
O1 Tb O3 64.21(7) 86 86 ?
O1 Tb O3 136.86(8) 86 . ?
O1 Tb O3 136.87(8) . 61_554 ?
O1 Tb O3 136.86(8) 19_545 . ?
O1 Tb O3 64.21(7) 61_554 61_554 ?
O1 Tb O3 72.86(7) . 86 ?
O1 Tb O3 136.86(8) 96 86 ?
O1 Tb O3 64.21(7) 19_545 61_554 ?
O1 Tb O3 64.21(7) . . ?
O1 Tb O3 64.21(7) 21_654 86 ?
O3 Tb O3 120.0 . 86 ?
O3 Tb O3 120.0 . 61_554 ?
O3 Tb O3 120.0 86 61_554 ?
O2 Co1 O2 180.0 . 121_655 ?
O2 Co1 O2 86.77(12) 63 88 ?
O2 Co1 O2 93.23(12) 88 121_655 ?
O2 Co1 O2 93.23(12) 63 121_655 ?
O2 Co1 O2 93.23(12) . 183 ?
O2 Co1 O2 93.23(12) 183 88 ?
O2 Co1 O2 86.77(12) . 63 ?
O2 Co1 O2 180.00(16) 160 88 ?
O2 Co1 O2 180.00(16) 183 63 ?
O2 Co1 O2 86.77(12) 183 121_655 ?
O2 Co1 O2 93.23(12) . 160 ?
O2 Co1 O2 86.77(12) 160 121_655 ?
O2 Co1 O2 86.77(12) 183 160 ?
O2 Co1 O2 86.77(12) . 88 ?
O2 Co1 O2 93.23(12) 63 160 ?
C1 O2 Co1 139.4(3) . . ?
C1 O1 Tb 126.2(3) . . ?
O2 C1 O1 122.5(4) . . ?
O2 C1 C2 120.0(4) . . ?
O1 C1 C2 117.6(4) . . ?
C2 O3 Tb 122.5(2) 96 . ?
C2 O3 Tb 122.5(2) . . ?
C2 O3 C2 114.9(4) . 96 ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
O3 C2 C1 109.4(3) . . ?
O3 C2 H2A 109.8 . . ?
O3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
O1W Co2 O1W 90.0 86 61_554 ?
O1W Co2 O1W 90.0 83_545 60_554 ?
O1W Co2 O1W 90.0 83_545 . ?
O1W Co2 O1W 90.0 61_554 3_655 ?
O1W Co2 O1W 90.0 61_554 . ?
O1W Co2 O1W 180.0 86 83_545 ?
O1W Co2 O1W 90.0 3_655 60_554 ?
O1W Co2 O1W 90.0 61_554 83_545 ?
O1W Co2 O1W 90.0 86 . ?
O1W Co2 O1W 90.0 3_655 83_545 ?
O1W Co2 O1W 180.0 3_655 . ?
O1W Co2 O1W 90.0 86 60_554 ?
O1W Co2 O1W 90.0 60_554 . ?
O1W Co2 O1W 180.0 61_554 60_554 ?
O1W Co2 O1W 90.0 86 3_655 ?
Co2 O1W H1W 124(5) . . ?
Co2 O1W H1W 124(5) . 9_655 ?
H1W O1W H1W 111(10) . 9_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb O1 C1 O2 179.9(3) . . . . ?
Tb O1 C1 C2 -0.6(5) . . . . ?
Tb O3 C2 C1 2.7(4) . . . . ?
Co1 O2 C1 O1 -162.9(3) . . . . ?
Co1 O2 C1 C2 17.5(6) . . . . ?
O2 C1 C2 O3 178.2(3) . . . . ?
O1 C1 C2 O3 -1.4(5) . . . . ?
C2 O3 C2 C1 -177.2(4) 96 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.484
_oxdiff_exptl_absorpt_empirical_full_min 0.855
####################################################################### 
# 
# 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_tbco
_database_code_depnum_ccdc_archive 'CCDC 2322539'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 Co3 O36 Tb2, 1(O)'
_chemical_formula_sum            'C24 H36 Co3 O37 Tb2'
_chemical_formula_weight         1411.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H60 Co3 O48 Tb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.6496(5)
_cell_length_b                   14.6496(5)
_cell_length_c                   15.7485(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2927.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2305
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4410
_cell_measurement_theta_min      2.5820
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    3.302
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1374
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
19 -2 0 0.0114
-19 2 2 0.0250
-1 -3 22 0.0901
9 -20 -3 0.0160
-9 21 2 0.0178
0 0 -1 0.0859

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
18.8246 -2.0672 -0.4650 -0.9098 -0.3772 -0.1732
-18.8848 2.3504 1.7952 0.8982 0.3724 0.2335
-1.4560 -2.6334 21.7498 -0.1385 0.3343 0.9323
9.4966 -20.4577 -2.9402 -0.3574 0.8620 -0.3595
-9.4353 20.5393 2.1330 0.3622 -0.8737 0.3248
0.0000 -0.0000 -1.0000 0.0101 -0.0070 -0.0433

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7850
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.250
_diffrn_reflns_theta_min         2.781
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  22.00   1.00   30.00    --  -26.80 -37.00 -90.00  116
  2  ω    -65.00   5.00   1.00   30.00    --  -26.80  77.00-120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0490006000
_diffrn_orient_matrix_UB_12      -0.0038232000
_diffrn_orient_matrix_UB_13      -0.0101098000
_diffrn_orient_matrix_UB_21      -0.0259222000
_diffrn_orient_matrix_UB_22      -0.0551672000
_diffrn_orient_matrix_UB_23      0.0069536000
_diffrn_orient_matrix_UB_31      -0.0072524000
_diffrn_orient_matrix_UB_32      0.0079786000
_diffrn_orient_matrix_UB_33      0.0433432000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                933
_reflns_number_total             1206
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+14.6309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1147
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.001 and sigma for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 O2W
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O2W(0.08334)
5.a Rotating group:
 O1W(H1W)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.333333 0.666667 0.250000 0.0201(2) Uani 1 6 d S T P . .
Co1 Co 0.500000 1.000000 0.500000 0.0211(3) Uani 1 4 d S T P . .
O3 O 0.5281(4) 0.7640(2) 0.250000 0.0310(12) Uani 1 2 d S T P . .
O2 O 0.4185(3) 0.8035(3) 0.3543(3) 0.0308(9) Uani 1 1 d . . . . .
C1 C 0.5159(5) 0.8678(5) 0.3593(4) 0.0341(14) Uani 1 1 d . . . . .
O1W O 0.6505(4) 1.1431(4) 0.500000 0.0290(13) Uani 1 2 d S T P . .
H1W H 0.659270 1.199452 0.540245 0.044 Uiso 1 1 d R U . . .
O1 O 0.5592(4) 0.9446(4) 0.4080(3) 0.0507(14) Uani 1 1 d . . . . .
C2 C 0.5874(5) 0.8493(6) 0.3033(5) 0.061(3) Uani 1 1 d . . . . .
H2A H 0.630531 0.911794 0.269630 0.073 Uiso 1 1 calc R U . . .
H2B H 0.633775 0.835205 0.337860 0.073 Uiso 1 1 calc R U . . .
O2W O 0.787(4) 1.027(4) 0.500000 0.062(13) Uiso 0.1667 2 d S . P . .


_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 O3 2.470(5) . ?
Tb1 O3 2.470(5) 3_565 ?
Tb1 O3 2.470(5) 2_665 ?
Tb1 O2 2.402(4) 3_565 ?
Tb1 O2 2.402(4) 11 ?
Tb1 O2 2.402(4) 10_665 ?
Tb1 O2 2.402(4) 2_665 ?
Tb1 O2 2.402(4) . ?
Tb1 O2 2.402(4) 12_565 ?
Co1 O1W 2.153(5) . ?
Co1 O1W 2.153(5) 13_676 ?
Co1 O1 2.052(4) 13_676 ?
Co1 O1 2.052(4) . ?
Co1 O1 2.052(4) 4_675 ?
Co1 O1 2.052(4) 16_556 ?
O3 C2 1.391(7) . ?
O3 C2 1.391(7) 12_565 ?
O2 C1 1.259(7) . ?
C1 O1 1.242(7) . ?
C1 C2 1.494(9) . ?
O1W H1W 0.9968 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb1 O3 120.0 2_665 3_565 ?
O3 Tb1 O3 120.000(1) 2_665 . ?
O3 Tb1 O3 120.0 . 3_565 ?
O2 Tb1 O3 136.28(10) 11 3_565 ?
O2 Tb1 O3 74.15(9) 3_565 . ?
O2 Tb1 O3 63.28(9) 3_565 3_565 ?
O2 Tb1 O3 63.28(9) 10_665 3_565 ?
O2 Tb1 O3 63.28(9) 12_565 . ?
O2 Tb1 O3 63.28(9) . . ?
O2 Tb1 O3 74.15(9) 2_665 3_565 ?
O2 Tb1 O3 74.15(9) . 2_665 ?
O2 Tb1 O3 63.28(9) 2_665 2_665 ?
O2 Tb1 O3 74.15(9) 11 . ?
O2 Tb1 O3 136.28(10) . 3_565 ?
O2 Tb1 O3 136.28(10) 2_665 . ?
O2 Tb1 O3 74.15(9) 10_665 2_665 ?
O2 Tb1 O3 136.28(10) 3_565 2_665 ?
O2 Tb1 O3 63.28(9) 11 2_665 ?
O2 Tb1 O3 74.15(9) 12_565 3_565 ?
O2 Tb1 O3 136.28(10) 12_565 2_665 ?
O2 Tb1 O3 136.28(10) 10_665 . ?
O2 Tb1 O2 78.41(15) 11 12_565 ?
O2 Tb1 O2 126.56(18) 11 2_665 ?
O2 Tb1 O2 126.56(18) 10_665 3_565 ?
O2 Tb1 O2 87.4(2) 12_565 3_565 ?
O2 Tb1 O2 87.4(2) 2_665 10_665 ?
O2 Tb1 O2 87.4(2) 11 . ?
O2 Tb1 O2 126.56(18) . 12_565 ?
O2 Tb1 O2 148.30(19) 2_665 12_565 ?
O2 Tb1 O2 148.30(19) 11 3_565 ?
O2 Tb1 O2 78.41(15) 11 10_665 ?
O2 Tb1 O2 78.41(15) 2_665 . ?
O2 Tb1 O2 78.41(15) 10_665 12_565 ?
O2 Tb1 O2 148.30(18) 10_665 . ?
O2 Tb1 O2 78.41(15) . 3_565 ?
O2 Tb1 O2 78.41(15) 2_665 3_565 ?
O1W Co1 O1W 180.0 13_676 . ?
O1 Co1 O1W 92.54(17) 13_676 . ?
O1 Co1 O1W 87.46(17) 16_556 . ?
O1 Co1 O1W 92.54(17) 4_675 . ?
O1 Co1 O1W 87.46(17) . . ?
O1 Co1 O1W 87.46(17) 4_675 13_676 ?
O1 Co1 O1W 92.54(17) 16_556 13_676 ?
O1 Co1 O1W 87.46(17) 13_676 13_676 ?
O1 Co1 O1W 92.54(17) . 13_676 ?
O1 Co1 O1 89.8(3) 4_675 13_676 ?
O1 Co1 O1 90.2(3) 4_675 . ?
O1 Co1 O1 89.8(3) 16_556 . ?
O1 Co1 O1 90.2(3) 16_556 13_676 ?
O1 Co1 O1 180.0(2) 13_676 . ?
O1 Co1 O1 180.0 16_556 4_675 ?
C2 O3 Tb1 122.7(3) . . ?
C2 O3 Tb1 122.7(3) 12_565 . ?
C2 O3 C2 114.5(7) . 12_565 ?
C1 O2 Tb1 126.1(4) . . ?
O2 C1 C2 117.5(5) . . ?
O1 C1 O2 126.2(6) . . ?
O1 C1 C2 116.2(6) . . ?
Co1 O1W H1W 116.9 . . ?
C1 O1 Co1 131.9(4) . . ?
O3 C2 C1 109.9(5) . . ?
O3 C2 H2A 109.7 . . ?
O3 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O3 C2 C1 1.8(8) . . . . ?
Tb1 O2 C1 O1 172.9(5) . . . . ?
Tb1 O2 C1 C2 -8.8(9) . . . . ?
O2 C1 O1 Co1 1.7(12) . . . . ?
O2 C1 C2 O3 4.1(10) . . . . ?
O1 C1 C2 O3 -177.4(6) . . . . ?
C2 O3 C2 C1 -178.2(8) 12_565 . . . ?
C2 C1 O1 Co1 -176.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.057
_oxdiff_exptl_absorpt_empirical_full_min 0.960
####################################################################### 
# 
# 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_cub_tmcooda
_database_code_depnum_ccdc_archive 'CCDC 2322531'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Co2 O30 Tm2, Co H6 O6, 3(O)'
_chemical_formula_sum            'C24 H30 Co3 O39 Tm2'
_chemical_formula_weight         1457.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Tm2 Co3 C24 H30 O38'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   25.4416(9)
_cell_length_b                   25.4416(9)
_cell_length_c                   25.4416(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16467.7(17)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.1760
_cell_measurement_theta_min      3.8720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.576
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0677
1 1 5 0.0651
-1 -1 -5 0.0409
0 1 0 0.0602
0 -1 0 0.0378
0 -3 5 0.0601
0 3 -5 0.0695
-1 0 0 0.0434
1 -1 -4 0.0554
3 -4 0 0.0564

_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.098
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 -0.0001 -0.0002 -0.0057 -0.0267 0.0058
1.0004 1.0008 4.9997 0.0923 -0.0252 0.1088
-1.0004 -1.0008 -4.9997 -0.0923 0.0252 -0.1088
0.0004 1.0001 0.0002 0.0228 -0.0080 -0.0140
-0.0004 -1.0001 -0.0002 -0.0228 0.0080 0.0140
-0.0012 -2.9996 4.9992 0.0070 0.0334 0.1589
0.0012 2.9996 -4.9992 -0.0070 -0.0334 -0.1589
-1.0000 0.0001 0.0002 0.0057 0.0267 -0.0058
1.0000 -0.9999 -3.9999 -0.0887 -0.0262 -0.0737
3.0000 -3.9998 0.0001 -0.1082 -0.0480 0.0735

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13427
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.233
_diffrn_reflns_theta_min         3.924
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  58.00   1.00   30.00    --  -14.87  38.00 120.00   97
  2  ω    -19.00  27.00   1.00   30.00    --  -14.87  38.00  30.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0057294000
_diffrn_orient_matrix_UB_12      0.0227557000
_diffrn_orient_matrix_UB_13      0.0150578000
_diffrn_orient_matrix_UB_21      -0.0266517000
_diffrn_orient_matrix_UB_22      -0.0079796000
_diffrn_orient_matrix_UB_23      0.0018886000
_diffrn_orient_matrix_UB_31      0.0058373000
_diffrn_orient_matrix_UB_32      -0.0139871000
_diffrn_orient_matrix_UB_33      0.0233926000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                522
_reflns_number_total             856
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+119.0316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.25)
3.a Rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Co1 Co 0.250000 0.250000 0.500000 0.0200(4) Uani 1 6 d S T P . .
Tm Tm 0.250000 0.500000 0.500000 0.0236(2) Uani 1 6 d S T P . .
O2 O 0.27254(13) 0.32813(13) 0.51339(12) 0.0366(8) Uani 1 1 d . . . . .
O1 O 0.28092(13) 0.41394(12) 0.50862(13) 0.0386(8) Uani 1 1 d . . . . .
C1 C 0.25331(17) 0.3729(2) 0.50814(18) 0.0302(13) Uani 1 1 d . . . . .
C2 C 0.19517(19) 0.37939(19) 0.5026(2) 0.0426(12) Uani 1 1 d . . . . .
H2A H 0.183150 0.361922 0.470879 0.051 Uiso 1 1 calc R U . . .
H2B H 0.177437 0.363592 0.532398 0.051 Uiso 1 1 calc R U . . .
O3 O 0.18325(12) 0.43325(12) 0.500000 0.0342(11) Uani 1 2 d S T P . .
Co2 Co 0.375000 0.375000 0.375000 0.0437(6) Uani 1 12 d S T P . .
O1W O 0.375000 0.375000 0.4567(2) 0.0564(15) Uani 1 2 d S T P . .
H1W H 0.342521 0.376191 0.469823 0.085 Uiso 0.5 1 d R U P . .
O2W O 0.125000 0.4178(6) 0.625000 0.095(4) Uani 0.5 2 d S T P . .


_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
Co1 O2 2.097(3) . ?
Co1 O2 2.097(3) 107_656 ?
Co1 O2 2.097(3) 32_545 ?
Co1 O2 2.097(3) 169_556 ?
Co1 O2 2.097(3) 152_565 ?
Co1 O2 2.097(3) 83_455 ?
Tm O1 2.337(3) 55_554 ?
Tm O1 2.337(3) . ?
Tm O1 2.337(3) 43 ?
Tm O1 2.337(3) 34_545 ?
Tm O1 2.337(3) 13_456 ?
Tm O1 2.337(3) 70_464 ?
Tm O3 2.402(4) 34_545 ?
Tm O3 2.402(4) 55_554 ?
Tm O3 2.402(4) . ?
O2 C1 1.247(6) . ?
O1 C1 1.258(6) . ?
C1 C2 1.495(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 O3 1.405(5) . ?
Co2 O1W 2.078(5) 9 ?
Co2 O1W 2.078(5) 5 ?
Co2 O1W 2.078(5) 55_554 ?
Co2 O1W 2.078(5) 83_455 ?
Co2 O1W 2.078(5) 27_545 ?
Co2 O1W 2.078(5) . ?
O1W H1W 0.8919 . ?
O1W H1W 0.8918 50_554 ?

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
O2 Co1 O2 180.0 . 169_556 ?
O2 Co1 O2 86.51(12) 152_565 107_656 ?
O2 Co1 O2 93.49(12) 152_565 83_455 ?
O2 Co1 O2 93.49(12) . 152_565 ?
O2 Co1 O2 86.51(12) . 83_455 ?
O2 Co1 O2 86.51(12) 169_556 152_565 ?
O2 Co1 O2 86.51(12) 169_556 107_656 ?
O2 Co1 O2 86.51(12) . 32_545 ?
O2 Co1 O2 93.49(12) 32_545 107_656 ?
O2 Co1 O2 93.49(12) 169_556 32_545 ?
O2 Co1 O2 93.49(12) 169_556 83_455 ?
O2 Co1 O2 180.00(6) 152_565 32_545 ?
O2 Co1 O2 86.51(12) 32_545 83_455 ?
O2 Co1 O2 93.49(12) . 107_656 ?
O2 Co1 O2 180.00(18) 107_656 83_455 ?
O1 Tm O1 129.76(16) 70_464 55_554 ?
O1 Tm O1 78.70(12) 13_456 43 ?
O1 Tm O1 129.76(16) 13_456 . ?
O1 Tm O1 86.42(16) 70_464 34_545 ?
O1 Tm O1 78.70(12) 55_554 . ?
O1 Tm O1 78.70(12) 55_554 34_545 ?
O1 Tm O1 144.56(16) 55_554 43 ?
O1 Tm O1 78.70(12) 70_464 13_456 ?
O1 Tm O1 144.56(16) 70_464 . ?
O1 Tm O1 86.42(16) 55_554 13_456 ?
O1 Tm O1 78.70(12) 34_545 . ?
O1 Tm O1 144.56(16) 34_545 13_456 ?
O1 Tm O1 86.42(16) 43 . ?
O1 Tm O1 78.70(12) 70_464 43 ?
O1 Tm O1 129.76(16) 34_545 43 ?
O1 Tm O3 72.28(8) 70_464 34_545 ?
O1 Tm O3 64.88(8) . . ?
O1 Tm O3 72.28(8) 55_554 . ?
O1 Tm O3 136.79(8) 55_554 34_545 ?
O1 Tm O3 136.79(8) 43 55_554 ?
O1 Tm O3 64.88(8) 34_545 34_545 ?
O1 Tm O3 64.88(8) 13_456 . ?
O1 Tm O3 136.79(8) 13_456 34_545 ?
O1 Tm O3 72.28(8) 13_456 55_554 ?
O1 Tm O3 64.88(8) 43 34_545 ?
O1 Tm O3 136.79(8) 70_464 . ?
O1 Tm O3 72.28(8) . 34_545 ?
O1 Tm O3 136.79(8) 34_545 . ?
O1 Tm O3 64.88(8) 70_464 55_554 ?
O1 Tm O3 72.28(8) 43 . ?
O1 Tm O3 64.88(8) 55_554 55_554 ?
O1 Tm O3 72.28(8) 34_545 55_554 ?
O1 Tm O3 136.79(8) . 55_554 ?
O3 Tm O3 120.0 34_545 55_554 ?
O3 Tm O3 120.0 55_554 . ?
O3 Tm O3 120.0 34_545 . ?
C1 O2 Co1 137.8(3) . . ?
C1 O1 Tm 126.1(3) . . ?
O2 C1 O1 122.5(4) . . ?
O2 C1 C2 119.9(4) . . ?
O1 C1 C2 117.5(4) . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O3 C2 C1 109.0(4) . . ?
O3 C2 H2A 109.9 . . ?
O3 C2 H2B 109.9 . . ?
C2 O3 Tm 122.5(2) 13_456 . ?
C2 O3 Tm 122.5(2) . . ?
C2 O3 C2 115.0(5) . 13_456 ?
O1W Co2 O1W 90.000(1) 27_545 55_554 ?
O1W Co2 O1W 90.0 27_545 9 ?
O1W Co2 O1W 180.0 . 27_545 ?
O1W Co2 O1W 90.0 . 9 ?
O1W Co2 O1W 90.0 83_455 27_545 ?
O1W Co2 O1W 90.0 55_554 9 ?
O1W Co2 O1W 90.000(1) . 5 ?
O1W Co2 O1W 180.0 5 55_554 ?
O1W Co2 O1W 90.0 83_455 5 ?
O1W Co2 O1W 180.0 83_455 9 ?
O1W Co2 O1W 90.0 27_545 5 ?
O1W Co2 O1W 90.0 5 9 ?
O1W Co2 O1W 90.0 . 55_554 ?
O1W Co2 O1W 90.000(1) 83_455 55_554 ?
O1W Co2 O1W 90.0 . 83_455 ?
Co2 O1W H1W 112.0 . . ?
Co2 O1W H1W 112.01(3) . 50_554 ?
H1W O1W H1W 136.0 . 50_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C1 O1 -163.3(3) . . . . ?
Co1 O2 C1 C2 18.5(7) . . . . ?
Tm O1 C1 O2 -179.4(3) . . . . ?
Tm O1 C1 C2 -1.2(6) . . . . ?
O2 C1 C2 O3 177.0(4) . . . . ?
O1 C1 C2 O3 -1.3(6) . . . . ?
C1 C2 O3 Tm 3.1(5) . . . . ?
C1 C2 O3 C2 -176.9(5) . . . 13_456 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.277
_oxdiff_exptl_absorpt_empirical_full_min 0.526
####################################################################### 
# 
# 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_gdco_1
_database_code_depnum_ccdc_archive 'CCDC 2322538'
loop_
_audit_author_name
_audit_author_address
'Gonzalez-Platas J.'
;Departamento de Fisica, Universidad de La Laguna
Spain
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Co3 Gd2 O36, 1(O)'
_chemical_formula_sum            'C24 H30 Co3 Gd2 O37'
_chemical_formula_weight         1401.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H50 O46 Co3 Gd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.7363(5)
_cell_length_b                   14.7363(5)
_cell_length_c                   15.6706(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2947.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6040
_cell_measurement_theta_min      2.5990
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1358
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -2 0 0.0193
3 2 0 0.0193
1 1 5 0.0998
-1 0 -5 0.0925
5 -7 0 0.0154
-5 7 0 0.0077
5 -2 1 0.0167

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0000 -2.0000 0.0000 0.0848 0.0920 0.2075
3.0000 2.0000 -0.0000 -0.0848 -0.0920 -0.2075
1.0000 1.0000 5.0000 -0.1273 -0.2078 0.0326
-1.0000 -0.0000 -5.0000 0.1388 0.1720 -0.0735
5.0000 -7.0000 0.0000 -0.2602 0.2163 0.0775
-5.0000 7.0000 -0.0000 0.2602 -0.2163 -0.0775
5.0000 -2.0000 1.0000 -0.2233 0.0044 -0.1042

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6943
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.354
_diffrn_reflns_theta_min         1.596
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  41.00   1.00   30.00    --  -26.73  57.00  30.00   64
  2  ω    -93.00 -45.00   1.00   30.00    --  -26.73-178.00  30.00   48
  3  ω     -1.00  52.00   1.00   30.00    --  -26.73  37.00 -90.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0359476000
_diffrn_orient_matrix_UB_12      0.0115009000
_diffrn_orient_matrix_UB_13      -0.0205741000
_diffrn_orient_matrix_UB_21      -0.0068145000
_diffrn_orient_matrix_UB_22      -0.0357713000
_diffrn_orient_matrix_UB_23      -0.0330435000
_diffrn_orient_matrix_UB_31      -0.0418467000
_diffrn_orient_matrix_UB_32      -0.0409595000
_diffrn_orient_matrix_UB_33      0.0230714000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                888
_reflns_number_total             1212
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+11.9038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: H1W(0.5) O2W(0.08334)
3.a Rotating group:
 O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.333333 0.666667 0.250000 0.0194(3) Uani 1 6 d S T P . .
Co1 Co 0.500000 0.500000 0.500000 0.0203(4) Uani 1 4 d S T P . .
O1W O 0.3502(5) 0.4932(5) 0.500000 0.0297(15) Uani 1 2 d S T P . .
H1W H 0.325916 0.544733 0.461850 0.045 Uiso 0.5 1 d R U P . .
O3 O 0.5283(5) 0.7642(2) 0.250000 0.0309(14) Uani 1 2 d S T P . .
O2 O 0.4187(3) 0.6146(3) 0.3551(3) 0.0311(11) Uani 1 1 d . . . . .
O1 O 0.5592(4) 0.6141(5) 0.4083(4) 0.0507(16) Uani 1 1 d . . . . .
C1 C 0.5154(5) 0.6471(6) 0.3594(5) 0.0346(16) Uani 1 1 d . . . . .
C2 C 0.5869(6) 0.7387(7) 0.3035(6) 0.064(3) Uani 1 1 d . . . . .
H2A H 0.631937 0.798595 0.338872 0.077 Uiso 1 1 calc R U . . .
H2B H 0.630925 0.720866 0.269756 0.077 Uiso 1 1 calc R U . . .
O2W O 0.787(6) 0.765(5) 0.500000 0.085(19) Uiso 0.1667 2 d S . P . .


_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 O3 2.488(6) . ?
Gd1 O3 2.488(6) 3_565 ?
Gd1 O3 2.488(6) 2_665 ?
Gd1 O2 2.418(4) 10_665 ?
Gd1 O2 2.418(4) 2_665 ?
Gd1 O2 2.418(4) 12_565 ?
Gd1 O2 2.418(4) 11 ?
Gd1 O2 2.418(4) 3_565 ?
Gd1 O2 2.418(4) . ?
Co1 O1W 2.159(6) 13_666 ?
Co1 O1W 2.158(6) . ?
Co1 O1 2.046(5) 4_665 ?
Co1 O1 2.046(5) 13_666 ?
Co1 O1 2.046(5) 16_556 ?
Co1 O1 2.046(5) . ?
O1W H1W 1.1556 . ?
O3 C2 1.383(8) 12_565 ?
O3 C2 1.383(8) . ?
O2 C1 1.257(8) . ?
O1 C1 1.248(8) . ?
C1 C2 1.509(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd1 O3 120.0 2_665 3_565 ?
O3 Gd1 O3 120.000(1) 2_665 . ?
O3 Gd1 O3 120.0 . 3_565 ?
O2 Gd1 O3 136.49(12) 2_665 3_565 ?
O2 Gd1 O3 74.06(11) 10_665 . ?
O2 Gd1 O3 63.22(10) 10_665 3_565 ?
O2 Gd1 O3 136.49(12) 12_565 3_565 ?
O2 Gd1 O3 63.22(10) . . ?
O2 Gd1 O3 136.49(12) 3_565 . ?
O2 Gd1 O3 74.06(10) 11 3_565 ?
O2 Gd1 O3 74.06(10) 3_565 2_665 ?
O2 Gd1 O3 63.22(10) 11 2_665 ?
O2 Gd1 O3 74.06(10) 2_665 . ?
O2 Gd1 O3 63.22(10) 3_565 3_565 ?
O2 Gd1 O3 136.49(12) 11 . ?
O2 Gd1 O3 74.06(10) 12_565 2_665 ?
O2 Gd1 O3 136.49(12) 10_665 2_665 ?
O2 Gd1 O3 63.22(10) 2_665 2_665 ?
O2 Gd1 O3 74.06(11) . 3_565 ?
O2 Gd1 O3 136.49(12) . 2_665 ?
O2 Gd1 O3 63.22(10) 12_565 . ?
O2 Gd1 O2 78.72(18) 2_665 . ?
O2 Gd1 O2 126.4(2) 2_665 11 ?
O2 Gd1 O2 78.72(18) 12_565 10_665 ?
O2 Gd1 O2 87.0(2) . 10_665 ?
O2 Gd1 O2 78.72(18) 11 12_565 ?
O2 Gd1 O2 78.72(18) 2_665 3_565 ?
O2 Gd1 O2 78.72(18) 3_565 . ?
O2 Gd1 O2 148.1(2) 11 . ?
O2 Gd1 O2 148.1(2) 2_665 10_665 ?
O2 Gd1 O2 87.0(2) 2_665 12_565 ?
O2 Gd1 O2 87.0(2) 11 3_565 ?
O2 Gd1 O2 126.4(2) 12_565 . ?
O2 Gd1 O2 148.1(2) 12_565 3_565 ?
O2 Gd1 O2 126.4(2) 3_565 10_665 ?
O2 Gd1 O2 78.72(18) 11 10_665 ?
O1W Co1 O1W 180.0 . 13_666 ?
O1 Co1 O1W 92.54(18) 4_665 13_666 ?
O1 Co1 O1W 87.46(18) . 13_666 ?
O1 Co1 O1W 87.46(18) 16_556 13_666 ?
O1 Co1 O1W 92.54(18) 13_666 13_666 ?
O1 Co1 O1W 92.54(18) 16_556 . ?
O1 Co1 O1W 92.54(18) . . ?
O1 Co1 O1W 87.46(18) 4_665 . ?
O1 Co1 O1W 87.46(18) 13_666 . ?
O1 Co1 O1 180.0(3) 16_556 4_665 ?
O1 Co1 O1 90.7(4) 16_556 13_666 ?
O1 Co1 O1 180.0(3) . 13_666 ?
O1 Co1 O1 89.3(4) . 16_556 ?
O1 Co1 O1 90.7(4) . 4_665 ?
O1 Co1 O1 89.3(4) 4_665 13_666 ?
Co1 O1W H1W 128.0 . . ?
C2 O3 Gd1 122.7(4) . . ?
C2 O3 Gd1 122.7(4) 12_565 . ?
C2 O3 C2 114.5(8) 12_565 . ?
C1 O2 Gd1 125.8(4) . . ?
C1 O1 Co1 131.4(5) . . ?
O2 C1 C2 117.5(6) . . ?
O1 C1 O2 126.4(6) . . ?
O1 C1 C2 116.1(6) . . ?
O3 C2 C1 110.1(6) . . ?
O3 C2 H2A 109.6 . . ?
O3 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O3 C2 C1 -0.6(10) . . . . ?
Gd1 O2 C1 O1 -173.1(6) . . . . ?
Gd1 O2 C1 C2 10.3(10) . . . . ?
Co1 O1 C1 O2 -0.7(13) . . . . ?
Co1 O1 C1 C2 175.9(6) . . . . ?
O2 C1 C2 O3 -5.8(12) . . . . ?
O1 C1 C2 O3 177.2(7) . . . . ?
C2 O3 C2 C1 179.4(10) 12_565 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.090
_oxdiff_exptl_absorpt_empirical_full_min 0.874
