# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2306600'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Airea
Argentina
;
_audit_update_record             
;
2023-11-08 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H86 Cr2 N2 O20 Tb2'
_chemical_formula_weight         1384.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.1421(5)
_cell_length_b                   11.3002(4)
_cell_length_c                   12.3000(3)
_cell_angle_alpha                105.975(3)
_cell_angle_beta                 90.898(3)
_cell_angle_gamma                94.388(3)
_cell_volume                     1483.41(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    13573
_cell_measurement_theta_min      3.8520
_cell_measurement_theta_max      29.1890
_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    2.778
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.64048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            30931
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.671
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6431
_reflns_number_gt                5773
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0569P)²+5.2438P] 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         6431
_refine_ls_number_parameters     328
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2994(7) 0.7310(8) 0.5394(5) 0.063(2) Uani 1 1 d . . . . .
H1A H 0.3242 0.8061 0.5984 0.076 Uiso 1 1 calc R U . . .
H1B H 0.2190 0.7385 0.5122 0.076 Uiso 1 1 calc R U . . .
C2 C 0.3849(7) 0.7178(8) 0.4429(5) 0.066(2) Uani 1 1 d . . . . .
H2A H 0.3874 0.7931 0.4194 0.079 Uiso 1 1 calc R U . . .
H2B H 0.4649 0.7121 0.4722 0.079 Uiso 1 1 calc R U . . .
C3 C 0.2346(6) 0.6078(10) 0.2968(5) 0.074(3) Uani 1 1 d . . . . .
H3A H 0.1842 0.5532 0.3290 0.089 Uiso 1 1 calc R U . . .
H3B H 0.2071 0.6898 0.3241 0.089 Uiso 1 1 calc R U . . .
C4 C 0.2154(6) 0.5683(10) 0.1774(6) 0.077(3) Uani 1 1 d . . . . .
H4A H 0.1786 0.4842 0.1566 0.093 Uiso 1 1 calc R U . . .
H4B H 0.1583 0.6195 0.1563 0.093 Uiso 1 1 calc R U . . .
C5 C 0.3874(10) 0.4959(8) 0.3622(7) 0.087(3) Uani 1 1 d . U . . .
H5A H 0.4312 0.5160 0.4346 0.104 Uiso 1 1 calc R U . . .
H5B H 0.3121 0.4504 0.3698 0.104 Uiso 1 1 calc R U . . .
C6 C 0.4530(11) 0.4184(8) 0.2838(8) 0.101(4) Uani 1 1 d . U . . .
H6A H 0.5201 0.3976 0.3242 0.121 Uiso 1 1 calc R U . . .
H6B H 0.4023 0.3426 0.2520 0.121 Uiso 1 1 calc R U . . .
C7 C 0.7210(5) 0.6615(5) 0.2803(4) 0.0351(11) Uani 1 1 d . . . . .
C8 C 0.8224(11) 0.7388(14) 0.3578(12) 0.129(3) Uani 1 1 d . U . . .
C9 C 0.8162(11) 0.7187(13) 0.4660(11) 0.133(3) Uani 1 1 d . U . . .
H9A H 0.7339 0.7166 0.4877 0.200 Uiso 1 1 calc R U . . .
H9B H 0.8477 0.6413 0.4639 0.200 Uiso 1 1 calc R U . . .
H9C H 0.8629 0.7844 0.5200 0.200 Uiso 1 1 calc R U . . .
C10 C 0.9323(10) 0.7474(13) 0.2980(11) 0.132(3) Uani 1 1 d . U . . .
H10A H 0.9135 0.7613 0.2263 0.198 Uiso 1 1 calc R U . . .
H10B H 0.9857 0.8148 0.3421 0.198 Uiso 1 1 calc R U . . .
H10C H 0.9705 0.6718 0.2859 0.198 Uiso 1 1 calc R U . . .
C11 C 0.7935(11) 0.8804(13) 0.3943(11) 0.131(3) Uani 1 1 d . U . . .
H11A H 0.7938 0.9113 0.3289 0.197 Uiso 1 1 calc R U . . .
H11B H 0.7156 0.8872 0.4268 0.197 Uiso 1 1 calc R U . . .
H11C H 0.8536 0.9279 0.4490 0.197 Uiso 1 1 calc R U . . .
C12 C 0.3989(5) 0.8514(5) 0.1501(4) 0.0339(11) Uani 1 1 d . . . . .
C13 C 0.3692(7) 0.9848(6) 0.1948(5) 0.0630(17) Uani 1 1 d D U . . .
C14A C 0.2418(14) 0.9724(16) 0.2404(15) 0.097(3) Uani 0.5 1 d D U P A 1
H14A H 0.2441 0.9305 0.2984 0.145 Uiso 0.5 1 calc R U P A 1
H14B H 0.2147 1.0531 0.2713 0.145 Uiso 0.5 1 calc R U P A 1
H14C H 0.1873 0.9259 0.1797 0.145 Uiso 0.5 1 calc R U P A 1
C15A C 0.3675(17) 1.0505(13) 0.1032(12) 0.087(3) Uani 0.5 1 d D U P A 1
H15A H 0.3098 1.0070 0.0443 0.131 Uiso 0.5 1 calc R U P A 1
H15B H 0.3457 1.1332 0.1348 0.131 Uiso 0.5 1 calc R U P A 1
H15C H 0.4460 1.0531 0.0725 0.131 Uiso 0.5 1 calc R U P A 1
C16A C 0.4610(16) 1.0560(16) 0.2859(14) 0.106(4) Uani 0.5 1 d D U P A 1
H16A H 0.4638 1.0160 0.3453 0.159 Uiso 0.5 1 calc R U P A 1
H16B H 0.5389 1.0585 0.2540 0.159 Uiso 0.5 1 calc R U P A 1
H16C H 0.4386 1.1387 0.3163 0.159 Uiso 0.5 1 calc R U P A 1
C14B C 0.2586(15) 1.0086(17) 0.1372(15) 0.106(4) Uani 0.5 1 d D U P A 2
H14D H 0.2668 0.9825 0.0567 0.159 Uiso 0.5 1 calc R U P A 2
H14E H 0.1900 0.9633 0.1571 0.159 Uiso 0.5 1 calc R U P A 2
H14F H 0.2478 1.0953 0.1607 0.159 Uiso 0.5 1 calc R U P A 2
C15B C 0.4795(15) 1.0575(15) 0.1696(15) 0.097(3) Uani 0.5 1 d D U P A 2
H15D H 0.4951 1.0292 0.0904 0.145 Uiso 0.5 1 calc R U P A 2
H15E H 0.4661 1.1436 0.1889 0.145 Uiso 0.5 1 calc R U P A 2
H15F H 0.5476 1.0460 0.2133 0.145 Uiso 0.5 1 calc R U P A 2
C16B C 0.3454(17) 1.0281(13) 0.3157(11) 0.087(3) Uani 0.5 1 d D U P A 2
H16D H 0.4132 1.0159 0.3594 0.131 Uiso 0.5 1 calc R U P A 2
H16E H 0.3327 1.1143 0.3352 0.131 Uiso 0.5 1 calc R U P A 2
H16F H 0.2749 0.9823 0.3316 0.131 Uiso 0.5 1 calc R U P A 2
C17 C 0.8258(5) 0.2960(5) 0.1284(4) 0.0351(11) Uani 1 1 d . . . . .
C18 C 0.9279(5) 0.2312(6) 0.1634(5) 0.0434(13) Uani 1 1 d . . . . .
C19 C 0.8796(8) 0.1098(9) 0.1863(9) 0.087(3) Uani 1 1 d . . . . .
H19A H 0.8389 0.0567 0.1192 0.130 Uiso 1 1 calc R U . . .
H19B H 0.9455 0.0698 0.2076 0.130 Uiso 1 1 calc R U . . .
H19C H 0.8243 0.1271 0.2466 0.130 Uiso 1 1 calc R U . . .
C20 C 0.9914(7) 0.3147(10) 0.2671(7) 0.082(3) Uani 1 1 d . . . . .
H20A H 1.0561 0.2743 0.2897 0.124 Uiso 1 1 calc R U . . .
H20B H 1.0231 0.3894 0.2513 0.124 Uiso 1 1 calc R U . . .
H20C H 0.9357 0.3343 0.3270 0.124 Uiso 1 1 calc R U . . .
C21 C 1.0176(7) 0.2037(10) 0.0656(8) 0.084(3) Uani 1 1 d . . . . .
H21A H 0.9772 0.1500 -0.0014 0.126 Uiso 1 1 calc R U . . .
H21B H 1.0470 0.2797 0.0509 0.126 Uiso 1 1 calc R U . . .
H21C H 1.0840 0.1645 0.0871 0.126 Uiso 1 1 calc R U . . .
C22 C 0.6383(5) 0.7048(5) 0.0454(5) 0.0375(11) Uani 1 1 d . . . . .
H22A H 0.6680 0.6787 -0.0296 0.056 Uiso 1 1 calc R U . . .
H22B H 0.6011 0.7807 0.0547 0.056 Uiso 1 1 calc R U . . .
H22C H 0.7040 0.7175 0.0998 0.056 Uiso 1 1 calc R U . . .
N1 N 0.3587(4) 0.6121(4) 0.3408(3) 0.0336(9) Uani 1 1 d . . . . .
O2 O 0.3169(3) 0.5721(3) 0.1151(3) 0.0289(7) Uani 1 1 d . . . . .
O3 O 0.4984(3) 0.4566(3) 0.1961(3) 0.0301(7) Uani 1 1 d . U . . .
O4 O 0.6148(3) 0.6928(3) 0.3017(3) 0.0359(8) Uani 1 1 d . . . . .
O5 O 0.7479(3) 0.5728(4) 0.2020(3) 0.0404(9) Uani 1 1 d . . . . .
O6 O 0.4337(3) 0.8014(3) 0.2248(3) 0.0351(8) Uani 1 1 d . . . . .
O7 O 0.3896(4) 0.7993(3) 0.0463(3) 0.0397(8) Uani 1 1 d . . . . .
O8 O 0.7291(3) 0.3024(4) 0.1833(3) 0.0397(9) Uani 1 1 d . . . . .
O9 O 0.8374(3) 0.3458(4) 0.0498(3) 0.0422(9) Uani 1 1 d . . . . .
O10 O 0.5507(3) 0.6110(3) 0.0621(3) 0.0271(7) Uani 1 1 d . . . . .
Cr1 Cr 0.46719(7) 0.62720(7) 0.20457(6) 0.02490(16) Uani 1 1 d . . . . .
Tb1 Tb 0.63792(2) 0.41279(2) 0.06055(2) 0.02679(9) Uani 1 1 d . . . . .
O1 O 0.2967(9) 0.6345(8) 0.5833(5) 0.122(3) Uani 1 1 d D . . . .
H1O H 0.287(13) 0.665(13) 0.662(3) 0.183 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.342(11) . ?
C1 C2 1.516(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.482(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.419(9) . ?
C3 N1 1.469(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.381(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.373(10) . ?
C5 N1 1.466(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O3 1.359(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O5 1.243(6) . ?
C7 O4 1.271(6) . ?
C7 C8 1.519(11) . ?
C8 C9 1.413(18) . ?
C8 C10 1.449(17) . ?
C8 C11 1.598(19) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O7 1.249(6) . ?
C12 O6 1.273(6) . ?
C12 C13 1.520(7) . ?
C13 C16B 1.467(12) . ?
C13 C14B 1.490(14) . ?
C13 C15B 1.511(14) . ?
C13 C15A 1.511(12) . ?
C13 C16A 1.515(14) . ?
C13 C14A 1.545(14) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17 O9 1.249(6) . ?
C17 O8 1.276(6) . ?
C17 C18 1.517(7) . ?
C17 Tb1 2.792(5) . ?
C18 C20 1.492(11) . ?
C18 C19 1.534(11) . ?
C18 C21 1.556(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O10 1.445(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 Cr1 2.118(4) . ?
O2 Cr1 1.951(3) . ?
O2 Tb1 2.275(3) 2_665 ?
O3 Cr1 1.960(3) . ?
O3 Tb1 2.277(3) . ?
O4 Cr1 1.987(4) . ?
O5 Tb1 2.379(4) . ?
O6 Cr1 1.981(4) . ?
O7 Tb1 2.389(4) 2_665 ?
O8 Tb1 2.460(4) . ?
O9 Tb1 2.396(4) . ?
O10 Cr1 1.967(3) . ?
O10 Tb1 2.504(3) . ?
O10 Tb1 2.522(3) 2_665 ?
Cr1 Tb1 3.3280(8) . ?
Cr1 Tb1 3.3464(7) 2_665 ?
Tb1 O2 2.275(3) 2_665 ?
Tb1 O7 2.389(4) 2_665 ?
Tb1 O10 2.522(3) 2_665 ?
Tb1 Cr1 3.3464(7) 2_665 ?
O1 H1O 0.94(2) . ?

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 C1 C2 112.2(7) . . ?
O1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
O1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N1 C2 C1 117.8(6) . . ?
N1 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
N1 C2 H2B 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C4 C3 N1 116.9(5) . . ?
C4 C3 H3A 108.1 . . ?
N1 C3 H3A 108.1 . . ?
C4 C3 H3B 108.1 . . ?
N1 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
O2 C4 C3 115.7(6) . . ?
O2 C4 H4A 108.4 . . ?
C3 C4 H4A 108.4 . . ?
O2 C4 H4B 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 N1 117.9(6) . . ?
C6 C5 H5A 107.8 . . ?
N1 C5 H5A 107.8 . . ?
C6 C5 H5B 107.8 . . ?
N1 C5 H5B 107.8 . . ?
H5A C5 H5B 107.2 . . ?
O3 C6 C5 119.4(6) . . ?
O3 C6 H6A 107.5 . . ?
C5 C6 H6A 107.5 . . ?
O3 C6 H6B 107.5 . . ?
C5 C6 H6B 107.5 . . ?
H6A C6 H6B 107.0 . . ?
O5 C7 O4 125.4(5) . . ?
O5 C7 C8 117.8(7) . . ?
O4 C7 C8 116.8(7) . . ?
C9 C8 C10 124.9(13) . . ?
C9 C8 C7 110.0(10) . . ?
C10 C8 C7 111.9(10) . . ?
C9 C8 C11 97.5(11) . . ?
C10 C8 C11 100.4(12) . . ?
C7 C8 C11 109.6(10) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C12 O6 124.9(5) . . ?
O7 C12 C13 119.8(5) . . ?
O6 C12 C13 115.3(5) . . ?
C16B C13 C14B 104.1(9) . . ?
C16B C13 C15B 109.5(8) . . ?
C14B C13 C15B 111.6(8) . . ?
C15A C13 C16A 107.9(9) . . ?
C16B C13 C12 116.8(7) . . ?
C14B C13 C12 111.6(9) . . ?
C15B C13 C12 103.4(8) . . ?
C15A C13 C12 112.5(7) . . ?
C16A C13 C12 110.4(9) . . ?
C15A C13 C14A 110.3(8) . . ?
C16A C13 C14A 112.7(8) . . ?
C12 C13 C14A 103.1(8) . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13 C16A H16A 109.5 . . ?
C13 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13 C16B H16D 109.5 . . ?
C13 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O9 C17 O8 120.5(5) . . ?
O9 C17 C18 120.7(5) . . ?
O8 C17 C18 118.7(5) . . ?
O9 C17 Tb1 58.8(3) . . ?
O8 C17 Tb1 61.8(3) . . ?
C18 C17 Tb1 179.1(4) . . ?
C20 C18 C17 109.0(6) . . ?
C20 C18 C19 110.1(7) . . ?
C17 C18 C19 110.7(5) . . ?
C20 C18 C21 109.1(6) . . ?
C17 C18 C21 108.3(5) . . ?
C19 C18 C21 109.7(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10 C22 H22A 109.5 . . ?
O10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 N1 C3 113.0(7) . . ?
C5 N1 C2 111.1(6) . . ?
C3 N1 C2 111.3(6) . . ?
C5 N1 Cr1 104.5(3) . . ?
C3 N1 Cr1 104.4(3) . . ?
C2 N1 Cr1 112.2(4) . . ?
C4 O2 Cr1 115.0(3) . . ?
C4 O2 Tb1 137.7(4) . 2_665 ?
Cr1 O2 Tb1 104.45(14) . 2_665 ?
C6 O3 Cr1 112.8(4) . . ?
C6 O3 Tb1 141.8(4) . . ?
Cr1 O3 Tb1 103.25(14) . . ?
C7 O4 Cr1 126.5(3) . . ?
C7 O5 Tb1 135.1(4) . . ?
C12 O6 Cr1 128.1(3) . . ?
C12 O7 Tb1 132.7(3) . 2_665 ?
C17 O8 Tb1 91.0(3) . . ?
C17 O9 Tb1 94.7(3) . . ?
C22 O10 Cr1 122.9(3) . . ?
C22 O10 Tb1 113.7(3) . . ?
Cr1 O10 Tb1 95.45(12) . . ?
C22 O10 Tb1 112.5(3) . 2_665 ?
Cr1 O10 Tb1 95.61(13) . 2_665 ?
Tb1 O10 Tb1 114.91(12) . 2_665 ?
O2 Cr1 O3 91.42(15) . . ?
O2 Cr1 O10 88.24(14) . . ?
O3 Cr1 O10 88.85(14) . . ?
O2 Cr1 O6 90.01(15) . . ?
O3 Cr1 O6 175.91(14) . . ?
O10 Cr1 O6 95.03(14) . . ?
O2 Cr1 O4 176.19(15) . . ?
O3 Cr1 O4 91.60(15) . . ?
O10 Cr1 O4 94.14(14) . . ?
O6 Cr1 O4 86.82(16) . . ?
O2 Cr1 N1 83.51(15) . . ?
O3 Cr1 N1 84.02(16) . . ?
O10 Cr1 N1 168.94(16) . . ?
O6 Cr1 N1 92.33(16) . . ?
O4 Cr1 N1 94.50(16) . . ?
O2 Cr1 Tb1 98.85(10) . . ?
O3 Cr1 Tb1 41.76(9) . . ?
O10 Cr1 Tb1 48.51(9) . . ?
O6 Cr1 Tb1 141.65(11) . . ?
O4 Cr1 Tb1 84.95(11) . . ?
N1 Cr1 Tb1 125.61(12) . . ?
O2 Cr1 Tb1 41.18(9) . 2_665 ?
O3 Cr1 Tb1 99.50(10) . 2_665 ?
O10 Cr1 Tb1 48.59(10) . 2_665 ?
O6 Cr1 Tb1 84.09(10) . 2_665 ?
O4 Cr1 Tb1 140.29(11) . 2_665 ?
N1 Cr1 Tb1 124.38(12) . 2_665 ?
Tb1 Cr1 Tb1 78.806(16) . 2_665 ?
O2 Tb1 O3 143.20(12) 2_665 . ?
O2 Tb1 O5 110.53(13) 2_665 . ?
O3 Tb1 O5 79.35(13) . . ?
O2 Tb1 O7 79.31(12) 2_665 2_665 ?
O3 Tb1 O7 110.65(13) . 2_665 ?
O5 Tb1 O7 149.41(13) . 2_665 ?
O2 Tb1 O9 80.41(12) 2_665 . ?
O3 Tb1 O9 135.94(12) . . ?
O5 Tb1 O9 77.25(14) . . ?
O7 Tb1 O9 76.03(14) 2_665 . ?
O2 Tb1 O8 131.66(12) 2_665 . ?
O3 Tb1 O8 84.78(12) . . ?
O5 Tb1 O8 76.34(14) . . ?
O7 Tb1 O8 75.96(13) 2_665 . ?
O9 Tb1 O8 53.67(12) . . ?
O2 Tb1 O10 79.12(11) 2_665 . ?
O3 Tb1 O10 70.00(11) . . ?
O5 Tb1 O10 72.81(12) . . ?
O7 Tb1 O10 137.63(12) 2_665 . ?
O9 Tb1 O10 134.58(12) . . ?
O8 Tb1 O10 143.01(12) . . ?
O2 Tb1 O10 69.10(11) 2_665 2_665 ?
O3 Tb1 O10 79.82(11) . 2_665 ?
O5 Tb1 O10 137.26(12) . 2_665 ?
O7 Tb1 O10 73.25(12) 2_665 2_665 ?
O9 Tb1 O10 139.88(12) . 2_665 ?
O8 Tb1 O10 137.74(12) . 2_665 ?
O10 Tb1 O10 65.09(12) . 2_665 ?
O2 Tb1 C17 105.64(13) 2_665 . ?
O3 Tb1 C17 111.16(13) . . ?
O5 Tb1 C17 75.98(15) . . ?
O7 Tb1 C17 73.46(15) 2_665 . ?
O9 Tb1 C17 26.49(14) . . ?
O8 Tb1 C17 27.20(14) . . ?
O10 Tb1 C17 147.95(14) . . ?
O10 Tb1 C17 146.69(13) 2_665 . ?
O2 Tb1 Cr1 114.68(8) 2_665 . ?
O3 Tb1 Cr1 34.98(8) . . ?
O5 Tb1 Cr1 66.61(9) . . ?
O7 Tb1 Cr1 137.17(10) 2_665 . ?
O9 Tb1 Cr1 143.71(10) . . ?
O8 Tb1 Cr1 111.74(9) . . ?
O10 Tb1 Cr1 36.05(7) . . ?
O10 Tb1 Cr1 74.98(7) 2_665 . ?
C17 Tb1 Cr1 132.08(11) . . ?
O2 Tb1 Cr1 34.38(8) 2_665 2_665 ?
O3 Tb1 Cr1 115.20(9) . 2_665 ?
O5 Tb1 Cr1 136.63(10) . 2_665 ?
O7 Tb1 Cr1 66.82(9) 2_665 2_665 ?
O9 Tb1 Cr1 107.45(9) . 2_665 ?
O8 Tb1 Cr1 141.91(9) . 2_665 ?
O10 Tb1 Cr1 74.83(7) . 2_665 ?
O10 Tb1 Cr1 35.81(7) 2_665 2_665 ?
C17 Tb1 Cr1 126.69(11) . 2_665 ?
Cr1 Tb1 Cr1 101.194(16) . 2_665 ?
C1 O1 H1O 107(9) . . ?

_refine_diff_density_max         3.002
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.138


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

data_6
_database_code_depnum_ccdc_archive 'CCDC 2306602'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Airea
Argentina
;
_audit_update_record             
;
2023-11-08 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H86 Cr2 Er2 N2 O20'
_chemical_formula_weight         1401.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.1602(5)
_cell_length_b                   11.2588(5)
_cell_length_c                   12.2291(5)
_cell_angle_alpha                106.575(4)
_cell_angle_beta                 91.167(4)
_cell_angle_gamma                93.723(4)
_cell_volume                     1468.44(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4962
_cell_measurement_theta_min      3.8650
_cell_measurement_theta_max      27.7130
_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    3.256
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.93358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            11491
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.662
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6301
_reflns_number_gt                5405
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0381P)²+2.6038P] 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         6301
_refine_ls_number_parameters     328
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2009(7) 0.7309(8) 1.0406(6) 0.064(2) Uani 1 1 d . . . . .
H1A H -0.1743 0.8044 1.1020 0.076 Uiso 1 1 calc R U . . .
H1B H -0.2802 0.7430 1.0136 0.076 Uiso 1 1 calc R U . . .
C2 C -0.1152(7) 0.7165(8) 0.9440(6) 0.066(2) Uani 1 1 d . . . . .
H2A H -0.1120 0.7925 0.9214 0.079 Uiso 1 1 calc R U . . .
H2B H -0.0356 0.7094 0.9738 0.079 Uiso 1 1 calc R U . . .
C3 C -0.2647(6) 0.6103(9) 0.7962(5) 0.067(2) Uani 1 1 d . . . . .
H3A H -0.3164 0.5590 0.8301 0.081 Uiso 1 1 calc R U . . .
H3B H -0.2899 0.6943 0.8222 0.081 Uiso 1 1 calc R U . . .
C4 C -0.2841(6) 0.5669(10) 0.6755(6) 0.075(3) Uani 1 1 d . . . . .
H4A H -0.3189 0.4819 0.6555 0.090 Uiso 1 1 calc R U . . .
H4B H -0.3426 0.6166 0.6531 0.090 Uiso 1 1 calc R U . . .
C5 C -0.1125(9) 0.4924(8) 0.8585(7) 0.084(3) Uani 1 1 d . U . . .
H5A H -0.0739 0.5107 0.9339 0.100 Uiso 1 1 calc R U . . .
H5B H -0.1878 0.4447 0.8597 0.100 Uiso 1 1 calc R U . . .
C6 C -0.0420(11) 0.4187(8) 0.7835(8) 0.102(4) Uani 1 1 d . U . . .
H6A H -0.0868 0.3389 0.7524 0.122 Uiso 1 1 calc R U . . .
H6B H 0.0269 0.4046 0.8266 0.122 Uiso 1 1 calc R U . . .
C7 C -0.1034(5) 0.8508(5) 0.6494(5) 0.0324(12) Uani 1 1 d . . . . .
C8 C -0.1343(8) 0.9849(6) 0.6922(6) 0.0630(19) Uani 1 1 d . U . . .
C9 C -0.2646(11) 0.9741(10) 0.7403(11) 0.127(4) Uani 1 1 d . U . . .
H9A H -0.2611 0.9353 0.8006 0.191 Uiso 1 1 calc R U . . .
H9B H -0.2926 1.0556 0.7693 0.191 Uiso 1 1 calc R U . . .
H9C H -0.3188 0.9250 0.6800 0.191 Uiso 1 1 calc R U . . .
C10 C -0.1507(12) 1.0445(8) 0.6024(9) 0.109(4) Uani 1 1 d . U . . .
H10A H -0.1969 0.9883 0.5394 0.164 Uiso 1 1 calc R U . . .
H10B H -0.1924 1.1183 0.6314 0.164 Uiso 1 1 calc R U . . .
H10C H -0.0736 1.0661 0.5771 0.164 Uiso 1 1 calc R U . . .
C11 C -0.0666(13) 1.0529(9) 0.7969(10) 0.140(4) Uani 1 1 d . U . . .
H11A H -0.0637 1.0016 0.8474 0.210 Uiso 1 1 calc R U . . .
H11B H 0.0137 1.0748 0.7789 0.210 Uiso 1 1 calc R U . . .
H11C H -0.1051 1.1270 0.8333 0.210 Uiso 1 1 calc R U . . .
C12 C 0.2192(5) 0.6626(5) 0.7784(5) 0.0350(13) Uani 1 1 d . . . . .
C13 C 0.3196(6) 0.7429(7) 0.8579(6) 0.0596(17) Uani 1 1 d D U . . .
C14A C 0.3272(18) 0.7003(18) 0.9637(14) 0.105(4) Uani 0.5 1 d D U P A 1
H14A H 0.3898 0.7497 1.0148 0.158 Uiso 0.5 1 calc R U P A 1
H14B H 0.2519 0.7096 1.0006 0.158 Uiso 0.5 1 calc R U P A 1
H14C H 0.3447 0.6146 0.9431 0.158 Uiso 0.5 1 calc R U P A 1
C15A C 0.2928(15) 0.8805(14) 0.8884(15) 0.083(3) Uani 0.5 1 d D U P A 1
H15A H 0.2883 0.9060 0.8200 0.124 Uiso 0.5 1 calc R U P A 1
H15B H 0.2176 0.8914 0.9255 0.124 Uiso 0.5 1 calc R U P A 1
H15C H 0.3558 0.9301 0.9389 0.124 Uiso 0.5 1 calc R U P A 1
C16A C 0.4394(14) 0.7260(17) 0.7974(14) 0.096(4) Uani 0.5 1 d D U P A 1
H16A H 0.4344 0.7532 0.7299 0.145 Uiso 0.5 1 calc R U P A 1
H16B H 0.5030 0.7744 0.8479 0.145 Uiso 0.5 1 calc R U P A 1
H16C H 0.4556 0.6399 0.7766 0.145 Uiso 0.5 1 calc R U P A 1
C14B C 0.2796(15) 0.8133(16) 0.9699(13) 0.096(4) Uani 0.5 1 d D U P A 2
H14D H 0.2391 0.7573 1.0057 0.145 Uiso 0.5 1 calc R U P A 2
H14E H 0.3480 0.8559 1.0170 0.145 Uiso 0.5 1 calc R U P A 2
H14F H 0.2256 0.8729 0.9602 0.145 Uiso 0.5 1 calc R U P A 2
C15B C 0.3818(17) 0.8314(16) 0.8047(15) 0.105(4) Uani 0.5 1 d D U P A 2
H15D H 0.4086 0.7869 0.7312 0.158 Uiso 0.5 1 calc R U P A 2
H15E H 0.3273 0.8909 0.7958 0.158 Uiso 0.5 1 calc R U P A 2
H15F H 0.4497 0.8739 0.8526 0.158 Uiso 0.5 1 calc R U P A 2
C16B C 0.4150(14) 0.6606(15) 0.8806(14) 0.083(3) Uani 0.5 1 d D U P A 2
H16D H 0.4439 0.6126 0.8093 0.124 Uiso 0.5 1 calc R U P A 2
H16E H 0.4806 0.7118 0.9259 0.124 Uiso 0.5 1 calc R U P A 2
H16F H 0.3805 0.6057 0.9208 0.124 Uiso 0.5 1 calc R U P A 2
C17 C 0.3231(5) 0.2998(5) 0.6280(5) 0.0351(13) Uani 1 1 d . . . . .
C18 C 0.4271(5) 0.2346(6) 0.6635(5) 0.0405(14) Uani 1 1 d . . . . .
C19 C 0.3813(8) 0.1157(8) 0.6872(9) 0.086(3) Uani 1 1 d . . . . .
H19A H 0.3410 0.0611 0.6197 0.128 Uiso 1 1 calc R U . . .
H19B H 0.4477 0.0762 0.7092 0.128 Uiso 1 1 calc R U . . .
H19C H 0.3261 0.1342 0.7479 0.128 Uiso 1 1 calc R U . . .
C20 C 0.4907(7) 0.3224(9) 0.7674(7) 0.078(3) Uani 1 1 d . . . . .
H20A H 0.5190 0.3972 0.7503 0.116 Uiso 1 1 calc R U . . .
H20B H 0.4361 0.3421 0.8286 0.116 Uiso 1 1 calc R U . . .
H20C H 0.5577 0.2841 0.7898 0.116 Uiso 1 1 calc R U . . .
C21 C 0.5181(7) 0.2063(10) 0.5661(7) 0.089(3) Uani 1 1 d . . . . .
H21A H 0.4794 0.1502 0.4985 0.133 Uiso 1 1 calc R U . . .
H21B H 0.5454 0.2823 0.5505 0.133 Uiso 1 1 calc R U . . .
H21C H 0.5855 0.1691 0.5893 0.133 Uiso 1 1 calc R U . . .
C22 C 0.1346(5) 0.7054(5) 0.5453(5) 0.0411(14) Uani 1 1 d . . . . .
H22A H 0.1646 0.6795 0.4698 0.062 Uiso 1 1 calc R U . . .
H22B H 0.0957 0.7811 0.5552 0.062 Uiso 1 1 calc R U . . .
H22C H 0.2001 0.7189 0.6006 0.062 Uiso 1 1 calc R U . . .
N1 N -0.1411(4) 0.6111(4) 0.8400(4) 0.0333(10) Uani 1 1 d . . . . .
O2 O -0.1825(3) 0.5704(3) 0.6129(3) 0.0283(8) Uani 1 1 d . . . . .
O3 O 0.0005(3) 0.4555(3) 0.6938(3) 0.0299(8) Uani 1 1 d . U . . .
O4 O -0.0694(4) 0.8017(3) 0.7252(3) 0.0347(9) Uani 1 1 d . . . . .
O5 O -0.1114(4) 0.7966(3) 0.5454(3) 0.0382(9) Uani 1 1 d . . . . .
O6 O 0.1135(3) 0.6931(4) 0.8014(3) 0.0353(9) Uani 1 1 d . . . . .
O7 O 0.2470(3) 0.5730(4) 0.6985(3) 0.0386(9) Uani 1 1 d . . . . .
O8 O 0.2281(4) 0.3065(4) 0.6829(3) 0.0391(10) Uani 1 1 d . . . . .
O9 O 0.3348(4) 0.3482(4) 0.5486(3) 0.0402(10) Uani 1 1 d . . . . .
O10 O 0.0492(3) 0.6099(3) 0.5608(3) 0.0269(8) Uani 1 1 d . . . . .
Cr1 Cr -0.03342(7) 0.62646(7) 0.70403(7) 0.02524(18) Uani 1 1 d . . . . .
Er1 Er 0.13794(2) 0.41410(2) 0.55987(2) 0.02654(9) Uani 1 1 d . . . . .
O1 O -0.2079(9) 0.6315(8) 1.0816(5) 0.121(3) Uani 1 1 d D . . . .
H1O H -0.215(12) 0.632(13) 1.159(4) 0.182 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.350(10) . ?
C1 C2 1.514(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.479(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.423(9) . ?
C3 N1 1.468(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.386(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.353(9) . ?
C5 N1 1.471(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O3 1.362(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O5 1.243(6) . ?
C7 O4 1.270(6) . ?
C7 C8 1.515(8) . ?
C8 C10 1.455(11) . ?
C8 C11 1.457(13) . ?
C8 C9 1.590(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O7 1.249(6) . ?
C12 O6 1.265(6) . ?
C12 C13 1.529(9) . ?
C13 C14B 1.468(14) . ?
C13 C15B 1.482(16) . ?
C13 C14A 1.505(16) . ?
C13 C16B 1.527(14) . ?
C13 C16A 1.538(14) . ?
C13 C15A 1.538(15) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17 O9 1.246(7) . ?
C17 O8 1.262(6) . ?
C17 C18 1.532(7) . ?
C17 Er1 2.740(5) . ?
C18 C20 1.500(11) . ?
C18 C19 1.509(10) . ?
C18 C21 1.558(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O10 1.446(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 Cr1 2.112(4) . ?
O2 Cr1 1.949(4) . ?
O2 Er1 2.232(3) 2_566 ?
O3 Cr1 1.956(4) . ?
O3 Er1 2.239(3) . ?
O4 Cr1 1.984(4) . ?
O5 Er1 2.350(4) 2_566 ?
O6 Cr1 1.980(4) . ?
O7 Er1 2.336(4) . ?
O8 Er1 2.425(4) . ?
O9 Er1 2.358(4) . ?
O10 Cr1 1.963(3) . ?
O10 Er1 2.472(3) . ?
O10 Er1 2.487(4) 2_566 ?
Cr1 Er1 3.2875(8) . ?
Cr1 Er1 3.3048(9) 2_566 ?
Er1 O2 2.232(3) 2_566 ?
Er1 O5 2.350(4) 2_566 ?
Er1 O10 2.487(4) 2_566 ?
Er1 Cr1 3.3048(9) 2_566 ?
O1 H1O 0.95(2) . ?

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 C1 C2 112.5(7) . . ?
O1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C1 117.9(6) . . ?
N1 C2 H2A 107.8 . . ?
C1 C2 H2A 107.8 . . ?
N1 C2 H2B 107.8 . . ?
C1 C2 H2B 107.8 . . ?
H2A C2 H2B 107.2 . . ?
C4 C3 N1 116.4(5) . . ?
C4 C3 H3A 108.2 . . ?
N1 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
N1 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
O2 C4 C3 115.3(6) . . ?
O2 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
O2 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 N1 118.4(5) . . ?
C6 C5 H5A 107.7 . . ?
N1 C5 H5A 107.7 . . ?
C6 C5 H5B 107.7 . . ?
N1 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
C5 C6 O3 119.7(6) . . ?
C5 C6 H6A 107.4 . . ?
O3 C6 H6A 107.4 . . ?
C5 C6 H6B 107.4 . . ?
O3 C6 H6B 107.4 . . ?
H6A C6 H6B 106.9 . . ?
O5 C7 O4 124.3(5) . . ?
O5 C7 C8 119.6(5) . . ?
O4 C7 C8 116.0(5) . . ?
C10 C8 C11 119.3(9) . . ?
C10 C8 C7 114.1(6) . . ?
C11 C8 C7 112.4(7) . . ?
C10 C8 C9 104.5(8) . . ?
C11 C8 C9 100.4(9) . . ?
C7 C8 C9 103.2(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C12 O6 125.6(5) . . ?
O7 C12 C13 118.5(5) . . ?
O6 C12 C13 115.9(5) . . ?
C14B C13 C15B 108.3(9) . . ?
C14B C13 C16B 106.6(9) . . ?
C15B C13 C16B 106.2(9) . . ?
C14B C13 C12 114.2(9) . . ?
C15B C13 C12 111.3(10) . . ?
C14A C13 C12 108.2(10) . . ?
C16B C13 C12 109.7(8) . . ?
C14A C13 C16A 109.6(9) . . ?
C12 C13 C16A 109.3(8) . . ?
C14A C13 C15A 110.7(9) . . ?
C12 C13 C15A 110.0(8) . . ?
C16A C13 C15A 109.1(9) . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13 C16A H16A 109.5 . . ?
C13 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13 C16B H16D 109.5 . . ?
C13 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O9 C17 O8 121.3(5) . . ?
O9 C17 C18 120.0(5) . . ?
O8 C17 C18 118.6(5) . . ?
O9 C17 Er1 59.2(3) . . ?
O8 C17 Er1 62.2(3) . . ?
C18 C17 Er1 178.9(4) . . ?
C20 C18 C19 111.0(7) . . ?
C20 C18 C17 108.2(5) . . ?
C19 C18 C17 110.7(6) . . ?
C20 C18 C21 107.8(6) . . ?
C19 C18 C21 110.1(7) . . ?
C17 C18 C21 109.0(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10 C22 H22A 109.5 . . ?
O10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 N1 C5 113.6(7) . . ?
C3 N1 C2 110.5(5) . . ?
C5 N1 C2 111.8(6) . . ?
C3 N1 Cr1 104.2(3) . . ?
C5 N1 Cr1 104.2(3) . . ?
C2 N1 Cr1 112.2(4) . . ?
C4 O2 Cr1 114.8(4) . . ?
C4 O2 Er1 137.9(4) . 2_566 ?
Cr1 O2 Er1 104.26(15) . 2_566 ?
C6 O3 Cr1 112.3(4) . . ?
C6 O3 Er1 142.0(4) . . ?
Cr1 O3 Er1 102.99(15) . . ?
C7 O4 Cr1 127.7(3) . . ?
C7 O5 Er1 133.0(4) . 2_566 ?
C12 O6 Cr1 126.2(3) . . ?
C12 O7 Er1 134.4(4) . . ?
C17 O8 Er1 90.3(3) . . ?
C17 O9 Er1 93.9(3) . . ?
C22 O10 Cr1 122.4(3) . . ?
C22 O10 Er1 114.3(3) . . ?
Cr1 O10 Er1 94.97(13) . . ?
C22 O10 Er1 112.6(3) . 2_566 ?
Cr1 O10 Er1 95.18(13) . 2_566 ?
Er1 O10 Er1 115.40(14) . 2_566 ?
O2 Cr1 O3 91.48(16) . . ?
O2 Cr1 O10 87.89(15) . . ?
O3 Cr1 O10 88.61(14) . . ?
O2 Cr1 O6 176.43(15) . . ?
O3 Cr1 O6 91.66(16) . . ?
O10 Cr1 O6 93.90(15) . . ?
O2 Cr1 O4 89.90(16) . . ?
O3 Cr1 O4 176.27(15) . . ?
O10 Cr1 O4 94.90(15) . . ?
O6 Cr1 O4 86.86(17) . . ?
O2 Cr1 N1 83.58(17) . . ?
O3 Cr1 N1 84.21(16) . . ?
O10 Cr1 N1 168.68(18) . . ?
O6 Cr1 N1 95.04(17) . . ?
O4 Cr1 N1 92.50(17) . . ?
O2 Cr1 Er1 98.83(10) . . ?
O3 Cr1 Er1 41.58(10) . . ?
O10 Cr1 Er1 48.52(10) . . ?
O6 Cr1 Er1 84.66(11) . . ?
O4 Cr1 Er1 141.49(11) . . ?
N1 Cr1 Er1 125.61(13) . . ?
O2 Cr1 Er1 40.89(10) . 2_566 ?
O3 Cr1 Er1 99.44(11) . 2_566 ?
O10 Cr1 Er1 48.54(11) . 2_566 ?
O6 Cr1 Er1 139.97(12) . 2_566 ?
O4 Cr1 Er1 83.86(11) . 2_566 ?
N1 Cr1 Er1 124.15(14) . 2_566 ?
Er1 Cr1 Er1 78.967(18) . 2_566 ?
O2 Er1 O3 143.62(13) 2_566 . ?
O2 Er1 O7 109.11(14) 2_566 . ?
O3 Er1 O7 80.82(13) . . ?
O2 Er1 O5 80.42(13) 2_566 2_566 ?
O3 Er1 O5 109.27(14) . 2_566 ?
O7 Er1 O5 149.22(14) . 2_566 ?
O2 Er1 O9 80.05(13) 2_566 . ?
O3 Er1 O9 135.93(13) . . ?
O7 Er1 O9 76.62(14) . . ?
O5 Er1 O9 76.42(15) 2_566 . ?
O2 Er1 O8 132.23(12) 2_566 . ?
O3 Er1 O8 83.81(12) . . ?
O7 Er1 O8 76.38(14) . . ?
O5 Er1 O8 75.98(14) 2_566 . ?
O9 Er1 O8 54.39(13) . . ?
O2 Er1 O10 78.58(11) 2_566 . ?
O3 Er1 O10 70.85(12) . . ?
O7 Er1 O10 73.31(13) . . ?
O5 Er1 O10 137.31(13) 2_566 . ?
O9 Er1 O10 134.55(13) . . ?
O8 Er1 O10 142.95(12) . . ?
O2 Er1 O10 70.00(12) 2_566 2_566 ?
O3 Er1 O10 79.20(12) . 2_566 ?
O7 Er1 O10 137.32(12) . 2_566 ?
O5 Er1 O10 73.39(13) 2_566 2_566 ?
O9 Er1 O10 140.25(12) . 2_566 ?
O8 Er1 O10 137.41(13) . 2_566 ?
O10 Er1 O10 64.60(14) . 2_566 ?
O2 Er1 C17 105.88(15) 2_566 . ?
O3 Er1 C17 110.50(15) . . ?
O7 Er1 C17 75.59(16) . . ?
O5 Er1 C17 73.64(16) 2_566 . ?
O9 Er1 C17 26.99(15) . . ?
O8 Er1 C17 27.42(14) . . ?
O10 Er1 C17 148.20(15) . . ?
O10 Er1 C17 146.99(15) 2_566 . ?
O2 Er1 Cr1 114.66(9) 2_566 . ?
O3 Er1 Cr1 35.43(9) . . ?
O7 Er1 Cr1 67.52(9) . . ?
O5 Er1 Cr1 136.37(10) 2_566 . ?
O9 Er1 Cr1 143.94(11) . . ?
O8 Er1 Cr1 111.09(9) . . ?
O10 Er1 Cr1 36.51(7) . . ?
O10 Er1 Cr1 74.42(7) 2_566 . ?
C17 Er1 Cr1 131.80(11) . . ?
O2 Er1 Cr1 34.85(9) 2_566 2_566 ?
O3 Er1 Cr1 115.10(10) . 2_566 ?
O7 Er1 Cr1 135.95(10) . 2_566 ?
O5 Er1 Cr1 67.34(10) 2_566 2_566 ?
O9 Er1 Cr1 107.41(10) . 2_566 ?
O8 Er1 Cr1 142.48(10) . 2_566 ?
O10 Er1 Cr1 74.26(8) . 2_566 ?
O10 Er1 Cr1 36.27(7) 2_566 2_566 ?
C17 Er1 Cr1 127.14(11) . 2_566 ?
Cr1 Er1 Cr1 101.034(18) . 2_566 ?
C1 O1 H1O 127(8) . . ?

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
O1 C1 C2 N1 60.2(11) . . . . ?
N1 C3 C4 O2 -20.8(12) . . . . ?
N1 C5 C6 O3 0.1(17) . . . . ?
O5 C7 C8 C10 -10.4(11) . . . . ?
O4 C7 C8 C10 169.0(8) . . . . ?
O5 C7 C8 C11 -150.4(9) . . . . ?
O4 C7 C8 C11 29.1(11) . . . . ?
O5 C7 C8 C9 102.3(8) . . . . ?
O4 C7 C8 C9 -78.2(8) . . . . ?
O7 C12 C13 C14B -158.3(9) . . . . ?
O6 C12 C13 C14B 20.8(11) . . . . ?
O7 C12 C13 C15B 78.6(10) . . . . ?
O6 C12 C13 C15B -102.3(9) . . . . ?
O7 C12 C13 C14A -98.3(10) . . . . ?
O6 C12 C13 C14A 80.8(10) . . . . ?
O7 C12 C13 C16B -38.7(10) . . . . ?
O6 C12 C13 C16B 140.4(9) . . . . ?
O7 C12 C13 C16A 20.9(11) . . . . ?
O6 C12 C13 C16A -160.0(9) . . . . ?
O7 C12 C13 C15A 140.7(9) . . . . ?
O6 C12 C13 C15A -40.2(10) . . . . ?
O9 C17 C18 C20 99.6(7) . . . . ?
O8 C17 C18 C20 -78.2(7) . . . . ?
O9 C17 C18 C19 -138.6(7) . . . . ?
O8 C17 C18 C19 43.7(8) . . . . ?
O9 C17 C18 C21 -17.4(9) . . . . ?
O8 C17 C18 C21 164.9(6) . . . . ?
C4 C3 N1 C5 -86.9(9) . . . . ?
C4 C3 N1 C2 146.6(8) . . . . ?
C4 C3 N1 Cr1 25.9(9) . . . . ?
C6 C5 N1 C3 105.5(11) . . . . ?
C6 C5 N1 C2 -128.6(10) . . . . ?
C6 C5 N1 Cr1 -7.2(12) . . . . ?
C1 C2 N1 C3 52.8(9) . . . . ?
C1 C2 N1 C5 -74.7(9) . . . . ?
C1 C2 N1 Cr1 168.6(6) . . . . ?
C3 C4 O2 Cr1 2.9(10) . . . . ?
C3 C4 O2 Er1 -153.3(6) . . . 2_566 ?
C5 C6 O3 Cr1 8.1(14) . . . . ?
C5 C6 O3 Er1 164.9(7) . . . . ?
O5 C7 O4 Cr1 -5.5(8) . . . . ?
C8 C7 O4 Cr1 175.0(5) . . . . ?
O4 C7 O5 Er1 24.3(9) . . . 2_566 ?
C8 C7 O5 Er1 -156.3(5) . . . 2_566 ?
O7 C12 O6 Cr1 -10.8(9) . . . . ?
C13 C12 O6 Cr1 170.1(5) . . . . ?
O6 C12 O7 Er1 -3.4(10) . . . . ?
C13 C12 O7 Er1 175.6(4) . . . . ?
O9 C17 O8 Er1 3.2(6) . . . . ?
C18 C17 O8 Er1 -179.1(5) . . . . ?
O8 C17 O9 Er1 -3.3(6) . . . . ?
C18 C17 O9 Er1 179.1(5) . . . . ?

_refine_diff_density_max         1.089
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.137


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

data_7
_database_code_depnum_ccdc_archive 'CCDC 2306603'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Airea
Argentina
;
_audit_update_record             
;
2023-11-08 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H86 Cr2 N2 O20 Tm2'
_chemical_formula_weight         1405.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.1582(4)
_cell_length_b                   11.2288(4)
_cell_length_c                   12.2148(4)
_cell_angle_alpha                106.728(3)
_cell_angle_beta                 91.108(3)
_cell_angle_gamma                93.631(3)
_cell_volume                     1461.59(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    11119
_cell_measurement_theta_min      3.7900
_cell_measurement_theta_max      28.6160
_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             710
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    3.435
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.54097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            24730
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.693
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6348
_reflns_number_gt                5798
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0518P)²+5.0765P] 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         6348
_refine_ls_number_parameters     328
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2983(7) 0.7302(8) 1.0406(5) 0.0615(19) Uani 1 1 d . . . . .
H1A H 0.3250 0.8031 1.1030 0.074 Uiso 1 1 calc R U . . .
H1B H 0.2198 0.7440 1.0131 0.074 Uiso 1 1 calc R U . . .
C2 C 0.3853(7) 0.7158(8) 0.9449(5) 0.065(2) Uani 1 1 d . . . . .
H2A H 0.3899 0.7925 0.9232 0.078 Uiso 1 1 calc R U . . .
H2B H 0.4643 0.7072 0.9751 0.078 Uiso 1 1 calc R U . . .
C3 C 0.2353(5) 0.6119(9) 0.7954(5) 0.065(2) Uani 1 1 d . . . . .
H3A H 0.1822 0.5628 0.8303 0.078 Uiso 1 1 calc R U . . .
H3B H 0.2118 0.6970 0.8200 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2167(6) 0.5659(10) 0.6746(6) 0.070(3) Uani 1 1 d . . . . .
H4A H 0.1842 0.4799 0.6556 0.084 Uiso 1 1 calc R U . . .
H4B H 0.1568 0.6134 0.6510 0.084 Uiso 1 1 calc R U . . .
C5 C 0.3847(9) 0.4909(8) 0.8574(7) 0.080(3) Uani 1 1 d . U . . .
H5A H 0.4179 0.5073 0.9347 0.097 Uiso 1 1 calc R U . . .
H5B H 0.3090 0.4418 0.8525 0.097 Uiso 1 1 calc R U . . .
C6 C 0.4613(11) 0.4197(8) 0.7844(8) 0.097(4) Uani 1 1 d . U . . .
H6A H 0.5312 0.4120 0.8296 0.116 Uiso 1 1 calc R U . . .
H6B H 0.4217 0.3368 0.7544 0.116 Uiso 1 1 calc R U . . .
C7 C 0.7197(5) 0.6627(5) 0.7779(4) 0.0332(11) Uani 1 1 d . . . . .
C8 C 0.8203(9) 0.7425(11) 0.8564(10) 0.1020(19) Uani 1 1 d . U . . .
C9 C 0.8237(10) 0.7120(11) 0.9622(10) 0.107(2) Uani 1 1 d . U . . .
H9A H 0.7451 0.7162 0.9929 0.160 Uiso 1 1 calc R U . . .
H9B H 0.8493 0.6292 0.9493 0.160 Uiso 1 1 calc R U . . .
H9C H 0.8792 0.7702 1.0154 0.160 Uiso 1 1 calc R U . . .
C10 C 0.7894(9) 0.8821(11) 0.8938(10) 0.105(2) Uani 1 1 d . U . . .
H10A H 0.7849 0.9119 0.8278 0.157 Uiso 1 1 calc R U . . .
H10B H 0.7134 0.8889 0.9299 0.157 Uiso 1 1 calc R U . . .
H10C H 0.8508 0.9312 0.9467 0.157 Uiso 1 1 calc R U . . .
C11 C 0.9331(9) 0.7413(11) 0.7955(10) 0.107(2) Uani 1 1 d . U . . .
H11A H 0.9188 0.7632 0.7263 0.160 Uiso 1 1 calc R U . . .
H11B H 0.9921 0.8004 0.8434 0.160 Uiso 1 1 calc R U . . .
H11C H 0.9621 0.6594 0.7773 0.160 Uiso 1 1 calc R U . . .
C12 C 0.3949(5) 0.8501(5) 0.6495(4) 0.0319(10) Uani 1 1 d . . . . .
C13 C 0.3626(7) 0.9849(6) 0.6935(6) 0.0606(17) Uani 1 1 d D U . . .
C14A C 0.2394(14) 0.9747(17) 0.7422(15) 0.094(3) Uani 0.5 1 d D U P A 1
H14A H 0.2447 0.9358 0.8024 0.141 Uiso 0.5 1 calc R U P A 1
H14B H 0.2116 1.0565 0.7722 0.141 Uiso 0.5 1 calc R U P A 1
H14C H 0.1841 0.9255 0.6828 0.141 Uiso 0.5 1 calc R U P A 1
C15A C 0.3569(17) 1.0461(13) 0.5983(12) 0.082(3) Uani 0.5 1 d D U P A 1
H15A H 0.2975 1.0007 0.5410 0.123 Uiso 0.5 1 calc R U P A 1
H15B H 0.3355 1.1305 0.6288 0.123 Uiso 0.5 1 calc R U P A 1
H15C H 0.4339 1.0459 0.5646 0.123 Uiso 0.5 1 calc R U P A 1
C16A C 0.4571(16) 1.0588(16) 0.7823(14) 0.104(4) Uani 0.5 1 d D U P A 1
H16A H 0.4622 1.0215 0.8436 0.156 Uiso 0.5 1 calc R U P A 1
H16B H 0.5335 1.0585 0.7476 0.156 Uiso 0.5 1 calc R U P A 1
H16C H 0.4352 1.1431 0.8119 0.156 Uiso 0.5 1 calc R U P A 1
C14B C 0.2516(15) 1.0100(17) 0.6394(16) 0.104(4) Uani 0.5 1 d D U P A 2
H14D H 0.2556 0.9794 0.5577 0.156 Uiso 0.5 1 calc R U P A 2
H14E H 0.1837 0.9687 0.6639 0.156 Uiso 0.5 1 calc R U P A 2
H14F H 0.2431 1.0982 0.6613 0.156 Uiso 0.5 1 calc R U P A 2
C15B C 0.4677(15) 1.0574(16) 0.6643(15) 0.094(3) Uani 0.5 1 d D U P A 2
H15D H 0.4822 1.0252 0.5843 0.141 Uiso 0.5 1 calc R U P A 2
H15E H 0.4511 1.1435 0.6812 0.141 Uiso 0.5 1 calc R U P A 2
H15F H 0.5375 1.0501 0.7085 0.141 Uiso 0.5 1 calc R U P A 2
C16B C 0.3431(16) 1.0355(13) 0.8144(11) 0.082(3) Uani 0.5 1 d D U P A 2
H16D H 0.4115 1.0236 0.8579 0.123 Uiso 0.5 1 calc R U P A 2
H16E H 0.3320 1.1230 0.8314 0.123 Uiso 0.5 1 calc R U P A 2
H16F H 0.2727 0.9935 0.8340 0.123 Uiso 0.5 1 calc R U P A 2
C17 C 0.1758(5) 0.7000(5) 0.3726(4) 0.0325(11) Uani 1 1 d . . . . .
C18 C 0.0730(5) 0.7636(6) 0.3373(5) 0.0411(13) Uani 1 1 d . . . . .
C19 C -0.0160(7) 0.7946(10) 0.4364(7) 0.080(3) Uani 1 1 d . . . . .
H19A H 0.0243 0.8505 0.5035 0.120 Uiso 1 1 calc R U . . .
H19B H -0.0830 0.8333 0.4142 0.120 Uiso 1 1 calc R U . . .
H19C H -0.0443 0.7192 0.4526 0.120 Uiso 1 1 calc R U . . .
C20 C 0.0091(7) 0.6762(9) 0.2328(7) 0.077(2) Uani 1 1 d . . . . .
H20A H -0.0566 0.7160 0.2098 0.115 Uiso 1 1 calc R U . . .
H20B H 0.0641 0.6547 0.1719 0.115 Uiso 1 1 calc R U . . .
H20C H -0.0212 0.6019 0.2501 0.115 Uiso 1 1 calc R U . . .
C21 C 0.1172(8) 0.8832(8) 0.3110(9) 0.081(3) Uani 1 1 d . . . . .
H21A H 0.1581 0.9392 0.3777 0.121 Uiso 1 1 calc R U . . .
H21B H 0.1714 0.8640 0.2493 0.121 Uiso 1 1 calc R U . . .
H21C H 0.0498 0.9219 0.2895 0.121 Uiso 1 1 calc R U . . .
C22 C 0.6344(5) 0.7048(5) 0.5448(5) 0.0353(11) Uani 1 1 d . . . . .
H22A H 0.6643 0.6788 0.4690 0.053 Uiso 1 1 calc R U . . .
H22B H 0.5958 0.7811 0.5551 0.053 Uiso 1 1 calc R U . . .
H22C H 0.7000 0.7179 0.6000 0.053 Uiso 1 1 calc R U . . .
N1 N 0.3588(4) 0.6107(4) 0.8397(3) 0.0319(9) Uani 1 1 d . . . . .
O2 O 0.3177(3) 0.5708(3) 0.6127(3) 0.0270(7) Uani 1 1 d . . . . .
O3 O 0.5018(3) 0.4562(3) 0.6934(3) 0.0283(7) Uani 1 1 d . U . . .
O4 O 0.6134(3) 0.6938(3) 0.8023(3) 0.0339(8) Uani 1 1 d . . . . .
O5 O 0.7462(3) 0.5735(4) 0.6982(3) 0.0376(8) Uani 1 1 d . . . . .
O6 O 0.4303(3) 0.8020(3) 0.7256(3) 0.0336(8) Uani 1 1 d . . . . .
O7 O 0.3871(4) 0.7960(3) 0.5446(3) 0.0369(8) Uani 1 1 d . . . . .
O8 O 0.1664(3) 0.6511(4) 0.4521(3) 0.0383(8) Uani 1 1 d . . . . .
O9 O 0.2723(3) 0.6919(4) 0.3170(3) 0.0376(8) Uani 1 1 d . . . . .
O10 O 0.5491(3) 0.6098(3) 0.5601(3) 0.0252(7) Uani 1 1 d . . . . .
Cr1 Cr 0.46676(6) 0.62704(7) 0.70391(6) 0.02326(16) Uani 1 1 d . . . . .
Tm1 Tm 0.36199(2) 0.58547(2) 0.44020(2) 0.02477(8) Uani 1 1 d . . . . .
O1 O 0.2884(8) 0.6294(8) 1.0805(5) 0.110(3) Uani 1 1 d D . . . .
H1O1 H 0.288(13) 0.666(12) 1.161(3) 0.165 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.355(11) . ?
C1 C2 1.514(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.483(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.422(9) . ?
C3 N1 1.473(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.377(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.368(10) . ?
C5 N1 1.467(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O3 1.366(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O5 1.235(6) . ?
C7 O4 1.274(6) . ?
C7 C8 1.523(10) . ?
C8 C9 1.429(16) . ?
C8 C11 1.474(15) . ?
C8 C10 1.565(16) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O7 1.249(6) . ?
C12 O6 1.271(6) . ?
C12 C13 1.522(8) . ?
C13 C16B 1.447(12) . ?
C13 C14B 1.473(14) . ?
C13 C15B 1.493(14) . ?
C13 C15A 1.515(12) . ?
C13 C16A 1.518(14) . ?
C13 C14A 1.519(14) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17 O8 1.248(6) . ?
C17 O9 1.278(6) . ?
C17 C18 1.508(7) . ?
C17 Tm1 2.744(5) . ?
C18 C20 1.502(10) . ?
C18 C21 1.523(10) . ?
C18 C19 1.556(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O10 1.440(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 Cr1 2.112(4) . ?
O2 Cr1 1.948(3) . ?
O2 Tm1 2.222(3) . ?
O3 Cr1 1.950(3) . ?
O3 Tm1 2.222(3) 2_666 ?
O4 Cr1 1.984(4) . ?
O5 Tm1 2.327(4) 2_666 ?
O6 Cr1 1.976(4) . ?
O7 Tm1 2.337(4) . ?
O8 Tm1 2.342(4) . ?
O9 Tm1 2.413(4) . ?
O10 Cr1 1.964(3) . ?
O10 Tm1 2.463(3) 2_666 ?
O10 Tm1 2.481(3) . ?
Cr1 Tm1 3.2762(7) 2_666 ?
Cr1 Tm1 3.2985(7) . ?
Tm1 O3 2.222(3) 2_666 ?
Tm1 O5 2.327(4) 2_666 ?
Tm1 O10 2.463(3) 2_666 ?
Tm1 Cr1 3.2762(7) 2_666 ?
O1 H1O1 0.95(2) . ?

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 C1 C2 112.9(7) . . ?
O1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
O1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C1 117.4(6) . . ?
N1 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
N1 C2 H2B 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C4 C3 N1 115.9(5) . . ?
C4 C3 H3A 108.3 . . ?
N1 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
N1 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
O2 C4 C3 115.2(5) . . ?
O2 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
O2 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 N1 117.4(5) . . ?
C6 C5 H5A 108.0 . . ?
N1 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
N1 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?
O3 C6 C5 119.7(6) . . ?
O3 C6 H6A 107.4 . . ?
C5 C6 H6A 107.4 . . ?
O3 C6 H6B 107.4 . . ?
C5 C6 H6B 107.4 . . ?
H6A C6 H6B 106.9 . . ?
O5 C7 O4 125.5(5) . . ?
O5 C7 C8 118.6(6) . . ?
O4 C7 C8 115.9(6) . . ?
C9 C8 C11 117.7(11) . . ?
C9 C8 C7 109.6(9) . . ?
C11 C8 C7 111.1(8) . . ?
C9 C8 C10 102.9(10) . . ?
C11 C8 C10 105.1(10) . . ?
C7 C8 C10 109.8(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C12 O6 125.1(5) . . ?
O7 C12 C13 119.6(5) . . ?
O6 C12 C13 115.3(5) . . ?
C16B C13 C14B 102.9(9) . . ?
C16B C13 C15B 108.2(9) . . ?
C14B C13 C15B 110.1(9) . . ?
C15A C13 C16A 108.1(9) . . ?
C15A C13 C14A 110.6(8) . . ?
C16A C13 C14A 113.2(8) . . ?
C16B C13 C12 118.4(7) . . ?
C14B C13 C12 113.5(9) . . ?
C15B C13 C12 103.7(8) . . ?
C15A C13 C12 111.7(7) . . ?
C16A C13 C12 109.5(9) . . ?
C14A C13 C12 103.8(8) . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13 C16A H16A 109.5 . . ?
C13 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13 C16B H16D 109.5 . . ?
C13 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O8 C17 O9 119.7(5) . . ?
O8 C17 C18 121.1(5) . . ?
O9 C17 C18 119.1(5) . . ?
O8 C17 Tm1 58.2(3) . . ?
O9 C17 Tm1 61.6(3) . . ?
C18 C17 Tm1 179.2(4) . . ?
C20 C18 C17 109.0(5) . . ?
C20 C18 C21 109.4(6) . . ?
C17 C18 C21 111.4(5) . . ?
C20 C18 C19 109.0(6) . . ?
C17 C18 C19 108.6(5) . . ?
C21 C18 C19 109.4(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10 C22 H22A 109.5 . . ?
O10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 N1 C3 113.2(7) . . ?
C5 N1 C2 111.7(6) . . ?
C3 N1 C2 110.6(6) . . ?
C5 N1 Cr1 105.1(3) . . ?
C3 N1 Cr1 103.8(3) . . ?
C2 N1 Cr1 112.0(4) . . ?
C4 O2 Cr1 115.0(3) . . ?
C4 O2 Tm1 137.9(3) . . ?
Cr1 O2 Tm1 104.35(14) . . ?
C6 O3 Cr1 112.3(4) . . ?
C6 O3 Tm1 141.4(4) . 2_666 ?
Cr1 O3 Tm1 103.28(14) . 2_666 ?
C7 O4 Cr1 125.5(3) . . ?
C7 O5 Tm1 135.0(3) . 2_666 ?
C12 O6 Cr1 127.2(3) . . ?
C12 O7 Tm1 132.4(3) . . ?
C17 O8 Tm1 94.8(3) . . ?
C17 O9 Tm1 90.7(3) . . ?
C22 O10 Cr1 122.3(3) . . ?
C22 O10 Tm1 114.0(3) . 2_666 ?
Cr1 O10 Tm1 94.82(12) . 2_666 ?
C22 O10 Tm1 113.0(3) . . ?
Cr1 O10 Tm1 95.11(12) . . ?
Tm1 O10 Tm1 115.57(12) 2_666 . ?
O2 Cr1 O3 91.78(15) . . ?
O2 Cr1 O10 87.73(14) . . ?
O3 Cr1 O10 88.34(13) . . ?
O2 Cr1 O6 89.84(15) . . ?
O3 Cr1 O6 176.18(14) . . ?
O10 Cr1 O6 95.17(14) . . ?
O2 Cr1 O4 176.35(15) . . ?
O3 Cr1 O4 91.28(15) . . ?
O10 Cr1 O4 94.36(14) . . ?
O6 Cr1 O4 86.99(16) . . ?
O2 Cr1 N1 83.41(15) . . ?
O3 Cr1 N1 84.15(16) . . ?
O10 Cr1 N1 168.19(16) . . ?
O6 Cr1 N1 92.61(16) . . ?
O4 Cr1 N1 94.90(16) . . ?
O2 Cr1 Tm1 98.88(10) . 2_666 ?
O3 Cr1 Tm1 41.31(10) . 2_666 ?
O10 Cr1 Tm1 48.50(9) . 2_666 ?
O6 Cr1 Tm1 141.70(11) . 2_666 ?
O4 Cr1 Tm1 84.74(10) . 2_666 ?
N1 Cr1 Tm1 125.31(12) . 2_666 ?
O2 Cr1 Tm1 40.74(9) . . ?
O3 Cr1 Tm1 99.42(10) . . ?
O10 Cr1 Tm1 48.52(10) . . ?
O6 Cr1 Tm1 84.05(10) . . ?
O4 Cr1 Tm1 140.44(11) . . ?
N1 Cr1 Tm1 123.88(12) . . ?
Tm1 Cr1 Tm1 79.010(16) 2_666 . ?
O3 Tm1 O2 143.73(12) 2_666 . ?
O3 Tm1 O5 80.65(13) 2_666 2_666 ?
O2 Tm1 O5 109.25(13) . 2_666 ?
O3 Tm1 O7 109.43(13) 2_666 . ?
O2 Tm1 O7 80.43(13) . . ?
O5 Tm1 O7 148.92(13) 2_666 . ?
O3 Tm1 O8 135.97(12) 2_666 . ?
O2 Tm1 O8 79.90(12) . . ?
O5 Tm1 O8 76.74(14) 2_666 . ?
O7 Tm1 O8 76.10(14) . . ?
O3 Tm1 O9 83.56(12) 2_666 . ?
O2 Tm1 O9 132.37(12) . . ?
O5 Tm1 O9 76.22(14) 2_666 . ?
O7 Tm1 O9 75.88(13) . . ?
O8 Tm1 O9 54.65(12) . . ?
O3 Tm1 O10 71.00(11) 2_666 2_666 ?
O2 Tm1 O10 78.47(11) . 2_666 ?
O5 Tm1 O10 73.47(12) 2_666 2_666 ?
O7 Tm1 O10 137.43(12) . 2_666 ?
O8 Tm1 O10 134.52(12) . 2_666 ?
O9 Tm1 O10 142.96(12) . 2_666 ?
O3 Tm1 O10 79.14(11) 2_666 . ?
O2 Tm1 O10 70.16(11) . . ?
O5 Tm1 O10 137.25(12) 2_666 . ?
O7 Tm1 O10 73.74(12) . . ?
O8 Tm1 O10 140.28(12) . . ?
O9 Tm1 O10 137.35(12) . . ?
O10 Tm1 O10 64.43(12) 2_666 . ?
O3 Tm1 C17 110.60(14) 2_666 . ?
O2 Tm1 C17 105.67(14) . . ?
O5 Tm1 C17 75.62(15) 2_666 . ?
O7 Tm1 C17 73.32(14) . . ?
O8 Tm1 C17 26.93(14) . . ?
O9 Tm1 C17 27.75(14) . . ?
O10 Tm1 C17 148.32(14) 2_666 . ?
O10 Tm1 C17 147.03(13) . . ?
O3 Tm1 Cr1 35.41(9) 2_666 2_666 ?
O2 Tm1 Cr1 114.73(9) . 2_666 ?
O5 Tm1 Cr1 67.50(9) 2_666 2_666 ?
O7 Tm1 Cr1 136.56(10) . 2_666 ?
O8 Tm1 Cr1 144.05(10) . 2_666 ?
O9 Tm1 Cr1 110.89(9) . 2_666 ?
O10 Tm1 Cr1 36.68(7) 2_666 2_666 ?
O10 Tm1 Cr1 74.28(7) . 2_666 ?
C17 Tm1 Cr1 131.94(11) . 2_666 ?
O3 Tm1 Cr1 115.13(9) 2_666 . ?
O2 Tm1 Cr1 34.91(8) . . ?
O5 Tm1 Cr1 136.06(10) 2_666 . ?
O7 Tm1 Cr1 67.55(9) . . ?
O8 Tm1 Cr1 107.34(9) . . ?
O9 Tm1 Cr1 142.65(9) . . ?
O10 Tm1 Cr1 74.06(7) 2_666 . ?
O10 Tm1 Cr1 36.37(7) . . ?
C17 Tm1 Cr1 127.05(11) . . ?
Cr1 Tm1 Cr1 100.989(17) 2_666 . ?
C1 O1 H1O1 103(9) . . ?

_refine_diff_density_max         2.814
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.142


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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2306601'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Airea
Argentina
;
_audit_update_record             
;
2023-11-08 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H86 Cr2 Ho2 N2 O20'
_chemical_formula_weight         1397.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.1437(4)
_cell_length_b                   11.2605(5)
_cell_length_c                   12.2413(5)
_cell_angle_alpha                106.323(4)
_cell_angle_beta                 90.948(3)
_cell_angle_gamma                94.054(3)
_cell_volume                     1469.43(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    15554
_cell_measurement_theta_min      3.8390
_cell_measurement_theta_max      28.7360
_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             706
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    3.090
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.85786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            30724
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.669
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6382
_reflns_number_gt                5647
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0431P)²+2.6984P] 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         6382
_refine_ls_number_parameters     328
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_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
C1 C 0.2986(6) 0.7308(7) 1.0400(5) 0.0640(18) Uani 1 1 d . . . . .
H1A H 0.3240 0.8051 1.1006 0.077 Uiso 1 1 calc R U . . .
H1B H 0.2189 0.7410 1.0125 0.077 Uiso 1 1 calc R U . . .
C2 C 0.3848(6) 0.7177(7) 0.9437(6) 0.069(2) Uani 1 1 d . . . . .
H2A H 0.3875 0.7935 0.9207 0.083 Uiso 1 1 calc R U . . .
H2B H 0.4647 0.7115 0.9734 0.083 Uiso 1 1 calc R U . . .
C3 C 0.2349(5) 0.6097(8) 0.7963(5) 0.068(2) Uani 1 1 d . . . . .
H3A H 0.1832 0.5575 0.8298 0.081 Uiso 1 1 calc R U . . .
H3B H 0.2093 0.6933 0.8226 0.081 Uiso 1 1 calc R U . . .
C4 C 0.2156(5) 0.5675(9) 0.6761(5) 0.076(2) Uani 1 1 d . . . . .
H4A H 0.1797 0.4828 0.6559 0.091 Uiso 1 1 calc R U . . .
H4B H 0.1580 0.6179 0.6539 0.091 Uiso 1 1 calc R U . . .
C5 C 0.3871(8) 0.4930(7) 0.8602(7) 0.081(3) Uani 1 1 d . U . . .
H5A H 0.4271 0.5121 0.9348 0.097 Uiso 1 1 calc R U . . .
H5B H 0.3118 0.4456 0.8633 0.097 Uiso 1 1 calc R U . . .
C6 C 0.4563(10) 0.4192(8) 0.7844(8) 0.102(3) Uani 1 1 d . U . . .
H6A H 0.4102 0.3401 0.7536 0.122 Uiso 1 1 calc R U . . .
H6B H 0.5250 0.4039 0.8268 0.122 Uiso 1 1 calc R U . . .
C7 C 0.7205(5) 0.6613(5) 0.7785(4) 0.0371(11) Uani 1 1 d . . . . .
C8 C 0.8208(5) 0.7423(6) 0.8589(6) 0.0603(16) Uani 1 1 d D U . . .
C9A C 0.8261(16) 0.6979(17) 0.9624(13) 0.111(4) Uani 0.5 1 d D U P A 1
H9A1 H 0.7503 0.7070 0.9988 0.166 Uiso 0.5 1 calc R U P A 1
H9A2 H 0.8427 0.6120 0.9410 0.166 Uiso 0.5 1 calc R U P A 1
H9A3 H 0.8888 0.7460 1.0142 0.166 Uiso 0.5 1 calc R U P A 1
C10A C 0.7911(13) 0.8800(13) 0.8894(14) 0.083(3) Uani 0.5 1 d D U P A 1
H10A H 0.7882 0.9063 0.8213 0.124 Uiso 0.5 1 calc R U P A 1
H10B H 0.7144 0.8883 0.9242 0.124 Uiso 0.5 1 calc R U P A 1
H10C H 0.8522 0.9306 0.9415 0.124 Uiso 0.5 1 calc R U P A 1
C11A C 0.9394(12) 0.7295(16) 0.7985(13) 0.097(3) Uani 0.5 1 d D U P A 1
H11A H 0.9335 0.7587 0.7322 0.145 Uiso 0.5 1 calc R U P A 1
H11B H 1.0028 0.7778 0.8492 0.145 Uiso 0.5 1 calc R U P A 1
H11C H 0.9567 0.6439 0.7760 0.145 Uiso 0.5 1 calc R U P A 1
C9B C 0.7787(13) 0.8112(15) 0.9698(13) 0.097(3) Uani 0.5 1 d D U P A 2
H9B1 H 0.7426 0.7540 1.0071 0.145 Uiso 0.5 1 calc R U P A 2
H9B2 H 0.8456 0.8589 1.0159 0.145 Uiso 0.5 1 calc R U P A 2
H9B3 H 0.7202 0.8660 0.9590 0.145 Uiso 0.5 1 calc R U P A 2
C10B C 0.8764(15) 0.8308(16) 0.8016(14) 0.111(4) Uani 0.5 1 d D U P A 2
H10D H 0.9040 0.7859 0.7288 0.166 Uiso 0.5 1 calc R U P A 2
H10E H 0.8178 0.8856 0.7909 0.166 Uiso 0.5 1 calc R U P A 2
H10F H 0.9432 0.8785 0.8477 0.166 Uiso 0.5 1 calc R U P A 2
C11B C 0.9149(13) 0.6594(13) 0.8797(14) 0.083(3) Uani 0.5 1 d D U P A 2
H11D H 0.9440 0.6131 0.8081 0.124 Uiso 0.5 1 calc R U P A 2
H11E H 0.9806 0.7095 0.9257 0.124 Uiso 0.5 1 calc R U P A 2
H11F H 0.8796 0.6031 0.9184 0.124 Uiso 0.5 1 calc R U P A 2
C12 C 0.3974(4) 0.8508(4) 0.6496(4) 0.0339(10) Uani 1 1 d . . . . .
C13 C 0.3666(7) 0.9848(5) 0.6941(6) 0.0615(16) Uani 1 1 d . U . . .
C14 C 0.2354(10) 0.9742(10) 0.7396(11) 0.131(4) Uani 1 1 d . U . . .
H14A H 0.1811 0.9297 0.6776 0.196 Uiso 1 1 calc R U . . .
H14B H 0.2359 0.9306 0.7966 0.196 Uiso 1 1 calc R U . . .
H14C H 0.2097 1.0558 0.7721 0.196 Uiso 1 1 calc R U . . .
C15 C 0.3488(11) 1.0437(7) 0.6019(8) 0.114(3) Uani 1 1 d . U . . .
H15A H 0.3008 0.9874 0.5407 0.171 Uiso 1 1 calc R U . . .
H15B H 0.3085 1.1182 0.6307 0.171 Uiso 1 1 calc R U . . .
H15C H 0.4256 1.0638 0.5744 0.171 Uiso 1 1 calc R U . . .
C16 C 0.4360(12) 1.0522(8) 0.7948(10) 0.145(4) Uani 1 1 d . U . . .
H16A H 0.4394 1.0020 0.8463 0.217 Uiso 1 1 calc R U . . .
H16B H 0.5161 1.0727 0.7746 0.217 Uiso 1 1 calc R U . . .
H16C H 0.3990 1.1271 0.8309 0.217 Uiso 1 1 calc R U . . .
C17 C 0.1757(4) 0.7016(5) 0.3715(4) 0.0369(11) Uani 1 1 d . . . . .
C18 C 0.0732(5) 0.7666(5) 0.3358(5) 0.0421(12) Uani 1 1 d . . . . .
C19 C 0.0101(6) 0.6798(8) 0.2321(7) 0.082(2) Uani 1 1 d . . . . .
H19A H -0.0180 0.6044 0.2486 0.122 Uiso 1 1 calc R U . . .
H19B H -0.0571 0.7179 0.2101 0.122 Uiso 1 1 calc R U . . .
H19C H 0.0649 0.6614 0.1710 0.122 Uiso 1 1 calc R U . . .
C20 C 0.1186(7) 0.8857(7) 0.3133(8) 0.083(2) Uani 1 1 d . . . . .
H20A H 0.1586 0.9397 0.3810 0.125 Uiso 1 1 calc R U . . .
H20B H 0.1741 0.8686 0.2528 0.125 Uiso 1 1 calc R U . . .
H20C H 0.0520 0.9251 0.2919 0.125 Uiso 1 1 calc R U . . .
C21 C -0.0174(7) 0.7952(9) 0.4346(7) 0.090(3) Uani 1 1 d . . . . .
H21A H 0.0222 0.8508 0.5017 0.135 Uiso 1 1 calc R U . . .
H21B H -0.0848 0.8328 0.4123 0.135 Uiso 1 1 calc R U . . .
H21C H -0.0452 0.7193 0.4505 0.135 Uiso 1 1 calc R U . . .
C22 C 0.6361(4) 0.7044(4) 0.5457(4) 0.0363(11) Uani 1 1 d . . . . .
H22A H 0.6663 0.6789 0.4703 0.054 Uiso 1 1 calc R U . . .
H22B H 0.5982 0.7805 0.5558 0.054 Uiso 1 1 calc R U . . .
H22C H 0.7016 0.7170 0.6007 0.054 Uiso 1 1 calc R U . . .
N1 N 0.3586(3) 0.6111(4) 0.8399(3) 0.0342(9) Uani 1 1 d . . . . .
O2 O 0.3174(3) 0.5706(3) 0.6140(3) 0.0290(7) Uani 1 1 d . . . . .
O3 O 0.4997(3) 0.4556(3) 0.6945(3) 0.0305(7) Uani 1 1 d . U . . .
O4 O 0.6137(3) 0.6929(3) 0.8019(3) 0.0358(7) Uani 1 1 d . . . . .
O5 O 0.7474(3) 0.5728(3) 0.6999(3) 0.0408(8) Uani 1 1 d . . . . .
O6 O 0.4319(3) 0.8016(3) 0.7246(3) 0.0364(8) Uani 1 1 d . . . . .
O7 O 0.3884(3) 0.7976(3) 0.5457(3) 0.0381(8) Uani 1 1 d . . . . .
O8 O 0.1647(3) 0.6519(3) 0.4512(3) 0.0423(8) Uani 1 1 d . . . . .
O9 O 0.2719(3) 0.6946(3) 0.3165(3) 0.0399(8) Uani 1 1 d . . . . .
O10 O 0.5502(3) 0.6103(3) 0.5608(3) 0.0281(6) Uani 1 1 d . . . . .
Cr1 Cr 0.46689(6) 0.62667(6) 0.70417(6) 0.02619(16) Uani 1 1 d . . . . .
Ho1 Ho 0.36211(2) 0.58634(2) 0.43988(2) 0.02795(8) Uani 1 1 d . . . . .
O1 O 0.2925(8) 0.6323(7) 1.0827(5) 0.122(3) Uani 1 1 d D . . . .
H1O H 0.282(11) 0.624(12) 1.157(5) 0.183 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.351(10) . ?
C1 C2 1.515(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.490(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.420(8) . ?
C3 N1 1.468(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.379(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.352(9) . ?
C5 N1 1.475(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O3 1.362(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O5 1.234(6) . ?
C7 O4 1.280(6) . ?
C7 C8 1.538(7) . ?
C8 C9B 1.465(14) . ?
C8 C9A 1.490(16) . ?
C8 C10B 1.479(16) . ?
C8 C11B 1.516(14) . ?
C8 C11A 1.520(14) . ?
C8 C10A 1.550(15) . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12 O7 1.243(6) . ?
C12 O6 1.266(6) . ?
C12 C13 1.519(7) . ?
C13 C16 1.433(11) . ?
C13 C15 1.479(10) . ?
C13 C14 1.581(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O8 1.257(6) . ?
C17 O9 1.270(6) . ?
C17 C18 1.521(6) . ?
C17 Ho1 2.762(5) . ?
C18 C19 1.495(9) . ?
C18 C20 1.499(9) . ?
C18 C21 1.567(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O10 1.431(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 Cr1 2.108(4) . ?
O2 Cr1 1.947(3) . ?
O2 Ho1 2.249(3) . ?
O3 Cr1 1.958(3) . ?
O3 Ho1 2.248(3) 2_666 ?
O4 Cr1 1.981(3) . ?
O5 Ho1 2.351(3) 2_666 ?
O6 Cr1 1.982(3) . ?
O7 Ho1 2.363(3) . ?
O8 Ho1 2.363(3) . ?
O9 Ho1 2.436(3) . ?
O10 Cr1 1.968(3) . ?
O10 Ho1 2.481(3) 2_666 ?
O10 Ho1 2.500(3) . ?
Cr1 Ho1 3.2975(7) 2_666 ?
Cr1 Ho1 3.3183(7) . ?
Ho1 O3 2.248(3) 2_666 ?
Ho1 O5 2.351(3) 2_666 ?
Ho1 O10 2.481(3) 2_666 ?
Ho1 Cr1 3.2975(7) 2_666 ?
O1 H1O 0.95(2) . ?

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 C1 C2 113.0(6) . . ?
O1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
O1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C1 117.4(5) . . ?
N1 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
N1 C2 H2B 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
C4 C3 N1 116.4(5) . . ?
C4 C3 H3A 108.2 . . ?
N1 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
N1 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
O2 C4 C3 115.2(5) . . ?
O2 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
O2 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 N1 117.5(5) . . ?
C6 C5 H5A 107.9 . . ?
N1 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
N1 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C5 C6 O3 120.4(6) . . ?
C5 C6 H6A 107.2 . . ?
O3 C6 H6A 107.2 . . ?
C5 C6 H6B 107.2 . . ?
O3 C6 H6B 107.2 . . ?
H6A C6 H6B 106.9 . . ?
O5 C7 O4 125.7(5) . . ?
O5 C7 C8 119.2(5) . . ?
O4 C7 C8 115.1(4) . . ?
C9B C8 C10B 109.3(9) . . ?
C9B C8 C11B 107.8(9) . . ?
C10B C8 C11B 109.3(8) . . ?
C9A C8 C11A 111.2(9) . . ?
C9B C8 C7 113.7(7) . . ?
C9A C8 C7 107.3(8) . . ?
C10B C8 C7 107.9(8) . . ?
C11B C8 C7 108.7(7) . . ?
C11A C8 C7 109.2(7) . . ?
C9A C8 C10A 111.1(8) . . ?
C11A C8 C10A 108.8(8) . . ?
C7 C8 C10A 109.2(7) . . ?
C8 C9A H9A1 109.5 . . ?
C8 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8 C10A H10A 109.5 . . ?
C8 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8 C11A H11A 109.5 . . ?
C8 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C8 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8 C9B H9B1 109.5 . . ?
C8 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8 C10B H10D 109.5 . . ?
C8 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8 C11B H11D 109.5 . . ?
C8 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O7 C12 O6 124.7(4) . . ?
O7 C12 C13 119.9(5) . . ?
O6 C12 C13 115.4(5) . . ?
C16 C13 C15 119.3(8) . . ?
C16 C13 C12 112.9(6) . . ?
C15 C13 C12 112.6(6) . . ?
C16 C13 C14 102.9(9) . . ?
C15 C13 C14 102.8(8) . . ?
C12 C13 C14 103.9(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C17 O9 120.3(4) . . ?
O8 C17 C18 121.1(5) . . ?
O9 C17 C18 118.6(5) . . ?
O8 C17 Ho1 58.5(2) . . ?
O9 C17 Ho1 61.9(2) . . ?
C18 C17 Ho1 179.1(4) . . ?
C19 C18 C20 111.1(6) . . ?
C19 C18 C17 108.3(5) . . ?
C20 C18 C17 111.3(5) . . ?
C19 C18 C21 108.8(6) . . ?
C20 C18 C21 109.2(6) . . ?
C17 C18 C21 108.2(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10 C22 H22A 109.5 . . ?
O10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 N1 C5 113.7(6) . . ?
C3 N1 C2 110.5(5) . . ?
C5 N1 C2 111.4(6) . . ?
C3 N1 Cr1 104.4(3) . . ?
C5 N1 Cr1 104.6(3) . . ?
C2 N1 Cr1 111.9(3) . . ?
C4 O2 Cr1 115.2(3) . . ?
C4 O2 Ho1 137.3(3) . . ?
Cr1 O2 Ho1 104.29(13) . . ?
C6 O3 Cr1 112.1(3) . . ?
C6 O3 Ho1 142.2(4) . 2_666 ?
Cr1 O3 Ho1 103.07(13) . 2_666 ?
C7 O4 Cr1 125.7(3) . . ?
C7 O5 Ho1 134.8(3) . 2_666 ?
C12 O6 Cr1 128.0(3) . . ?
C12 O7 Ho1 132.8(3) . . ?
C17 O8 Ho1 94.5(3) . . ?
C17 O9 Ho1 90.8(3) . . ?
C22 O10 Cr1 122.3(3) . . ?
C22 O10 Ho1 114.0(3) . 2_666 ?
Cr1 O10 Ho1 94.97(12) . 2_666 ?
C22 O10 Ho1 113.0(3) . . ?
Cr1 O10 Ho1 95.19(11) . . ?
Ho1 O10 Ho1 115.26(11) 2_666 . ?
O2 Cr1 O3 91.34(13) . . ?
O2 Cr1 O10 88.10(13) . . ?
O3 Cr1 O10 88.68(13) . . ?
O2 Cr1 O4 176.29(14) . . ?
O3 Cr1 O4 91.58(14) . . ?
O10 Cr1 O4 94.25(13) . . ?
O2 Cr1 O6 89.98(14) . . ?
O3 Cr1 O6 176.28(14) . . ?
O10 Cr1 O6 94.83(14) . . ?
O4 Cr1 O6 86.97(14) . . ?
O2 Cr1 N1 83.33(14) . . ?
O3 Cr1 N1 84.14(15) . . ?
O10 Cr1 N1 168.67(15) . . ?
O4 Cr1 N1 94.70(15) . . ?
O6 Cr1 N1 92.57(15) . . ?
O2 Cr1 Ho1 98.82(9) . 2_666 ?
O3 Cr1 Ho1 41.60(9) . 2_666 ?
O10 Cr1 Ho1 48.55(9) . 2_666 ?
O4 Cr1 Ho1 84.89(10) . 2_666 ?
O6 Cr1 Ho1 141.49(11) . 2_666 ?
N1 Cr1 Ho1 125.57(11) . 2_666 ?
O2 Cr1 Ho1 41.06(9) . . ?
O3 Cr1 Ho1 99.46(10) . . ?
O10 Cr1 Ho1 48.61(9) . . ?
O4 Cr1 Ho1 140.40(10) . . ?
O6 Cr1 Ho1 83.80(10) . . ?
N1 Cr1 Ho1 124.06(11) . . ?
Ho1 Cr1 Ho1 78.967(16) 2_666 . ?
O3 Ho1 O2 143.36(11) 2_666 . ?
O3 Ho1 O5 80.28(12) 2_666 2_666 ?
O2 Ho1 O5 109.72(12) . 2_666 ?
O3 Ho1 O7 109.87(12) 2_666 . ?
O2 Ho1 O7 80.01(12) . . ?
O5 Ho1 O7 149.09(12) 2_666 . ?
O3 Ho1 O8 136.00(12) 2_666 . ?
O2 Ho1 O8 80.22(11) . . ?
O5 Ho1 O8 76.75(12) 2_666 . ?
O7 Ho1 O8 76.21(13) . . ?
O3 Ho1 O9 84.03(11) 2_666 . ?
O2 Ho1 O9 132.27(11) . . ?
O5 Ho1 O9 76.16(13) 2_666 . ?
O7 Ho1 O9 76.05(12) . . ?
O8 Ho1 O9 54.32(12) . . ?
O3 Ho1 O10 70.74(10) 2_666 2_666 ?
O2 Ho1 O10 78.50(10) . 2_666 ?
O5 Ho1 O10 73.25(11) 2_666 2_666 ?
O7 Ho1 O10 137.48(11) . 2_666 ?
O8 Ho1 O10 134.33(11) . 2_666 ?
O9 Ho1 O10 142.96(11) . 2_666 ?
O3 Ho1 O10 79.27(10) 2_666 . ?
O2 Ho1 O10 69.72(10) . . ?
O5 Ho1 O10 137.32(11) 2_666 . ?
O7 Ho1 O10 73.51(11) . . ?
O8 Ho1 O10 140.25(11) . . ?
O9 Ho1 O10 137.50(11) . . ?
O10 Ho1 O10 64.74(12) 2_666 . ?
O3 Ho1 C17 110.66(14) 2_666 . ?
O2 Ho1 C17 105.98(13) . . ?
O5 Ho1 C17 75.58(13) 2_666 . ?
O7 Ho1 C17 73.52(13) . . ?
O8 Ho1 C17 26.97(14) . . ?
O9 Ho1 C17 27.38(13) . . ?
O10 Ho1 C17 148.06(13) 2_666 . ?
O10 Ho1 C17 146.98(12) . . ?
O3 Ho1 Cr1 35.33(8) 2_666 2_666 ?
O2 Ho1 Cr1 114.52(8) . 2_666 ?
O5 Ho1 Cr1 67.22(8) 2_666 2_666 ?
O7 Ho1 Cr1 136.84(9) . 2_666 ?
O8 Ho1 Cr1 143.80(9) . 2_666 ?
O9 Ho1 Cr1 111.22(8) . 2_666 ?
O10 Ho1 Cr1 36.48(7) 2_666 2_666 ?
O10 Ho1 Cr1 74.51(7) . 2_666 ?
C17 Ho1 Cr1 131.84(10) . 2_666 ?
O3 Ho1 Cr1 115.08(8) 2_666 . ?
O2 Ho1 Cr1 34.65(8) . . ?
O5 Ho1 Cr1 136.32(10) 2_666 . ?
O7 Ho1 Cr1 67.19(8) . . ?
O8 Ho1 Cr1 107.43(9) . . ?
O9 Ho1 Cr1 142.42(9) . . ?
O10 Ho1 Cr1 74.33(7) 2_666 . ?
O10 Ho1 Cr1 36.20(7) . . ?
C17 Ho1 Cr1 127.10(10) . . ?
Cr1 Ho1 Cr1 101.034(16) 2_666 . ?
C1 O1 H1O 133(8) . . ?

_refine_diff_density_max         1.171
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.135


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

data_8
_database_code_depnum_ccdc_archive 'CCDC 2306604'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Airea
Argentina
;
_audit_update_record             
;
2023-11-08 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H86 Cr2 N2 O20 Yb2'
_chemical_formula_weight         1413.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.1858(8)
_cell_length_b                   11.2445(6)
_cell_length_c                   12.2084(6)
_cell_angle_alpha                106.881(5)
_cell_angle_beta                 91.234(5)
_cell_angle_gamma                93.317(5)
_cell_volume                     1465.74(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4313
_cell_measurement_theta_min      4.0070
_cell_measurement_theta_max      28.6020
_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    3.589
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.68756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            11631
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.685
_diffrn_reflns_theta_max         28.833
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6617
_reflns_number_gt                5700
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0455P)²+1.7781P] 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         6617
_refine_ls_number_parameters     328
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7027(8) -0.2304(8) 0.4603(6) 0.066(2) Uani 1 1 d . . . . .
H1A H 0.7810 -0.2432 0.4888 0.079 Uiso 1 1 calc R U . . .
H1B H 0.6772 -0.3038 0.3979 0.079 Uiso 1 1 calc R U . . .
C2 C 0.6148(8) -0.2153(8) 0.5554(6) 0.067(2) Uani 1 1 d . . . . .
H2A H 0.5364 -0.2061 0.5245 0.080 Uiso 1 1 calc R U . . .
H2B H 0.6096 -0.2919 0.5770 0.080 Uiso 1 1 calc R U . . .
C3 C 0.6142(10) 0.0105(8) 0.6443(8) 0.085(3) Uani 1 1 d . U . . .
H3A H 0.6897 0.0594 0.6496 0.102 Uiso 1 1 calc R U . . .
H3B H 0.5811 -0.0051 0.5669 0.102 Uiso 1 1 calc R U . . .
C4 C 0.5383(11) 0.0817(8) 0.7172(8) 0.097(4) Uani 1 1 d . U . . .
H4A H 0.4689 0.0905 0.6720 0.116 Uiso 1 1 calc R U . . .
H4B H 0.5781 0.1640 0.7482 0.116 Uiso 1 1 calc R U . . .
C5 C 0.7649(6) -0.1115(9) 0.7047(5) 0.063(2) Uani 1 1 d . . . . .
H5A H 0.7894 -0.1963 0.6792 0.075 Uiso 1 1 calc R U . . .
H5B H 0.8171 -0.0615 0.6705 0.075 Uiso 1 1 calc R U . . .
C6 C 0.7835(7) -0.0666(10) 0.8263(6) 0.069(2) Uani 1 1 d . . . . .
H6A H 0.8422 -0.1156 0.8496 0.083 Uiso 1 1 calc R U . . .
H6B H 0.8171 0.0188 0.8463 0.083 Uiso 1 1 calc R U . . .
C7 C 0.6050(5) -0.3498(5) 0.8512(5) 0.0331(12) Uani 1 1 d . . . . .
C8 C 0.6376(8) -0.4857(6) 0.8073(7) 0.0617(19) Uani 1 1 d . U . . .
C9 C 0.7648(12) -0.4773(10) 0.7596(11) 0.118(4) Uani 1 1 d . U . . .
H9A H 0.8203 -0.4330 0.8209 0.177 Uiso 1 1 calc R U . . .
H9B H 0.7901 -0.5598 0.7260 0.177 Uiso 1 1 calc R U . . .
H9C H 0.7626 -0.4341 0.7025 0.177 Uiso 1 1 calc R U . . .
C10 C 0.5677(14) -0.5546(10) 0.7038(10) 0.131(4) Uani 1 1 d . U . . .
H10A H 0.5651 -0.5049 0.6519 0.196 Uiso 1 1 calc R U . . .
H10B H 0.6044 -0.6306 0.6679 0.196 Uiso 1 1 calc R U . . .
H10C H 0.4877 -0.5736 0.7235 0.196 Uiso 1 1 calc R U . . .
C11 C 0.6541(12) -0.5436(9) 0.9002(9) 0.104(4) Uani 1 1 d . U . . .
H11A H 0.7017 -0.4871 0.9620 0.155 Uiso 1 1 calc R U . . .
H11B H 0.5774 -0.5622 0.9272 0.155 Uiso 1 1 calc R U . . .
H11C H 0.6941 -0.6192 0.8717 0.155 Uiso 1 1 calc R U . . .
C12 C 0.2810(5) -0.1634(5) 0.7227(5) 0.0332(12) Uani 1 1 d . . . . .
C13 C 0.1804(7) -0.2439(7) 0.6447(6) 0.0596(18) Uani 1 1 d D U . . .
C14A C 0.2251(17) -0.3114(17) 0.5295(14) 0.093(3) Uani 0.5 1 d D U P A 1
H14A H 0.2621 -0.2522 0.4956 0.140 Uiso 0.5 1 calc R U P A 1
H14B H 0.2826 -0.3683 0.5385 0.140 Uiso 0.5 1 calc R U P A 1
H14C H 0.1590 -0.3568 0.4808 0.140 Uiso 0.5 1 calc R U P A 1
C15A C 0.0844(15) -0.1682(16) 0.6242(16) 0.083(3) Uani 0.5 1 d D U P A 1
H15A H 0.1177 -0.1037 0.5946 0.124 Uiso 0.5 1 calc R U P A 1
H15B H 0.0260 -0.2201 0.5697 0.124 Uiso 0.5 1 calc R U P A 1
H15C H 0.0468 -0.1313 0.6949 0.124 Uiso 0.5 1 calc R U P A 1
C16A C 0.1257(17) -0.3407(17) 0.6897(17) 0.104(4) Uani 0.5 1 d D U P A 1
H16A H 0.1865 -0.3918 0.7039 0.156 Uiso 0.5 1 calc R U P A 1
H16B H 0.0878 -0.3024 0.7598 0.156 Uiso 0.5 1 calc R U P A 1
H16C H 0.0670 -0.3913 0.6347 0.156 Uiso 0.5 1 calc R U P A 1
C14B C 0.1724(19) -0.2001(18) 0.5382(15) 0.104(4) Uani 0.5 1 d D U P A 2
H14D H 0.2478 -0.2084 0.5016 0.156 Uiso 0.5 1 calc R U P A 2
H14E H 0.1108 -0.2499 0.4862 0.156 Uiso 0.5 1 calc R U P A 2
H14F H 0.1536 -0.1144 0.5595 0.156 Uiso 0.5 1 calc R U P A 2
C15B C 0.0653(15) -0.2336(18) 0.7066(15) 0.093(3) Uani 0.5 1 d D U P A 2
H15D H 0.0747 -0.2621 0.7730 0.140 Uiso 0.5 1 calc R U P A 2
H15E H 0.0453 -0.1482 0.7299 0.140 Uiso 0.5 1 calc R U P A 2
H15F H 0.0025 -0.2837 0.6566 0.140 Uiso 0.5 1 calc R U P A 2
C16B C 0.2146(16) -0.3808(14) 0.6085(16) 0.083(3) Uani 0.5 1 d D U P A 2
H16D H 0.2883 -0.3868 0.5690 0.124 Uiso 0.5 1 calc R U P A 2
H16E H 0.2246 -0.4084 0.6754 0.124 Uiso 0.5 1 calc R U P A 2
H16F H 0.1522 -0.4323 0.5587 0.124 Uiso 0.5 1 calc R U P A 2
C17 C 0.1766(5) 0.1979(5) 0.8719(5) 0.0326(12) Uani 1 1 d . . . . .
C18 C 0.0729(6) 0.2628(6) 0.8361(6) 0.0403(14) Uani 1 1 d . . . . .
C19 C 0.0092(8) 0.1727(10) 0.7320(7) 0.080(3) Uani 1 1 d . . . . .
H19A H -0.0184 0.0985 0.7503 0.121 Uiso 1 1 calc R U . . .
H19B H -0.0580 0.2105 0.7091 0.121 Uiso 1 1 calc R U . . .
H19C H 0.0635 0.1517 0.6705 0.121 Uiso 1 1 calc R U . . .
C20 C -0.0170(8) 0.2934(10) 0.9343(8) 0.086(3) Uani 1 1 d . . . . .
H20A H -0.0443 0.2181 0.9506 0.129 Uiso 1 1 calc R U . . .
H20B H 0.0221 0.3500 1.0017 0.129 Uiso 1 1 calc R U . . .
H20C H -0.0842 0.3312 0.9113 0.129 Uiso 1 1 calc R U . . .
C21 C 0.1169(8) 0.3797(8) 0.8093(9) 0.080(3) Uani 1 1 d . . . . .
H21A H 0.1572 0.4361 0.8760 0.120 Uiso 1 1 calc R U . . .
H21B H 0.1715 0.3594 0.7480 0.120 Uiso 1 1 calc R U . . .
H21C H 0.0500 0.4182 0.7866 0.120 Uiso 1 1 calc R U . . .
C22 C 0.3663(6) -0.2050(6) 0.9545(5) 0.0437(15) Uani 1 1 d . . . . .
H22A H 0.3364 -0.1793 1.0304 0.066 Uiso 1 1 calc R U . . .
H22B H 0.3010 -0.2175 0.8992 0.066 Uiso 1 1 calc R U . . .
H22C H 0.4049 -0.2814 0.9436 0.066 Uiso 1 1 calc R U . . .
N1 N 0.6408(4) -0.1108(4) 0.6603(4) 0.0326(10) Uani 1 1 d . . . . .
O2 O 0.4974(3) 0.0443(3) 0.8075(3) 0.0279(8) Uani 1 1 d . U . . .
O3 O 0.6816(3) -0.0703(3) 0.8879(3) 0.0288(8) Uani 1 1 d . . . . .
O4 O 0.5707(4) -0.3024(3) 0.7743(3) 0.0341(9) Uani 1 1 d . . . . .
O5 O 0.6132(4) -0.2952(3) 0.9555(3) 0.0360(9) Uani 1 1 d . . . . .
O6 O 0.3869(4) -0.1942(4) 0.6984(3) 0.0356(9) Uani 1 1 d . . . . .
O7 O 0.2536(4) -0.0738(4) 0.8036(3) 0.0393(10) Uani 1 1 d . . . . .
O8 O 0.2721(4) 0.1906(4) 0.8168(3) 0.0392(10) Uani 1 1 d . . . . .
O9 O 0.1670(4) 0.1502(4) 0.9520(3) 0.0388(10) Uani 1 1 d . . . . .
O10 O 0.4517(3) -0.1096(3) 0.9400(3) 0.0271(8) Uani 1 1 d . . . . .
Cr1 Cr 0.53354(8) -0.12676(7) 0.79630(6) 0.02450(18) Uani 1 1 d . . . . .
Yb1 Yb 0.36197(2) 0.08501(2) 0.94037(2) 0.02611(9) Uani 1 1 d . . . . .
O1 O 0.7116(9) -0.1284(8) 0.4194(5) 0.114(3) Uani 1 1 d D . . . .
H1O1 H 0.715(13) -0.123(13) 0.343(4) 0.171 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.377(11) . ?
C1 C2 1.516(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.475(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.361(10) . ?
C3 N1 1.479(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.368(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.429(9) . ?
C5 N1 1.481(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O3 1.384(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O5 1.242(6) . ?
C7 O4 1.270(6) . ?
C7 C8 1.534(8) . ?
C8 C10 1.458(13) . ?
C8 C11 1.475(11) . ?
C8 C9 1.558(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O7 1.247(6) . ?
C12 O6 1.270(7) . ?
C12 C13 1.526(9) . ?
C13 C16A 1.464(17) . ?
C13 C15A 1.470(15) . ?
C13 C15B 1.500(16) . ?
C13 C14A 1.503(16) . ?
C13 C14B 1.521(17) . ?
C13 C16B 1.547(16) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17 O9 1.248(7) . ?
C17 O8 1.269(7) . ?
C17 C18 1.527(7) . ?
C17 Yb1 2.730(5) . ?
C18 C21 1.503(10) . ?
C18 C19 1.509(10) . ?
C18 C20 1.556(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O10 1.447(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 Cr1 2.112(5) . ?
O2 Cr1 1.955(3) . ?
O2 Yb1 2.211(3) . ?
O3 Cr1 1.945(4) . ?
O3 Yb1 2.213(3) 2_657 ?
O4 Cr1 1.984(4) . ?
O5 Yb1 2.333(4) 2_657 ?
O6 Cr1 1.985(4) . ?
O7 Yb1 2.319(4) . ?
O8 Yb1 2.410(4) . ?
O9 Yb1 2.335(4) . ?
O10 Cr1 1.961(3) . ?
O10 Yb1 2.459(3) . ?
O10 Yb1 2.474(4) 2_657 ?
Cr1 Yb1 3.2694(8) . ?
Cr1 Yb1 3.2893(8) 2_657 ?
Yb1 O3 2.213(3) 2_657 ?
Yb1 O5 2.333(4) 2_657 ?
Yb1 O10 2.474(4) 2_657 ?
Yb1 Cr1 3.2893(8) 2_657 ?
Yb1 Yb1 4.1731(5) 2_657 ?
O1 H1O1 0.95(2) . ?

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 C1 C2 112.4(7) . . ?
O1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
N1 C2 C1 117.3(7) . . ?
N1 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
N1 C2 H2B 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
C4 C3 N1 118.0(6) . . ?
C4 C3 H3A 107.8 . . ?
N1 C3 H3A 107.8 . . ?
C4 C3 H3B 107.8 . . ?
N1 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
C3 C4 O2 119.5(6) . . ?
C3 C4 H4A 107.4 . . ?
O2 C4 H4A 107.4 . . ?
C3 C4 H4B 107.4 . . ?
O2 C4 H4B 107.4 . . ?
H4A C4 H4B 107.0 . . ?
C6 C5 N1 115.9(6) . . ?
C6 C5 H5A 108.3 . . ?
N1 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
N1 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
O3 C6 C5 114.9(6) . . ?
O3 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
O3 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O5 C7 O4 125.3(5) . . ?
O5 C7 C8 119.6(5) . . ?
O4 C7 C8 115.2(5) . . ?
C10 C8 C11 119.4(9) . . ?
C10 C8 C7 112.1(7) . . ?
C11 C8 C7 112.9(6) . . ?
C10 C8 C9 101.4(9) . . ?
C11 C8 C9 104.6(8) . . ?
C7 C8 C9 104.2(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C12 O6 125.6(6) . . ?
O7 C12 C13 118.3(6) . . ?
O6 C12 C13 116.2(5) . . ?
C16A C13 C15A 107.6(10) . . ?
C16A C13 C14A 105.7(10) . . ?
C15A C13 C14A 106.8(10) . . ?
C15B C13 C14B 112.5(10) . . ?
C16A C13 C12 113.6(10) . . ?
C15A C13 C12 111.4(9) . . ?
C15B C13 C12 110.1(9) . . ?
C14A C13 C12 111.4(9) . . ?
C14B C13 C12 107.1(10) . . ?
C15B C13 C16B 109.9(9) . . ?
C14B C13 C16B 108.5(9) . . ?
C12 C13 C16B 108.7(8) . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13 C16A H16A 109.5 . . ?
C13 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13 C16B H16D 109.5 . . ?
C13 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O9 C17 O8 120.4(5) . . ?
O9 C17 C18 120.9(5) . . ?
O8 C17 C18 118.7(5) . . ?
O9 C17 Yb1 58.5(3) . . ?
O8 C17 Yb1 62.0(3) . . ?
C18 C17 Yb1 178.8(4) . . ?
C21 C18 C19 110.3(7) . . ?
C21 C18 C17 111.3(6) . . ?
C19 C18 C17 107.9(5) . . ?
C21 C18 C20 110.3(7) . . ?
C19 C18 C20 108.1(7) . . ?
C17 C18 C20 108.9(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10 C22 H22A 109.5 . . ?
O10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 N1 C3 112.4(6) . . ?
C2 N1 C5 110.6(6) . . ?
C3 N1 C5 112.7(7) . . ?
C2 N1 Cr1 112.1(4) . . ?
C3 N1 Cr1 104.5(4) . . ?
C5 N1 Cr1 104.0(3) . . ?
C4 O2 Cr1 112.4(4) . . ?
C4 O2 Yb1 141.6(4) . . ?
Cr1 O2 Yb1 103.23(15) . . ?
C6 O3 Cr1 115.3(4) . . ?
C6 O3 Yb1 137.2(4) . 2_657 ?
Cr1 O3 Yb1 104.40(16) . 2_657 ?
C7 O4 Cr1 126.8(3) . . ?
C7 O5 Yb1 132.6(3) . 2_657 ?
C12 O6 Cr1 125.7(4) . . ?
C12 O7 Yb1 134.3(4) . . ?
C17 O8 Yb1 90.3(3) . . ?
C17 O9 Yb1 94.4(3) . . ?
C22 O10 Cr1 122.1(3) . . ?
C22 O10 Yb1 113.8(3) . . ?
Cr1 O10 Yb1 94.73(13) . . ?
C22 O10 Yb1 113.4(3) . 2_657 ?
Cr1 O10 Yb1 95.05(14) . 2_657 ?
Yb1 O10 Yb1 115.57(14) . 2_657 ?
O3 Cr1 O2 91.65(16) . . ?
O3 Cr1 O10 87.63(15) . . ?
O2 Cr1 O10 88.23(14) . . ?
O3 Cr1 O4 90.05(16) . . ?
O2 Cr1 O4 176.38(15) . . ?
O10 Cr1 O4 95.04(15) . . ?
O3 Cr1 O6 176.48(16) . . ?
O2 Cr1 O6 91.51(16) . . ?
O10 Cr1 O6 94.02(16) . . ?
O4 Cr1 O6 86.71(17) . . ?
O3 Cr1 N1 83.55(17) . . ?
O2 Cr1 N1 84.37(16) . . ?
O10 Cr1 N1 168.30(18) . . ?
O4 Cr1 N1 92.64(17) . . ?
O6 Cr1 N1 95.22(17) . . ?
O3 Cr1 Yb1 98.78(11) . . ?
O2 Cr1 Yb1 41.17(10) . . ?
O10 Cr1 Yb1 48.55(10) . . ?
O4 Cr1 Yb1 141.57(12) . . ?
O6 Cr1 Yb1 84.63(11) . . ?
N1 Cr1 Yb1 125.38(13) . . ?
O3 Cr1 Yb1 40.66(10) . 2_657 ?
O2 Cr1 Yb1 99.29(10) . 2_657 ?
O10 Cr1 Yb1 48.51(11) . 2_657 ?
O4 Cr1 Yb1 84.07(11) . 2_657 ?
O6 Cr1 Yb1 140.05(12) . 2_657 ?
N1 Cr1 Yb1 123.92(13) . 2_657 ?
Yb1 Cr1 Yb1 79.029(18) . 2_657 ?
O2 Yb1 O3 143.75(13) . 2_657 ?
O2 Yb1 O7 81.44(14) . . ?
O3 Yb1 O7 108.55(15) 2_657 . ?
O2 Yb1 O5 108.90(14) . 2_657 ?
O3 Yb1 O5 80.76(14) 2_657 2_657 ?
O7 Yb1 O5 148.98(14) . 2_657 ?
O2 Yb1 O9 135.90(13) . . ?
O3 Yb1 O9 79.98(13) 2_657 . ?
O7 Yb1 O9 76.35(14) . . ?
O5 Yb1 O9 76.36(15) 2_657 . ?
O2 Yb1 O8 83.28(13) . . ?
O3 Yb1 O8 132.63(13) 2_657 . ?
O7 Yb1 O8 76.38(15) . . ?
O5 Yb1 O8 75.99(14) 2_657 . ?
O9 Yb1 O8 54.78(13) . . ?
O2 Yb1 O10 71.21(12) . . ?
O3 Yb1 O10 78.34(12) 2_657 . ?
O7 Yb1 O10 73.50(13) . . ?
O5 Yb1 O10 137.33(13) 2_657 . ?
O9 Yb1 O10 134.52(14) . . ?
O8 Yb1 O10 142.82(12) . . ?
O2 Yb1 O10 79.02(12) . 2_657 ?
O3 Yb1 O10 70.24(12) 2_657 2_657 ?
O7 Yb1 O10 137.36(12) . 2_657 ?
O5 Yb1 O10 73.61(12) 2_657 2_657 ?
O9 Yb1 O10 140.37(13) . 2_657 ?
O8 Yb1 O10 137.27(14) . 2_657 ?
O10 Yb1 O10 64.43(14) . 2_657 ?
O2 Yb1 C17 110.25(15) . . ?
O3 Yb1 C17 106.00(15) 2_657 . ?
O7 Yb1 C17 75.32(16) . . ?
O5 Yb1 C17 73.67(16) 2_657 . ?
O9 Yb1 C17 27.11(15) . . ?
O8 Yb1 C17 27.69(15) . . ?
O10 Yb1 C17 148.16(16) . . ?
O10 Yb1 C17 147.22(15) 2_657 . ?
O2 Yb1 Cr1 35.60(9) . . ?
O3 Yb1 Cr1 114.64(9) 2_657 . ?
O7 Yb1 Cr1 67.92(10) . . ?
O5 Yb1 Cr1 136.25(11) 2_657 . ?
O9 Yb1 Cr1 144.04(11) . . ?
O8 Yb1 Cr1 110.70(9) . . ?
O10 Yb1 Cr1 36.72(8) . . ?
O10 Yb1 Cr1 74.23(8) 2_657 . ?
C17 Yb1 Cr1 131.64(11) . . ?
O2 Yb1 Cr1 115.10(9) . 2_657 ?
O3 Yb1 Cr1 34.94(10) 2_657 2_657 ?
O7 Yb1 Cr1 135.60(11) . 2_657 ?
O5 Yb1 Cr1 67.63(9) 2_657 2_657 ?
O9 Yb1 Cr1 107.38(10) . 2_657 ?
O8 Yb1 Cr1 142.81(10) . 2_657 ?
O10 Yb1 Cr1 74.01(8) . 2_657 ?
O10 Yb1 Cr1 36.44(8) 2_657 2_657 ?
C17 Yb1 Cr1 127.37(11) . 2_657 ?
Cr1 Yb1 Cr1 100.970(18) . 2_657 ?
O2 Yb1 Yb1 72.38(9) . 2_657 ?
O3 Yb1 Yb1 71.37(9) 2_657 2_657 ?
O7 Yb1 Yb1 105.59(10) . 2_657 ?
O5 Yb1 Yb1 105.42(10) 2_657 2_657 ?
O9 Yb1 Yb1 150.42(9) . 2_657 ?
O8 Yb1 Yb1 154.80(10) . 2_657 ?
O10 Yb1 Yb1 32.32(9) . 2_657 ?
O10 Yb1 Yb1 32.11(8) 2_657 2_657 ?
C17 Yb1 Yb1 177.36(12) . 2_657 ?
Cr1 Yb1 Yb1 50.696(15) . 2_657 ?
Cr1 Yb1 Yb1 50.274(14) 2_657 2_657 ?
C1 O1 H1O1 131(8) . . ?

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
O1 C1 C2 N1 -61.0(11) . . . . ?
N1 C3 C4 O2 5.3(18) . . . . ?
N1 C5 C6 O3 22.0(12) . . . . ?
O5 C7 C8 C10 149.1(9) . . . . ?
O4 C7 C8 C10 -30.6(11) . . . . ?
O5 C7 C8 C11 10.9(11) . . . . ?
O4 C7 C8 C11 -168.9(8) . . . . ?
O5 C7 C8 C9 -102.0(8) . . . . ?
O4 C7 C8 C9 78.2(8) . . . . ?
O7 C12 C13 C16A -83.6(11) . . . . ?
O6 C12 C13 C16A 96.6(10) . . . . ?
O7 C12 C13 C15A 38.0(11) . . . . ?
O6 C12 C13 C15A -141.8(10) . . . . ?
O7 C12 C13 C15B -23.5(11) . . . . ?
O6 C12 C13 C15B 156.7(9) . . . . ?
O7 C12 C13 C14A 157.2(9) . . . . ?
O6 C12 C13 C14A -22.6(11) . . . . ?
O7 C12 C13 C14B 99.0(10) . . . . ?
O6 C12 C13 C14B -80.7(10) . . . . ?
O7 C12 C13 C16B -144.0(9) . . . . ?
O6 C12 C13 C16B 36.3(11) . . . . ?
O9 C17 C18 C21 139.5(7) . . . . ?
O8 C17 C18 C21 -42.2(8) . . . . ?
O9 C17 C18 C19 -99.4(7) . . . . ?
O8 C17 C18 C19 78.9(8) . . . . ?
O9 C17 C18 C20 17.6(9) . . . . ?
O8 C17 C18 C20 -164.0(7) . . . . ?
C1 C2 N1 C3 75.5(9) . . . . ?
C1 C2 N1 C5 -51.5(9) . . . . ?
C1 C2 N1 Cr1 -167.1(6) . . . . ?
C4 C3 N1 C2 124.8(11) . . . . ?
C4 C3 N1 C5 -109.3(11) . . . . ?
C4 C3 N1 Cr1 2.9(12) . . . . ?
C6 C5 N1 C2 -147.7(8) . . . . ?
C6 C5 N1 C3 85.5(9) . . . . ?
C6 C5 N1 Cr1 -27.1(9) . . . . ?
C3 C4 O2 Cr1 -11.4(14) . . . . ?
C3 C4 O2 Yb1 -167.9(7) . . . . ?
C5 C6 O3 Cr1 -3.4(10) . . . . ?
C5 C6 O3 Yb1 153.0(5) . . . 2_657 ?
O5 C7 O4 Cr1 5.4(9) . . . . ?
C8 C7 O4 Cr1 -174.9(5) . . . . ?
O4 C7 O5 Yb1 -24.0(9) . . . 2_657 ?
C8 C7 O5 Yb1 156.3(5) . . . 2_657 ?
O7 C12 O6 Cr1 10.8(8) . . . . ?
C13 C12 O6 Cr1 -169.4(4) . . . . ?
O6 C12 O7 Yb1 4.2(9) . . . . ?
C13 C12 O7 Yb1 -175.5(5) . . . . ?
O9 C17 O8 Yb1 -2.7(6) . . . . ?
C18 C17 O8 Yb1 178.9(5) . . . . ?
O8 C17 O9 Yb1 2.8(6) . . . . ?
C18 C17 O9 Yb1 -178.9(5) . . . . ?

_refine_diff_density_max         1.215
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.150




#END

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/methanol'
_exptl_crystal_preparation       'Magnetic properties'
