# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
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data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2332342'
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        Monoclinic
_chemical_formula_moiety         'C38 H58 Co Dy N2 O12'
_chemical_formula_sum            'C38 H58 Co Dy N2 O12'
_chemical_formula_weight         956.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.1016(11)
_cell_length_b                   10.6366(8)
_cell_length_c                   25.107(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.172(5)
_cell_angle_gamma                90
_cell_volume                     4108.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0863 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.8679.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24951
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.609
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3135
_reflns_number_total             3620
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.182
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+46.9221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
2.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.500000 0.65110(4) 0.250000 0.00997(12) Uani 1 2 d S T P . .
Co1 Co 0.500000 0.34592(11) 0.250000 0.0114(2) Uani 1 2 d S T P . .
O1 O 0.4482(2) 0.4705(3) 0.28589(15) 0.0111(8) Uani 1 1 d . . . . .
O2 O 0.4009(2) 0.3408(4) 0.18615(15) 0.0144(8) Uani 1 1 d . . . . .
O3 O 0.3836(2) 0.5518(4) 0.17848(15) 0.0127(8) Uani 1 1 d . . . . .
O4 O 0.5421(2) 0.7956(4) 0.32087(16) 0.0163(9) Uani 1 1 d . . . . .
O5 O 0.4408(2) 0.8938(4) 0.34942(16) 0.0172(9) Uani 1 1 d . . . . .
O6 O 0.6269(2) 0.7403(4) 0.23522(16) 0.0169(9) Uani 1 1 d . . . . .
H6 H 0.615881 0.794805 0.209869 0.025 Uiso 1 1 calc R U . . .
N1 N 0.4501(3) 0.2138(5) 0.2807(2) 0.0164(11) Uani 1 1 d . . . . .
C1 C 0.4374(3) 0.4526(6) 0.3365(2) 0.0127(12) Uani 1 1 d . . . . .
C2 C 0.4367(3) 0.5551(6) 0.3710(2) 0.0155(13) Uani 1 1 d . . . . .
H2 H 0.445508 0.637230 0.358829 0.019 Uiso 1 1 calc R U . . .
C3 C 0.4234(4) 0.5396(6) 0.4221(2) 0.0182(13) Uani 1 1 d . . . . .
H3 H 0.423155 0.611397 0.444606 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4104(4) 0.4214(6) 0.4418(2) 0.0205(14) Uani 1 1 d . . . . .
H4 H 0.401516 0.411787 0.477371 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4105(4) 0.3178(5) 0.4084(2) 0.0177(14) Uani 1 1 d . . . . .
H5 H 0.401395 0.236482 0.421255 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4239(3) 0.3303(5) 0.3560(2) 0.0129(12) Uani 1 1 d . . . . .
C7 C 0.4248(4) 0.2199(6) 0.3245(2) 0.0154(13) Uani 1 1 d . . . . .
H7 H 0.404939 0.144361 0.336891 0.018 Uiso 1 1 calc R U . . .
C8 C 0.4547(4) 0.0964(6) 0.2534(2) 0.0178(14) Uani 1 1 d . . . . .
H8A H 0.409827 0.092110 0.216684 0.021 Uiso 1 1 calc R U . . .
H8B H 0.446912 0.024474 0.276465 0.021 Uiso 1 1 calc R U . . .
C9 C 0.3634(3) 0.4420(5) 0.1620(2) 0.0108(12) Uani 1 1 d . . . . .
C10 C 0.2918(4) 0.4180(5) 0.1074(2) 0.0149(13) Uani 1 1 d . . . . .
C11 C 0.3370(4) 0.4202(7) 0.0612(2) 0.0254(16) Uani 1 1 d . . . . .
H11A H 0.367997 0.500000 0.062741 0.038 Uiso 1 1 calc R U . . .
H11B H 0.293307 0.411628 0.024792 0.038 Uiso 1 1 calc R U . . .
H11C H 0.378382 0.350379 0.066827 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2472(4) 0.2929(6) 0.1072(2) 0.0199(14) Uani 1 1 d . . . . .
H12A H 0.290088 0.225079 0.112640 0.030 Uiso 1 1 calc R U . . .
H12B H 0.202469 0.281416 0.071333 0.030 Uiso 1 1 calc R U . . .
H12C H 0.220145 0.291227 0.137355 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2258(4) 0.5240(6) 0.0983(3) 0.0255(15) Uani 1 1 d . . . . .
H13A H 0.196998 0.521620 0.127676 0.038 Uiso 1 1 calc R U . . .
H13B H 0.182297 0.513910 0.061877 0.038 Uiso 1 1 calc R U . . .
H13C H 0.255455 0.604888 0.099560 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5186(4) 0.8644(5) 0.3551(2) 0.0161(13) Uani 1 1 d . . . . .
C15 C 0.5891(4) 0.9068(5) 0.4074(2) 0.0178(13) Uani 1 1 d . . . . .
C16 C 0.5940(5) 0.8063(7) 0.4514(3) 0.043(2) Uani 1 1 d . . . . .
H16A H 0.537465 0.799150 0.458399 0.065 Uiso 1 1 calc R U . . .
H16B H 0.638413 0.829533 0.485956 0.065 Uiso 1 1 calc R U . . .
H16C H 0.609237 0.725454 0.438016 0.065 Uiso 1 1 calc R U . . .
C17 C 0.6764(4) 0.9142(7) 0.3965(3) 0.0388(19) Uani 1 1 d . . . . .
H17A H 0.690969 0.831910 0.384151 0.058 Uiso 1 1 calc R U . . .
H17B H 0.721000 0.938545 0.430866 0.058 Uiso 1 1 calc R U . . .
H17C H 0.673886 0.976899 0.367489 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5681(4) 1.0342(6) 0.4278(3) 0.0324(17) Uani 1 1 d . . . . .
H18A H 0.557705 1.095348 0.397309 0.049 Uiso 1 1 calc R U . . .
H18B H 0.617075 1.062205 0.458972 0.049 Uiso 1 1 calc R U . . .
H18C H 0.515937 1.026997 0.440089 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7167(4) 0.7329(9) 0.2598(3) 0.057(3) Uani 1 1 d . . . . .
H19A H 0.742030 0.677125 0.237741 0.086 Uiso 1 1 calc R U . . .
H19B H 0.728796 0.699486 0.297743 0.086 Uiso 1 1 calc R U . . .
H19C H 0.742239 0.816946 0.261317 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Co1 3.2461(12) . ?
Dy1 O1 2.375(4) . ?
Dy1 O1 2.375(4) 2_655 ?
Dy1 O3 2.421(4) 2_655 ?
Dy1 O3 2.421(4) . ?
Dy1 O4 2.297(4) 2_655 ?
Dy1 O4 2.297(4) . ?
Dy1 O6 2.379(4) 2_655 ?
Dy1 O6 2.379(4) . ?
Co1 O1 1.925(4) . ?
Co1 O1 1.925(4) 2_655 ?
Co1 O2 1.899(3) 2_655 ?
Co1 O2 1.899(3) . ?
Co1 N1 1.892(5) . ?
Co1 N1 1.892(5) 2_655 ?
O1 C1 1.346(6) . ?
O2 C9 1.295(7) . ?
O3 C9 1.250(7) . ?
O4 C14 1.268(7) . ?
O5 C14 1.259(7) . ?
O6 H6 0.8400 . ?
O6 C19 1.397(7) . ?
N1 C7 1.283(7) . ?
N1 C8 1.438(7) . ?
C1 C2 1.394(8) . ?
C1 C6 1.430(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(8) . ?
C6 C7 1.417(8) . ?
C7 H7 0.9500 . ?
C8 C8 1.517(11) 2_655 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.530(7) . ?
C10 C11 1.538(8) . ?
C10 C12 1.511(8) . ?
C10 C13 1.521(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.529(8) . ?
C15 C16 1.522(9) . ?
C15 C17 1.511(9) . ?
C15 C18 1.520(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Co1 36.02(9) . . ?
O1 Dy1 Co1 36.02(9) 2_655 . ?
O1 Dy1 O1 72.05(17) 2_655 . ?
O1 Dy1 O3 69.35(12) . 2_655 ?
O1 Dy1 O3 69.35(12) 2_655 . ?
O1 Dy1 O3 69.34(12) . . ?
O1 Dy1 O3 69.34(12) 2_655 2_655 ?
O1 Dy1 O6 81.35(13) 2_655 . ?
O1 Dy1 O6 142.73(13) . . ?
O1 Dy1 O6 81.35(13) . 2_655 ?
O1 Dy1 O6 142.73(13) 2_655 2_655 ?
O3 Dy1 Co1 64.14(9) . . ?
O3 Dy1 Co1 64.14(9) 2_655 . ?
O3 Dy1 O3 128.28(18) . 2_655 ?
O4 Dy1 Co1 131.99(10) . . ?
O4 Dy1 Co1 131.99(10) 2_655 . ?
O4 Dy1 O1 107.67(13) 2_655 2_655 ?
O4 Dy1 O1 141.15(13) 2_655 . ?
O4 Dy1 O1 107.66(13) . . ?
O4 Dy1 O1 141.15(13) . 2_655 ?
O4 Dy1 O3 74.37(13) 2_655 . ?
O4 Dy1 O3 148.54(13) 2_655 2_655 ?
O4 Dy1 O3 74.37(13) . 2_655 ?
O4 Dy1 O3 148.54(13) . . ?
O4 Dy1 O4 96.0(2) 2_655 . ?
O4 Dy1 O6 77.49(14) 2_655 2_655 ?
O4 Dy1 O6 71.50(13) 2_655 . ?
O4 Dy1 O6 77.49(14) . . ?
O4 Dy1 O6 71.50(13) . 2_655 ?
O6 Dy1 Co1 113.52(10) . . ?
O6 Dy1 Co1 113.52(10) 2_655 . ?
O6 Dy1 O3 124.78(13) 2_655 2_655 ?
O6 Dy1 O3 77.15(13) 2_655 . ?
O6 Dy1 O3 124.78(13) . . ?
O6 Dy1 O3 77.15(13) . 2_655 ?
O6 Dy1 O6 133.0(2) 2_655 . ?
O1 Co1 Dy1 46.50(11) 2_655 . ?
O1 Co1 Dy1 46.50(11) . . ?
O1 Co1 O1 93.0(2) 2_655 . ?
O2 Co1 Dy1 91.65(13) 2_655 . ?
O2 Co1 Dy1 91.65(13) . . ?
O2 Co1 O1 89.81(15) . 2_655 ?
O2 Co1 O1 92.47(16) 2_655 2_655 ?
O2 Co1 O1 89.81(15) 2_655 . ?
O2 Co1 O1 92.47(16) . . ?
O2 Co1 O2 176.7(3) . 2_655 ?
N1 Co1 Dy1 137.94(15) 2_655 . ?
N1 Co1 Dy1 137.94(15) . . ?
N1 Co1 O1 175.2(2) . 2_655 ?
N1 Co1 O1 91.46(18) . . ?
N1 Co1 O1 175.2(2) 2_655 . ?
N1 Co1 O1 91.47(18) 2_655 2_655 ?
N1 Co1 O2 89.21(18) 2_655 . ?
N1 Co1 O2 88.34(18) . . ?
N1 Co1 O2 89.21(18) . 2_655 ?
N1 Co1 O2 88.34(18) 2_655 2_655 ?
N1 Co1 N1 84.1(3) 2_655 . ?
Co1 O1 Dy1 97.47(15) . . ?
C1 O1 Dy1 129.1(3) . . ?
C1 O1 Co1 122.6(3) . . ?
C9 O2 Co1 122.1(4) . . ?
C9 O3 Dy1 136.3(3) . . ?
C14 O4 Dy1 146.4(4) . . ?
Dy1 O6 H6 113.3 . . ?
C19 O6 Dy1 137.1(4) . . ?
C19 O6 H6 109.5 . . ?
C7 N1 Co1 126.4(4) . . ?
C7 N1 C8 121.9(5) . . ?
C8 N1 Co1 111.2(4) . . ?
O1 C1 C2 120.2(5) . . ?
O1 C1 C6 121.8(5) . . ?
C2 C1 C6 117.9(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(6) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(6) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(5) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.3(5) . . ?
C5 C6 C7 118.3(5) . . ?
C7 C6 C1 122.4(5) . . ?
N1 C7 C6 125.3(5) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
N1 C8 C8 103.9(4) . 2_655 ?
N1 C8 H8A 111.0 . . ?
N1 C8 H8B 111.0 . . ?
C8 C8 H8A 111.0 2_655 . ?
C8 C8 H8B 111.0 2_655 . ?
H8A C8 H8B 109.0 . . ?
O2 C9 C10 113.9(5) . . ?
O3 C9 O2 125.5(5) . . ?
O3 C9 C10 120.5(5) . . ?
C9 C10 C11 105.9(4) . . ?
C12 C10 C9 112.4(5) . . ?
C12 C10 C11 109.9(5) . . ?
C12 C10 C13 110.0(5) . . ?
C13 C10 C9 108.6(5) . . ?
C13 C10 C11 109.9(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 C15 117.3(5) . . ?
O5 C14 O4 123.5(5) . . ?
O5 C14 C15 119.1(5) . . ?
C16 C15 C14 106.4(5) . . ?
C17 C15 C14 110.7(5) . . ?
C17 C15 C16 108.4(6) . . ?
C17 C15 C18 109.0(6) . . ?
C18 C15 C14 111.7(5) . . ?
C18 C15 C16 110.6(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
Dy1 Co1 O2 C9 -0.1(4) . . . . ?
Dy1 Co1 N1 C7 -24.5(6) . . . . ?
Dy1 Co1 N1 C8 163.9(3) . . . . ?
Dy1 O1 C1 C2 16.0(7) . . . . ?
Dy1 O1 C1 C6 -165.9(4) . . . . ?
Dy1 O3 C9 O2 8.0(9) . . . . ?
Dy1 O3 C9 C10 -168.7(3) . . . . ?
Dy1 O4 C14 O5 -18.7(10) . . . . ?
Dy1 O4 C14 C15 157.8(5) . . . . ?
Co1 O1 C1 C2 151.9(4) . . . . ?
Co1 O1 C1 C6 -30.1(6) . . . . ?
Co1 O2 C9 O3 -3.8(8) . . . . ?
Co1 O2 C9 C10 173.0(3) . . . . ?
Co1 N1 C7 C6 4.7(8) . . . . ?
Co1 N1 C8 C8 42.2(6) . . . 2_655 ?
O1 Co1 O2 C9 46.5(4) . . . . ?
O1 Co1 O2 C9 -46.5(4) 2_655 . . . ?
O1 Co1 N1 C7 -22.7(5) . . . . ?
O1 Co1 N1 C8 165.7(4) . . . . ?
O1 C1 C2 C3 178.2(5) . . . . ?
O1 C1 C6 C5 -178.1(5) . . . . ?
O1 C1 C6 C7 2.8(8) . . . . ?
O2 Co1 N1 C7 67.1(5) 2_655 . . . ?
O2 Co1 N1 C7 -115.1(5) . . . . ?
O2 Co1 N1 C8 73.2(4) . . . . ?
O2 Co1 N1 C8 -104.6(4) 2_655 . . . ?
O2 C9 C10 C11 -89.7(6) . . . . ?
O2 C9 C10 C12 30.4(7) . . . . ?
O2 C9 C10 C13 152.3(5) . . . . ?
O3 C9 C10 C11 87.3(6) . . . . ?
O3 C9 C10 C12 -152.6(5) . . . . ?
O3 C9 C10 C13 -30.7(7) . . . . ?
O4 C14 C15 C16 -89.6(7) . . . . ?
O4 C14 C15 C17 28.0(7) . . . . ?
O4 C14 C15 C18 149.7(6) . . . . ?
O5 C14 C15 C16 87.0(7) . . . . ?
O5 C14 C15 C17 -155.4(6) . . . . ?
O5 C14 C15 C18 -33.7(8) . . . . ?
N1 Co1 O2 C9 -138.0(4) 2_655 . . . ?
N1 Co1 O2 C9 137.9(4) . . . . ?
N1 Co1 N1 C7 155.5(6) 2_655 . . . ?
N1 Co1 N1 C8 -16.1(3) 2_655 . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C1 C6 C7 N1 11.2(9) . . . . ?
C2 C1 C6 C5 0.0(8) . . . . ?
C2 C1 C6 C7 -179.1(5) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C4 C5 C6 C1 -0.2(8) . . . . ?
C4 C5 C6 C7 178.9(5) . . . . ?
C5 C6 C7 N1 -167.8(5) . . . . ?
C6 C1 C2 C3 0.0(8) . . . . ?
C7 N1 C8 C8 -129.9(6) . . . 2_655 ?
C8 N1 C7 C6 175.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2332344'
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        Monoclinic
_chemical_formula_moiety         'C38 H58 Co N2 O12 Tb'
_chemical_formula_sum            'C38 H58 Co N2 O12 Tb'
_chemical_formula_weight         952.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.1293(10)
_cell_length_b                   10.6538(10)
_cell_length_c                   25.171(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.014(3)
_cell_angle_gamma                90
_cell_volume                     4136.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      2.324
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0754 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.7802.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.602
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3531
_reflns_number_total             3647
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.632
_refine_diff_density_min         -3.319
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.454
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+87.7906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C5(H5), C2(H2), C4(H4)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C)
2.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.500000 0.34814(5) 0.750000 0.01293(15) Uani 1 2 d S T P . .
Co1 Co 0.500000 0.65423(14) 0.750000 0.0166(3) Uani 1 2 d S T P . .
O2 O 0.5990(3) 0.6609(5) 0.81383(19) 0.0183(10) Uani 1 1 d . . . . .
O1 O 0.5519(3) 0.5294(4) 0.71384(19) 0.0155(10) Uani 1 1 d . . . . .
O5 O 0.5595(3) 0.1060(5) 0.6502(2) 0.0208(11) Uani 1 1 d . . . . .
O3 O 0.6164(3) 0.4488(5) 0.82168(19) 0.0171(10) Uani 1 1 d . . . . .
O4 O 0.4576(3) 0.2019(5) 0.6792(2) 0.0210(11) Uani 1 1 d . . . . .
O6 O 0.3726(3) 0.2580(5) 0.7650(2) 0.0218(11) Uani 1 1 d . . . . .
H6 H 0.382471 0.215830 0.794404 0.033 Uiso 1 1 calc R U . . .
N1 N 0.5497(4) 0.7875(6) 0.7193(2) 0.0206(14) Uani 1 1 d . . . . .
C9 C 0.6365(4) 0.5587(7) 0.8380(3) 0.0159(14) Uani 1 1 d . . . . .
C12 C 0.6627(5) 0.5806(8) 0.9385(3) 0.0280(18) Uani 1 1 d . . . . .
H12A H 0.622457 0.651581 0.933199 0.042 Uiso 1 1 calc R U . . .
H12B H 0.706258 0.587721 0.974892 0.042 Uiso 1 1 calc R U . . .
H12C H 0.630561 0.501907 0.936790 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7081(4) 0.5815(6) 0.8925(3) 0.0150(14) Uani 1 1 d . . . . .
C7 C 0.5753(5) 0.7809(7) 0.6760(3) 0.0210(16) Uani 1 1 d . . . . .
H7 H 0.595965 0.856186 0.664026 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5446(5) 0.9078(7) 0.7466(3) 0.0194(15) Uani 1 1 d . . . . .
H8A H 0.552315 0.979122 0.723314 0.023 Uiso 1 1 calc R U . . .
H8B H 0.589330 0.912922 0.783175 0.023 Uiso 1 1 calc R U . . .
C3 C 0.5766(5) 0.4612(7) 0.5782(3) 0.0206(16) Uani 1 1 d . . . . .
H3 H 0.576735 0.389468 0.555788 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5896(5) 0.6816(6) 0.5918(3) 0.0184(15) Uani 1 1 d . . . . .
H5 H 0.599151 0.762434 0.578798 0.022 Uiso 1 1 calc R U . . .
C1 C 0.5627(4) 0.5470(7) 0.6637(3) 0.0158(14) Uani 1 1 d . . . . .
C14 C 0.4819(5) 0.1336(7) 0.6444(3) 0.0212(16) Uani 1 1 d . . . . .
C15 C 0.4105(5) 0.0921(7) 0.5920(3) 0.0226(17) Uani 1 1 d . . . . .
C2 C 0.5634(4) 0.4457(7) 0.6293(3) 0.0190(15) Uani 1 1 d . . . . .
H2 H 0.554441 0.363641 0.641352 0.023 Uiso 1 1 calc R U . . .
C13 C 0.7745(5) 0.4761(7) 0.9018(3) 0.0290(19) Uani 1 1 d . . . . .
H13A H 0.745522 0.395318 0.902005 0.043 Uiso 1 1 calc R U . . .
H13B H 0.818854 0.488413 0.937447 0.043 Uiso 1 1 calc R U . . .
H13C H 0.801826 0.476657 0.871737 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7529(5) 0.7071(8) 0.8928(3) 0.0265(17) Uani 1 1 d . . . . .
H11A H 0.778981 0.709659 0.862230 0.040 Uiso 1 1 calc R U . . .
H11B H 0.798334 0.717649 0.928229 0.040 Uiso 1 1 calc R U . . .
H11C H 0.710431 0.775025 0.888267 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5757(4) 0.6714(7) 0.6440(3) 0.0177(15) Uani 1 1 d . . . . .
C4 C 0.5899(5) 0.5785(7) 0.5584(3) 0.0221(16) Uani 1 1 d . . . . .
H4 H 0.598903 0.587873 0.523022 0.027 Uiso 1 1 calc R U . . .
C17 C 0.4324(6) -0.0348(8) 0.5719(4) 0.039(2) Uani 1 1 d . . . . .
H17A H 0.486362 -0.028046 0.561663 0.058 Uiso 1 1 calc R U . . .
H17B H 0.385297 -0.061214 0.539528 0.058 Uiso 1 1 calc R U . . .
H17C H 0.439766 -0.096781 0.601717 0.058 Uiso 1 1 calc R U . . .
C18 C 0.3233(6) 0.0853(9) 0.6027(4) 0.040(2) Uani 1 1 d . . . . .
H18A H 0.325192 0.022160 0.631353 0.060 Uiso 1 1 calc R U . . .
H18B H 0.278848 0.061988 0.568335 0.060 Uiso 1 1 calc R U . . .
H18C H 0.309091 0.167351 0.615358 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4076(8) 0.1926(9) 0.5487(4) 0.050(3) Uani 1 1 d . . . . .
H16A H 0.394005 0.273830 0.562419 0.074 Uiso 1 1 calc R U . . .
H16B H 0.362787 0.171342 0.514203 0.074 Uiso 1 1 calc R U . . .
H16C H 0.464049 0.197467 0.541559 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2826(6) 0.2613(13) 0.7386(5) 0.061(4) Uani 1 1 d . . . . .
H19A H 0.271985 0.260129 0.698186 0.091 Uiso 1 1 calc R U . . .
H19B H 0.258087 0.338017 0.749273 0.091 Uiso 1 1 calc R U . . .
H19C H 0.255193 0.187885 0.749822 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Co1 3.2610(15) . ?
Tb1 O1 2.388(5) 2_656 ?
Tb1 O1 2.388(5) . ?
Tb1 O3 2.439(5) . ?
Tb1 O3 2.439(5) 2_656 ?
Tb1 O4 2.314(5) . ?
Tb1 O4 2.314(5) 2_656 ?
Tb1 O6 2.397(5) . ?
Tb1 O6 2.397(5) 2_656 ?
Co1 O2 1.906(5) 2_656 ?
Co1 O2 1.906(5) . ?
Co1 O1 1.935(5) 2_656 ?
Co1 O1 1.935(5) . ?
Co1 N1 1.902(6) . ?
Co1 N1 1.902(6) 2_656 ?
O2 C9 1.307(9) . ?
O1 C1 1.337(8) . ?
O5 C14 1.253(9) . ?
O3 C9 1.251(9) . ?
O4 C14 1.285(9) . ?
O6 H6 0.8400 . ?
O6 C19 1.409(10) . ?
N1 C7 1.277(10) . ?
N1 C8 1.469(9) . ?
C9 C10 1.533(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.540(10) . ?
C10 C13 1.523(10) . ?
C10 C11 1.520(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.418(10) . ?
C8 C8 1.498(15) 2_656 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C2 1.375(10) . ?
C3 C4 1.383(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(10) . ?
C5 C4 1.384(10) . ?
C1 C2 1.385(10) . ?
C1 C6 1.451(10) . ?
C14 C15 1.540(10) . ?
C15 C17 1.520(11) . ?
C15 C18 1.511(12) . ?
C15 C16 1.519(11) . ?
C2 H2 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 H4 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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 Tb1 Co1 36.04(11) 2_656 . ?
O1 Tb1 Co1 36.04(11) . . ?
O1 Tb1 O1 72.1(2) . 2_656 ?
O1 Tb1 O3 69.02(16) 2_656 . ?
O1 Tb1 O3 69.32(16) 2_656 2_656 ?
O1 Tb1 O3 69.32(16) . . ?
O1 Tb1 O3 69.03(16) . 2_656 ?
O1 Tb1 O6 81.47(17) 2_656 . ?
O1 Tb1 O6 142.78(17) 2_656 2_656 ?
O1 Tb1 O6 142.78(17) . . ?
O1 Tb1 O6 81.47(17) . 2_656 ?
O3 Tb1 Co1 63.91(12) 2_656 . ?
O3 Tb1 Co1 63.91(11) . . ?
O3 Tb1 O3 127.8(2) 2_656 . ?
O4 Tb1 Co1 132.31(13) 2_656 . ?
O4 Tb1 Co1 132.30(13) . . ?
O4 Tb1 O1 107.97(17) . . ?
O4 Tb1 O1 141.26(17) 2_656 . ?
O4 Tb1 O1 141.26(17) . 2_656 ?
O4 Tb1 O1 107.96(17) 2_656 2_656 ?
O4 Tb1 O3 74.70(17) 2_656 . ?
O4 Tb1 O3 74.70(17) . 2_656 ?
O4 Tb1 O3 148.85(17) 2_656 2_656 ?
O4 Tb1 O3 148.86(17) . . ?
O4 Tb1 O4 95.4(3) 2_656 . ?
O4 Tb1 O6 71.52(17) . 2_656 ?
O4 Tb1 O6 77.15(18) . . ?
O4 Tb1 O6 71.52(17) 2_656 . ?
O4 Tb1 O6 77.15(18) 2_656 2_656 ?
O6 Tb1 Co1 113.62(13) . . ?
O6 Tb1 Co1 113.62(13) 2_656 . ?
O6 Tb1 O3 124.71(17) . . ?
O6 Tb1 O3 124.71(17) 2_656 2_656 ?
O6 Tb1 O3 77.46(17) . 2_656 ?
O6 Tb1 O3 77.47(17) 2_656 . ?
O6 Tb1 O6 132.8(3) . 2_656 ?
O2 Co1 Tb1 92.13(16) 2_656 . ?
O2 Co1 Tb1 92.13(16) . . ?
O2 Co1 O2 175.7(3) 2_656 . ?
O2 Co1 O1 90.0(2) 2_656 . ?
O2 Co1 O1 92.9(2) . . ?
O2 Co1 O1 90.0(2) . 2_656 ?
O2 Co1 O1 92.9(2) 2_656 2_656 ?
O1 Co1 Tb1 46.58(14) 2_656 . ?
O1 Co1 Tb1 46.57(14) . . ?
O1 Co1 O1 93.2(3) . 2_656 ?
N1 Co1 Tb1 138.3(2) 2_656 . ?
N1 Co1 Tb1 138.3(2) . . ?
N1 Co1 O2 88.8(2) 2_656 . ?
N1 Co1 O2 88.8(2) . 2_656 ?
N1 Co1 O2 88.1(2) 2_656 2_656 ?
N1 Co1 O2 88.1(2) . . ?
N1 Co1 O1 91.7(2) . . ?
N1 Co1 O1 91.7(2) 2_656 2_656 ?
N1 Co1 O1 174.8(2) . 2_656 ?
N1 Co1 O1 174.8(2) 2_656 . ?
N1 Co1 N1 83.5(4) . 2_656 ?
C9 O2 Co1 121.4(4) . . ?
Co1 O1 Tb1 97.38(19) . . ?
C1 O1 Tb1 129.1(4) . . ?
C1 O1 Co1 122.8(4) . . ?
C9 O3 Tb1 136.4(4) . . ?
C14 O4 Tb1 145.7(5) . . ?
Tb1 O6 H6 113.7 . . ?
C19 O6 Tb1 136.7(5) . . ?
C19 O6 H6 109.5 . . ?
C7 N1 Co1 125.9(5) . . ?
C7 N1 C8 121.6(6) . . ?
C8 N1 Co1 111.9(5) . . ?
O2 C9 C10 114.2(6) . . ?
O3 C9 O2 125.9(6) . . ?
O3 C9 C10 119.8(6) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C9 C10 C12 105.9(6) . . ?
C13 C10 C9 109.3(6) . . ?
C13 C10 C12 110.4(6) . . ?
C11 C10 C9 112.1(6) . . ?
C11 C10 C12 109.4(6) . . ?
C11 C10 C13 109.6(6) . . ?
N1 C7 H7 117.1 . . ?
N1 C7 C6 125.9(7) . . ?
C6 C7 H7 117.1 . . ?
N1 C8 C8 103.9(5) . 2_656 ?
N1 C8 H8A 111.0 . . ?
N1 C8 H8B 111.0 . . ?
C8 C8 H8A 111.0 2_656 . ?
C8 C8 H8B 111.0 2_656 . ?
H8A C8 H8B 109.0 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(7) . . ?
C4 C3 H3 119.1 . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.5(6) . . ?
O1 C1 C2 120.5(6) . . ?
O1 C1 C6 121.5(6) . . ?
C2 C1 C6 118.0(6) . . ?
O5 C14 O4 123.2(7) . . ?
O5 C14 C15 120.1(7) . . ?
O4 C14 C15 116.5(7) . . ?
C17 C15 C14 110.6(7) . . ?
C18 C15 C14 111.2(7) . . ?
C18 C15 C17 109.6(7) . . ?
C18 C15 C16 109.1(8) . . ?
C16 C15 C14 105.8(6) . . ?
C16 C15 C17 110.5(7) . . ?
C3 C2 C1 121.5(7) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C6 C1 122.2(6) . . ?
C5 C6 C7 119.8(6) . . ?
C5 C6 C1 118.0(6) . . ?
C3 C4 C5 118.1(7) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 C2 -15.7(9) . . . . ?
Tb1 O1 C1 C6 165.5(5) . . . . ?
Tb1 O3 C9 O2 -7.6(11) . . . . ?
Tb1 O3 C9 C10 168.9(4) . . . . ?
Tb1 O4 C14 O5 19.8(13) . . . . ?
Tb1 O4 C14 C15 -156.5(6) . . . . ?
Co1 O2 C9 O3 3.6(10) . . . . ?
Co1 O2 C9 C10 -173.0(4) . . . . ?
Co1 O1 C1 C2 -151.7(5) . . . . ?
Co1 O1 C1 C6 29.4(8) . . . . ?
Co1 N1 C7 C6 -3.5(11) . . . . ?
Co1 N1 C8 C8 -42.1(7) . . . 2_656 ?
O2 C9 C10 C12 89.0(7) . . . . ?
O2 C9 C10 C13 -152.0(6) . . . . ?
O2 C9 C10 C11 -30.2(8) . . . . ?
O1 C1 C2 C3 -178.3(6) . . . . ?
O1 C1 C6 C7 -1.8(10) . . . . ?
O1 C1 C6 C5 177.8(6) . . . . ?
O5 C14 C15 C17 34.4(10) . . . . ?
O5 C14 C15 C18 156.4(7) . . . . ?
O5 C14 C15 C16 -85.3(9) . . . . ?
O3 C9 C10 C12 -87.9(8) . . . . ?
O3 C9 C10 C13 31.1(9) . . . . ?
O3 C9 C10 C11 152.9(7) . . . . ?
O4 C14 C15 C17 -149.3(7) . . . . ?
O4 C14 C15 C18 -27.2(9) . . . . ?
O4 C14 C15 C16 91.1(9) . . . . ?
N1 C7 C6 C5 167.7(7) . . . . ?
N1 C7 C6 C1 -12.7(11) . . . . ?
C7 N1 C8 C8 130.1(8) . . . 2_656 ?
C8 N1 C7 C6 -174.5(7) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C2 C1 C6 C7 179.4(7) . . . . ?
C2 C1 C6 C5 -1.0(10) . . . . ?
C6 C5 C4 C3 -0.6(11) . . . . ?
C6 C1 C2 C3 0.6(10) . . . . ?
C4 C3 C2 C1 -0.1(11) . . . . ?
C4 C5 C6 C7 -179.3(7) . . . . ?
C4 C5 C6 C1 1.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 2332345'
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        Monoclinic
_chemical_formula_moiety         'C38 H58 Co Er N2 O12'
_chemical_formula_sum            'C38 H58 Co Er N2 O12'
_chemical_formula_weight         961.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.1225(11)
_cell_length_b                   10.6783(11)
_cell_length_c                   25.104(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.219(3)
_cell_angle_gamma                90
_cell_volume                     4128.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.834
_cell_measurement_theta_min      2.319
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    2.482
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0869 before and 0.0593 after correction. The Ratio of minimum to maximum transmission is 0.7696. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.603
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3413
_reflns_number_total             3640
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+28.8258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C4(H4), C3(H3), C2(H2)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C18(H18A,H18B,
 H18C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C)
2.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.500000 0.35277(3) 0.750000 0.01268(9) Uani 1 2 d S T P . .
Co1 Co 0.500000 0.65536(8) 0.750000 0.01538(18) Uani 1 2 d S T P . .
O2 O 0.59895(19) 0.6608(3) 0.81392(11) 0.0173(6) Uani 1 1 d . . . . .
O1 O 0.44828(18) 0.5302(3) 0.78602(11) 0.0150(6) Uani 1 1 d . . . . .
O4 O 0.45808(19) 0.2087(3) 0.68014(12) 0.0192(7) Uani 1 1 d . . . . .
O5 O 0.5596(2) 0.1098(3) 0.65215(13) 0.0213(7) Uani 1 1 d . . . . .
O3 O 0.61597(19) 0.4496(3) 0.82191(12) 0.0174(7) Uani 1 1 d . . . . .
O6 O 0.37394(19) 0.2659(3) 0.76447(12) 0.0204(7) Uani 1 1 d . . . . .
H6 H 0.384281 0.210647 0.789376 0.031 Uiso 1 1 calc R U . . .
N1 N 0.4496(2) 0.7877(3) 0.78078(15) 0.0187(8) Uani 1 1 d . . . . .
C9 C 0.6360(3) 0.5594(4) 0.83804(17) 0.0163(9) Uani 1 1 d . . . . .
C10 C 0.7081(3) 0.5826(4) 0.89304(17) 0.0159(9) Uani 1 1 d . . . . .
C7 C 0.4242(3) 0.7821(4) 0.82399(18) 0.0200(10) Uani 1 1 d . . . . .
H7 H 0.403951 0.857333 0.836108 0.024 Uiso 1 1 calc R U . . .
C1 C 0.4371(3) 0.5478(4) 0.83655(17) 0.0131(9) Uani 1 1 d . . . . .
C15 C 0.4108(3) 0.0952(4) 0.59370(18) 0.0220(11) Uani 1 1 d . . . . .
C5 C 0.4096(3) 0.6822(4) 0.90796(19) 0.0211(10) Uani 1 1 d . . . . .
H5 H 0.399100 0.762976 0.920445 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4237(3) 0.6706(4) 0.85596(17) 0.0164(9) Uani 1 1 d . . . . .
C11 C 0.7533(3) 0.7080(5) 0.8934(2) 0.0256(11) Uani 1 1 d . . . . .
H11A H 0.780041 0.709866 0.863083 0.038 Uiso 1 1 calc R U . . .
H11B H 0.798184 0.719020 0.929180 0.038 Uiso 1 1 calc R U . . .
H11C H 0.710613 0.775787 0.888141 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4103(3) 0.5801(4) 0.94188(19) 0.0233(11) Uani 1 1 d . . . . .
H4 H 0.401964 0.590309 0.977527 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4235(3) 0.4622(4) 0.92264(18) 0.0210(10) Uani 1 1 d . . . . .
H3 H 0.423574 0.390886 0.945278 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7745(3) 0.4775(5) 0.9024(2) 0.0304(12) Uani 1 1 d . . . . .
H13A H 0.745544 0.396948 0.902835 0.046 Uiso 1 1 calc R U . . .
H13B H 0.819132 0.490051 0.938219 0.046 Uiso 1 1 calc R U . . .
H13C H 0.801629 0.477729 0.872273 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6631(3) 0.5818(5) 0.93910(19) 0.0299(12) Uani 1 1 d . . . . .
H12A H 0.621535 0.651197 0.933063 0.045 Uiso 1 1 calc R U . . .
H12B H 0.706713 0.591526 0.975511 0.045 Uiso 1 1 calc R U . . .
H12C H 0.632332 0.502305 0.938099 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4819(3) 0.1387(4) 0.64591(17) 0.0218(10) Uani 1 1 d . . . . .
C2 C 0.4367(3) 0.4468(4) 0.87124(18) 0.0197(10) Uani 1 1 d . . . . .
H2 H 0.445596 0.364904 0.859227 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4323(4) -0.0321(5) 0.5742(2) 0.0398(14) Uani 1 1 d . . . . .
H18A H 0.486194 -0.026202 0.563753 0.060 Uiso 1 1 calc R U . . .
H18B H 0.384899 -0.059054 0.541793 0.060 Uiso 1 1 calc R U . . .
H18C H 0.439833 -0.093202 0.604363 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4544(3) 0.9062(4) 0.75310(19) 0.0187(10) Uani 1 1 d . . . . .
H8A H 0.446193 0.977841 0.776058 0.022 Uiso 1 1 calc R U . . .
H8B H 0.409903 0.910304 0.716223 0.022 Uiso 1 1 calc R U . . .
C17 C 0.3228(4) 0.0879(6) 0.6048(2) 0.0413(14) Uani 1 1 d . . . . .
H17A H 0.326038 0.027652 0.634848 0.062 Uiso 1 1 calc R U . . .
H17B H 0.278511 0.060623 0.570884 0.062 Uiso 1 1 calc R U . . .
H17C H 0.307367 0.170572 0.615907 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4055(5) 0.1945(5) 0.5498(2) 0.0481(17) Uani 1 1 d . . . . .
H16A H 0.394253 0.276193 0.564070 0.072 Uiso 1 1 calc R U . . .
H16B H 0.358165 0.174071 0.516139 0.072 Uiso 1 1 calc R U . . .
H16C H 0.460461 0.197630 0.540637 0.072 Uiso 1 1 calc R U . . .
C19 C 0.2838(3) 0.2787(7) 0.7410(3) 0.057(2) Uani 1 1 d . . . . .
H19A H 0.271076 0.307957 0.702397 0.086 Uiso 1 1 calc R U . . .
H19B H 0.261604 0.339467 0.762647 0.086 Uiso 1 1 calc R U . . .
H19C H 0.255712 0.197448 0.741492 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Co1 3.2312(10) . ?
Er1 O1 2.355(3) 2_656 ?
Er1 O1 2.355(3) . ?
Er1 O4 2.280(3) . ?
Er1 O4 2.280(3) 2_656 ?
Er1 O3 2.413(3) 2_656 ?
Er1 O3 2.413(3) . ?
Er1 O6 2.358(3) . ?
Er1 O6 2.358(3) 2_656 ?
Co1 O2 1.899(3) . ?
Co1 O2 1.899(3) 2_656 ?
Co1 O1 1.936(3) 2_656 ?
Co1 O1 1.936(3) . ?
Co1 N1 1.904(4) . ?
Co1 N1 1.904(4) 2_656 ?
O2 C9 1.297(5) . ?
O1 C1 1.346(5) . ?
O4 C14 1.281(5) . ?
O5 C14 1.255(6) . ?
O3 C9 1.251(5) . ?
O6 H6 0.8400 . ?
O6 C19 1.404(6) . ?
N1 C7 1.269(6) . ?
N1 C8 1.457(6) . ?
C9 C10 1.539(6) . ?
C10 C11 1.523(6) . ?
C10 C13 1.521(6) . ?
C10 C12 1.536(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.438(6) . ?
C1 C6 1.437(6) . ?
C1 C2 1.387(6) . ?
C15 C14 1.535(6) . ?
C15 C18 1.520(7) . ?
C15 C17 1.527(7) . ?
C15 C16 1.514(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(6) . ?
C5 C4 1.381(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.387(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.378(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2 H2 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 C8 1.524(9) 2_656 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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 Er1 Co1 36.46(7) 2_656 . ?
O1 Er1 Co1 36.46(7) . . ?
O1 Er1 O1 72.92(14) 2_656 . ?
O1 Er1 O3 69.65(10) 2_656 2_656 ?
O1 Er1 O3 70.05(10) . 2_656 ?
O1 Er1 O3 70.05(10) 2_656 . ?
O1 Er1 O3 69.65(10) . . ?
O1 Er1 O6 80.67(11) . . ?
O1 Er1 O6 80.67(11) 2_656 2_656 ?
O1 Er1 O6 142.63(10) 2_656 . ?
O1 Er1 O6 142.63(10) . 2_656 ?
O4 Er1 Co1 132.44(8) . . ?
O4 Er1 Co1 132.44(8) 2_656 . ?
O4 Er1 O1 141.26(10) . . ?
O4 Er1 O1 107.78(10) 2_656 . ?
O4 Er1 O1 107.78(10) . 2_656 ?
O4 Er1 O1 141.26(10) 2_656 2_656 ?
O4 Er1 O4 95.13(15) . 2_656 ?
O4 Er1 O3 74.09(10) . 2_656 ?
O4 Er1 O3 74.09(10) 2_656 . ?
O4 Er1 O3 148.44(11) 2_656 2_656 ?
O4 Er1 O3 148.43(11) . . ?
O4 Er1 O6 71.88(11) . 2_656 ?
O4 Er1 O6 77.31(11) 2_656 2_656 ?
O4 Er1 O6 71.88(11) 2_656 . ?
O4 Er1 O6 77.31(11) . . ?
O3 Er1 Co1 64.64(7) 2_656 . ?
O3 Er1 Co1 64.64(7) . . ?
O3 Er1 O3 129.28(14) 2_656 . ?
O6 Er1 Co1 113.16(8) 2_656 . ?
O6 Er1 Co1 113.16(8) . . ?
O6 Er1 O3 124.43(10) 2_656 2_656 ?
O6 Er1 O3 76.79(10) 2_656 . ?
O6 Er1 O3 76.79(10) . 2_656 ?
O6 Er1 O3 124.43(10) . . ?
O6 Er1 O6 133.68(16) . 2_656 ?
O2 Co1 Er1 91.75(9) 2_656 . ?
O2 Co1 Er1 91.75(9) . . ?
O2 Co1 O2 176.51(19) 2_656 . ?
O2 Co1 O1 92.61(12) . 2_656 ?
O2 Co1 O1 92.61(12) 2_656 . ?
O2 Co1 O1 89.80(12) 2_656 2_656 ?
O2 Co1 O1 89.80(12) . . ?
O2 Co1 N1 89.26(14) . . ?
O2 Co1 N1 88.14(14) . 2_656 ?
O2 Co1 N1 88.14(14) 2_656 . ?
O2 Co1 N1 89.26(14) 2_656 2_656 ?
O1 Co1 Er1 46.32(8) . . ?
O1 Co1 Er1 46.32(9) 2_656 . ?
O1 Co1 O1 92.63(17) 2_656 . ?
N1 Co1 Er1 137.91(12) . . ?
N1 Co1 Er1 137.91(12) 2_656 . ?
N1 Co1 O1 91.62(14) . . ?
N1 Co1 O1 175.35(15) 2_656 . ?
N1 Co1 O1 91.62(14) 2_656 2_656 ?
N1 Co1 O1 175.36(15) . 2_656 ?
N1 Co1 N1 84.2(2) 2_656 . ?
C9 O2 Co1 121.6(3) . . ?
Co1 O1 Er1 97.22(12) . . ?
C1 O1 Er1 129.5(3) . . ?
C1 O1 Co1 122.7(3) . . ?
C14 O4 Er1 146.2(3) . . ?
C9 O3 Er1 135.4(3) . . ?
Er1 O6 H6 113.6 . . ?
C19 O6 Er1 136.9(3) . . ?
C19 O6 H6 109.5 . . ?
C7 N1 Co1 126.6(3) . . ?
C7 N1 C8 121.6(4) . . ?
C8 N1 Co1 111.2(3) . . ?
O2 C9 C10 113.9(4) . . ?
O3 C9 O2 126.4(4) . . ?
O3 C9 C10 119.7(4) . . ?
C11 C10 C9 112.3(4) . . ?
C11 C10 C12 109.4(4) . . ?
C13 C10 C9 109.3(4) . . ?
C13 C10 C11 109.5(4) . . ?
C13 C10 C12 110.3(4) . . ?
C12 C10 C9 106.0(4) . . ?
N1 C7 H7 117.5 . . ?
N1 C7 C6 124.9(4) . . ?
C6 C7 H7 117.5 . . ?
O1 C1 C6 121.5(4) . . ?
O1 C1 C2 120.7(4) . . ?
C2 C1 C6 117.8(4) . . ?
C18 C15 C14 111.2(4) . . ?
C18 C15 C17 109.1(4) . . ?
C17 C15 C14 111.0(4) . . ?
C16 C15 C14 106.1(4) . . ?
C16 C15 C18 111.2(4) . . ?
C16 C15 C17 108.3(5) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(4) . . ?
C1 C6 C7 122.7(4) . . ?
C5 C6 C7 118.6(4) . . ?
C5 C6 C1 118.7(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.4(4) . . ?
C3 C4 H4 120.8 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C14 C15 116.9(4) . . ?
O5 C14 O4 123.1(4) . . ?
O5 C14 C15 119.9(4) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2 119.1 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C8 C8 103.8(3) . 2_656 ?
N1 C8 H8A 111.0 . . ?
N1 C8 H8B 111.0 . . ?
C8 C8 H8A 111.0 2_656 . ?
C8 C8 H8B 111.0 2_656 . ?
H8A C8 H8B 109.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
Er1 Co1 O2 C9 -0.2(3) . . . . ?
Er1 O1 C1 C6 165.6(3) . . . . ?
Er1 O1 C1 C2 -15.6(5) . . . . ?
Er1 O4 C14 O5 18.6(8) . . . . ?
Er1 O4 C14 C15 -158.2(4) . . . . ?
Er1 O3 C9 O2 -7.5(7) . . . . ?
Er1 O3 C9 C10 169.3(3) . . . . ?
Co1 O2 C9 O3 3.9(6) . . . . ?
Co1 O2 C9 C10 -173.0(3) . . . . ?
Co1 O1 C1 C6 29.5(5) . . . . ?
Co1 O1 C1 C2 -151.8(3) . . . . ?
Co1 N1 C7 C6 -4.4(7) . . . . ?
Co1 N1 C8 C8 -42.5(4) . . . 2_656 ?
O2 C9 C10 C11 -30.0(5) . . . . ?
O2 C9 C10 C13 -151.8(4) . . . . ?
O2 C9 C10 C12 89.3(5) . . . . ?
O1 Co1 O2 C9 -46.6(3) 2_656 . . . ?
O1 Co1 O2 C9 46.1(3) . . . . ?
O1 C1 C6 C7 -2.2(6) . . . . ?
O1 C1 C6 C5 177.8(4) . . . . ?
O1 C1 C2 C3 -178.6(4) . . . . ?
O3 C9 C10 C11 152.8(4) . . . . ?
O3 C9 C10 C13 31.0(6) . . . . ?
O3 C9 C10 C12 -87.9(5) . . . . ?
N1 Co1 O2 C9 -138.1(3) 2_656 . . . ?
N1 Co1 O2 C9 137.7(3) . . . . ?
N1 C7 C6 C1 -11.8(7) . . . . ?
N1 C7 C6 C5 168.2(4) . . . . ?
C7 N1 C8 C8 129.7(5) . . . 2_656 ?
C5 C4 C3 C2 0.7(7) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
C6 C5 C4 C3 -1.6(7) . . . . ?
C4 C5 C6 C7 -178.3(4) . . . . ?
C4 C5 C6 C1 1.7(7) . . . . ?
C4 C3 C2 C1 -0.1(7) . . . . ?
C2 C1 C6 C7 179.0(4) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
C18 C15 C14 O4 -149.7(4) . . . . ?
C18 C15 C14 O5 33.4(6) . . . . ?
C8 N1 C7 C6 -175.2(4) . . . . ?
C17 C15 C14 O4 -28.0(6) . . . . ?
C17 C15 C14 O5 155.0(4) . . . . ?
C16 C15 C14 O4 89.4(5) . . . . ?
C16 C15 C14 O5 -87.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 2332343'
loop_
_audit_author_name
_audit_author_address
'Joydeb Goura'
;University of Delhi
India
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        Monoclinic
_chemical_formula_moiety         'C38 H58 Co Ho N2 O12'
_chemical_formula_sum            'C38 H58 Co Ho N2 O12'
_chemical_formula_weight         958.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.1250(10)
_cell_length_b                   10.6664(10)
_cell_length_c                   25.1229(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.197(3)
_cell_angle_gamma                90
_cell_volume                     4127.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.324
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.366
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0673 before and 0.0477 after correction. The Ratio of minimum to maximum transmission is 0.8636. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32055
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.604
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3505
_reflns_number_total             3638
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+22.0093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C7(H7), C4(H4), C2(H2)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C13(H13A,H13B,H13C), C12(H12A,H12B,
 H12C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
2.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.500000 0.64915(2) 0.250000 0.00965(7) Uani 1 2 d S T P . .
Co1 Co 0.500000 0.34543(6) 0.250000 0.01113(12) Uani 1 2 d S T P . .
O2 O 0.40118(13) 0.3405(2) 0.18612(8) 0.0137(4) Uani 1 1 d . . . . .
O1 O 0.55182(13) 0.47036(19) 0.21412(8) 0.0126(4) Uani 1 1 d . . . . .
O3 O 0.38395(13) 0.5509(2) 0.17816(8) 0.0136(4) Uani 1 1 d . . . . .
O5 O 0.44080(14) 0.8914(2) 0.34878(9) 0.0183(5) Uani 1 1 d . . . . .
O4 O 0.54225(14) 0.7937(2) 0.32043(9) 0.0164(5) Uani 1 1 d . . . . .
O6 O 0.62621(14) 0.7369(2) 0.23523(9) 0.0172(5) Uani 1 1 d . . . . .
H6 H 0.615869 0.793219 0.211968 0.026 Uiso 1 1 calc R U . . .
N1 N 0.55007(17) 0.2134(2) 0.21934(10) 0.0140(6) Uani 1 1 d . . . . .
C10 C 0.2918(2) 0.4180(3) 0.10715(13) 0.0140(7) Uani 1 1 d . . . . .
C1 C 0.56266(19) 0.4522(3) 0.16348(12) 0.0117(6) Uani 1 1 d . . . . .
C9 C 0.36397(19) 0.4412(3) 0.16218(12) 0.0127(6) Uani 1 1 d . . . . .
C5 C 0.5901(2) 0.3182(3) 0.09154(13) 0.0176(7) Uani 1 1 d . . . . .
H5 H 0.599802 0.238938 0.079128 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5762(2) 0.5386(3) 0.07744(13) 0.0176(7) Uani 1 1 d . . . . .
H3 H 0.575779 0.608483 0.055211 0.021 Uiso 1 1 calc R U . . .
C11 C 0.3370(2) 0.4189(4) 0.06111(14) 0.0256(8) Uani 1 1 d . . . . .
H11A H 0.367655 0.496528 0.062401 0.038 Uiso 1 1 calc R U . . .
H11B H 0.294325 0.410319 0.025409 0.038 Uiso 1 1 calc R U . . .
H11C H 0.377271 0.350340 0.066815 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5758(2) 0.2188(3) 0.17581(13) 0.0158(7) Uani 1 1 d . . . . .
H7 H 0.595613 0.145170 0.163928 0.019 Uiso 1 1 calc R U . . .
C18 C 0.5674(3) 1.0332(4) 0.42657(16) 0.0325(9) Uani 1 1 d . . . . .
H18A H 0.560946 1.093730 0.397326 0.049 Uiso 1 1 calc R U . . .
H18B H 0.613287 1.059044 0.458707 0.049 Uiso 1 1 calc R U . . .
H18C H 0.514122 1.027226 0.436108 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5183(2) 0.8626(3) 0.35468(13) 0.0163(7) Uani 1 1 d . . . . .
C6 C 0.5761(2) 0.3305(3) 0.14412(13) 0.0144(6) Uani 1 1 d . . . . .
C4 C 0.5896(2) 0.4205(3) 0.05815(14) 0.0199(7) Uani 1 1 d . . . . .
H4 H 0.598121 0.410911 0.023344 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5893(2) 0.9066(3) 0.40696(13) 0.0198(7) Uani 1 1 d . . . . .
C2 C 0.5633(2) 0.5543(3) 0.12902(13) 0.0150(6) Uani 1 1 d . . . . .
H2 H 0.555015 0.634506 0.140977 0.018 Uiso 1 1 calc R U . . .
C13 C 0.2250(2) 0.5231(3) 0.09765(15) 0.0255(8) Uani 1 1 d . . . . .
H13A H 0.197781 0.522070 0.126849 0.038 Uiso 1 1 calc R U . . .
H13B H 0.181830 0.511193 0.062367 0.038 Uiso 1 1 calc R U . . .
H13C H 0.253337 0.602305 0.097731 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5457(2) 0.0941(3) 0.24683(14) 0.0172(7) Uani 1 1 d . . . . .
H8A H 0.589360 0.089768 0.282855 0.021 Uiso 1 1 calc R U . . .
H8B H 0.553548 0.024156 0.224137 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2469(2) 0.2924(3) 0.10676(15) 0.0231(8) Uani 1 1 d . . . . .
H12A H 0.288907 0.226140 0.111995 0.035 Uiso 1 1 calc R U . . .
H12B H 0.203111 0.281340 0.071690 0.035 Uiso 1 1 calc R U . . .
H12C H 0.220549 0.290350 0.136357 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5938(3) 0.8065(4) 0.45080(16) 0.0423(11) Uani 1 1 d . . . . .
H16A H 0.639170 0.826944 0.484132 0.064 Uiso 1 1 calc R U . . .
H16B H 0.605807 0.726673 0.437022 0.064 Uiso 1 1 calc R U . . .
H16C H 0.539321 0.802645 0.458924 0.064 Uiso 1 1 calc R U . . .
C17 C 0.6775(3) 0.9132(4) 0.39583(17) 0.0362(10) Uani 1 1 d . . . . .
H17A H 0.675182 0.974454 0.367449 0.054 Uiso 1 1 calc R U . . .
H17B H 0.691272 0.832654 0.383617 0.054 Uiso 1 1 calc R U . . .
H17C H 0.721291 0.936517 0.429444 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7166(2) 0.7263(6) 0.2595(2) 0.0553(15) Uani 1 1 d . . . . .
H19A H 0.738420 0.659488 0.241805 0.083 Uiso 1 1 calc R U . . .
H19B H 0.728970 0.708705 0.298523 0.083 Uiso 1 1 calc R U . . .
H19C H 0.744052 0.803596 0.254639 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 Co1 3.2397(7) . ?
Ho1 O1 2.365(2) . ?
Ho1 O1 2.365(2) 2_655 ?
Ho1 O3 2.421(2) 2_655 ?
Ho1 O3 2.421(2) . ?
Ho1 O4 2.294(2) 2_655 ?
Ho1 O4 2.294(2) . ?
Ho1 O6 2.367(2) . ?
Ho1 O6 2.367(2) 2_655 ?
Co1 O2 1.899(2) . ?
Co1 O2 1.899(2) 2_655 ?
Co1 O1 1.932(2) 2_655 ?
Co1 O1 1.932(2) . ?
Co1 N1 1.896(3) 2_655 ?
Co1 N1 1.896(3) . ?
O2 C9 1.289(4) . ?
O1 C1 1.349(4) . ?
O3 C9 1.248(4) . ?
O5 C14 1.253(4) . ?
O4 C14 1.275(4) . ?
O6 H6 0.8200 . ?
O6 C19 1.408(4) . ?
N1 C7 1.280(4) . ?
N1 C8 1.460(4) . ?
C10 C9 1.541(4) . ?
C10 C11 1.539(4) . ?
C10 C13 1.523(4) . ?
C10 C12 1.521(4) . ?
C1 C6 1.426(4) . ?
C1 C2 1.393(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.410(4) . ?
C5 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(5) . ?
C3 C2 1.381(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.433(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C15 1.515(5) . ?
C14 C15 1.539(4) . ?
C4 H4 0.9300 . ?
C15 C16 1.520(5) . ?
C15 C17 1.529(5) . ?
C2 H2 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 C8 1.527(7) 2_655 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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 Ho1 Co1 36.26(5) 2_655 . ?
O1 Ho1 Co1 36.26(5) . . ?
O1 Ho1 O1 72.51(10) . 2_655 ?
O1 Ho1 O3 69.69(7) 2_655 . ?
O1 Ho1 O3 69.46(7) . . ?
O1 Ho1 O3 69.46(7) 2_655 2_655 ?
O1 Ho1 O3 69.68(7) . 2_655 ?
O1 Ho1 O6 142.72(7) . 2_655 ?
O1 Ho1 O6 80.92(8) . . ?
O1 Ho1 O6 80.91(8) 2_655 2_655 ?
O1 Ho1 O6 142.73(7) 2_655 . ?
O3 Ho1 Co1 64.35(5) 2_655 . ?
O3 Ho1 Co1 64.35(5) . . ?
O3 Ho1 O3 128.71(10) 2_655 . ?
O4 Ho1 Co1 132.25(6) 2_655 . ?
O4 Ho1 Co1 132.25(6) . . ?
O4 Ho1 O1 107.82(7) 2_655 . ?
O4 Ho1 O1 141.12(7) . . ?
O4 Ho1 O1 141.12(7) 2_655 2_655 ?
O4 Ho1 O1 107.82(7) . 2_655 ?
O4 Ho1 O3 148.65(7) 2_655 2_655 ?
O4 Ho1 O3 148.65(7) . . ?
O4 Ho1 O3 74.22(7) 2_655 . ?
O4 Ho1 O3 74.22(7) . 2_655 ?
O4 Ho1 O4 95.49(11) 2_655 . ?
O4 Ho1 O6 77.41(8) 2_655 2_655 ?
O4 Ho1 O6 71.71(8) . 2_655 ?
O4 Ho1 O6 71.71(8) 2_655 . ?
O4 Ho1 O6 77.41(8) . . ?
O6 Ho1 Co1 113.30(6) 2_655 . ?
O6 Ho1 Co1 113.30(6) . . ?
O6 Ho1 O3 77.12(7) 2_655 . ?
O6 Ho1 O3 77.12(7) . 2_655 ?
O6 Ho1 O3 124.42(7) . . ?
O6 Ho1 O3 124.42(7) 2_655 2_655 ?
O6 Ho1 O6 133.41(11) . 2_655 ?
O2 Co1 Ho1 91.59(7) . . ?
O2 Co1 Ho1 91.59(7) 2_655 . ?
O2 Co1 O2 176.83(13) . 2_655 ?
O2 Co1 O1 89.74(9) . . ?
O2 Co1 O1 89.74(9) 2_655 2_655 ?
O2 Co1 O1 92.45(9) 2_655 . ?
O2 Co1 O1 92.45(9) . 2_655 ?
O1 Co1 Ho1 46.38(6) 2_655 . ?
O1 Co1 Ho1 46.38(6) . . ?
O1 Co1 O1 92.77(12) . 2_655 ?
N1 Co1 Ho1 137.95(8) . . ?
N1 Co1 Ho1 137.94(8) 2_655 . ?
N1 Co1 O2 88.34(10) . 2_655 ?
N1 Co1 O2 89.30(10) . . ?
N1 Co1 O2 89.30(10) 2_655 2_655 ?
N1 Co1 O2 88.34(10) 2_655 . ?
N1 Co1 O1 175.31(10) 2_655 . ?
N1 Co1 O1 175.31(10) . 2_655 ?
N1 Co1 O1 91.59(10) 2_655 2_655 ?
N1 Co1 O1 91.59(10) . . ?
N1 Co1 N1 84.11(16) . 2_655 ?
C9 O2 Co1 122.0(2) . . ?
Co1 O1 Ho1 97.36(8) . . ?
C1 O1 Ho1 129.38(18) . . ?
C1 O1 Co1 122.40(19) . . ?
C9 O3 Ho1 135.61(19) . . ?
C14 O4 Ho1 145.9(2) . . ?
Ho1 O6 H6 113.5 . . ?
C19 O6 Ho1 136.8(2) . . ?
C19 O6 H6 109.5 . . ?
C7 N1 Co1 126.7(2) . . ?
C7 N1 C8 121.1(3) . . ?
C8 N1 Co1 111.65(19) . . ?
C11 C10 C9 105.8(2) . . ?
C13 C10 C9 109.5(3) . . ?
C13 C10 C11 110.4(3) . . ?
C12 C10 C9 112.2(3) . . ?
C12 C10 C11 109.3(3) . . ?
C12 C10 C13 109.6(3) . . ?
O1 C1 C6 121.9(3) . . ?
O1 C1 C2 120.1(3) . . ?
C2 C1 C6 118.0(3) . . ?
O2 C9 C10 114.1(3) . . ?
O3 C9 O2 126.2(3) . . ?
O3 C9 C10 119.5(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C7 H7 117.7 . . ?
N1 C7 C6 124.5(3) . . ?
C6 C7 H7 117.7 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
O5 C14 O4 123.5(3) . . ?
O5 C14 C15 119.4(3) . . ?
O4 C14 C15 117.0(3) . . ?
C1 C6 C7 122.8(3) . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C7 118.1(3) . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C18 C15 C14 111.3(3) . . ?
C18 C15 C16 110.9(3) . . ?
C18 C15 C17 109.7(3) . . ?
C16 C15 C14 105.6(3) . . ?
C16 C15 C17 108.5(3) . . ?
C17 C15 C14 110.8(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C8 C8 103.5(2) . 2_655 ?
N1 C8 H8A 111.1 . . ?
N1 C8 H8B 111.1 . . ?
C8 C8 H8A 111.1 2_655 . ?
C8 C8 H8B 111.1 2_655 . ?
H8A C8 H8B 109.0 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
Ho1 Co1 O2 C9 -0.1(2) . . . . ?
Ho1 Co1 N1 C7 -24.4(3) . . . . ?
Ho1 Co1 N1 C8 163.82(15) . . . . ?
Ho1 O1 C1 C6 -165.7(2) . . . . ?
Ho1 O1 C1 C2 16.1(4) . . . . ?
Ho1 O3 C9 O2 7.0(5) . . . . ?
Ho1 O3 C9 C10 -169.33(18) . . . . ?
Ho1 O4 C14 O5 -19.1(6) . . . . ?
Ho1 O4 C14 C15 158.2(3) . . . . ?
Co1 O2 C9 O3 -3.4(4) . . . . ?
Co1 O2 C9 C10 173.15(18) . . . . ?
Co1 O1 C1 C6 -29.9(4) . . . . ?
Co1 O1 C1 C2 151.9(2) . . . . ?
Co1 N1 C7 C6 4.3(5) . . . . ?
Co1 N1 C8 C8 42.4(3) . . . 2_655 ?
O2 Co1 N1 C7 -114.9(3) 2_655 . . . ?
O2 Co1 N1 C7 67.2(3) . . . . ?
O2 Co1 N1 C8 73.3(2) 2_655 . . . ?
O2 Co1 N1 C8 -104.6(2) . . . . ?
O1 Co1 O2 C9 46.3(2) 2_655 . . . ?
O1 Co1 O2 C9 -46.5(2) . . . . ?
O1 Co1 N1 C7 -22.5(3) . . . . ?
O1 Co1 N1 C8 165.7(2) . . . . ?
O1 C1 C6 C5 -177.8(3) . . . . ?
O1 C1 C6 C7 2.5(5) . . . . ?
O1 C1 C2 C3 178.6(3) . . . . ?
O5 C14 C15 C18 -33.2(4) . . . . ?
O5 C14 C15 C16 87.2(4) . . . . ?
O5 C14 C15 C17 -155.6(3) . . . . ?
O4 C14 C15 C18 149.4(3) . . . . ?
O4 C14 C15 C16 -90.2(4) . . . . ?
O4 C14 C15 C17 27.0(4) . . . . ?
N1 Co1 O2 C9 137.8(2) 2_655 . . . ?
N1 Co1 O2 C9 -138.1(2) . . . . ?
N1 Co1 N1 C7 155.6(3) 2_655 . . . ?
N1 Co1 N1 C8 -16.18(15) 2_655 . . . ?
N1 C7 C6 C1 11.8(5) . . . . ?
N1 C7 C6 C5 -167.9(3) . . . . ?
C11 C10 C9 O2 -89.0(3) . . . . ?
C11 C10 C9 O3 87.7(3) . . . . ?
C7 N1 C8 C8 -129.9(3) . . . 2_655 ?
C6 C1 C2 C3 0.4(4) . . . . ?
C6 C5 C4 C3 0.9(5) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C4 C5 C6 C7 178.7(3) . . . . ?
C4 C3 C2 C1 -0.6(5) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C2 C1 C6 C7 -179.3(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C13 C10 C9 O2 152.0(3) . . . . ?
C13 C10 C9 O3 -31.2(4) . . . . ?
C8 N1 C7 C6 175.3(3) . . . . ?
C12 C10 C9 O2 30.1(4) . . . . ?
C12 C10 C9 O3 -153.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
