# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2480136'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_audit_creation_date             2025-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H29 Cl2 Co N5 O2'
_chemical_formula_sum            'C27 H29 Cl2 Co N5 O2'
_chemical_formula_weight         585.38
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6752(2)
_cell_length_b                   10.7882(2)
_cell_length_c                   14.0437(3)
_cell_angle_alpha                108.002(2)
_cell_angle_beta                 106.685(2)
_cell_angle_gamma                99.913(2)
_cell_volume                     1279.47(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.5020
_cell_measurement_theta_min      3.5400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14906
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.756
_diffrn_reflns_theta_min         3.552
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4644
_reflns_number_total             4766
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2023)'
_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2023)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.040
_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)+(0.0336P)²+0.8144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-C22 \\sim C21-C22A
 with sigma of 0.02
 O1-C22 \\sim O1A-C22A
 with sigma of 0.02
 C21-O1 \\sim C21-O1A
 with sigma of 0.04
 O1-C23 \\sim O1A-C23A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C22A) = Uanis(C22) = Uanis(C23) = Uanis(C23A)
Uanis(O1) = Uanis(O1A)
4. Others
 Sof(H21c)=Sof(H21d)=Sof(O1A)=Sof(C22A)=Sof(H22c)=Sof(H22d)=Sof(C23A)=
 Sof(H23a)=Sof(H23b)=Sof(H23c)=1-FVAR(1)
 Sof(H21a)=Sof(H21b)=Sof(O1)=Sof(C22)=Sof(H22a)=Sof(H22b)=Sof(C23)=Sof(H23d)=
 Sof(H23e)=Sof(H23f)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b), C24(H24a,H24b), C26(H26a,H26b), C25(H25a,H25b), C21(H21a,
 H21b), C21(H21c,H21d), C22(H22a,H22b), C22A(H22c,H22d)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C5(H5), C18(H18), C11(H11), C17(H17), C4(H4), C15(H15),
 C16(H16), C2(H2), C3(H3)
5.c Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C23A(H23a,H23b,H23c), C23(H23d,H23e,H23f)
;
_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
Co1 Co 0.46074(3) 0.21947(3) 0.29029(2) 0.01449(8) Uani 1 1 d . . . . .
Cl2 Cl 0.67563(4) 0.30219(4) 0.26083(3) 0.02003(10) Uani 1 1 d . . . . .
Cl1 Cl 0.37477(5) -0.00742(4) 0.25825(3) 0.02260(10) Uani 1 1 d . . . . .
O2 O 0.20298(14) 0.16152(13) 0.55406(10) 0.0242(3) Uani 1 1 d . . . . .
N4 N 0.06104(15) 0.18361(13) 0.05509(10) 0.0124(3) Uani 1 1 d . . . . .
N5 N 0.52300(15) 0.37259(13) 0.61683(10) 0.0132(3) Uani 1 1 d . . . . .
N2 N 0.28976(15) 0.28879(13) 0.33764(10) 0.0125(3) Uani 1 1 d . . . . .
N3 N 0.55377(15) 0.30548(14) 0.45879(11) 0.0141(3) Uani 1 1 d . . . . .
N1 N 0.30176(16) 0.21055(16) 0.14800(11) 0.0184(3) Uani 1 1 d . . . . .
C8 C 0.16261(17) 0.28153(16) 0.26164(12) 0.0125(3) Uani 1 1 d . . . . .
C7 C 0.17075(18) 0.22578(16) 0.15419(13) 0.0138(3) Uani 1 1 d . . . . .
C19 C 0.66547(18) 0.35296(16) 0.63607(13) 0.0141(3) Uani 1 1 d . . . . .
C13 C 0.46093(17) 0.34157(15) 0.50863(12) 0.0122(3) Uani 1 1 d . . . . .
C12 C 0.31197(17) 0.34399(15) 0.44246(12) 0.0120(3) Uani 1 1 d . . . . .
C6 C 0.12790(18) 0.13913(16) -0.01966(13) 0.0137(3) Uani 1 1 d . . . . .
C14 C 0.68280(18) 0.31071(16) 0.53655(13) 0.0142(3) Uani 1 1 d . . . . .
C9 C 0.04863(18) 0.32716(16) 0.28935(13) 0.0141(3) Uani 1 1 d . . . . .
H9 H -0.0423 0.3193 0.2358 0.017 Uiso 1 1 calc R U . . .
C10 C 0.07152(18) 0.38459(16) 0.39758(13) 0.0151(3) Uani 1 1 d . . . . .
H10 H -0.0049 0.4166 0.4185 0.018 Uiso 1 1 calc R U . . .
C5 C 0.07064(19) 0.08620(17) -0.13176(13) 0.0172(3) Uani 1 1 d . . . . .
H5 H -0.0309 0.0762 -0.1720 0.021 Uiso 1 1 calc R U . . .
C20 C -0.09610(18) 0.18741(17) 0.02616(13) 0.0156(3) Uani 1 1 d . . . . .
H20A H -0.1348 0.1747 0.0816 0.019 Uiso 1 1 calc R U . . .
H20B H -0.1584 0.1118 -0.0432 0.019 Uiso 1 1 calc R U . . .
C18 C 0.77764(19) 0.36813(17) 0.73110(14) 0.0182(3) Uani 1 1 d . . . . .
H18 H 0.7650 0.3962 0.7984 0.022 Uiso 1 1 calc R U . . .
C11 C 0.20446(18) 0.39602(16) 0.47594(13) 0.0148(3) Uani 1 1 d . . . . .
H11 H 0.2215 0.4381 0.5502 0.018 Uiso 1 1 calc R U . . .
C24 C 0.4523(2) 0.38777(18) 0.69799(13) 0.0193(4) Uani 1 1 d . . . . .
H24A H 0.3589 0.4137 0.6738 0.023 Uiso 1 1 calc R U . . .
H24B H 0.5215 0.4615 0.7665 0.023 Uiso 1 1 calc R U . . .
C1 C 0.27795(19) 0.15561(18) 0.04009(13) 0.0177(3) Uani 1 1 d . . . . .
C17 C 0.90807(19) 0.33976(17) 0.72107(14) 0.0196(4) Uani 1 1 d . . . . .
H17 H 0.9873 0.3487 0.7835 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1707(2) 0.04920(19) -0.18076(14) 0.0218(4) Uani 1 1 d . . . . .
H4 H 0.1364 0.0126 -0.2570 0.026 Uiso 1 1 calc R U . . .
C15 C 0.81512(19) 0.28193(17) 0.52806(14) 0.0179(3) Uani 1 1 d . . . . .
H15 H 0.8275 0.2524 0.4607 0.021 Uiso 1 1 calc R U . . .
C16 C 0.92746(19) 0.29819(17) 0.62176(14) 0.0186(3) Uani 1 1 d . . . . .
H16 H 1.0195 0.2809 0.6189 0.022 Uiso 1 1 calc R U . . .
C26 C 0.3310(2) 0.13291(19) 0.61379(15) 0.0223(4) Uani 1 1 d . . . . .
H26A H 0.3969 0.1142 0.5719 0.027 Uiso 1 1 calc R U . . .
H26B H 0.2989 0.0521 0.6301 0.027 Uiso 1 1 calc R U . . .
C2 C 0.3775(2) 0.1173(2) -0.01077(15) 0.0268(4) Uani 1 1 d . . . . .
H2 H 0.4792 0.1276 0.0293 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4147(2) 0.2559(2) 0.71661(14) 0.0238(4) Uani 1 1 d . . . . .
H25A H 0.5094 0.2418 0.7562 0.029 Uiso 1 1 calc R U . . .
H25B H 0.3526 0.2650 0.7621 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3214(2) 0.0638(2) -0.12178(14) 0.0262(4) Uani 1 1 d . . . . .
H3 H 0.3857 0.0363 -0.1590 0.031 Uiso 1 1 calc R U . . .
C21 C -0.1094(2) 0.3218(2) 0.01689(15) 0.0292(4) Uani 1 1 d D . . . .
H21A H -0.0787 0.3340 -0.0418 0.035 Uiso 0.512(2) 1 calc R U P A 1
H21B H -0.0473 0.3995 0.0850 0.035 Uiso 0.512(2) 1 calc R U P A 1
H21C H -0.0267 0.3945 0.0793 0.035 Uiso 0.488(2) 1 calc R U P A 2
H21D H -0.0888 0.3227 -0.0480 0.035 Uiso 0.488(2) 1 calc R U P A 2
C27 C 0.1305(2) 0.0631(2) 0.44764(17) 0.0338(5) Uani 1 1 d . . . . .
H27A H 0.0529 0.0939 0.4067 0.051 Uiso 1 1 calc R U . . .
H27B H 0.0837 -0.0237 0.4495 0.051 Uiso 1 1 calc R U . . .
H27C H 0.2048 0.0513 0.4132 0.051 Uiso 1 1 calc R U . . .
O1 O -0.3320(3) 0.4085(2) -0.0477(2) 0.0202(4) Uani 0.512(2) 1 d D . P A 1
C22 C -0.2913(4) 0.3066(4) -0.0102(3) 0.0207(4) Uani 0.512(2) 1 d D . P A 1
H22A H -0.3510 0.2154 -0.0657 0.025 Uiso 0.512(2) 1 calc R U P A 1
H22B H -0.3144 0.3153 0.0554 0.025 Uiso 0.512(2) 1 calc R U P A 1
O1A O -0.2306(3) 0.4914(3) 0.0068(2) 0.0202(4) Uani 0.488(2) 1 d D . P A 2
C22A C -0.2427(5) 0.3604(4) 0.0112(4) 0.0207(4) Uani 0.488(2) 1 d D . P A 2
H22C H -0.2669 0.3599 0.0750 0.025 Uiso 0.488(2) 1 calc R U P A 2
H22D H -0.3266 0.2926 -0.0534 0.025 Uiso 0.488(2) 1 calc R U P A 2
C23A C -0.3580(4) 0.5354(4) 0.0174(3) 0.0207(4) Uani 0.488(2) 1 d D . P A 2
H23A H -0.4488 0.4747 -0.0439 0.031 Uiso 0.488(2) 1 calc R U P A 2
H23B H -0.3438 0.6284 0.0192 0.031 Uiso 0.488(2) 1 calc R U P A 2
H23C H -0.3691 0.5335 0.0842 0.031 Uiso 0.488(2) 1 calc R U P A 2
C23 C -0.2599(5) 0.5408(4) 0.0306(3) 0.0207(4) Uani 0.512(2) 1 d D . P A 1
H23D H -0.3078 0.6050 0.0077 0.031 Uiso 0.512(2) 1 calc R U P A 1
H23E H -0.1534 0.5659 0.0395 0.031 Uiso 0.512(2) 1 calc R U P A 1
H23F H -0.2683 0.5437 0.0991 0.031 Uiso 0.512(2) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl2 2.3181(5) . ?
Co1 Cl1 2.2999(5) . ?
Co1 N2 2.1185(13) . ?
Co1 N3 2.0984(13) . ?
Co1 N1 2.1056(14) . ?
O2 C26 1.424(2) . ?
O2 C27 1.419(2) . ?
N4 C7 1.366(2) . ?
N4 C6 1.391(2) . ?
N4 C20 1.468(2) . ?
N5 C19 1.393(2) . ?
N5 C13 1.369(2) . ?
N5 C24 1.471(2) . ?
N2 C8 1.349(2) . ?
N2 C12 1.342(2) . ?
N3 C13 1.327(2) . ?
N3 C14 1.382(2) . ?
N1 C7 1.329(2) . ?
N1 C1 1.378(2) . ?
C8 C7 1.473(2) . ?
C8 C9 1.387(2) . ?
C19 C14 1.399(2) . ?
C19 C18 1.399(2) . ?
C13 C12 1.483(2) . ?
C12 C11 1.392(2) . ?
C6 C5 1.395(2) . ?
C6 C1 1.401(2) . ?
C14 C15 1.397(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.519(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(2) . ?
C11 H11 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.526(3) . ?
C1 C2 1.399(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.405(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.409(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(2) . ?
C16 H16 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.509(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C3 H3 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.657(4) . ?
C21 C22A 1.410(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O1 C22 1.425(4) . ?
O1 C23 1.407(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O1A C22A 1.420(5) . ?
O1A C23A 1.425(4) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 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
Cl1 Co1 Cl2 120.959(18) . . ?
N2 Co1 Cl2 139.64(4) . . ?
N2 Co1 Cl1 99.35(4) . . ?
N3 Co1 Cl2 96.96(4) . . ?
N3 Co1 Cl1 101.62(4) . . ?
N3 Co1 N2 75.12(5) . . ?
N3 Co1 N1 147.76(6) . . ?
N1 Co1 Cl2 97.51(4) . . ?
N1 Co1 Cl1 95.32(4) . . ?
N1 Co1 N2 75.19(5) . . ?
C27 O2 C26 112.48(14) . . ?
C7 N4 C6 106.52(13) . . ?
C7 N4 C20 129.61(13) . . ?
C6 N4 C20 123.81(13) . . ?
C19 N5 C24 121.50(13) . . ?
C13 N5 C19 106.25(13) . . ?
C13 N5 C24 130.40(14) . . ?
C8 N2 Co1 119.18(10) . . ?
C12 N2 Co1 119.65(10) . . ?
C12 N2 C8 121.11(13) . . ?
C13 N3 Co1 116.35(10) . . ?
C13 N3 C14 106.57(13) . . ?
C14 N3 Co1 135.48(11) . . ?
C7 N1 Co1 115.33(10) . . ?
C7 N1 C1 106.26(13) . . ?
C1 N1 Co1 135.42(11) . . ?
N2 C8 C7 110.34(13) . . ?
N2 C8 C9 120.98(14) . . ?
C9 C8 C7 128.64(14) . . ?
N4 C7 C8 129.80(14) . . ?
N1 C7 N4 112.11(14) . . ?
N1 C7 C8 118.09(14) . . ?
N5 C19 C14 106.44(13) . . ?
N5 C19 C18 131.21(15) . . ?
C14 C19 C18 122.36(15) . . ?
N5 C13 C12 130.38(14) . . ?
N3 C13 N5 112.04(14) . . ?
N3 C13 C12 117.57(14) . . ?
N2 C12 C13 110.27(13) . . ?
N2 C12 C11 120.85(14) . . ?
C11 C12 C13 128.86(14) . . ?
N4 C6 C5 131.76(15) . . ?
N4 C6 C1 105.98(14) . . ?
C5 C6 C1 122.25(15) . . ?
N3 C14 C19 108.70(14) . . ?
N3 C14 C15 130.48(15) . . ?
C15 C14 C19 120.82(15) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 117.97(14) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.02(15) . . ?
C11 C10 H10 119.5 . . ?
C6 C5 H5 122.0 . . ?
C4 C5 C6 115.94(15) . . ?
C4 C5 H5 122.0 . . ?
N4 C20 H20A 109.4 . . ?
N4 C20 H20B 109.4 . . ?
N4 C20 C21 111.04(15) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C18 H18 122.0 . . ?
C17 C18 C19 115.94(16) . . ?
C17 C18 H18 122.0 . . ?
C12 C11 H11 121.0 . . ?
C10 C11 C12 117.99(15) . . ?
C10 C11 H11 121.0 . . ?
N5 C24 H24A 109.4 . . ?
N5 C24 H24B 109.4 . . ?
N5 C24 C25 111.27(14) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
N1 C1 C6 109.12(14) . . ?
N1 C1 C2 129.83(16) . . ?
C2 C1 C6 121.05(15) . . ?
C18 C17 H17 118.8 . . ?
C18 C17 C16 122.31(15) . . ?
C16 C17 H17 118.8 . . ?
C5 C4 H4 118.8 . . ?
C5 C4 C3 122.46(16) . . ?
C3 C4 H4 118.8 . . ?
C14 C15 H15 121.4 . . ?
C16 C15 C14 117.28(15) . . ?
C16 C15 H15 121.4 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.28(16) . . ?
C15 C16 H16 119.4 . . ?
O2 C26 H26A 110.2 . . ?
O2 C26 H26B 110.2 . . ?
O2 C26 C25 107.58(14) . . ?
H26A C26 H26B 108.5 . . ?
C25 C26 H26A 110.2 . . ?
C25 C26 H26B 110.2 . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.08(16) . . ?
C3 C2 H2 121.5 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 C24 113.16(14) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.20(17) . . ?
C2 C3 H3 119.4 . . ?
C20 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C20 C21 H21C 107.0 . . ?
C20 C21 H21D 107.0 . . ?
C20 C21 C22 102.8(2) . . ?
H21A C21 H21B 109.1 . . ?
H21C C21 H21D 106.7 . . ?
C22 C21 H21A 111.2 . . ?
C22 C21 H21B 111.2 . . ?
C22A C21 C20 121.3(2) . . ?
C22A C21 H21C 107.0 . . ?
C22A C21 H21D 107.0 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 O1 C22 112.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
O1 C22 C21 110.6(3) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22A O1A C23A 111.0(3) . . ?
C21 C22A O1A 112.6(3) . . ?
C21 C22A H22C 109.1 . . ?
C21 C22A H22D 109.1 . . ?
O1A C22A H22C 109.1 . . ?
O1A C22A H22D 109.1 . . ?
H22C C22A H22D 107.8 . . ?
O1A C23A H23A 109.5 . . ?
O1A C23A H23B 109.5 . . ?
O1A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O1 C23 H23D 109.5 . . ?
O1 C23 H23E 109.5 . . ?
O1 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 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
Co1 N2 C8 C7 -1.29(17) . . . . ?
Co1 N2 C8 C9 -179.31(11) . . . . ?
Co1 N2 C12 C13 -1.69(17) . . . . ?
Co1 N2 C12 C11 177.03(11) . . . . ?
Co1 N3 C13 N5 168.65(10) . . . . ?
Co1 N3 C13 C12 -11.98(18) . . . . ?
Co1 N3 C14 C19 -165.03(12) . . . . ?
Co1 N3 C14 C15 15.2(3) . . . . ?
Co1 N1 C7 N4 -163.67(10) . . . . ?
Co1 N1 C7 C8 15.61(19) . . . . ?
Co1 N1 C1 C6 159.26(13) . . . . ?
Co1 N1 C1 C2 -20.1(3) . . . . ?
O2 C26 C25 C24 -53.32(19) . . . . ?
N4 C6 C5 C4 -178.59(16) . . . . ?
N4 C6 C1 N1 -0.92(19) . . . . ?
N4 C6 C1 C2 178.50(17) . . . . ?
N4 C20 C21 C22 -177.54(19) . . . . ?
N4 C20 C21 C22A -167.2(2) . . . . ?
N5 C19 C14 N3 0.27(18) . . . . ?
N5 C19 C14 C15 -179.89(14) . . . . ?
N5 C19 C18 C17 -179.92(16) . . . . ?
N5 C13 C12 N2 -171.90(15) . . . . ?
N5 C13 C12 C11 9.5(3) . . . . ?
N5 C24 C25 C26 -49.39(19) . . . . ?
N2 C8 C7 N4 169.70(15) . . . . ?
N2 C8 C7 N1 -9.4(2) . . . . ?
N2 C8 C9 C10 2.1(2) . . . . ?
N2 C12 C11 C10 2.3(2) . . . . ?
N3 C13 C12 N2 8.9(2) . . . . ?
N3 C13 C12 C11 -169.72(15) . . . . ?
N3 C14 C15 C16 179.23(16) . . . . ?
N1 C1 C2 C3 179.75(19) . . . . ?
C8 N2 C12 C13 -178.99(13) . . . . ?
C8 N2 C12 C11 -0.3(2) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C7 N4 C6 C5 -179.76(17) . . . . ?
C7 N4 C6 C1 0.82(17) . . . . ?
C7 N4 C20 C21 88.18(19) . . . . ?
C7 N1 C1 C6 0.66(19) . . . . ?
C7 N1 C1 C2 -178.70(19) . . . . ?
C7 C8 C9 C10 -175.50(15) . . . . ?
C19 N5 C13 N3 -0.66(18) . . . . ?
C19 N5 C13 C12 -179.92(15) . . . . ?
C19 N5 C24 C25 -67.07(19) . . . . ?
C19 C14 C15 C16 -0.6(2) . . . . ?
C19 C18 C17 C16 0.0(3) . . . . ?
C13 N5 C19 C14 0.21(17) . . . . ?
C13 N5 C19 C18 -179.43(17) . . . . ?
C13 N5 C24 C25 95.19(19) . . . . ?
C13 N3 C14 C19 -0.67(17) . . . . ?
C13 N3 C14 C15 179.52(17) . . . . ?
C13 C12 C11 C10 -179.27(15) . . . . ?
C12 N2 C8 C7 176.03(13) . . . . ?
C12 N2 C8 C9 -2.0(2) . . . . ?
C6 N4 C7 N1 -0.44(18) . . . . ?
C6 N4 C7 C8 -179.61(16) . . . . ?
C6 N4 C20 C21 -88.46(18) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C14 N3 C13 N5 0.83(18) . . . . ?
C14 N3 C13 C12 -179.81(13) . . . . ?
C14 C19 C18 C17 0.5(2) . . . . ?
C14 C15 C16 C17 1.0(2) . . . . ?
C9 C8 C7 N4 -12.5(3) . . . . ?
C9 C8 C7 N1 168.41(16) . . . . ?
C9 C10 C11 C12 -2.1(2) . . . . ?
C5 C6 C1 N1 179.58(15) . . . . ?
C5 C6 C1 C2 -1.0(3) . . . . ?
C5 C4 C3 C2 -0.5(3) . . . . ?
C20 N4 C7 N1 -177.53(15) . . . . ?
C20 N4 C7 C8 3.3(3) . . . . ?
C20 N4 C6 C5 -2.5(3) . . . . ?
C20 N4 C6 C1 178.12(14) . . . . ?
C20 C21 C22 O1 -165.7(2) . . . . ?
C20 C21 C22A O1A 177.9(2) . . . . ?
C18 C19 C14 N3 179.96(15) . . . . ?
C18 C19 C14 C15 -0.2(2) . . . . ?
C18 C17 C16 C15 -0.8(3) . . . . ?
C24 N5 C19 C14 166.22(14) . . . . ?
C24 N5 C19 C18 -13.4(3) . . . . ?
C24 N5 C13 N3 -164.96(15) . . . . ?
C24 N5 C13 C12 15.8(3) . . . . ?
C1 N1 C7 N4 -0.13(19) . . . . ?
C1 N1 C7 C8 179.15(14) . . . . ?
C1 C6 C5 C4 0.8(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C27 O2 C26 C25 169.54(15) . . . . ?
C23A O1A C22A C21 -171.3(3) . . . . ?
C23 O1 C22 C21 -63.9(4) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2480138'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_audit_creation_date             2025-08-06
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H29 Co N7 O8'
_chemical_formula_sum            'C27 H29 Co N7 O8'
_chemical_formula_weight         638.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co'
_chemical_oxdiff_usercomment     NML5-8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   17.35330(8)
_cell_length_b                   9.42593(5)
_cell_length_c                   16.64539(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.5465(4)
_cell_angle_gamma                90
_cell_volume                     2717.49(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46508
_cell_measurement_temperature    100.00(16)
_cell_measurement_theta_max      71.5050
_cell_measurement_theta_min      4.6590
_shelx_estimated_absorpt_T_max   0.390
_shelx_estimated_absorpt_T_min   0.216
_exptl_absorpt_coefficient_mu    5.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            76887
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.676
_diffrn_reflns_theta_min         4.691
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -35.00   0.50    1.50    --  -43.75 122.00  18.00   70
  2  ω    -91.00 -65.00   0.50    1.50    --  -43.75-151.00 134.00   52
  3  ω    -83.00 -27.00   0.50    1.50    --  -43.75 151.00 179.00  112
  4  ω     63.00  92.00   0.50    1.50    --   45.00 151.00 179.00   58
  5  ω     30.00 101.00   0.50    1.50    --   45.00-151.00 134.00  142
  6  ω     36.00  90.00   0.50    1.50    --   45.00-122.00 -63.00  108
  7  ω   -134.00-109.00   0.50    3.50    --  -99.89-151.00 134.00   50
  8  ω   -106.00 -81.00   0.50    3.50    --  -99.89 151.00 179.00   50
  9  ω   -143.00-117.00   0.50    3.50    --  -99.89-122.00 -63.00   52
 10  ω    -97.00 -72.00   0.50    3.50    --  -99.89 122.00  18.00   50
 11  ω     69.00  97.00   0.50    3.50    --  101.14-122.00 -63.00   56
 12  ω     64.00  96.00   0.50    3.50    --  101.14 151.00 179.00   64
 13  ω     95.00 124.00   0.50    3.50    --  101.14 122.00  18.00   58
 14  ω     80.00 109.00   0.50    3.50    --  101.14-151.00 134.00   58
 15  ω    -45.00  -7.00   0.50    1.50    --   -2.00 116.00-142.79   76
 16  ω    -51.00   0.00   0.50    1.50    --  -14.00 109.00  72.05  102
 17  ω    -52.00 -27.00   0.50    1.50    --   14.00 153.00 168.06   50
 18  ω    -18.00   7.00   0.50    1.50    --   18.00 103.00  62.17   50
 19  ω     -3.00  22.00   0.50    1.50    --   30.00  99.00 172.03   50
 20  ω     -3.00  22.00   0.50    1.50    --   30.00  98.00 -11.39   50
 21  ω      1.00  26.00   0.50    1.50    --   34.00  98.00   4.74   50
 22  ω      2.00  27.00   0.50    1.50    --   34.00  97.00  72.07   50
 23  ω      3.00  28.00   0.50    1.50    --   34.00  93.00-109.35   50
 24  ω    -27.00  -2.00   0.50    1.50    --  -34.00 -98.00 -96.76   50
 25  ω    -37.00  -7.00   0.50    1.50    --  -38.00 -92.00 129.58   60
 26  ω      7.00  32.00   0.50    1.50    --   38.00  93.00 155.27   50
 27  ω      7.00  32.00   0.50    1.50    --   38.00  93.00  27.63   50
 28  ω    -39.00 -13.00   0.50    1.50    --  -42.00 -92.00 -93.37   52
 29  ω    -38.00 -12.00   0.50    1.50    --  -42.00 -91.00-171.47   52
 30  ω    -90.00 -20.00   0.50    1.50    --  -43.75 138.00 150.00  140
 31  ω     16.00  41.00   0.50    1.50    --   46.00  91.00 -79.21   50
 32  ω     16.00  41.00   0.50    1.50    --   46.00  91.00   8.54   50
 33  ω     16.00  41.00   0.50    1.50    --   46.00  91.00 116.26   50
 34  ω    -43.00 -18.00   0.50    1.50    --  -46.00 -90.00  -1.95   50
 35  ω     16.00  41.00   0.50    1.50    --   46.00  91.00 161.74   50
 36  ω     16.00  41.00   0.50    1.50    --   46.00  91.00 128.00   50
 37  ω     16.00  42.00   0.50    1.50    --   46.00  92.00-175.43   52
 38  ω     16.00  41.00   0.50    1.50    --   46.00  90.00  53.44   50
 39  ω    -42.00 -16.00   0.50    1.50    --  -46.00 -92.00-115.35   52
 40  ω     16.00  41.00   0.50    1.50    --   46.00  90.00 -28.80   50
 41  ω    -43.00 -17.00   0.50    1.50    --  -46.00 -87.00 149.16   52
 42  ω     16.00  41.00   0.50    1.50    --   46.00  90.00-123.27   50
 43  ω     16.00  41.00   0.50    1.50    --   46.00  90.00  87.65   50
 44  ω     29.00  60.00   0.50    1.50    --   54.00  77.00-104.38   62
 45  ω    -59.00 -31.00   0.50    1.50    --  -54.00 -75.00 116.48   56
 46  ω   -119.00 -74.00   0.50    1.50    --  -54.00 -75.00 116.48   90
 47  ω    -64.00 -29.00   0.50    1.50    --  -54.00 -76.00  90.78   70
 48  ω   -107.00 -81.00   0.50    1.50    --  -54.00 -76.00  90.78   52
 49  ω    -64.00 -30.00   0.50    1.50    --  -54.00 -75.00 -21.51   68
 50  ω   -115.00 -78.00   0.50    1.50    --  -54.00 -75.00 -21.51   74
 51  ω   -108.00 -73.00   0.50    1.50    --  -58.00 -77.00 -85.85   70
 52  ω    -86.00 -33.00   0.50    1.50    --  -58.00 -77.00 -38.43  106
 53  ω    -67.00 -35.00   0.50    1.50    --  -58.00 -77.00  16.26   64
 54  ω    -66.00 -33.00   0.50    1.50    --  -58.00 -75.00  56.81   66
 55  ω     33.00  80.00   0.50    1.50    --   58.00  77.00 -80.60   94
 56  ω    -65.00 -34.00   0.50    1.50    --  -58.00 -77.00 -85.85   62
 57  ω    -64.00 -33.00   0.50    1.50    --  -58.00 -75.00  24.56   62
 58  ω     33.00  59.00   0.50    1.50    --   58.00  77.00-145.03   52
 59  ω    -64.00 -38.00   0.50    1.50    --  -62.00 -77.00 147.49   52
 60  ω    -72.00 -37.00   0.50    1.50    --  -62.00 -75.00 112.00   70
 61  ω    -73.00 -38.00   0.50    1.50    --  -62.00 -73.00 -62.05   70
 62  ω    -88.00 -41.00   0.50    1.50    --  -66.00 -77.00 166.37   94
 63  ω    -68.00 -42.00   0.50    1.50    --  -66.00 -76.00 135.92   52
 64  ω    -82.00 -48.00   0.50    1.50    --  -70.00 -73.00  89.48   68
 65  ω    -90.00 -45.00   0.50    1.50    --  -70.00 -77.00   0.02   90
 66  ω    -99.00 -45.00   0.50    1.50    --  -70.00 -75.00 -65.40  108
 67  ω    -83.00 -46.00   0.50    1.50    --  -70.00 -72.00-134.87   74
 68  ω   -127.00-101.00   0.50    1.50    --  -70.00 -72.00-134.87   52
 69  ω   -124.00 -75.00   0.50    1.50    --  -70.00 -76.00  55.40   98
 70  ω   -126.00 -94.00   0.50    1.50    --  -70.00 -77.00  21.95   64
 71  ω    -72.00 -45.00   0.50    1.50    --  -70.00 -77.00 107.35   54
 72  ω    -72.00 -46.00   0.50    1.50    --  -70.00 -76.00  55.40   52
 73  ω    -86.00 -46.00   0.50    1.50    --  -70.00 -77.00  21.95   80
 74  ω     45.00  70.00   0.50    1.50    --   70.00  77.00 -70.39   50
 75  ω    -79.00 -45.00   0.50    1.50    --  -70.00 -76.00  61.68   68
 76  ω    -91.00 -49.00   0.50    3.50    --  -74.00 -77.00-131.91   84
 77  ω    -84.00 -49.00   0.50    3.50    --  -74.00 -76.00 -20.31   70
 78  ω   -135.00 -94.00   0.50    3.50    --  -74.00 -76.00-170.90   82
 79  ω   -138.00-112.00   0.50    3.50    --  -74.00 -77.00-131.91   52
 80  ω    -83.00 -49.00   0.50    3.50    --  -74.00 -76.00-170.90   68
 81  ω   -140.00 -50.00   0.50    3.50    --  -74.00 -73.00  11.01  180
 82  ω    -77.00 -51.00   0.50    3.50    --  -74.00 -74.00 120.35   52
 83  ω    -85.00 -51.00   0.50    3.50    --  -74.00 -75.00  87.26   68
 84  ω    -97.00 -50.00   0.50    3.50    --  -74.00 -76.00 -77.62   94
 85  ω    -76.00 -50.00   0.50    3.50    --  -74.00 -74.00-150.04   52
 86  ω    -85.00 -49.00   0.50    3.50    --  -74.00 -75.00  43.86   72
 87  ω   -110.00 -53.00   0.50    3.50    --  -78.00 -76.00-155.53  114
 88  ω    -86.00 -53.00   0.50    3.50    --  -78.00 -76.00 170.36   66
 89  ω    -90.00 -54.00   0.50    3.50    --  -78.00 -77.00 153.48   72
 90  ω    -86.00 -53.00   0.50    3.50    --  -78.00 -76.00 -34.44   66
 91  ω    -85.00 -57.00   0.50    3.50    --  -82.00 -77.00 111.73   56
 92  ω    -91.00 -57.00   0.50    3.50    --  -82.00 -76.00-158.92   68
 93  ω   -101.00 -58.00   0.50    3.50    --  -82.00 -75.00-174.93   86
 94  ω   -149.00-106.00   0.50    3.50    --  -82.00 -75.00-174.93   86
 95  ω   -117.00 -92.00   0.50    3.50    --  -82.00 -77.00 111.73   50
 96  ω   -149.00 -57.00   0.50    3.50    --  -82.00 -77.00 -89.70  184
 97  ω    -89.00 -57.00   0.50    3.50    --  -82.00 -75.00  72.80   64
 98  ω    -96.00 -59.00   0.50    3.50    --  -82.00 -77.00  40.74   74
 99  ω   -140.00 -63.00   0.50    3.50    --  -86.00 -74.00  93.59  154
100  ω    -91.00 -62.00   0.50    3.50    --  -86.00 -74.00 -63.45   58
101  ω   -124.00 -62.00   0.50    3.50    --  -86.00 -75.00-159.42  124
102  ω   -109.00 -62.00   0.50    3.50    --  -86.00 -74.00 -49.09   94
103  ω    -94.00 -62.00   0.50    3.50    --  -86.00 -74.00  16.54   64
104  ω   -138.00-112.00   0.50    3.50    --  -86.00 -74.00  16.54   52
105  ω   -154.00 -62.00   0.50    3.50    --  -86.00 -74.00   9.08  184
106  ω    -97.00 -61.00   0.50    3.50    --  -86.00 -77.00 145.41   72
107  ω    -91.00 -61.00   0.50    3.50    --  -86.00 -77.00  50.41   60
108  ω    -90.00 -65.00   0.50    3.50    --  -90.00 -76.00 -76.33   50
109  ω   -155.00 -66.00   0.50    3.50    --  -90.00 -73.00  73.17  178
110  ω    -97.00 -66.00   0.50    3.50    --  -90.00 -72.00 177.84   62
111  ω   -100.00 -65.00   0.50    3.50    --  -90.00 -77.00-106.19   70
112  ω    -99.00 -68.00   0.50    3.50    --  -90.00 -72.00  29.35   62
113  ω    -90.00 -65.00   0.50    3.50    --  -90.00 -76.00 -23.73   50
114  ω    -97.00 -65.00   0.50    3.50    --  -90.00 -75.00 -61.07   64
115  ω    -93.00 -67.00   0.50    3.50    --  -90.00 -76.00 138.55   52
116  ω    -97.00 -68.00   0.50    3.50    --  -90.00 -74.00 161.79   58
117  ω   -141.00-115.00   0.50    3.50    --  -90.00 -74.00 161.79   52
118  ω   -153.00-127.00   0.50    3.50    --  -94.00 -75.00-121.93   52
119  ω    -95.00 -69.00   0.50    3.50    --  -94.00 -75.00  -1.64   52
120  ω   -146.00-120.00   0.50    3.50    --  -94.00 -75.00  -1.64   52
121  ω    -96.00 -70.00   0.50    3.50    --  -94.00 -74.00  13.84   52
122  ω   -108.00 -69.00   0.50    3.50    --  -94.00 -75.00-121.93   78
123  ω   -122.00 -73.00   0.50    3.50    --  -98.00 -75.00-138.09   98
124  ω   -165.00-130.00   0.50    3.50    --  -98.00 -75.00-138.09   70
125  ω   -165.00 -73.00   0.50    3.50    --  -98.00 -76.00 -25.45  184
126  ω   -105.00 -77.00   0.50    3.50    --  -98.00 -65.00 142.84   56
127  ω    120.00 149.00   0.50    3.50    --   98.00  75.00 134.13   58
128  ω     74.00 101.00   0.50    3.50    --   98.00  75.00 134.13   54
129  ω   -164.00-112.00   0.50    3.50    --  -98.00 -65.00 142.84  104
130  ω   -147.00 -77.00   0.50    3.50    --  -99.89 -77.00  30.00  140
131  ω   -105.00 -29.00   0.50    3.50    --  -99.89  96.00-150.00  152
132  ω   -158.00-112.00   0.50    3.50    --  -99.89 -68.00  60.00   92
133  ω   -163.00 -60.00   0.50    3.50    --  -99.89-145.00 -30.00  206
134  ω   -114.00 -78.00   0.50    3.50    --  -99.89 -68.00 -60.00   72
135  ω    -69.00 -34.00   0.50    3.50    --  -99.89  59.00   0.00   70
136  ω   -144.00 -80.00   0.50    3.50    --  -99.89-117.00  90.00  128
137  ω    -83.00 -38.00   0.50    3.50    --  -99.89  68.00  30.00   90
138  ω    -75.00 -29.00   0.50    3.50    --  -99.89  96.00 120.00   92
139  ω   -166.00-140.00   0.50    3.50    --  -99.89 -77.00-180.00   52
140  ω    -68.00 -37.00   0.50    3.50    --  -99.89 117.00 120.00   62
141  ω    -96.00 -70.00   0.50    3.50    --  -99.89 117.00 120.00   52
142  ω   -106.00 -81.00   0.50    3.50    --  -99.89 -68.00  60.00   50
143  ω   -155.00 -78.00   0.50    3.50    --  -99.89 -86.00 120.00  154
144  ω   -100.00 -30.00   0.50    3.50    --  -99.89  96.00  30.00  140
145  ω   -109.00 -60.00   0.50    3.50    --  -99.89 117.00 -90.00   98
146  ω    -61.00 -36.00   0.50    3.50    --  -99.89 145.00  30.00   50
147  ω   -127.00 -67.00   0.50    3.50    --  -99.89 145.00  30.00  120
148  ω    -78.00 -32.00   0.50    3.50    --  -99.89 145.00 -30.00   92
149  ω   -127.00-102.00   0.50    3.50    --  -99.89 145.00 -30.00   50
150  ω   -101.00 -75.00   0.50    3.50    --  -99.89 -77.00-180.00   52
151  ω     78.00 134.00   0.50    3.50    --  101.14  79.00 170.26  112
152  ω     85.00 110.00   0.50    3.50    --  101.14-117.00-120.00   50
153  ω     76.00 165.00   0.50    3.50    --  101.14  77.00 120.00  178
154  ω     50.00  76.00   0.50    3.50    --  101.14-117.00-120.00   52
155  ω     82.00 107.00   0.50    3.50    --  101.14-117.00 -30.00   50
156  ω     50.00  75.00   0.50    3.50    --  101.14-117.00 -30.00   50
157  ω     35.00 101.00   0.50    3.50    --  101.14 -77.00 -90.00  132
158  ω    114.00 164.00   0.50    3.50    --  101.14  50.00  30.00  100
159  ω     79.00 166.00   0.50    3.50    --  101.14  77.00 -90.00  174
160  ω     76.00 136.00   0.50    3.50    --  101.14  77.00   0.00  120
161  ω     80.00 144.00   0.50    3.50    --  101.14  68.00-150.00  128
162  ω    126.00 151.00   0.50    3.50    --  101.14  77.00  60.00   50
163  ω     42.00  96.00   0.50    3.50    --  101.14 -77.00 120.00  108
164  ω     79.00 124.00   0.50    3.50    --  101.14  77.00  60.00   90
165  ω     79.00 150.00   0.50    3.50    --  101.14  77.00-150.00  142
166  ω     77.00 164.00   0.50    3.50    --  101.14  77.00 -30.00  174
167  ω    116.00 154.00   0.50    3.50    --  101.14  77.00 -60.00   76
168  ω     77.00 103.00   0.50    3.50    --  101.14  77.00 -60.00   52
169  ω     77.00 164.00   0.50    3.50    --  101.14  77.00 150.00  174
170  ω     41.00  68.00   0.50    3.50    --  101.14 -59.00 150.00   54
171  ω     76.00 167.00   0.50    3.50    --  101.14  77.00  90.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0812460000
_diffrn_orient_matrix_UB_12      0.0294349000
_diffrn_orient_matrix_UB_13      -0.0390427000
_diffrn_orient_matrix_UB_21      0.0350661000
_diffrn_orient_matrix_UB_22      0.1005188000
_diffrn_orient_matrix_UB_23      -0.0609386000
_diffrn_orient_matrix_UB_31      0.0090597000
_diffrn_orient_matrix_UB_32      -0.1254686000
_diffrn_orient_matrix_UB_33      -0.0579611000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5127
_reflns_number_total             5318
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.041
_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)+(0.0447P)²+1.1060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0752
_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
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C16(H16), C17(H17),
 C18(H18), C19(H19), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C)
;
_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
Co1 Co 1.000000 -0.68506(3) 0.250000 0.01692(9) Uani 1 2 d S T P . .
O1 O 0.87390(6) -0.66550(12) 0.19730(7) 0.0273(2) Uani 1 1 d . . . . .
O2 O 0.93783(6) -0.85992(12) 0.19370(7) 0.0291(2) Uani 1 1 d . . . . .
O3 O 0.82064(7) -0.85173(13) 0.13850(7) 0.0323(3) Uani 1 1 d . . . . .
O7 O 0.80893(6) -0.11390(11) 0.36911(6) 0.0244(2) Uani 1 1 d . . . . .
N1 N 0.95749(6) -0.63093(12) 0.36226(7) 0.0176(2) Uani 1 1 d . . . . .
N2 N 1.000000 -0.46253(17) 0.250000 0.0166(3) Uani 1 2 d S T P . .
N3 N 0.90923(6) -0.46661(13) 0.44241(7) 0.0177(2) Uani 1 1 d . . . . .
N4 N 0.87513(7) -0.79323(14) 0.17547(7) 0.0219(3) Uani 1 1 d . . . . .
C1 C 0.93191(8) -0.69857(16) 0.42936(8) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.93392(8) -0.84234(16) 0.45057(9) 0.0220(3) Uani 1 1 d . . . . .
H2 H 0.955190 -0.911762 0.416977 0.026 Uiso 1 1 calc R U . . .
C3 C 0.90352(8) -0.87872(18) 0.52271(9) 0.0258(3) Uani 1 1 d . . . . .
H3 H 0.904210 -0.975202 0.539234 0.031 Uiso 1 1 calc R U . . .
C4 C 0.87167(9) -0.77593(18) 0.57198(9) 0.0266(3) Uani 1 1 d . . . . .
H4 H 0.850971 -0.805520 0.620773 0.032 Uiso 1 1 calc R U . . .
C5 C 0.86924(8) -0.63349(18) 0.55233(8) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.847538 -0.564585 0.585929 0.029 Uiso 1 1 calc R U . . .
C6 C 0.90085(8) -0.59726(16) 0.47966(8) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.94358(7) -0.49344(15) 0.37214(8) 0.0168(3) Uani 1 1 d . . . . .
C8 C 0.96908(7) -0.39299(15) 0.31060(8) 0.0166(3) Uani 1 1 d . . . . .
C9 C 0.96645(8) -0.24589(16) 0.31135(9) 0.0198(3) Uani 1 1 d . . . . .
H9 H 0.942345 -0.196392 0.352724 0.024 Uiso 1 1 calc R U . . .
C10 C 1.000000 -0.1730(2) 0.250000 0.0210(4) Uani 1 2 d S T P . .
H10 H 1.000001 -0.072220 0.250001 0.025 Uiso 1 2 calc R U P . .
C11 C 0.87946(8) -0.33555(16) 0.47745(9) 0.0209(3) Uani 1 1 d . . . . .
H11A H 0.909284 -0.253623 0.458840 0.025 Uiso 1 1 calc R U . . .
H11B H 0.887222 -0.340361 0.536810 0.025 Uiso 1 1 calc R U . . .
C12 C 0.79382(9) -0.31199(17) 0.45442(9) 0.0244(3) Uani 1 1 d . . . . .
H12A H 0.766337 -0.403474 0.458600 0.029 Uiso 1 1 calc R U . . .
H12B H 0.772657 -0.245755 0.493620 0.029 Uiso 1 1 calc R U . . .
C13 C 0.77753(8) -0.25313(17) 0.37059(9) 0.0241(3) Uani 1 1 d . . . . .
H13A H 0.801623 -0.313964 0.330646 0.029 Uiso 1 1 calc R U . . .
H13B H 0.721173 -0.250199 0.357145 0.029 Uiso 1 1 calc R U . . .
C14 C 0.79784(10) -0.04984(19) 0.29178(9) 0.0303(4) Uani 1 1 d . . . . .
H14A H 0.824875 -0.105394 0.252472 0.045 Uiso 1 1 calc R U . . .
H14B H 0.818438 0.046982 0.293926 0.045 Uiso 1 1 calc R U . . .
H14C H 0.742566 -0.047020 0.275723 0.045 Uiso 1 1 calc R U . . .
Co2 Co 0.500000 -0.21599(3) 0.250000 0.01564(9) Uani 1 2 d S T P . .
O4 O 0.42290(6) -0.38472(12) 0.27340(7) 0.0279(2) Uani 1 1 d . . . . .
O5 O 0.37934(6) -0.17936(11) 0.30381(6) 0.0243(2) Uani 1 1 d . . . . .
O6 O 0.30856(6) -0.36722(12) 0.32062(6) 0.0282(2) Uani 1 1 d . . . . .
O8 O 0.68974(6) 0.33639(11) 0.39865(6) 0.0240(2) Uani 1 1 d . . . . .
N5 N 0.55016(6) -0.16597(12) 0.36406(7) 0.0166(2) Uani 1 1 d . . . . .
N6 N 0.500000 0.00462(18) 0.250000 0.0162(3) Uani 1 2 d S T P . .
N7 N 0.58465(6) -0.00168(13) 0.45639(7) 0.0165(2) Uani 1 1 d . . . . .
N8 N 0.36795(7) -0.31110(13) 0.30021(7) 0.0206(3) Uani 1 1 d . . . . .
C15 C 0.57527(7) -0.23498(15) 0.43401(8) 0.0168(3) Uani 1 1 d . . . . .
C16 C 0.57972(8) -0.37957(16) 0.45156(9) 0.0208(3) Uani 1 1 d . . . . .
H16 H 0.564288 -0.449159 0.412534 0.025 Uiso 1 1 calc R U . . .
C17 C 0.60752(8) -0.41714(17) 0.52812(9) 0.0234(3) Uani 1 1 d . . . . .
H17 H 0.611114 -0.514766 0.542029 0.028 Uiso 1 1 calc R U . . .
C18 C 0.63065(9) -0.31455(17) 0.58606(9) 0.0241(3) Uani 1 1 d . . . . .
H18 H 0.649786 -0.344945 0.637932 0.029 Uiso 1 1 calc R U . . .
C19 C 0.62639(8) -0.17132(17) 0.56988(9) 0.0215(3) Uani 1 1 d . . . . .
H19 H 0.642114 -0.102274 0.609109 0.026 Uiso 1 1 calc R U . . .
C20 C 0.59763(7) -0.13310(15) 0.49244(8) 0.0173(3) Uani 1 1 d . . . . .
C21 C 0.55674(7) -0.02757(15) 0.37911(8) 0.0159(3) Uani 1 1 d . . . . .
C22 C 0.53070(7) 0.07388(15) 0.31491(8) 0.0165(3) Uani 1 1 d . . . . .
C23 C 0.53389(8) 0.22125(15) 0.31550(9) 0.0209(3) Uani 1 1 d . . . . .
H23 H 0.558607 0.270991 0.359553 0.025 Uiso 1 1 calc R U . . .
C24 C 0.500000 0.2935(2) 0.250000 0.0232(4) Uani 1 2 d S T P . .
H24 H 0.500001 0.394243 0.250000 0.028 Uiso 1 2 calc R U P . .
C25 C 0.60347(8) 0.13133(15) 0.49974(8) 0.0193(3) Uani 1 1 d . . . . .
H25A H 0.586582 0.124260 0.555327 0.023 Uiso 1 1 calc R U . . .
H25B H 0.574997 0.210733 0.472636 0.023 Uiso 1 1 calc R U . . .
C26 C 0.68986(8) 0.16238(16) 0.50259(8) 0.0206(3) Uani 1 1 d . . . . .
H26A H 0.701339 0.241664 0.540460 0.025 Uiso 1 1 calc R U . . .
H26B H 0.718251 0.077883 0.523796 0.025 Uiso 1 1 calc R U . . .
C27 C 0.71893(8) 0.20054(16) 0.42156(9) 0.0196(3) Uani 1 1 d . . . . .
H27A H 0.776084 0.202105 0.424937 0.024 Uiso 1 1 calc R U . . .
H27B H 0.701332 0.128961 0.380938 0.024 Uiso 1 1 calc R U . . .
C28 C 0.71710(10) 0.3783(2) 0.32335(10) 0.0331(4) Uani 1 1 d . . . . .
H28A H 0.703035 0.306096 0.282676 0.050 Uiso 1 1 calc R U . . .
H28B H 0.773389 0.388391 0.328598 0.050 Uiso 1 1 calc R U . . .
H28C H 0.693701 0.469210 0.306918 0.050 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
Co1 O1 2.3140(11) . ?
Co1 O1 2.3140(11) 2_755 ?
Co1 O2 2.1527(11) . ?
Co1 O2 2.1527(11) 2_755 ?
Co1 N1 2.1134(12) . ?
Co1 N1 2.1134(12) 2_755 ?
Co1 N2 2.0975(17) . ?
O1 N4 1.2582(17) . ?
O2 N4 1.2768(17) . ?
O3 N4 1.2267(16) . ?
O7 C13 1.4218(19) . ?
O7 C14 1.4240(18) . ?
N1 C1 1.3830(18) . ?
N1 C7 1.3304(18) . ?
N2 C8 1.3424(16) 2_755 ?
N2 C8 1.3424(16) . ?
N3 C6 1.3904(19) . ?
N3 C7 1.3689(17) . ?
N3 C11 1.4732(18) . ?
C1 C2 1.400(2) . ?
C1 C6 1.400(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(2) . ?
C7 C8 1.4824(19) . ?
C8 C9 1.387(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3884(18) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.528(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.512(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Co2 O4 2.1297(11) . ?
Co2 O4 2.1297(11) 2_655 ?
Co2 O5 2.3532(11) 2_655 ?
Co2 O5 2.3532(11) . ?
Co2 N5 2.0929(11) 2_655 ?
Co2 N5 2.0928(11) . ?
Co2 N6 2.0794(17) . ?
O4 N8 1.2817(16) . ?
O5 N8 1.2582(16) . ?
O6 N8 1.2251(16) . ?
O8 C27 1.4206(18) . ?
O8 C28 1.4235(19) . ?
N5 C15 1.3806(17) . ?
N5 C21 1.3320(18) . ?
N6 C22 1.3439(16) . ?
N6 C22 1.3439(15) 2_655 ?
N7 C20 1.3887(18) . ?
N7 C21 1.3682(17) . ?
N7 C25 1.4731(18) . ?
C15 C16 1.395(2) . ?
C15 C20 1.404(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.406(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(2) . ?
C21 C22 1.4835(19) . ?
C22 C23 1.390(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3851(18) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5253(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.512(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 Co1 O1 170.86(6) 2_755 . ?
O2 Co1 O1 131.51(4) . 2_755 ?
O2 Co1 O1 57.26(4) . . ?
O2 Co1 O1 131.51(4) 2_755 . ?
O2 Co1 O1 57.26(4) 2_755 2_755 ?
O2 Co1 O2 80.07(6) 2_755 . ?
N1 Co1 O1 91.10(4) 2_755 . ?
N1 Co1 O1 86.70(4) 2_755 2_755 ?
N1 Co1 O1 91.10(4) . 2_755 ?
N1 Co1 O1 86.70(4) . . ?
N1 Co1 O2 89.59(4) 2_755 . ?
N1 Co1 O2 112.14(5) 2_755 2_755 ?
N1 Co1 O2 89.59(4) . 2_755 ?
N1 Co1 O2 112.14(5) . . ?
N1 Co1 N1 152.06(7) 2_755 . ?
N2 Co1 O1 85.43(3) . 2_755 ?
N2 Co1 O1 85.43(3) . . ?
N2 Co1 O2 139.97(3) . . ?
N2 Co1 O2 139.97(3) . 2_755 ?
N2 Co1 N1 76.03(3) . 2_755 ?
N2 Co1 N1 76.03(3) . . ?
N4 O1 Co1 90.04(8) . . ?
N4 O2 Co1 97.08(8) . . ?
C13 O7 C14 112.12(12) . . ?
C1 N1 Co1 138.58(10) . . ?
C7 N1 Co1 114.86(9) . . ?
C7 N1 C1 106.23(12) . . ?
C8 N2 Co1 119.23(9) . . ?
C8 N2 Co1 119.23(9) 2_755 . ?
C8 N2 C8 121.54(17) . 2_755 ?
C6 N3 C11 121.15(11) . . ?
C7 N3 C6 106.29(12) . . ?
C7 N3 C11 132.46(12) . . ?
O1 N4 O2 115.59(12) . . ?
O3 N4 O1 123.28(13) . . ?
O3 N4 O2 121.12(13) . . ?
N1 C1 C2 130.20(14) . . ?
N1 C1 C6 108.86(12) . . ?
C6 C1 C2 120.93(13) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 116.96(15) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.37(15) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.64(14) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 122.2 . . ?
C4 C5 C6 115.68(15) . . ?
C6 C5 H5 122.2 . . ?
N3 C6 C1 106.43(12) . . ?
N3 C6 C5 131.16(14) . . ?
C1 C6 C5 122.41(14) . . ?
N1 C7 N3 112.18(12) . . ?
N1 C7 C8 118.20(12) . . ?
N3 C7 C8 129.55(13) . . ?
N2 C8 C7 110.95(12) . . ?
N2 C8 C9 120.65(13) . . ?
C9 C8 C7 128.37(12) . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.19(14) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 C9 120.68(19) 2_755 . ?
C9 C10 H10 119.7 2_755 . ?
C9 C10 H10 119.7 . . ?
N3 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
N3 C11 C12 112.46(12) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.11(12) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
O7 C13 C12 107.74(12) . . ?
O7 C13 H13A 110.2 . . ?
O7 C13 H13B 110.2 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
O7 C14 H14A 109.5 . . ?
O7 C14 H14B 109.5 . . ?
O7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 Co2 O4 83.38(6) . 2_655 ?
O4 Co2 O5 57.05(4) 2_655 2_655 ?
O4 Co2 O5 139.73(4) 2_655 . ?
O4 Co2 O5 57.05(4) . . ?
O4 Co2 O5 139.73(4) . 2_655 ?
O5 Co2 O5 163.13(5) 2_655 . ?
N5 Co2 O4 95.94(4) . 2_655 ?
N5 Co2 O4 103.47(4) . . ?
N5 Co2 O4 95.94(4) 2_655 . ?
N5 Co2 O4 103.48(4) 2_655 2_655 ?
N5 Co2 O5 88.99(4) 2_655 . ?
N5 Co2 O5 88.99(4) . 2_655 ?
N5 Co2 O5 87.22(4) . . ?
N5 Co2 O5 87.22(4) 2_655 2_655 ?
N5 Co2 N5 153.96(7) . 2_655 ?
N6 Co2 O4 138.31(3) . . ?
N6 Co2 O4 138.31(3) . 2_655 ?
N6 Co2 O5 81.56(3) . 2_655 ?
N6 Co2 O5 81.56(3) . . ?
N6 Co2 N5 76.98(3) . 2_655 ?
N6 Co2 N5 76.98(3) . . ?
N8 O4 Co2 98.55(8) . . ?
N8 O5 Co2 88.74(8) . . ?
C27 O8 C28 110.71(12) . . ?
C15 N5 Co2 138.67(10) . . ?
C21 N5 Co2 114.66(9) . . ?
C21 N5 C15 106.49(11) . . ?
C22 N6 Co2 119.06(9) . . ?
C22 N6 Co2 119.06(9) 2_655 . ?
C22 N6 C22 121.87(17) . 2_655 ?
C20 N7 C25 121.50(11) . . ?
C21 N7 C20 106.60(11) . . ?
C21 N7 C25 131.85(12) . . ?
O5 N8 O4 115.65(12) . . ?
O6 N8 O4 121.31(12) . . ?
O6 N8 O5 123.05(13) . . ?
N5 C15 C16 130.34(13) . . ?
N5 C15 C20 108.74(12) . . ?
C16 C15 C20 120.92(13) . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 117.10(14) . . ?
C17 C16 H16 121.5 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.68(14) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.01(14) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 121.8 . . ?
C18 C19 C20 116.35(14) . . ?
C20 C19 H19 121.8 . . ?
N7 C20 C15 106.28(11) . . ?
N7 C20 C19 131.78(13) . . ?
C19 C20 C15 121.94(14) . . ?
N5 C21 N7 111.89(12) . . ?
N5 C21 C22 118.50(12) . . ?
N7 C21 C22 129.54(12) . . ?
N6 C22 C21 110.73(12) . . ?
N6 C22 C23 120.32(13) . . ?
C23 C22 C21 128.95(12) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.07(14) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 C23 121.14(19) 2_655 . ?
C23 C24 H24 119.4 . . ?
C23 C24 H24 119.4 2_655 . ?
N7 C25 H25A 109.3 . . ?
N7 C25 H25B 109.3 . . ?
N7 C25 C26 111.48(11) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.53(12) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
O8 C27 C26 108.70(12) . . ?
O8 C27 H27A 109.9 . . ?
O8 C27 H27B 109.9 . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.916
_oxdiff_exptl_absorpt_empirical_full_min 0.610
####################################################################### 
# 
# 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 2480139'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_audit_creation_date             2025-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H30 Cl3 Dy N5 O3'
_chemical_formula_sum            'C27 H30 Cl3 Dy N5 O3'
_chemical_formula_weight         741.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Dy Cl3 O N C'
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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0187(6)
_cell_length_b                   10.3728(5)
_cell_length_c                   14.5974(8)
_cell_angle_alpha                84.316(4)
_cell_angle_beta                 72.513(5)
_cell_angle_gamma                75.452(4)
_cell_volume                     1400.04(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    180
_cell_measurement_theta_max      27.0630
_cell_measurement_theta_min      2.2550
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.721
_exptl_absorpt_coefficient_mu    2.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish colourless'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15566
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      180
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00  90.00   1.00  150.00    --    0.00 180.00  86.00  180
  2  ω    -10.00  60.00   1.00  150.00    --    0.00 180.00 318.00   70
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0556037000
_diffrn_orient_matrix_UB_12      -0.0138681000
_diffrn_orient_matrix_UB_13      0.0227733000
_diffrn_orient_matrix_UB_21      -0.0394947000
_diffrn_orient_matrix_UB_22      0.0520482000
_diffrn_orient_matrix_UB_23      0.0324489000
_diffrn_orient_matrix_UB_31      -0.0342820000
_diffrn_orient_matrix_UB_32      -0.0457466000
_diffrn_orient_matrix_UB_33      0.0320246000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5189
_reflns_number_total             6159
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.077
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.014
_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)+(0.0697P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1295
_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,H) groups
2.a Rotating group:
 O1(H1a,H1b)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23a,H23b), C19(H19a,H19b), C20(H20a,H20b), C24(H24a,H24b), C25(H25a,H25b)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C2(H2), C16(H16), C18(H18), C9(H9), C17(H17), C5(H5), C11(H11),
 C3(H3), C10(H10), C4(H4), C21(H21)
2.d Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C22(H22a,H22b,H22c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.93167(3) 0.68510(2) 0.81681(2) 0.02218(11) Uani 1 1 d . . . . .
Cl1 Cl 0.79399(17) 0.53953(14) 0.95680(11) 0.0291(3) Uani 1 1 d . . . . .
Cl2 Cl 1.0230(2) 0.80062(16) 0.92885(13) 0.0386(4) Uani 1 1 d . . . . .
Cl3 Cl 1.0576(2) 0.82063(16) 0.67005(12) 0.0413(4) Uani 1 1 d . . . . .
O1 O 1.1375(4) 0.5181(4) 0.8387(3) 0.0283(9) Uani 1 1 d . . . . .
H1A H 1.1285 0.4414 0.8298 0.042 Uiso 1 1 d R U . . .
H1B H 1.1377 0.5158 0.8971 0.042 Uiso 1 1 d R U . . .
O2 O 0.1928(5) 1.2480(4) 0.8020(3) 0.0318(10) Uani 1 1 d . . . . .
O3 O 0.6584(5) 0.1429(5) 0.5893(4) 0.0401(12) Uani 1 1 d . . . . .
N2 N 0.7180(5) 0.6505(5) 0.7643(4) 0.0240(10) Uani 1 1 d . . . . .
N4 N 0.9369(6) 0.3826(5) 0.6051(4) 0.0259(11) Uani 1 1 d . . . . .
N5 N 0.4750(5) 0.9581(5) 0.8646(4) 0.0256(11) Uani 1 1 d . . . . .
N3 N 0.7104(5) 0.8706(5) 0.8460(4) 0.0251(11) Uani 1 1 d . . . . .
N1 N 0.9924(5) 0.5189(5) 0.6896(4) 0.0258(11) Uani 1 1 d . . . . .
C27 C 0.6778(6) 1.0018(5) 0.8741(4) 0.0241(12) Uani 1 1 d . . . . .
C12 C 0.5841(6) 0.7204(6) 0.8073(4) 0.0240(12) Uani 1 1 d . . . . .
C6 C 1.0827(7) 0.3726(6) 0.5698(4) 0.0262(13) Uani 1 1 d . . . . .
C15 C 0.4659(7) 1.1883(6) 0.9152(4) 0.0278(13) Uani 1 1 d . . . . .
H15 H 0.3666 1.2254 0.9225 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5869(6) 0.8503(6) 0.8409(4) 0.0249(12) Uani 1 1 d . . . . .
C14 C 0.5319(7) 1.0575(6) 0.8862(4) 0.0259(12) Uani 1 1 d . . . . .
C8 C 0.7351(6) 0.5304(6) 0.7277(4) 0.0242(12) Uani 1 1 d . . . . .
C1 C 1.1166(7) 0.4570(6) 0.6242(4) 0.0258(12) Uani 1 1 d . . . . .
C2 C 1.2588(7) 0.4679(6) 0.6043(5) 0.0288(13) Uani 1 1 d . . . . .
H2 H 1.2846 0.5231 0.6411 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8862(7) 0.4731(5) 0.6765(4) 0.0233(12) Uani 1 1 d . . . . .
C16 C 0.5537(7) 1.2602(6) 0.9326(4) 0.0315(14) Uani 1 1 d . . . . .
H16 H 0.5134 1.3494 0.9530 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7656(7) 1.0757(6) 0.8918(4) 0.0275(13) Uani 1 1 d . . . . .
H18 H 0.8651 1.0388 0.8843 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6189(7) 0.4728(6) 0.7401(4) 0.0268(13) Uani 1 1 d . . . . .
H9 H 0.6327 0.3856 0.7186 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3238(6) 0.9797(6) 0.8656(5) 0.0271(13) Uani 1 1 d . . . . .
H23A H 0.2657 1.0549 0.9079 0.033 Uiso 1 1 calc R U . . .
H23B H 0.2889 0.8992 0.8936 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8593(7) 0.3008(6) 0.5723(4) 0.0288(13) Uani 1 1 d . . . . .
H19A H 0.9062 0.2806 0.5036 0.035 Uiso 1 1 calc R U . . .
H19B H 0.7588 0.3509 0.5793 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7009(7) 1.2059(6) 0.9210(5) 0.0315(14) Uani 1 1 d . . . . .
H17 H 0.7576 1.2594 0.9333 0.038 Uiso 1 1 calc R U . . .
C5 C 1.1862(7) 0.2974(6) 0.4942(5) 0.0310(14) Uani 1 1 d . . . . .
H5 H 1.1624 0.2393 0.4585 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0506(8) 1.2297(7) 0.8236(5) 0.0371(15) Uani 1 1 d . . . . .
H26A H 0.0279 1.2228 0.7637 0.056 Uiso 1 1 calc R U . . .
H26B H -0.0176 1.3059 0.8594 0.056 Uiso 1 1 calc R U . . .
H26C H 0.0433 1.1478 0.8625 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4637(7) 0.6718(6) 0.8175(5) 0.0324(14) Uani 1 1 d . . . . .
H11 H 0.3698 0.7235 0.8464 0.039 Uiso 1 1 calc R U . . .
C3 C 1.3606(7) 0.3955(6) 0.5292(5) 0.0338(15) Uani 1 1 d . . . . .
H3 H 1.4577 0.4022 0.5142 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4837(7) 0.5465(7) 0.7845(5) 0.0360(15) Uani 1 1 d . . . . .
H10 H 0.4025 0.5103 0.7926 0.043 Uiso 1 1 calc R U . . .
C4 C 1.3253(8) 0.3136(6) 0.4752(5) 0.0367(16) Uani 1 1 d . . . . .
H4 H 1.3986 0.2670 0.4235 0.044 Uiso 1 1 calc R U . . .
C20 C 0.8603(8) 0.1702(6) 0.6323(5) 0.0341(15) Uani 1 1 d . . . . .
H20A H 0.9603 0.1262 0.6319 0.041 Uiso 1 1 calc R U . . .
H20B H 0.8033 0.1904 0.6997 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7977(7) 0.0763(6) 0.5929(5) 0.0337(15) Uani 1 1 d . . . . .
H21 H 0.8447 -0.0125 0.5738 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2993(7) 1.0094(6) 0.7675(5) 0.0313(14) Uani 1 1 d . . . . .
H24A H 0.2068 0.9896 0.7695 0.038 Uiso 1 1 calc R U . . .
H24B H 0.3769 0.9502 0.7202 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2962(7) 1.1548(7) 0.7341(5) 0.0346(15) Uani 1 1 d . . . . .
H25A H 0.3929 1.1712 0.7235 0.042 Uiso 1 1 calc R U . . .
H25B H 0.2731 1.1699 0.6720 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6040(9) 0.0669(8) 0.5392(7) 0.053(2) Uani 1 1 d . . . . .
H22A H 0.6710 0.0476 0.4751 0.079 Uiso 1 1 calc R U . . .
H22B H 0.5101 0.1176 0.5333 0.079 Uiso 1 1 calc R U . . .
H22C H 0.5934 -0.0169 0.5748 0.079 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 Cl1 2.6646(15) . ?
Dy1 Cl2 2.6049(15) . ?
Dy1 Cl3 2.6128(17) . ?
Dy1 O1 2.418(4) . ?
Dy1 N2 2.593(5) . ?
Dy1 N3 2.500(5) . ?
Dy1 N1 2.493(5) . ?
O1 H1A 0.8503 . ?
O1 H1B 0.8506 . ?
O2 C26 1.422(8) . ?
O2 C25 1.434(7) . ?
O3 C21 1.407(8) . ?
O3 C22 1.423(8) . ?
N2 C12 1.347(7) . ?
N2 C8 1.356(7) . ?
N4 C6 1.376(8) . ?
N4 C7 1.365(7) . ?
N4 C19 1.479(7) . ?
N5 C13 1.356(8) . ?
N5 C14 1.398(8) . ?
N5 C23 1.470(8) . ?
N3 C27 1.390(7) . ?
N3 C13 1.331(8) . ?
N1 C1 1.370(8) . ?
N1 C7 1.338(7) . ?
C27 C14 1.394(9) . ?
C27 C18 1.394(8) . ?
C12 C13 1.489(8) . ?
C12 C11 1.383(8) . ?
C6 C1 1.401(8) . ?
C6 C5 1.406(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.397(8) . ?
C15 C16 1.376(9) . ?
C8 C7 1.469(8) . ?
C8 C9 1.395(8) . ?
C1 C2 1.397(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.391(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.539(9) . ?
C17 H17 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.386(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.377(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(10) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.519(8) . ?
C21 H21 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.534(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
Cl2 Dy1 Cl1 95.04(5) . . ?
Cl2 Dy1 Cl3 89.65(6) . . ?
Cl3 Dy1 Cl1 175.29(5) . . ?
O1 Dy1 Cl1 81.28(11) . . ?
O1 Dy1 Cl2 77.02(10) . . ?
O1 Dy1 Cl3 100.32(11) . . ?
O1 Dy1 N2 127.92(14) . . ?
O1 Dy1 N3 162.57(15) . . ?
O1 Dy1 N1 74.00(15) . . ?
N2 Dy1 Cl1 73.96(12) . . ?
N2 Dy1 Cl2 148.83(11) . . ?
N2 Dy1 Cl3 101.71(12) . . ?
N3 Dy1 Cl1 90.13(12) . . ?
N3 Dy1 Cl2 88.76(12) . . ?
N3 Dy1 Cl3 89.46(12) . . ?
N3 Dy1 N2 62.76(15) . . ?
N1 Dy1 Cl1 95.12(12) . . ?
N1 Dy1 Cl2 147.36(13) . . ?
N1 Dy1 Cl3 81.14(12) . . ?
N1 Dy1 N2 63.74(16) . . ?
N1 Dy1 N3 122.14(17) . . ?
Dy1 O1 H1A 109.5 . . ?
Dy1 O1 H1B 109.5 . . ?
H1A O1 H1B 104.5 . . ?
C26 O2 C25 113.0(5) . . ?
C21 O3 C22 110.6(5) . . ?
C12 N2 Dy1 119.0(4) . . ?
C12 N2 C8 119.0(5) . . ?
C8 N2 Dy1 116.4(4) . . ?
C6 N4 C19 123.9(5) . . ?
C7 N4 C6 106.7(5) . . ?
C7 N4 C19 129.3(5) . . ?
C13 N5 C14 105.8(5) . . ?
C13 N5 C23 131.2(5) . . ?
C14 N5 C23 123.0(5) . . ?
C27 N3 Dy1 134.2(4) . . ?
C13 N3 Dy1 120.6(4) . . ?
C13 N3 C27 105.1(5) . . ?
C1 N1 Dy1 134.9(4) . . ?
C7 N1 Dy1 118.5(4) . . ?
C7 N1 C1 106.6(5) . . ?
N3 C27 C14 109.2(5) . . ?
N3 C27 C18 130.1(6) . . ?
C18 C27 C14 120.7(5) . . ?
N2 C12 C13 111.2(5) . . ?
N2 C12 C11 122.1(5) . . ?
C11 C12 C13 126.8(5) . . ?
N4 C6 C1 106.7(5) . . ?
N4 C6 C5 130.5(6) . . ?
C1 C6 C5 122.8(6) . . ?
C14 C15 H15 122.0 . . ?
C16 C15 H15 122.0 . . ?
C16 C15 C14 115.9(6) . . ?
N5 C13 C12 126.8(5) . . ?
N3 C13 N5 113.5(5) . . ?
N3 C13 C12 119.6(5) . . ?
C27 C14 N5 106.4(5) . . ?
C27 C14 C15 122.9(6) . . ?
C15 C14 N5 130.7(6) . . ?
N2 C8 C7 111.9(5) . . ?
N2 C8 C9 121.7(5) . . ?
C9 C8 C7 126.5(5) . . ?
N1 C1 C6 108.6(5) . . ?
N1 C1 C2 131.7(5) . . ?
C2 C1 C6 119.7(5) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.7(6) . . ?
C3 C2 H2 121.1 . . ?
N4 C7 C8 127.3(5) . . ?
N1 C7 N4 111.4(5) . . ?
N1 C7 C8 120.9(5) . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.1(6) . . ?
C17 C16 H16 119.0 . . ?
C27 C18 H18 121.5 . . ?
C17 C18 C27 116.9(6) . . ?
C17 C18 H18 121.5 . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.7(6) . . ?
C10 C9 H9 121.1 . . ?
N5 C23 H23A 108.7 . . ?
N5 C23 H23B 108.7 . . ?
N5 C23 C24 114.1(5) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
N4 C19 H19A 109.7 . . ?
N4 C19 H19B 109.7 . . ?
N4 C19 C20 109.8(5) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.5(6) . . ?
C18 C17 H17 119.2 . . ?
C6 C5 H5 122.1 . . ?
C4 C5 C6 115.7(6) . . ?
C4 C5 H5 122.1 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C11 H11 120.9 . . ?
C10 C11 C12 118.1(6) . . ?
C10 C11 H11 120.9 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(6) . . ?
C4 C3 H3 119.0 . . ?
C9 C10 C11 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C5 C4 C3 122.0(6) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.2(5) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
O3 C21 C20 108.6(5) . . ?
O3 C21 H21 125.7 . . ?
C20 C21 H21 125.7 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.7(5) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
O2 C25 C24 112.7(5) . . ?
O2 C25 H25A 109.0 . . ?
O2 C25 H25B 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 N2 C12 C13 28.6(6) . . . . ?
Dy1 N2 C12 C11 -150.8(5) . . . . ?
Dy1 N2 C8 C7 -31.6(6) . . . . ?
Dy1 N2 C8 C9 148.0(5) . . . . ?
Dy1 N3 C27 C14 -175.5(4) . . . . ?
Dy1 N3 C27 C18 3.2(10) . . . . ?
Dy1 N3 C13 N5 176.0(4) . . . . ?
Dy1 N3 C13 C12 -6.7(7) . . . . ?
Dy1 N1 C1 C6 -179.5(4) . . . . ?
Dy1 N1 C1 C2 -1.2(11) . . . . ?
Dy1 N1 C7 N4 -179.6(4) . . . . ?
Dy1 N1 C7 C8 7.1(7) . . . . ?
N2 C12 C13 N5 162.2(6) . . . . ?
N2 C12 C13 N3 -14.8(8) . . . . ?
N2 C12 C11 C10 1.7(10) . . . . ?
N2 C8 C7 N4 -155.2(6) . . . . ?
N2 C8 C7 N1 17.0(8) . . . . ?
N2 C8 C9 C10 4.9(9) . . . . ?
N4 C6 C1 N1 -1.3(7) . . . . ?
N4 C6 C1 C2 -179.8(6) . . . . ?
N4 C6 C5 C4 178.0(6) . . . . ?
N4 C19 C20 C21 -173.0(5) . . . . ?
N5 C23 C24 C25 -79.7(6) . . . . ?
N3 C27 C14 N5 -0.2(7) . . . . ?
N3 C27 C14 C15 179.4(5) . . . . ?
N3 C27 C18 C17 -178.9(6) . . . . ?
N1 C1 C2 C3 -176.8(7) . . . . ?
C27 N3 C13 N5 -0.6(7) . . . . ?
C27 N3 C13 C12 176.7(5) . . . . ?
C27 C18 C17 C16 0.3(9) . . . . ?
C12 N2 C8 C7 175.2(5) . . . . ?
C12 N2 C8 C9 -5.2(9) . . . . ?
C12 C11 C10 C9 -1.9(11) . . . . ?
C6 N4 C7 N1 -1.2(7) . . . . ?
C6 N4 C7 C8 171.6(6) . . . . ?
C6 N4 C19 C20 88.3(7) . . . . ?
C6 C1 C2 C3 1.3(9) . . . . ?
C6 C5 C4 C3 1.9(10) . . . . ?
C15 C16 C17 C18 -0.4(10) . . . . ?
C13 N5 C14 C27 -0.2(6) . . . . ?
C13 N5 C14 C15 -179.7(6) . . . . ?
C13 N5 C23 C24 -78.8(8) . . . . ?
C13 N3 C27 C14 0.5(7) . . . . ?
C13 N3 C27 C18 179.1(6) . . . . ?
C13 C12 C11 C10 -177.6(6) . . . . ?
C14 N5 C13 N3 0.5(7) . . . . ?
C14 N5 C13 C12 -176.6(6) . . . . ?
C14 N5 C23 C24 98.1(6) . . . . ?
C14 C27 C18 C17 -0.4(9) . . . . ?
C14 C15 C16 C17 0.6(9) . . . . ?
C8 N2 C12 C13 -178.8(5) . . . . ?
C8 N2 C12 C11 1.8(9) . . . . ?
C8 C9 C10 C11 -1.3(10) . . . . ?
C1 N1 C7 N4 0.4(7) . . . . ?
C1 N1 C7 C8 -173.0(5) . . . . ?
C1 C6 C5 C4 -1.1(9) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
C2 C3 C4 C5 -1.2(11) . . . . ?
C7 N4 C6 C1 1.5(7) . . . . ?
C7 N4 C6 C5 -177.7(6) . . . . ?
C7 N4 C19 C20 -87.3(7) . . . . ?
C7 N1 C1 C6 0.6(7) . . . . ?
C7 N1 C1 C2 178.9(7) . . . . ?
C7 C8 C9 C10 -175.5(6) . . . . ?
C16 C15 C14 N5 178.8(6) . . . . ?
C16 C15 C14 C27 -0.7(9) . . . . ?
C18 C27 C14 N5 -179.0(5) . . . . ?
C18 C27 C14 C15 0.6(9) . . . . ?
C9 C8 C7 N4 25.2(10) . . . . ?
C9 C8 C7 N1 -162.7(6) . . . . ?
C23 N5 C13 N3 177.8(6) . . . . ?
C23 N5 C13 C12 0.7(10) . . . . ?
C23 N5 C14 C27 -177.8(5) . . . . ?
C23 N5 C14 C15 2.7(10) . . . . ?
C23 C24 C25 O2 -54.8(7) . . . . ?
C19 N4 C6 C1 -175.0(5) . . . . ?
C19 N4 C6 C5 5.9(10) . . . . ?
C19 N4 C7 N1 175.0(6) . . . . ?
C19 N4 C7 C8 -12.2(10) . . . . ?
C19 C20 C21 O3 -56.0(7) . . . . ?
C5 C6 C1 N1 178.0(6) . . . . ?
C5 C6 C1 C2 -0.5(10) . . . . ?
C26 O2 C25 C24 -57.2(7) . . . . ?
C11 C12 C13 N5 -18.5(10) . . . . ?
C11 C12 C13 N3 164.6(6) . . . . ?
C22 O3 C21 C20 171.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.355
_oxdiff_exptl_absorpt_empirical_full_min 0.796
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2480137'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_audit_creation_date             2025-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H29 Br2 Co N5 O2'
_chemical_formula_sum            'C27 H29 Br2 Co N5 O2'
_chemical_formula_weight         674.30
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.97860(10)
_cell_length_b                   10.93360(10)
_cell_length_c                   13.9927(2)
_cell_angle_alpha                108.8070(10)
_cell_angle_beta                 103.9280(10)
_cell_angle_gamma                103.5930(10)
_cell_volume                     1318.94(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10571
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      68.3140
_cell_measurement_theta_min      3.5420
_shelx_estimated_absorpt_T_max   0.390
_shelx_estimated_absorpt_T_min   0.181
_exptl_absorpt_coefficient_mu    8.934
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15101
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.262
_diffrn_reflns_theta_min         3.554
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -12.00   0.50    0.25    --  -42.75 125.00 -97.00  158
  2  ω   -103.00 -23.00   0.50    0.25    --  -42.75 145.00  69.00  160
  3  ω   -109.00 -59.00   0.50    0.25    --  -42.75-145.00  17.00  100
  4  ω     59.00 112.00   0.50    0.25    --   44.32 145.00  69.00  106
  5  ω     12.00  93.00   0.50    0.25    --   44.32-125.00-175.00  162
  6  ω     23.00 106.00   0.50    0.25    --   44.32-145.00  17.00  166
  7  ω   -161.00 -59.00   0.50    0.90    --  -93.31-145.00  17.00  204
  8  ω   -112.00 -28.00   0.50    0.90    --  -93.31 125.00 -97.00  168
  9  ω   -127.00 -35.00   0.50    0.90    --  -93.31 145.00  69.00  184
 10  ω   -140.00-115.00   0.50    0.90    --  -93.31-125.00-175.00   50
 11  ω     67.00  93.00   0.50    0.90    --   94.87-125.00-175.00   52
 12  ω     53.00  79.00   0.50    0.90    --   94.87-145.00  17.00   52
 13  ω     86.00 111.00   0.50    0.90    --   94.87 145.00  69.00   50
 14  ω    111.00 159.00   0.50    0.90    --   94.87 125.00 -97.00   96
 15  ω     -1.00  31.00   0.50    0.25    --  -42.75  11.00  60.00   64
 16  ω   -109.00 -76.00   0.50    0.25    --  -42.75-138.00 -90.00   66
 17  ω    -28.00  26.00   0.50    0.25    --  -42.75  21.00  30.00  108
 18  ω    -37.00  18.00   0.50    0.25    --  -42.75  32.00 -60.00  110
 19  ω   -117.00 -78.00   0.50    0.25    --  -42.75 -11.00 150.00   78
 20  ω    -73.00 -37.00   0.50    0.25    --  -42.75 -11.00 150.00   72
 21  ω    -93.00 -46.00   0.50    0.25    --  -42.75 -32.00  60.00   94
 22  ω      2.00  28.00   0.50    0.25    --   44.32 -43.00  30.00   52
 23  ω    -28.00   5.00   0.50    0.25    --   44.32 -11.00-120.00   66
 24  ω    -25.00  19.00   0.50    0.25    --   44.32 -21.00-120.00   88
 25  ω    -19.00  22.00   0.50    0.25    --   44.32 -21.00   0.00   82
 26  ω    -14.00  32.00   0.50    0.25    --   44.32 -32.00 150.00   92
 27  ω    -69.00 -30.00   0.50    0.90    --  -93.31 117.00 -30.00   78
 28  ω   -153.00-113.00   0.50    0.90    --  -93.31 -77.00 120.00   80
 29  ω    -69.00 -39.00   0.50    0.90    --  -93.31  77.00 -60.00   60
 30  ω   -106.00 -73.00   0.50    0.90    --  -93.31  77.00 -60.00   66
 31  ω   -136.00 -88.00   0.50    0.90    --  -93.31 -25.00   0.00   96
 32  ω   -105.00 -23.00   0.50    0.90    --  -93.31  96.00  90.00  164
 33  ω   -155.00 -80.00   0.50    0.90    --  -93.31 -17.00 120.00  150
 34  ω   -117.00 -85.00   0.50    0.90    --  -93.31 -33.00 -90.00   64
 35  ω   -148.00-123.00   0.50    0.90    --  -93.31 -33.00 -90.00   50
 36  ω    -56.00 -29.00   0.50    0.90    --  -93.31  50.00-150.00   54
 37  ω   -161.00 -85.00   0.50    0.90    --  -93.31 -25.00-150.00  152
 38  ω   -105.00 -71.00   0.50    0.90    --  -93.31  77.00  60.00   68
 39  ω    -82.00 -28.00   0.50    0.90    --  -93.31  68.00  90.00  108
 40  ω   -109.00 -84.00   0.50    0.90    --  -93.31 117.00 -30.00   50
 41  ω    -57.00 -30.00   0.50    0.90    --  -93.31  50.00 -60.00   54
 42  ω   -136.00 -84.00   0.50    0.90    --  -93.31 -33.00  60.00  104
 43  ω   -124.00 -96.00   0.50    0.90    --  -93.31 -25.00  30.00   56
 44  ω   -131.00 -84.00   0.50    0.90    --  -93.31 -42.00 -30.00   94
 45  ω   -101.00 -69.00   0.50    0.90    --  -93.31 -77.00 120.00   64
 46  ω    -57.00 -32.00   0.50    0.90    --  -93.31  50.00-120.00   50
 47  ω    -95.00 -46.00   0.50    0.90    --  -93.31  77.00 -30.00   98
 48  ω   -144.00 -80.00   0.50    0.90    --  -93.31 -42.00-180.00  128
 49  ω    -57.00 -29.00   0.50    0.90    --  -93.31  50.00 -90.00   56
 50  ω    130.00 156.00   0.50    0.90    --   94.87  96.00-150.00   52
 51  ω     30.00  57.00   0.50    0.90    --   94.87 -50.00   0.00   54
 52  ω     73.00 104.00   0.50    0.90    --   94.87 -96.00-180.00   62
 53  ω     25.00  68.00   0.50    0.90    --   94.87 -96.00-180.00   86
 54  ω     54.00 108.00   0.50    0.90    --   94.87-117.00 150.00  108
 55  ω     30.00  56.00   0.50    0.90    --   94.87 -50.00 -30.00   52
 56  ω     28.00  53.00   0.50    0.90    --   94.87 -59.00 -30.00   50
 57  ω     31.00  56.00   0.50    0.90    --   94.87 -50.00-120.00   50
 58  ω     30.00  56.00   0.50    0.90    --   94.87 -50.00-180.00   52
 59  ω     29.00  57.00   0.50    0.90    --   94.87 -50.00 -60.00   56
 60  ω     35.00  64.00   0.50    0.90    --   94.87 -59.00  30.00   58
 61  ω     30.00  56.00   0.50    0.90    --   94.87 -50.00 -90.00   52
 62  ω     58.00  83.00   0.50    0.90    --   94.87 -68.00 150.00   50
 63  ω     36.00  66.00   0.50    0.90    --   94.87 -59.00-150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4630
_reflns_number_total             4773
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.027
_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)+(0.0548P)²+0.6546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(H25B) = Uanis(H25A) = Uanis(H26A) = Uanis(H26B) = Uanis(H20B) =
Uanis(H20A) = Uanis(H21A) = Uanis(H21B) = Uanis(H22B) = Uanis(H22A) =
Uanis(H24B) = Uanis(H24A)
Uanis(H9) = Uanis(H10) = Uanis(H11) = Uanis(H5) = Uanis(H4) = Uanis(H3) =
Uanis(H2) = Uanis(H18) = Uanis(H17) = Uanis(H16) = Uanis(H15)
Uanis(H27C) = Uanis(H27A) = Uanis(H27B) = Uanis(H23C) = Uanis(H23A) =
Uanis(H23B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.39485(3) 0.78185(2) 0.26189(2) 0.01999(9) Uani 1 1 d . . . . .
Br2 Br 0.06992(2) 0.44720(3) 0.26471(2) 0.01939(9) Uani 1 1 d . . . . .
Co1 Co 0.32573(4) 0.57224(4) 0.29253(3) 0.01273(10) Uani 1 1 d . . . . .
O1 O 0.8506(2) 0.90021(18) 0.55800(15) 0.0229(4) Uani 1 1 d . . . . .
O2 O 0.71253(19) 0.03529(17) 0.00097(16) 0.0225(4) Uani 1 1 d . . . . .
N1 N 0.4002(2) 0.65598(19) 0.46037(16) 0.0143(4) Uani 1 1 d . . . . .
N2 N 0.5352(2) 0.55399(19) 0.33769(15) 0.0135(4) Uani 1 1 d . . . . .
N3 N 0.3353(2) 0.43991(19) 0.14911(16) 0.0143(4) Uani 1 1 d . . . . .
N4 N 0.5849(2) 0.74560(19) 0.61800(15) 0.0143(4) Uani 1 1 d . . . . .
N5 N 0.4766(2) 0.37600(19) 0.05405(15) 0.0136(4) Uani 1 1 d . . . . .
C1 C 0.3527(3) 0.7256(2) 0.53966(19) 0.0154(5) Uani 1 1 d . . . . .
C2 C 0.2163(3) 0.7420(2) 0.5328(2) 0.0176(5) Uani 1 1 d . . . . .
H2 H 0.140(3) 0.701(3) 0.466(2) 0.022(2) Uani 1 1 d . . . . .
C3 C 0.1995(3) 0.8149(3) 0.6279(2) 0.0206(5) Uani 1 1 d . . . . .
H3 H 0.104(3) 0.827(3) 0.625(2) 0.022(2) Uani 1 1 d . . . . .
C4 C 0.3156(3) 0.8715(3) 0.7272(2) 0.0201(5) Uani 1 1 d . . . . .
H4 H 0.305(3) 0.922(3) 0.787(2) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.4521(3) 0.8578(2) 0.7348(2) 0.0186(5) Uani 1 1 d . . . . .
H5 H 0.533(3) 0.905(3) 0.805(2) 0.022(2) Uani 1 1 d . . . . .
C6 C 0.4667(3) 0.7819(2) 0.63844(19) 0.0155(5) Uani 1 1 d . . . . .
C7 C 0.5386(2) 0.6707(2) 0.50939(18) 0.0133(4) Uani 1 1 d . . . . .
C8 C 0.6172(2) 0.6048(2) 0.44217(18) 0.0136(4) Uani 1 1 d . . . . .
C9 C 0.7533(3) 0.5894(2) 0.47424(19) 0.0152(5) Uani 1 1 d . . . . .
H9 H 0.807(3) 0.619(3) 0.548(2) 0.022(2) Uani 1 1 d . . . . .
C10 C 0.8037(3) 0.5231(2) 0.3950(2) 0.0157(5) Uani 1 1 d . . . . .
H10 H 0.896(3) 0.512(3) 0.416(2) 0.022(2) Uani 1 1 d . . . . .
C11 C 0.7189(3) 0.4709(2) 0.2872(2) 0.0160(5) Uani 1 1 d . . . . .
H11 H 0.751(3) 0.427(3) 0.237(2) 0.022(2) Uani 1 1 d . . . . .
C12 C 0.5822(2) 0.4867(2) 0.26062(18) 0.0134(4) Uani 1 1 d . . . . .
C13 C 0.4684(2) 0.4329(2) 0.15370(19) 0.0138(4) Uani 1 1 d . . . . .
C14 C 0.3380(2) 0.3428(2) -0.01949(19) 0.0149(4) Uani 1 1 d . . . . .
C15 C 0.2839(3) 0.2828(2) -0.1318(2) 0.0183(5) Uani 1 1 d . . . . .
H15 H 0.336(3) 0.257(3) -0.173(2) 0.022(2) Uani 1 1 d . . . . .
C16 C 0.1398(3) 0.2695(3) -0.1801(2) 0.0217(5) Uani 1 1 d . . . . .
H16 H 0.097(3) 0.227(3) -0.258(2) 0.022(2) Uani 1 1 d . . . . .
C17 C 0.0520(3) 0.3125(3) -0.1197(2) 0.0205(5) Uani 1 1 d . . . . .
H17 H -0.046(3) 0.299(3) -0.155(2) 0.022(2) Uani 1 1 d . . . . .
C18 C 0.1063(3) 0.3698(2) -0.0088(2) 0.0168(5) Uani 1 1 d . . . . .
H18 H 0.049(3) 0.396(3) 0.030(2) 0.022(2) Uani 1 1 d . . . . .
C19 C 0.2516(2) 0.3842(2) 0.04125(18) 0.0144(4) Uani 1 1 d . . . . .
C20 C 0.7331(3) 0.8081(2) 0.69924(19) 0.0168(5) Uani 1 1 d . . . . .
H20A H 0.723(3) 0.795(3) 0.761(3) 0.019(2) Uani 1 1 d . . . . .
H20B H 0.791(3) 0.749(3) 0.671(2) 0.019(2) Uani 1 1 d . . . . .
C21 C 0.8005(3) 0.9595(3) 0.7213(2) 0.0190(5) Uani 1 1 d . . . . .
H21A H 0.752(3) 1.012(3) 0.761(2) 0.019(2) Uani 1 1 d . . . . .
H21B H 0.902(3) 0.991(3) 0.766(2) 0.019(2) Uani 1 1 d . . . . .
C22 C 0.7873(3) 0.9845(3) 0.6196(2) 0.0205(5) Uani 1 1 d . . . . .
H22A H 0.835(3) 1.082(3) 0.637(2) 0.019(2) Uani 1 1 d . . . . .
H22B H 0.685(3) 0.962(3) 0.577(2) 0.019(2) Uani 1 1 d . . . . .
C23 C 0.8199(4) 0.8980(3) 0.4526(3) 0.0335(7) Uani 1 1 d . . . . .
H23A H 0.864(4) 0.830(4) 0.412(3) 0.038(4) Uani 1 1 d . . . . .
H23B H 0.715(4) 0.869(4) 0.412(3) 0.038(4) Uani 1 1 d . . . . .
H23C H 0.867(4) 0.991(4) 0.458(3) 0.038(4) Uani 1 1 d . . . . .
C24 C 0.5986(3) 0.3426(2) 0.0238(2) 0.0145(5) Uani 1 1 d . . . . .
H24A H 0.592(3) 0.351(3) -0.043(3) 0.019(2) Uani 1 1 d . . . . .
H24B H 0.688(3) 0.412(3) 0.073(2) 0.019(2) Uani 1 1 d . . . . .
C25 C 0.5918(3) 0.1989(2) 0.0167(2) 0.0178(5) Uani 1 1 d . . . . .
H25A H 0.573(3) 0.183(3) 0.075(3) 0.019(2) Uani 1 1 d . . . . .
H25B H 0.508(3) 0.130(3) -0.050(2) 0.019(2) Uani 1 1 d . . . . .
C26 C 0.7309(3) 0.1719(2) 0.0084(2) 0.0169(5) Uani 1 1 d . . . . .
H26A H 0.814(3) 0.236(3) 0.074(2) 0.019(2) Uani 1 1 d . . . . .
H26B H 0.753(3) 0.183(3) -0.053(3) 0.019(2) Uani 1 1 d . . . . .
C27 C 0.8470(3) 0.0105(3) 0.0155(3) 0.0262(6) Uani 1 1 d . . . . .
H27A H 0.887(4) 0.023(4) -0.041(3) 0.038(4) Uani 1 1 d . . . . .
H27B H 0.913(4) 0.071(4) 0.085(3) 0.038(4) Uani 1 1 d . . . . .
H27C H 0.829(4) -0.086(4) 0.010(3) 0.038(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Co1 2.4381(4) . ?
Br2 Co1 2.4647(4) . ?
Co1 N1 2.088(2) . ?
Co1 N2 2.1092(19) . ?
Co1 N3 2.1013(19) . ?
O1 C22 1.419(3) . ?
O1 C23 1.423(4) . ?
O2 C26 1.427(3) . ?
O2 C27 1.411(3) . ?
N1 C1 1.383(3) . ?
N1 C7 1.331(3) . ?
N2 C8 1.343(3) . ?
N2 C12 1.349(3) . ?
N3 C13 1.336(3) . ?
N3 C19 1.381(3) . ?
N4 C6 1.393(3) . ?
N4 C7 1.370(3) . ?
N4 C20 1.471(3) . ?
N5 C13 1.363(3) . ?
N5 C14 1.393(3) . ?
N5 C24 1.467(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.396(3) . ?
C2 H2 0.93(3) . ?
C2 C3 1.387(3) . ?
C3 H3 0.98(3) . ?
C3 C4 1.410(4) . ?
C4 H4 0.89(3) . ?
C4 C5 1.388(4) . ?
C5 H5 0.99(3) . ?
C5 C6 1.399(3) . ?
C7 C8 1.484(3) . ?
C8 C9 1.391(3) . ?
C9 H9 0.95(3) . ?
C9 C10 1.389(3) . ?
C10 H10 0.95(3) . ?
C10 C11 1.387(3) . ?
C11 H11 0.89(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.475(3) . ?
C14 C15 1.398(3) . ?
C14 C19 1.400(3) . ?
C15 H15 0.89(3) . ?
C15 C16 1.384(4) . ?
C16 H16 0.97(3) . ?
C16 C17 1.413(4) . ?
C17 H17 0.94(3) . ?
C17 C18 1.380(4) . ?
C18 H18 0.91(3) . ?
C18 C19 1.397(3) . ?
C20 H20A 0.94(3) . ?
C20 H20B 1.01(3) . ?
C20 C21 1.528(3) . ?
C21 H21A 0.96(3) . ?
C21 H21B 0.96(3) . ?
C21 C22 1.515(4) . ?
C22 H22A 0.99(3) . ?
C22 H22B 0.97(3) . ?
C23 H23A 1.04(4) . ?
C23 H23B 0.98(4) . ?
C23 H23C 0.98(4) . ?
C24 H24A 0.96(3) . ?
C24 H24B 0.94(3) . ?
C24 C25 1.526(3) . ?
C25 H25A 0.93(3) . ?
C25 H25B 1.01(3) . ?
C25 C26 1.509(3) . ?
C26 H26A 0.99(3) . ?
C26 H26B 0.97(3) . ?
C27 H27A 1.00(4) . ?
C27 H27B 0.94(4) . ?
C27 H27C 1.00(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Co1 Br2 122.520(17) . . ?
N1 Co1 Br1 99.80(5) . . ?
N1 Co1 Br2 96.83(5) . . ?
N1 Co1 N2 75.40(7) . . ?
N1 Co1 N3 148.52(8) . . ?
N2 Co1 Br1 98.54(5) . . ?
N2 Co1 Br2 138.92(5) . . ?
N3 Co1 Br1 96.51(5) . . ?
N3 Co1 Br2 96.79(5) . . ?
N3 Co1 N2 75.67(7) . . ?
C22 O1 C23 111.9(2) . . ?
C27 O2 C26 111.20(19) . . ?
C1 N1 Co1 136.23(16) . . ?
C7 N1 Co1 116.30(15) . . ?
C7 N1 C1 106.30(19) . . ?
C8 N2 Co1 119.90(15) . . ?
C8 N2 C12 121.0(2) . . ?
C12 N2 Co1 119.06(15) . . ?
C13 N3 Co1 114.94(15) . . ?
C13 N3 C19 106.19(19) . . ?
C19 N3 Co1 136.12(16) . . ?
C6 N4 C20 121.99(19) . . ?
C7 N4 C6 106.11(19) . . ?
C7 N4 C20 130.5(2) . . ?
C13 N5 C14 106.53(18) . . ?
C13 N5 C24 129.41(19) . . ?
C14 N5 C24 123.89(19) . . ?
N1 C1 C2 130.2(2) . . ?
N1 C1 C6 108.9(2) . . ?
C6 C1 C2 120.9(2) . . ?
C1 C2 H2 119.9(18) . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 H2 122.9(18) . . ?
C2 C3 H3 118.4(17) . . ?
C2 C3 C4 121.4(2) . . ?
C4 C3 H3 120.2(17) . . ?
C3 C4 H4 120.1(19) . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 H4 117.8(19) . . ?
C4 C5 H5 120.0(17) . . ?
C4 C5 C6 115.9(2) . . ?
C6 C5 H5 123.9(18) . . ?
N4 C6 C1 106.6(2) . . ?
N4 C6 C5 130.8(2) . . ?
C1 C6 C5 122.6(2) . . ?
N1 C7 N4 112.12(19) . . ?
N1 C7 C8 117.7(2) . . ?
N4 C7 C8 130.2(2) . . ?
N2 C8 C7 109.9(2) . . ?
N2 C8 C9 121.0(2) . . ?
C9 C8 C7 129.1(2) . . ?
C8 C9 H9 120.9(18) . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 H9 120.9(18) . . ?
C9 C10 H10 118.4(18) . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 120.8(18) . . ?
C10 C11 H11 120.5(19) . . ?
C10 C11 C12 118.2(2) . . ?
C12 C11 H11 121.2(19) . . ?
N2 C12 C11 120.8(2) . . ?
N2 C12 C13 110.48(19) . . ?
C11 C12 C13 128.6(2) . . ?
N3 C13 N5 112.1(2) . . ?
N3 C13 C12 118.0(2) . . ?
N5 C13 C12 129.9(2) . . ?
N5 C14 C15 131.3(2) . . ?
N5 C14 C19 106.3(2) . . ?
C15 C14 C19 122.4(2) . . ?
C14 C15 H15 124.5(19) . . ?
C16 C15 C14 115.9(2) . . ?
C16 C15 H15 119.5(19) . . ?
C15 C16 H16 118.9(17) . . ?
C15 C16 C17 122.2(2) . . ?
C17 C16 H16 118.9(17) . . ?
C16 C17 H17 119.8(18) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 118.9(18) . . ?
C17 C18 H18 121.1(18) . . ?
C17 C18 C19 117.3(2) . . ?
C19 C18 H18 121.6(18) . . ?
N3 C19 C14 108.9(2) . . ?
N3 C19 C18 130.2(2) . . ?
C18 C19 C14 120.9(2) . . ?
N4 C20 H20A 106.2(19) . . ?
N4 C20 H20B 105.8(17) . . ?
N4 C20 C21 111.5(2) . . ?
H20A C20 H20B 106(2) . . ?
C21 C20 H20A 112.4(18) . . ?
C21 C20 H20B 114.0(17) . . ?
C20 C21 H21A 109.0(18) . . ?
C20 C21 H21B 108.0(17) . . ?
H21A C21 H21B 108(2) . . ?
C22 C21 C20 113.0(2) . . ?
C22 C21 H21A 108.6(17) . . ?
C22 C21 H21B 110.3(18) . . ?
O1 C22 C21 108.0(2) . . ?
O1 C22 H22A 111.6(17) . . ?
O1 C22 H22B 109.5(17) . . ?
C21 C22 H22A 110.9(17) . . ?
C21 C22 H22B 111.4(17) . . ?
H22A C22 H22B 105(2) . . ?
O1 C23 H23A 107(2) . . ?
O1 C23 H23B 114(2) . . ?
O1 C23 H23C 109(2) . . ?
H23A C23 H23B 109(3) . . ?
H23A C23 H23C 110(3) . . ?
H23B C23 H23C 107(3) . . ?
N5 C24 H24A 107.7(17) . . ?
N5 C24 H24B 109.1(17) . . ?
N5 C24 C25 110.18(19) . . ?
H24A C24 H24B 104(2) . . ?
C25 C24 H24A 112.2(17) . . ?
C25 C24 H24B 113.5(17) . . ?
C24 C25 H25A 112.4(18) . . ?
C24 C25 H25B 108.5(16) . . ?
H25A C25 H25B 106(2) . . ?
C26 C25 C24 111.7(2) . . ?
C26 C25 H25A 109.3(18) . . ?
C26 C25 H25B 108.2(16) . . ?
O2 C26 C25 107.22(19) . . ?
O2 C26 H26A 108.2(16) . . ?
O2 C26 H26B 110.8(17) . . ?
C25 C26 H26A 109.7(16) . . ?
C25 C26 H26B 112.7(17) . . ?
H26A C26 H26B 108(2) . . ?
O2 C27 H27A 110(2) . . ?
O2 C27 H27B 109(2) . . ?
O2 C27 H27C 108.3(19) . . ?
H27A C27 H27B 111(3) . . ?
H27A C27 H27C 110(3) . . ?
H27B C27 H27C 109(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 14.2(4) . . . . ?
Co1 N1 C1 C6 -166.95(17) . . . . ?
Co1 N1 C7 N4 170.32(14) . . . . ?
Co1 N1 C7 C8 -10.6(3) . . . . ?
Co1 N2 C8 C7 -1.1(2) . . . . ?
Co1 N2 C8 C9 177.49(16) . . . . ?
Co1 N2 C12 C11 -179.19(17) . . . . ?
Co1 N2 C12 C13 -1.6(2) . . . . ?
Co1 N3 C13 N5 -163.97(14) . . . . ?
Co1 N3 C13 C12 15.3(3) . . . . ?
Co1 N3 C19 C14 159.48(17) . . . . ?
Co1 N3 C19 C18 -18.7(4) . . . . ?
N1 C1 C2 C3 178.1(2) . . . . ?
N1 C1 C6 N4 0.1(3) . . . . ?
N1 C1 C6 C5 -179.4(2) . . . . ?
N1 C7 C8 N2 7.6(3) . . . . ?
N1 C7 C8 C9 -170.9(2) . . . . ?
N2 C8 C9 C10 1.6(3) . . . . ?
N2 C12 C13 N3 -9.1(3) . . . . ?
N2 C12 C13 N5 170.1(2) . . . . ?
N4 C7 C8 N2 -173.5(2) . . . . ?
N4 C7 C8 C9 8.0(4) . . . . ?
N4 C20 C21 C22 -48.5(3) . . . . ?
N5 C14 C15 C16 -177.4(2) . . . . ?
N5 C14 C19 N3 -0.6(2) . . . . ?
N5 C14 C19 C18 177.7(2) . . . . ?
N5 C24 C25 C26 -168.3(2) . . . . ?
C1 N1 C7 N4 0.7(2) . . . . ?
C1 N1 C7 C8 179.82(19) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C1 C6 N4 179.1(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 N4 -177.9(2) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C6 N4 C7 N1 -0.7(3) . . . . ?
C6 N4 C7 C8 -179.6(2) . . . . ?
C6 N4 C20 C21 -68.7(3) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C7 N1 C1 C2 -179.3(2) . . . . ?
C7 N1 C1 C6 -0.5(2) . . . . ?
C7 N4 C6 C1 0.3(2) . . . . ?
C7 N4 C6 C5 179.8(2) . . . . ?
C7 N4 C20 C21 96.0(3) . . . . ?
C7 C8 C9 C10 180.0(2) . . . . ?
C8 N2 C12 C11 -1.6(3) . . . . ?
C8 N2 C12 C13 176.01(19) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 N2 1.6(3) . . . . ?
C10 C11 C12 C13 -175.5(2) . . . . ?
C11 C12 C13 N3 168.3(2) . . . . ?
C11 C12 C13 N5 -12.6(4) . . . . ?
C12 N2 C8 C7 -178.72(19) . . . . ?
C12 N2 C8 C9 -0.1(3) . . . . ?
C13 N3 C19 C14 0.2(2) . . . . ?
C13 N3 C19 C18 -177.9(2) . . . . ?
C13 N5 C14 C15 179.8(3) . . . . ?
C13 N5 C14 C19 0.8(2) . . . . ?
C13 N5 C24 C25 87.2(3) . . . . ?
C14 N5 C13 N3 -0.7(3) . . . . ?
C14 N5 C13 C12 -179.9(2) . . . . ?
C14 N5 C24 C25 -87.3(3) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C14 C19 N3 -179.7(2) . . . . ?
C15 C14 C19 C18 -1.3(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 N3 178.4(2) . . . . ?
C17 C18 C19 C14 0.4(3) . . . . ?
C19 N3 C13 N5 0.3(3) . . . . ?
C19 N3 C13 C12 179.64(19) . . . . ?
C19 C14 C15 C16 1.4(4) . . . . ?
C20 N4 C6 C1 168.3(2) . . . . ?
C20 N4 C6 C5 -12.3(4) . . . . ?
C20 N4 C7 N1 -167.2(2) . . . . ?
C20 N4 C7 C8 13.9(4) . . . . ?
C20 C21 C22 O1 -55.2(3) . . . . ?
C23 O1 C22 C21 169.4(2) . . . . ?
C24 N5 C13 N3 -176.0(2) . . . . ?
C24 N5 C13 C12 4.8(4) . . . . ?
C24 N5 C14 C15 -4.6(4) . . . . ?
C24 N5 C14 C19 176.4(2) . . . . ?
C24 C25 C26 O2 -179.28(19) . . . . ?
C27 O2 C26 C25 -167.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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 2480140'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_audit_creation_date             2025-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H31 Cl3 N5 O3 Tb'
_chemical_formula_sum            'C27 H31 Cl3 N5 O3 Tb'
_chemical_formula_weight         738.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O Tb H'
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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0638(6)
_cell_length_b                   10.3747(5)
_cell_length_c                   14.6603(8)
_cell_angle_alpha                84.715(4)
_cell_angle_beta                 72.647(5)
_cell_angle_gamma                75.763(5)
_cell_volume                     1415.84(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12677
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1290
_cell_measurement_theta_min      2.9430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.90  89.30   0.70   60.60    --    0.00 180.00  52.00  256
  2  ω    -89.50 -30.70   0.70   60.60    --    0.00 180.00 222.00   84
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0437237000
_diffrn_orient_matrix_UB_12      -0.0279404000
_diffrn_orient_matrix_UB_13      -0.0187810000
_diffrn_orient_matrix_UB_21      0.0086502000
_diffrn_orient_matrix_UB_22      0.0452963000
_diffrn_orient_matrix_UB_23      -0.0394634000
_diffrn_orient_matrix_UB_31      0.0614032000
_diffrn_orient_matrix_UB_32      -0.0463149000
_diffrn_orient_matrix_UB_33      -0.0257104000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5953
_reflns_number_total             6237
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.988
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+0.1323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0960
_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,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C24(H24A,H24B), C25(H25A,H25B), C22(H22A,H22B), C21(H21A,
 H21B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C18(H18), C15(H15), C2(H2), C11(H11), C4(H4), C3(H3), C9(H9),
 C17(H17), C10(H10), C16(H16)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.93140(2) 0.68618(2) 0.81770(2) 0.02728(8) Uani 1 1 d . . . . .
Cl1 Cl 0.79438(9) 0.53961(8) 0.95705(6) 0.03785(18) Uani 1 1 d . . . . .
Cl2 Cl 1.02543(12) 0.80176(9) 0.92866(8) 0.0530(2) Uani 1 1 d . . . . .
Cl3 Cl 1.05416(12) 0.82188(9) 0.67080(7) 0.0511(2) Uani 1 1 d . . . . .
O1 O 1.1381(2) 0.5185(2) 0.83860(17) 0.0372(5) Uani 1 1 d . . . . .
H1A H 1.1275 0.4416 0.8312 0.056 Uiso 1 1 d R U . . .
H1B H 1.1400 0.5178 0.8963 0.056 Uiso 1 1 d R U . . .
O2 O 0.1934(3) 1.2461(2) 0.80158(19) 0.0425(5) Uani 1 1 d . . . . .
N5 N 0.9342(3) 0.3826(2) 0.60620(18) 0.0316(5) Uani 1 1 d . . . . .
N2 N 0.7184(3) 0.6506(2) 0.76453(17) 0.0295(5) Uani 1 1 d . . . . .
N3 N 0.9901(3) 0.5193(2) 0.69074(17) 0.0306(5) Uani 1 1 d . . . . .
O3 O 0.6586(3) 0.1426(3) 0.5886(2) 0.0546(7) Uani 1 1 d . . . . .
N4 N 0.4779(3) 0.9584(3) 0.86368(19) 0.0319(5) Uani 1 1 d . . . . .
N1 N 0.7106(3) 0.8712(2) 0.84709(18) 0.0313(5) Uani 1 1 d . . . . .
C12 C 0.7349(3) 0.5302(3) 0.7290(2) 0.0301(6) Uani 1 1 d . . . . .
C13 C 0.8851(3) 0.4732(3) 0.6771(2) 0.0304(6) Uani 1 1 d . . . . .
C1 C 0.6781(3) 1.0021(3) 0.8754(2) 0.0314(6) Uani 1 1 d . . . . .
C19 C 1.1136(3) 0.4576(3) 0.6244(2) 0.0314(6) Uani 1 1 d . . . . .
C14 C 1.0797(4) 0.3719(3) 0.5709(2) 0.0328(6) Uani 1 1 d . . . . .
C6 C 0.5335(3) 1.0572(3) 0.8863(2) 0.0315(6) Uani 1 1 d . . . . .
C8 C 0.5858(3) 0.7206(3) 0.8075(2) 0.0316(6) Uani 1 1 d . . . . .
C5 C 0.4687(4) 1.1888(3) 0.9152(2) 0.0374(7) Uani 1 1 d . . . . .
H5 H 0.3723 1.2253 0.9216 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5884(3) 0.8509(3) 0.8405(2) 0.0304(6) Uani 1 1 d . . . . .
C18 C 1.2545(4) 0.4701(3) 0.6047(2) 0.0380(7) Uani 1 1 d . . . . .
H18 H 1.2795 0.5250 0.6404 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3280(3) 0.9790(3) 0.8642(2) 0.0360(7) Uani 1 1 d . . . . .
H20A H 0.2706 1.0520 0.9059 0.043 Uiso 1 1 calc R U . . .
H20B H 0.2942 0.8997 0.8902 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8594(4) 0.3001(3) 0.5731(2) 0.0371(7) Uani 1 1 d . . . . .
H24A H 0.9066 0.2801 0.5063 0.045 Uiso 1 1 calc R U . . .
H24B H 0.7620 0.3490 0.5786 0.045 Uiso 1 1 calc R U . . .
C15 C 1.1822(4) 0.2988(3) 0.4945(2) 0.0410(8) Uani 1 1 d . . . . .
H15 H 1.1582 0.2433 0.4586 0.049 Uiso 1 1 calc R U . . .
C2 C 0.7649(4) 1.0770(3) 0.8936(2) 0.0369(6) Uani 1 1 d . . . . .
H2 H 0.8616 1.0413 0.8864 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0533(4) 1.2254(4) 0.8209(3) 0.0501(9) Uani 1 1 d . . . . .
H23A H 0.0324 1.2201 0.7618 0.075 Uiso 1 1 calc R U . . .
H23B H -0.0146 1.2982 0.8571 0.075 Uiso 1 1 calc R U . . .
H23C H 0.0471 1.1439 0.8570 0.075 Uiso 1 1 calc R U . . .
C11 C 0.6200(4) 0.4734(3) 0.7398(3) 0.0391(7) Uani 1 1 d . . . . .
H11 H 0.6338 0.3889 0.7172 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5553(4) 1.2605(3) 0.9336(2) 0.0390(7) Uani 1 1 d . . . . .
H4 H 0.5160 1.3476 0.9539 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7012(4) 1.2067(3) 0.9228(2) 0.0413(7) Uani 1 1 d . . . . .
H3 H 0.7563 1.2590 0.9356 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4659(4) 0.6717(3) 0.8178(3) 0.0426(8) Uani 1 1 d . . . . .
H9 H 0.3749 0.7224 0.8460 0.051 Uiso 1 1 calc R U . . .
C17 C 1.3550(4) 0.3974(4) 0.5301(3) 0.0453(8) Uani 1 1 d . . . . .
H17 H 1.4497 0.4039 0.5154 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8574(5) 0.1705(3) 0.6315(3) 0.0460(8) Uani 1 1 d . . . . .
H25A H 0.9541 0.1275 0.6326 0.055 Uiso 1 1 calc R U . . .
H25B H 0.8001 0.1905 0.6968 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4846(4) 0.5453(4) 0.7852(3) 0.0469(8) Uani 1 1 d . . . . .
H10 H 0.4058 0.5089 0.7938 0.056 Uiso 1 1 calc R U . . .
C16 C 1.3188(4) 0.3140(4) 0.4757(3) 0.0475(9) Uani 1 1 d . . . . .
H16 H 1.3899 0.2678 0.4256 0.057 Uiso 1 1 calc R U . . .
C22 C 0.2989(4) 1.1542(4) 0.7335(3) 0.0438(8) Uani 1 1 d . . . . .
H22A H 0.3920 1.1730 0.7236 0.053 Uiso 1 1 calc R U . . .
H22B H 0.2767 1.1678 0.6729 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3060(4) 1.0097(3) 0.7655(3) 0.0440(8) Uani 1 1 d . . . . .
H21A H 0.3839 0.9536 0.7194 0.053 Uiso 1 1 calc R U . . .
H21B H 0.2179 0.9873 0.7657 0.053 Uiso 1 1 calc R U . . .
C26 C 0.7978(4) 0.0769(3) 0.5915(3) 0.0447(8) Uani 1 1 d . . . . .
H26A H 0.8579 0.0513 0.5276 0.054 Uiso 1 1 calc R U . . .
H26B H 0.7948 -0.0028 0.6314 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6093(5) 0.0706(5) 0.5334(4) 0.0751(15) Uani 1 1 d . . . . .
H27A H 0.6715 0.0642 0.4692 0.113 Uiso 1 1 calc R U . . .
H27B H 0.5141 0.1157 0.5327 0.113 Uiso 1 1 calc R U . . .
H27C H 0.6088 -0.0170 0.5608 0.113 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 Cl1 2.6769(9) . ?
Tb1 Cl2 2.6107(8) . ?
Tb1 Cl3 2.6184(9) . ?
Tb1 O1 2.439(2) . ?
Tb1 N2 2.603(2) . ?
Tb1 N3 2.499(2) . ?
Tb1 N1 2.508(2) . ?
O1 H1A 0.8514 . ?
O1 H1B 0.8512 . ?
O2 C23 1.419(5) . ?
O2 C22 1.441(4) . ?
N5 C13 1.361(4) . ?
N5 C14 1.379(4) . ?
N5 C24 1.465(4) . ?
N2 C12 1.351(4) . ?
N2 C8 1.346(4) . ?
N3 C13 1.334(4) . ?
N3 C19 1.379(4) . ?
O3 C26 1.410(4) . ?
O3 C27 1.411(5) . ?
N4 C6 1.389(4) . ?
N4 C7 1.352(4) . ?
N4 C20 1.469(4) . ?
N1 C1 1.389(4) . ?
N1 C7 1.330(4) . ?
C12 C13 1.474(4) . ?
C12 C11 1.384(4) . ?
C1 C6 1.392(4) . ?
C1 C2 1.396(5) . ?
C19 C14 1.400(4) . ?
C19 C18 1.396(5) . ?
C14 C15 1.407(5) . ?
C6 C5 1.405(4) . ?
C8 C7 1.486(4) . ?
C8 C9 1.383(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.372(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.380(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.521(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.528(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.381(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.403(5) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.387(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.405(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.499(5) . ?
C10 H10 0.9300 . ?
C16 H16 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.520(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
Cl2 Tb1 Cl1 95.42(3) . . ?
Cl2 Tb1 Cl3 89.91(4) . . ?
Cl3 Tb1 Cl1 174.62(3) . . ?
O1 Tb1 Cl1 81.31(6) . . ?
O1 Tb1 Cl2 76.76(6) . . ?
O1 Tb1 Cl3 100.70(6) . . ?
O1 Tb1 N2 127.80(8) . . ?
O1 Tb1 N3 73.99(8) . . ?
O1 Tb1 N1 162.90(9) . . ?
N2 Tb1 Cl1 74.13(6) . . ?
N2 Tb1 Cl2 149.55(6) . . ?
N2 Tb1 Cl3 100.84(6) . . ?
N3 Tb1 Cl1 94.79(6) . . ?
N3 Tb1 Cl2 147.08(6) . . ?
N3 Tb1 Cl3 81.06(6) . . ?
N3 Tb1 N2 63.31(8) . . ?
N3 Tb1 N1 121.79(8) . . ?
N1 Tb1 Cl1 90.21(6) . . ?
N1 Tb1 Cl2 89.39(6) . . ?
N1 Tb1 Cl3 89.09(6) . . ?
N1 Tb1 N2 62.69(8) . . ?
Tb1 O1 H1A 109.4 . . ?
Tb1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.5 . . ?
C23 O2 C22 112.9(3) . . ?
C13 N5 C14 106.7(3) . . ?
C13 N5 C24 130.4(3) . . ?
C14 N5 C24 122.8(3) . . ?
C12 N2 Tb1 116.31(19) . . ?
C8 N2 Tb1 118.55(18) . . ?
C8 N2 C12 119.1(3) . . ?
C13 N3 Tb1 119.14(19) . . ?
C13 N3 C19 105.9(2) . . ?
C19 N3 Tb1 134.9(2) . . ?
C26 O3 C27 110.3(3) . . ?
C6 N4 C20 123.1(3) . . ?
C7 N4 C6 106.1(3) . . ?
C7 N4 C20 130.8(3) . . ?
C1 N1 Tb1 134.2(2) . . ?
C7 N1 Tb1 120.68(18) . . ?
C7 N1 C1 105.1(2) . . ?
N2 C12 C13 111.8(3) . . ?
N2 C12 C11 122.0(3) . . ?
C11 C12 C13 126.2(3) . . ?
N5 C13 C12 127.2(3) . . ?
N3 C13 N5 112.1(3) . . ?
N3 C13 C12 120.3(3) . . ?
N1 C1 C6 109.1(3) . . ?
N1 C1 C2 130.3(3) . . ?
C6 C1 C2 120.6(3) . . ?
N3 C19 C14 108.9(3) . . ?
N3 C19 C18 131.0(3) . . ?
C18 C19 C14 120.1(3) . . ?
N5 C14 C19 106.4(3) . . ?
N5 C14 C15 130.9(3) . . ?
C19 C14 C15 122.5(3) . . ?
N4 C6 C1 106.5(3) . . ?
N4 C6 C5 131.3(3) . . ?
C1 C6 C5 122.3(3) . . ?
N2 C8 C7 111.6(3) . . ?
N2 C8 C9 121.8(3) . . ?
C9 C8 C7 126.6(3) . . ?
C6 C5 H5 121.8 . . ?
C4 C5 C6 116.3(3) . . ?
C4 C5 H5 121.8 . . ?
N4 C7 C8 127.2(3) . . ?
N1 C7 N4 113.3(3) . . ?
N1 C7 C8 119.5(3) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 C19 117.2(3) . . ?
C17 C18 H18 121.4 . . ?
N4 C20 H20A 108.9 . . ?
N4 C20 H20B 108.9 . . ?
N4 C20 C21 113.3(3) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
N5 C24 H24A 109.4 . . ?
N5 C24 H24B 109.4 . . ?
N5 C24 C25 111.1(3) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C14 C15 H15 121.9 . . ?
C16 C15 C14 116.2(3) . . ?
C16 C15 H15 121.9 . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.3 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.4(3) . . ?
C10 C11 H11 120.8 . . ?
C5 C4 H4 118.9 . . ?
C5 C4 C3 122.2(3) . . ?
C3 C4 H4 118.9 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C18 C17 H17 119.0 . . ?
C18 C17 C16 122.0(4) . . ?
C16 C17 H17 119.0 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 C24 112.2(3) . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
O2 C22 H22A 109.0 . . ?
O2 C22 H22B 109.0 . . ?
O2 C22 C21 112.9(3) . . ?
H22A C22 H22B 107.8 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 C20 113.8(3) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
O3 C26 C25 108.1(3) . . ?
O3 C26 H26A 110.1 . . ?
O3 C26 H26B 110.1 . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 N2 C12 C13 -32.8(3) . . . . ?
Tb1 N2 C12 C11 148.8(2) . . . . ?
Tb1 N2 C8 C7 29.3(3) . . . . ?
Tb1 N2 C8 C9 -150.5(3) . . . . ?
Tb1 N3 C13 N5 -179.52(17) . . . . ?
Tb1 N3 C13 C12 6.5(3) . . . . ?
Tb1 N3 C19 C14 -179.78(19) . . . . ?
Tb1 N3 C19 C18 -0.9(5) . . . . ?
Tb1 N1 C1 C6 -176.1(2) . . . . ?
Tb1 N1 C1 C2 3.0(5) . . . . ?
Tb1 N1 C7 N4 176.48(19) . . . . ?
Tb1 N1 C7 C8 -5.1(4) . . . . ?
O2 C22 C21 C20 -53.9(4) . . . . ?
N5 C14 C15 C16 177.7(3) . . . . ?
N5 C24 C25 C26 -172.9(3) . . . . ?
N2 C12 C13 N5 -154.8(3) . . . . ?
N2 C12 C13 N3 18.2(4) . . . . ?
N2 C12 C11 C10 2.6(5) . . . . ?
N2 C8 C7 N4 161.9(3) . . . . ?
N2 C8 C7 N1 -16.3(4) . . . . ?
N2 C8 C9 C10 1.9(5) . . . . ?
N3 C19 C14 N5 -0.2(3) . . . . ?
N3 C19 C14 C15 177.1(3) . . . . ?
N3 C19 C18 C17 -177.4(3) . . . . ?
N4 C6 C5 C4 179.0(3) . . . . ?
N4 C20 C21 C22 -81.2(4) . . . . ?
N1 C1 C6 N4 -0.4(3) . . . . ?
N1 C1 C6 C5 179.5(3) . . . . ?
N1 C1 C2 C3 -178.9(3) . . . . ?
C12 N2 C8 C7 -179.0(2) . . . . ?
C12 N2 C8 C9 1.2(4) . . . . ?
C12 C11 C10 C9 0.6(6) . . . . ?
C13 N5 C14 C19 0.8(3) . . . . ?
C13 N5 C14 C15 -176.2(3) . . . . ?
C13 N5 C24 C25 -86.4(4) . . . . ?
C13 N3 C19 C14 -0.5(3) . . . . ?
C13 N3 C19 C18 178.4(3) . . . . ?
C13 C12 C11 C10 -175.5(3) . . . . ?
C1 N1 C7 N4 -0.9(3) . . . . ?
C1 N1 C7 C8 177.5(3) . . . . ?
C1 C6 C5 C4 -0.8(5) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C19 N3 C13 N5 1.0(3) . . . . ?
C19 N3 C13 C12 -173.0(2) . . . . ?
C19 C14 C15 C16 1.1(5) . . . . ?
C19 C18 C17 C16 0.0(5) . . . . ?
C14 N5 C13 N3 -1.2(3) . . . . ?
C14 N5 C13 C12 172.3(3) . . . . ?
C14 N5 C24 C25 88.7(4) . . . . ?
C14 C19 C18 C17 1.4(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C6 N4 C7 N1 0.7(3) . . . . ?
C6 N4 C7 C8 -177.6(3) . . . . ?
C6 N4 C20 C21 97.9(4) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C6 C5 C4 C3 0.9(5) . . . . ?
C8 N2 C12 C13 174.9(2) . . . . ?
C8 N2 C12 C11 -3.5(4) . . . . ?
C8 C9 C10 C11 -2.7(6) . . . . ?
C5 C4 C3 C2 -0.5(5) . . . . ?
C7 N4 C6 C1 -0.2(3) . . . . ?
C7 N4 C6 C5 180.0(3) . . . . ?
C7 N4 C20 C21 -79.8(4) . . . . ?
C7 N1 C1 C6 0.7(3) . . . . ?
C7 N1 C1 C2 179.8(3) . . . . ?
C7 C8 C9 C10 -177.9(3) . . . . ?
C18 C19 C14 N5 -179.3(3) . . . . ?
C18 C19 C14 C15 -2.0(5) . . . . ?
C18 C17 C16 C15 -0.8(6) . . . . ?
C20 N4 C6 C1 -178.4(3) . . . . ?
C20 N4 C6 C5 1.8(5) . . . . ?
C20 N4 C7 N1 178.7(3) . . . . ?
C20 N4 C7 C8 0.4(5) . . . . ?
C24 N5 C13 N3 174.5(3) . . . . ?
C24 N5 C13 C12 -12.0(5) . . . . ?
C24 N5 C14 C19 -175.3(3) . . . . ?
C24 N5 C14 C15 7.8(5) . . . . ?
C24 C25 C26 O3 -57.6(4) . . . . ?
C2 C1 C6 N4 -179.6(3) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C23 O2 C22 C21 -58.4(4) . . . . ?
C11 C12 C13 N5 23.5(5) . . . . ?
C11 C12 C13 N3 -163.5(3) . . . . ?
C9 C8 C7 N4 -18.4(5) . . . . ?
C9 C8 C7 N1 163.5(3) . . . . ?
C27 O3 C26 C25 167.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.208
_oxdiff_exptl_absorpt_empirical_full_min 0.706
