# 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. 
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data_01_a
_database_code_depnum_ccdc_archive 'CCDC 2340654'
loop_
_audit_author_name
_audit_author_address
'Maksim shmelev'
;kurnakov institute of general and inorganic chemistry
Russia
;
_audit_update_record             
;
2026-01-12 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_audit_creation_date             2026-01-12
_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         'C52 H36 Co2 Li2 N2 O18'
_chemical_formula_sum            'C52 H36 Co2 Li2 N2 O18'
_chemical_formula_weight         1108.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9374(4)
_cell_length_b                   9.8710(3)
_cell_length_c                   17.3397(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.0200(10)
_cell_angle_gamma                90
_cell_volume                     2444.71(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0643 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.9190.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23630
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.401
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3698
_reflns_number_total             4801
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+4.9470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O3A-C2A = O3B-C2B
 1.35 with sigma of 0.02
 O3A-C3A
 1.35 with sigma of 0.02
 C5A-C2A = C5B-C2B
 1.45 with sigma of 0.02
 C4B-C3B
 1.45 with sigma of 0.02
 C4A-C3A
 1.45 with sigma of 0.02
 C4A-C3A \\sim C4B-C3B
 with sigma of 0.02
 O3A-C2A \\sim O3B-C2B
 with sigma of 0.02
 O3B-C3B \\sim O3A-C3A
 with sigma of 0.02
 C5B-C2B \\sim C5A-C2A
 with sigma of 0.02
 C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21A) \\sim Ueq, Uanis(C21B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C21B) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C22B) \\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C2B) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C3A) \\sim Ueq, Uanis(C3B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C4B) = Uanis(C5B)
Uanis(C16B) = Uanis(C16A)
Uanis(C17B) = Uanis(C17A)
Uanis(C18B) = Uanis(C18A)
Uanis(C19B) = Uanis(C19A)
Uanis(C20B) = Uanis(C20A)
Uanis(N1B) = Uanis(N1A)
Uanis(C21B) = Uanis(C21A)
Uanis(C22B) = Uanis(C22A)
Uanis(C23B) = Uanis(C23A)
Uanis(C24B) = Uanis(C24A)
Uanis(C25B) = Uanis(C25A)
Uanis(C26B) = Uanis(C26A)
Uanis(C5B) = Uanis(C5A)
Uanis(C4B) = Uanis(C4A)
Uanis(O3B) = Uanis(O3A)
4. Others
 Fixed Sof: O3B(0.5) N1B(0.5) C16B(0.5) H16B(0.5) C17B(0.5) H17B(0.5)
 C18B(0.5) C19B(0.5) H19B(0.5) C20B(0.5) H20B(0.5) C21B(0.5) C22B(0.5)
 H22B(0.5) C23B(0.5) H23B(0.5) C24B(0.5) H24B(0.5) C25B(0.5) H25B(0.5)
 C26B(0.5) H26B(0.5) C2B(0.5) C3A(0.5) H3A(0.5) C5B(0.5) H5B(0.5) C4B(0.5)
 H4B(0.5) O3A(0.5) C2A(0.5) C3B(0.5) H3B(0.5) C5A(0.5) H5A(0.5) C4A(0.5)
 H4A(0.5) N1A(0.5) C16A(0.5) H16A(0.5) C17A(0.5) H17A(0.5) C18A(0.5) C19A(0.5)
 H19A(0.5) C20A(0.5) H20A(0.5) C21A(0.5) C22A(0.5) H22A(0.5) C23A(0.5)
 H23A(0.5) C24A(0.5) H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5) H26A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C16B(H16B), C17B(H17B), C19B(H19B), C20B(H20B), C22B(H22B), C23B(H23B),
 C24B(H24B), C25B(H25B), C26B(H26B), C3A(H3A), C5B(H5B), C4B(H4B), C10(H10),
 C15(H15), C9(H9), C8(H8), C14(H14), C13(H13), C3B(H3B), C5A(H5A), C4A(H4A),
 C16A(H16A), C17A(H17A), C19A(H19A), C20A(H20A), C22A(H22A), C23A(H23A),
 C24A(H24A), C25A(H25A), C26A(H26A)
5.b Fitted hexagon refined as free rotating group:
 N1B(C16B,C17B,C18B,C19B,C20B), C21B(C22B,C23B,C24B,C25B,C26B), N1A(C16A,C17A,
 C18A,C19A,C20A), C21A(C22A,C23A,C24A,C25A,C26A)
;
_atom_sites_solution_hydrogens   geom
_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
Co1 Co 0.73384(3) 0.55177(6) 0.35709(3) 0.03477(17) Uani 1 1 d . . . . .
O8 O 0.95791(17) 0.4638(3) 0.41982(14) 0.0381(6) Uani 1 1 d . . . . .
O7 O 0.82419(17) 0.4489(3) 0.31909(15) 0.0406(7) Uani 1 1 d . . . . .
O1 O 0.68618(18) 0.4819(3) 0.44227(15) 0.0451(7) Uani 1 1 d . . . . .
O3B O 0.5879(17) 0.491(4) 0.5507(15) 0.038(5) Uani 0.5 1 d D . P A 2
O2 O 0.82266(18) 0.4556(3) 0.53878(16) 0.0457(7) Uani 1 1 d . . . . .
O4 O 0.7436(2) 0.7489(3) 0.35064(18) 0.0550(8) Uani 1 1 d . . . . .
O10 O 0.8569(2) 0.7103(3) 0.4621(2) 0.0590(9) Uani 1 1 d . . . . .
N1B N 0.6189(6) 0.5235(12) 0.2570(5) 0.0387(9) Uani 0.5 1 d G . P B 2
C16B C 0.6002(5) 0.3980(10) 0.2193(5) 0.046(2) Uani 0.5 1 d G . P B 2
H16B H 0.6362 0.3232 0.2418 0.055 Uiso 0.5 1 calc R U P B 2
C17B C 0.5278(6) 0.3845(10) 0.1481(4) 0.046(2) Uani 0.5 1 d G . P B 2
H17B H 0.5153 0.3005 0.1229 0.056 Uiso 0.5 1 calc R U P B 2
C18B C 0.4739(6) 0.4964(13) 0.1145(5) 0.0356(9) Uani 0.5 1 d G . P B 2
C19B C 0.4926(8) 0.6219(11) 0.1522(7) 0.037(2) Uani 0.5 1 d G . P B 2
H19B H 0.4566 0.6968 0.1297 0.044 Uiso 0.5 1 calc R U P B 2
C20B C 0.5650(8) 0.6355(9) 0.2234(7) 0.0327(19) Uani 0.5 1 d G . P B 2
H20B H 0.5775 0.7194 0.2486 0.039 Uiso 0.5 1 calc R U P B 2
O6 O 0.7782(3) 1.0158(4) 0.3614(2) 0.0736(11) Uani 1 1 d . . . . .
O9 O 0.9069(2) 0.3036(4) 0.2290(2) 0.0784(12) Uani 1 1 d . . . . .
C6 C 0.9114(2) 0.4274(4) 0.3505(2) 0.0324(8) Uani 1 1 d . . . . .
C21B C 0.3988(12) 0.4895(19) 0.0355(8) 0.0376(13) Uani 0.5 1 d G U P B 2
C22B C 0.3621(14) 0.3610(17) 0.0133(10) 0.037(2) Uani 0.5 1 d G U P B 2
H22B H 0.3826 0.2880 0.0479 0.044 Uiso 0.5 1 calc R U P B 2
C23B C 0.2948(15) 0.342(2) -0.0605(11) 0.048(3) Uani 0.5 1 d G . P B 2
H23B H 0.2703 0.2558 -0.0753 0.058 Uiso 0.5 1 calc R U P B 2
C24B C 0.2641(13) 0.451(3) -0.1121(9) 0.0610(16) Uani 0.5 1 d G . P B 2
H24B H 0.2191 0.4380 -0.1615 0.073 Uiso 0.5 1 calc R U P B 2
C25B C 0.3008(13) 0.579(2) -0.0899(10) 0.059(4) Uani 0.5 1 d G . P B 2
H25B H 0.2803 0.6524 -0.1245 0.071 Uiso 0.5 1 calc R U P B 2
C26B C 0.3681(13) 0.5986(18) -0.0161(10) 0.053(3) Uani 0.5 1 d G . P B 2
H26B H 0.3926 0.6846 -0.0013 0.063 Uiso 0.5 1 calc R U P B 2
C1 C 0.7359(3) 0.4661(4) 0.5154(2) 0.0377(9) Uani 1 1 d . . . . .
C2B C 0.6831(17) 0.4757(19) 0.5759(11) 0.033(4) Uani 0.5 1 d D U P A 2
C7 C 0.9595(3) 0.3548(4) 0.3005(2) 0.0415(10) Uani 1 1 d . . . . .
C11 C 0.8092(3) 0.7891(4) 0.4113(2) 0.0414(10) Uani 1 1 d . . . . .
C3A C 0.5586(14) 0.4623(17) 0.6123(11) 0.056(5) Uani 0.5 1 d D U P A 1
H3A H 0.4957 0.4702 0.6094 0.067 Uiso 0.5 1 calc R U P A 1
C12 C 0.8288(3) 0.9327(4) 0.4220(3) 0.0452(10) Uani 1 1 d . . . . .
C5B C 0.7125(10) 0.4429(18) 0.6572(11) 0.039(3) Uani 0.5 1 d D . P A 1
H5B H 0.7731 0.4335 0.6912 0.046 Uiso 0.5 1 calc R U P A 1
C4B C 0.6357(7) 0.4940(15) 0.6851(9) 0.039(3) Uani 0.5 1 d D . P A 2
H4B H 0.6347 0.5010 0.7383 0.046 Uiso 0.5 1 calc R U P A 2
C10 C 1.0499(3) 0.3284(6) 0.3123(3) 0.0661(15) Uani 1 1 d . . . . .
H10 H 1.0995 0.3512 0.3570 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8832(4) 1.0052(6) 0.4814(3) 0.0734(16) Uani 1 1 d . . . . .
H15 H 0.9232 0.9729 0.5296 0.088 Uiso 1 1 calc R U . . .
C9 C 1.0547(4) 0.2577(7) 0.2420(4) 0.092(2) Uani 1 1 d . . . . .
H9 H 1.1087 0.2271 0.2313 0.111 Uiso 1 1 calc R U . . .
C8 C 0.9682(5) 0.2440(7) 0.1950(4) 0.101(2) Uani 1 1 d . . . . .
H8 H 0.9514 0.1998 0.1455 0.121 Uiso 1 1 calc R U . . .
C14 C 0.8681(6) 1.1423(7) 0.4568(5) 0.107(2) Uani 1 1 d . . . . .
H14 H 0.8968 1.2176 0.4859 0.128 Uiso 1 1 calc R U . . .
C13 C 0.8058(5) 1.1432(6) 0.3848(5) 0.105(2) Uani 1 1 d . . . . .
H13 H 0.7841 1.2206 0.3546 0.126 Uiso 1 1 calc R U . . .
Li1 Li 0.9169(4) 0.5495(7) 0.5069(4) 0.0356(14) Uani 1 1 d . . . . .
O3A O 0.5921(17) 0.459(4) 0.5480(15) 0.038(5) Uani 0.5 1 d D . P A 1
C2A C 0.6875(16) 0.4498(19) 0.5763(11) 0.030(4) Uani 0.5 1 d D U P A 1
C3B C 0.5607(11) 0.4955(16) 0.6184(8) 0.034(3) Uani 0.5 1 d D U P A 2
H3B H 0.4987 0.4988 0.6191 0.041 Uiso 0.5 1 calc R U P A 2
C5A C 0.7145(10) 0.4800(17) 0.6583(11) 0.039(3) Uani 0.5 1 d D . P A 2
H5A H 0.7764 0.4747 0.6903 0.046 Uiso 0.5 1 calc R U P A 2
C4A C 0.6297(8) 0.4527(15) 0.6815(9) 0.039(3) Uani 0.5 1 d D . P A 1
H4A H 0.6253 0.4526 0.7339 0.046 Uiso 0.5 1 calc R U P A 1
N1A N 0.6147(6) 0.5301(11) 0.2606(5) 0.0387(9) Uani 0.5 1 d G . P B 1
C16A C 0.5689(6) 0.4065(10) 0.2419(4) 0.046(2) Uani 0.5 1 d G . P B 1
H16A H 0.5869 0.3334 0.2769 0.055 Uiso 0.5 1 calc R U P B 1
C17A C 0.4964(6) 0.3920(10) 0.1708(5) 0.046(2) Uani 0.5 1 d G . P B 1
H17A H 0.4658 0.3093 0.1583 0.056 Uiso 0.5 1 calc R U P B 1
C18A C 0.4695(6) 0.5012(13) 0.1185(5) 0.0356(9) Uani 0.5 1 d G . P B 1
C19A C 0.5153(8) 0.6248(11) 0.1372(7) 0.037(2) Uani 0.5 1 d G . P B 1
H19A H 0.4973 0.6979 0.1022 0.044 Uiso 0.5 1 calc R U P B 1
C20A C 0.5878(8) 0.6393(9) 0.2083(7) 0.0327(19) Uani 0.5 1 d G . P B 1
H20A H 0.6185 0.7220 0.2208 0.039 Uiso 0.5 1 calc R U P B 1
C21A C 0.3950(12) 0.4762(19) 0.0365(8) 0.0376(13) Uani 0.5 1 d G U P B 1
C22A C 0.3754(14) 0.3519(18) -0.0025(10) 0.037(2) Uani 0.5 1 d G U P B 1
H22A H 0.4077 0.2748 0.0211 0.044 Uiso 0.5 1 calc R U P B 1
C23A C 0.3075(15) 0.343(2) -0.0768(10) 0.048(3) Uani 0.5 1 d G . P B 1
H23A H 0.2943 0.2599 -0.1029 0.058 Uiso 0.5 1 calc R U P B 1
C24A C 0.2591(13) 0.458(3) -0.1120(9) 0.0610(16) Uani 0.5 1 d G . P B 1
H24A H 0.2137 0.4524 -0.1618 0.073 Uiso 0.5 1 calc R U P B 1
C25A C 0.2788(13) 0.583(2) -0.0730(10) 0.059(4) Uani 0.5 1 d G . P B 1
H25A H 0.2464 0.6598 -0.0966 0.071 Uiso 0.5 1 calc R U P B 1
C26A C 0.3467(13) 0.5915(17) 0.0013(10) 0.053(3) Uani 0.5 1 d G . P B 1
H26A H 0.3598 0.6746 0.0274 0.063 Uiso 0.5 1 calc R U P B 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 O7 1.951(3) . ?
Co1 O1 1.944(3) . ?
Co1 O4 1.957(3) . ?
Co1 N1B 2.072(8) . ?
Co1 N1A 2.066(8) . ?
O8 C6 1.252(4) . ?
O8 Li1 1.977(7) . ?
O8 Li1 1.933(6) 3_766 ?
O7 C6 1.275(4) . ?
O1 C1 1.277(4) . ?
O3B C2B 1.369(10) . ?
O3B C3B 1.350(12) . ?
O2 C1 1.244(4) . ?
O2 Li1 1.898(7) . ?
O4 C11 1.274(5) . ?
O10 C11 1.234(5) . ?
O10 Li1 1.875(7) . ?
N1B C16B 1.3900 . ?
N1B C20B 1.3900 . ?
C16B H16B 0.9300 . ?
C16B C17B 1.3900 . ?
C17B H17B 0.9300 . ?
C17B C18B 1.3900 . ?
C18B C19B 1.3900 . ?
C18B C21B 1.497(18) . ?
C19B H19B 0.9300 . ?
C19B C20B 1.3900 . ?
C20B H20B 0.9300 . ?
O6 C12 1.371(5) . ?
O6 C13 1.348(7) . ?
O9 C7 1.356(5) . ?
O9 C8 1.358(7) . ?
C6 C7 1.464(5) . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B H22B 0.9300 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9300 . ?
C23B C24B 1.3900 . ?
C24B H24B 0.9300 . ?
C24B C25B 1.3900 . ?
C25B H25B 0.9300 . ?
C25B C26B 1.3900 . ?
C26B H26B 0.9300 . ?
C1 C2B 1.49(2) . ?
C1 C2A 1.45(2) . ?
C2B C5A 1.37(3) . ?
C7 C10 1.331(6) . ?
C11 C12 1.448(6) . ?
C3A H3A 0.9300 . ?
C3A O3A 1.349(10) . ?
C3A C4A 1.354(10) . ?
C12 C15 1.320(6) . ?
C5B H5B 0.9300 . ?
C5B C2A 1.34(3) . ?
C5B C4A 1.422(15) . ?
C4B H4B 0.9300 . ?
C4B C3B 1.354(10) . ?
C4B C5A 1.393(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.424(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.417(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.317(8) . ?
C8 H8 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.320(9) . ?
C13 H13 0.9300 . ?
Li1 O8 1.933(6) 3_766 ?
O3A C2A 1.368(10) . ?
C3B H3B 0.9300 . ?
C5A H5A 0.9300 . ?
C4A H4A 0.9300 . ?
N1A C16A 1.3900 . ?
N1A C20A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A C21A 1.547(18) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9300 . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9300 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9300 . ?

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
O7 Co1 O4 115.33(13) . . ?
O7 Co1 N1B 97.6(2) . . ?
O7 Co1 N1A 100.9(2) . . ?
O1 Co1 O7 121.01(12) . . ?
O1 Co1 O4 116.50(13) . . ?
O1 Co1 N1B 101.0(3) . . ?
O1 Co1 N1A 99.1(2) . . ?
O4 Co1 N1B 98.2(3) . . ?
O4 Co1 N1A 96.7(3) . . ?
C6 O8 Li1 130.3(3) . . ?
C6 O8 Li1 140.3(3) . 3_766 ?
Li1 O8 Li1 89.0(3) 3_766 . ?
C6 O7 Co1 131.6(2) . . ?
C1 O1 Co1 124.1(2) . . ?
C3B O3B C2B 106(2) . . ?
C1 O2 Li1 130.9(3) . . ?
C11 O4 Co1 108.4(3) . . ?
C11 O10 Li1 159.3(4) . . ?
C16B N1B Co1 121.1(6) . . ?
C16B N1B C20B 120.0 . . ?
C20B N1B Co1 118.7(6) . . ?
N1B C16B H16B 120.0 . . ?
N1B C16B C17B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B C21B 122.3(10) . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B C21B 117.6(10) . . ?
C18B C19B H19B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
N1B C20B H20B 120.0 . . ?
C19B C20B N1B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C13 O6 C12 106.0(5) . . ?
C7 O9 C8 105.9(4) . . ?
O8 C6 O7 124.9(3) . . ?
O8 C6 C7 118.6(3) . . ?
O7 C6 C7 116.5(3) . . ?
C22B C21B C18B 115.1(12) . . ?
C22B C21B C26B 120.0 . . ?
C26B C21B C18B 124.8(12) . . ?
C21B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
O1 C1 C2B 114.7(8) . . ?
O1 C1 C2A 117.8(8) . . ?
O2 C1 O1 125.6(4) . . ?
O2 C1 C2B 119.4(8) . . ?
O2 C1 C2A 116.5(8) . . ?
O3B C2B C1 119.8(15) . . ?
C5A C2B O3B 110(2) . . ?
C5A C2B C1 130.4(18) . . ?
O9 C7 C6 118.1(3) . . ?
C10 C7 O9 110.9(4) . . ?
C10 C7 C6 131.0(4) . . ?
O4 C11 C12 119.3(4) . . ?
O10 C11 O4 122.5(4) . . ?
O10 C11 C12 118.2(4) . . ?
O3A C3A H3A 124.9 . . ?
O3A C3A C4A 110(2) . . ?
C4A C3A H3A 124.9 . . ?
O6 C12 C11 116.2(4) . . ?
C15 C12 O6 110.4(4) . . ?
C15 C12 C11 133.3(5) . . ?
C2A C5B H5B 126.1 . . ?
C2A C5B C4A 107.9(13) . . ?
C4A C5B H5B 126.1 . . ?
C3B C4B H4B 126.7 . . ?
C3B C4B C5A 106.5(11) . . ?
C5A C4B H4B 126.7 . . ?
C7 C10 H10 127.2 . . ?
C7 C10 C9 105.5(4) . . ?
C9 C10 H10 127.2 . . ?
C12 C15 H15 127.0 . . ?
C12 C15 C14 106.0(5) . . ?
C14 C15 H15 127.0 . . ?
C10 C9 H9 126.5 . . ?
C8 C9 C10 107.1(5) . . ?
C8 C9 H9 126.5 . . ?
O9 C8 H8 124.7 . . ?
C9 C8 O9 110.5(5) . . ?
C9 C8 H8 124.7 . . ?
C15 C14 H14 126.4 . . ?
C13 C14 C15 107.3(6) . . ?
C13 C14 H14 126.4 . . ?
O6 C13 H13 124.9 . . ?
C14 C13 O6 110.3(6) . . ?
C14 C13 H13 124.9 . . ?
O8 Li1 O8 91.0(3) 3_766 . ?
O2 Li1 O8 115.6(3) . 3_766 ?
O2 Li1 O8 115.8(4) . . ?
O10 Li1 O8 125.6(4) . 3_766 ?
O10 Li1 O8 105.3(3) . . ?
O10 Li1 O2 103.2(3) . . ?
C3A O3A C2A 108(2) . . ?
C5B C2A C1 136.0(18) . . ?
C5B C2A O3A 109(2) . . ?
O3A C2A C1 114.8(16) . . ?
O3B C3B C4B 111.0(18) . . ?
O3B C3B H3B 124.5 . . ?
C4B C3B H3B 124.5 . . ?
C2B C5A C4B 106.7(13) . . ?
C2B C5A H5A 126.7 . . ?
C4B C5A H5A 126.7 . . ?
C3A C4A C5B 105.4(13) . . ?
C3A C4A H4A 127.3 . . ?
C5B C4A H4A 127.3 . . ?
C16A N1A Co1 121.9(6) . . ?
C16A N1A C20A 120.0 . . ?
C20A N1A Co1 117.6(6) . . ?
N1A C16A H16A 120.0 . . ?
C17A C16A N1A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C21A 117.9(10) . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A C21A 121.8(10) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
N1A C20A H20A 120.0 . . ?
C19A C20A N1A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C22A C21A C18A 125.5(12) . . ?
C22A C21A C26A 120.0 . . ?
C26A C21A C18A 114.5(12) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A H26A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O7 C6 O8 5.6(6) . . . . ?
Co1 O7 C6 C7 -174.3(3) . . . . ?
Co1 O1 C1 O2 -21.3(6) . . . . ?
Co1 O1 C1 C2B 152.3(8) . . . . ?
Co1 O1 C1 C2A 163.1(8) . . . . ?
Co1 O4 C11 O10 1.5(5) . . . . ?
Co1 O4 C11 C12 -178.1(3) . . . . ?
Co1 N1B C16B C17B -174.2(6) . . . . ?
Co1 N1B C20B C19B 174.3(5) . . . . ?
Co1 N1A C16A C17A -171.8(5) . . . . ?
Co1 N1A C20A C19A 172.1(5) . . . . ?
O8 C6 C7 O9 173.3(4) . . . . ?
O8 C6 C7 C10 -7.1(8) . . . . ?
O7 C6 C7 O9 -6.8(6) . . . . ?
O7 C6 C7 C10 172.8(5) . . . . ?
O1 C1 C2B O3B 4(3) . . . . ?
O1 C1 C2B C5A -171.3(17) . . . . ?
O1 C1 C2A C5B -173.0(19) . . . . ?
O1 C1 C2A O3A -3(2) . . . . ?
O3B C2B C5A C4B 2(2) . . . . ?
O2 C1 C2B O3B 178(2) . . . . ?
O2 C1 C2B C5A 3(2) . . . . ?
O2 C1 C2A C5B 11(3) . . . . ?
O2 C1 C2A O3A -178.5(19) . . . . ?
O4 C11 C12 O6 -4.6(6) . . . . ?
O4 C11 C12 C15 171.1(5) . . . . ?
O10 C11 C12 O6 175.8(4) . . . . ?
O10 C11 C12 C15 -8.4(8) . . . . ?
N1B C16B C17B C18B 0.0 . . . . ?
C16B N1B C20B C19B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C16B C17B C18B C21B 176.3(10) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C17B C18B C21B C22B 23.4(11) . . . . ?
C17B C18B C21B C26B -153.7(6) . . . . ?
C18B C19B C20B N1B 0.0 . . . . ?
C18B C21B C22B C23B -177.2(12) . . . . ?
C18B C21B C26B C25B 176.9(13) . . . . ?
C19B C18B C21B C22B -160.2(6) . . . . ?
C19B C18B C21B C26B 22.8(11) . . . . ?
C20B N1B C16B C17B 0.0 . . . . ?
O6 C12 C15 C14 -1.3(7) . . . . ?
O9 C7 C10 C9 1.3(7) . . . . ?
C6 C7 C10 C9 -178.4(5) . . . . ?
C21B C18B C19B C20B -176.5(9) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
C1 O2 Li1 O8 -92.3(5) . . . . ?
C1 O2 Li1 O8 163.1(4) . . . 3_766 ?
C1 O2 Li1 O10 22.2(6) . . . . ?
C1 C2B C5A C4B 177.9(15) . . . . ?
C2B O3B C3B C4B 5(3) . . . . ?
C7 O9 C8 C9 -0.5(8) . . . . ?
C7 C10 C9 C8 -1.6(8) . . . . ?
C11 O10 Li1 O8 35.3(12) . . . . ?
C11 O10 Li1 O8 137.8(9) . . . 3_766 ?
C11 O10 Li1 O2 -86.6(11) . . . . ?
C11 C12 C15 C14 -177.2(5) . . . . ?
C3A O3A C2A C1 -170.9(19) . . . . ?
C3A O3A C2A C5B 2(3) . . . . ?
C12 O6 C13 C14 -1.6(8) . . . . ?
C12 C15 C14 C13 0.3(9) . . . . ?
C10 C9 C8 O9 1.3(9) . . . . ?
C15 C14 C13 O6 0.9(10) . . . . ?
C8 O9 C7 C6 179.2(5) . . . . ?
C8 O9 C7 C10 -0.6(6) . . . . ?
C13 O6 C12 C11 178.5(5) . . . . ?
C13 O6 C12 C15 1.8(6) . . . . ?
Li1 O8 C6 O7 5.5(6) . . . . ?
Li1 O8 C6 O7 176.8(4) 3_766 . . . ?
Li1 O8 C6 C7 -3.4(7) 3_766 . . . ?
Li1 O8 C6 C7 -174.6(4) . . . . ?
Li1 O2 C1 O1 40.9(7) . . . . ?
Li1 O2 C1 C2B -132.4(9) . . . . ?
Li1 O2 C1 C2A -143.5(9) . . . . ?
Li1 O10 C11 O4 26.9(13) . . . . ?
Li1 O10 C11 C12 -153.5(9) . . . . ?
O3A C3A C4A C5B 0(2) . . . . ?
C2A C5B C4A C3A 1.2(14) . . . . ?
C3B O3B C2B C1 179.4(18) . . . . ?
C3B O3B C2B C5A -4(3) . . . . ?
C3B C4B C5A C2B 0.9(13) . . . . ?
C5A C4B C3B O3B -4(2) . . . . ?
C4A C3A O3A C2A -1(3) . . . . ?
C4A C5B C2A C1 168.8(17) . . . . ?
C4A C5B C2A O3A -2(2) . . . . ?
N1A C16A C17A C18A 0.0 . . . . ?
C16A N1A C20A C19A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C16A C17A C18A C21A 174.2(9) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C17A C18A C21A C22A -23.7(11) . . . . ?
C17A C18A C21A C26A 157.2(6) . . . . ?
C18A C19A C20A N1A 0.0 . . . . ?
C18A C21A C22A C23A -179.1(13) . . . . ?
C18A C21A C26A C25A 179.2(12) . . . . ?
C19A C18A C21A C22A 150.4(7) . . . . ?
C19A C18A C21A C26A -28.7(10) . . . . ?
C20A N1A C16A C17A 0.0 . . . . ?
C21A C18A C19A C20A -174.0(9) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?

_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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2340658'
loop_
_audit_author_name
_audit_author_address
'Maksim shmelev'
;kurnakov institute of general and inorganic chemistry
Russia
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H38 Co2 Li2 N8 O12, 2(C2 H3 N)'
_chemical_formula_sum            'C70 H44 Co2 Li2 N10 O12'
_chemical_formula_weight         1348.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.452(10)
_cell_length_b                   14.441(15)
_cell_length_c                   21.420(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.63(2)
_cell_angle_gamma                90
_cell_volume                     3230(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3263
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      21.76
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.2628
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1187 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.6894.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5650
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3979
_reflns_number_total             5650
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.1134
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1142P)²+21.0150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2914
_refine_ls_wR_factor_ref         0.3092
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.619(5)
 0.381(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32)
3.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_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
Co1 Co 0.82207(12) 0.86705(9) 0.45696(6) 0.0302(4) Uani 1 1 d . . . . .
O1 O 0.6948(8) 0.9096(5) 0.5729(3) 0.0435(18) Uani 1 1 d . . . . .
O2 O 0.8928(8) 0.8876(4) 0.5421(3) 0.0427(18) Uani 1 1 d . . . . .
O3 O 0.5447(7) 0.8113(4) 0.4724(3) 0.0379(16) Uani 1 1 d . . . . .
O4 O 0.7305(6) 0.7505(4) 0.4451(3) 0.0369(16) Uani 1 1 d . . . . .
O5 O 0.4033(6) 0.9765(4) 0.5393(3) 0.0348(15) Uani 1 1 d . . . . .
O6 O 0.2462(6) 1.0321(4) 0.5962(3) 0.0343(15) Uani 1 1 d . . . . .
N1 N 0.9914(7) 0.8526(5) 0.4120(3) 0.0292(17) Uani 1 1 d . . . . .
N2 N 1.0310(11) 0.9456(8) 0.8877(5) 0.065(3) Uani 1 1 d . . . . .
N3 N 0.2998(9) 0.3351(7) 0.3930(4) 0.050(2) Uani 1 1 d . . . . .
N4 N 0.5507(8) 0.6849(6) 0.8197(4) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.8104(12) 0.9018(6) 0.5831(5) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.8614(10) 0.9103(6) 0.6507(4) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.7757(10) 0.9121(7) 0.6969(4) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.686594 0.907343 0.686548 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8183(10) 0.9208(7) 0.7588(5) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.758938 0.921388 0.791101 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9466(10) 0.9286(7) 0.7728(5) 0.039(2) Uani 1 1 d . . . . .
C6 C 1.0344(10) 0.9266(7) 0.7259(5) 0.040(2) Uani 1 1 d . . . . .
H6 H 1.123555 0.930766 0.736310 0.048 Uiso 1 1 calc R U . . .
C7 C 0.9923(10) 0.9185(7) 0.6650(5) 0.040(2) Uani 1 1 d . . . . .
H7 H 1.051471 0.918469 0.632700 0.048 Uiso 1 1 calc R U . . .
C8 C 0.9918(12) 0.9387(8) 0.8382(5) 0.049(3) Uani 1 1 d . . . . .
C9 C 0.6103(9) 0.7469(6) 0.4537(4) 0.031(2) Uani 1 1 d . . . . .
C10 C 0.5469(9) 0.6560(6) 0.4395(4) 0.031(2) Uani 1 1 d . . . . .
C11 C 0.6164(10) 0.5776(7) 0.4242(4) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.706748 0.581423 0.421463 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5542(10) 0.4942(7) 0.4131(4) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.601271 0.440085 0.403737 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4205(9) 0.4910(7) 0.4160(4) 0.035(2) Uani 1 1 d . . . . .
C14 C 0.3515(9) 0.5669(7) 0.4313(4) 0.035(2) Uani 1 1 d . . . . .
H14 H 0.261232 0.562891 0.434390 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4145(9) 0.6501(6) 0.4425(4) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.366704 0.703702 0.452354 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3553(10) 0.4042(7) 0.4028(5) 0.038(2) Uani 1 1 d . . . . .
C17 C 0.3405(9) 0.9809(6) 0.5887(4) 0.031(2) Uani 1 1 d . . . . .
C18 C 0.3797(9) 0.9166(6) 0.6406(4) 0.030(2) Uani 1 1 d . . . . .
C19 C 0.4198(10) 0.8273(6) 0.6262(4) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.421564 0.806936 0.584095 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4571(10) 0.7694(7) 0.6752(4) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.480429 0.707186 0.666777 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4608(9) 0.8006(6) 0.7364(4) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.4238(10) 0.8900(6) 0.7507(4) 0.033(2) Uani 1 1 d . . . . .
H22 H 0.427980 0.911244 0.792746 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3802(10) 0.9484(7) 0.7020(4) 0.035(2) Uani 1 1 d . . . . .
H23 H 0.351116 1.009133 0.710842 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5124(10) 0.7364(7) 0.7847(4) 0.036(2) Uani 1 1 d . . . . .
C25 C 1.1007(9) 0.8642(6) 0.4445(5) 0.036(2) Uani 1 1 d . . . . .
H25 H 1.098114 0.871839 0.488465 0.044 Uiso 1 1 calc R U . . .
C26 C 1.2203(10) 0.8659(7) 0.4175(6) 0.046(3) Uani 1 1 d . . . . .
H26 H 1.296532 0.875332 0.442586 0.056 Uiso 1 1 calc R U . . .
C27 C 1.2252(11) 0.8540(7) 0.3558(7) 0.052(3) Uani 1 1 d . . . . .
H27 H 1.305499 0.855531 0.336831 0.063 Uiso 1 1 calc R U . . .
C28 C 1.1139(11) 0.8395(7) 0.3192(6) 0.048(3) Uani 1 1 d . . . . .
C29 C 1.1091(15) 0.8271(7) 0.2520(6) 0.060(4) Uani 1 1 d . . . . .
H29 H 1.186272 0.827100 0.230232 0.072 Uiso 1 1 calc R U . . .
C30 C 0.9950(16) 0.8155(8) 0.2198(6) 0.063(4) Uani 1 1 d . . . . .
H30 H 0.993867 0.808073 0.175666 0.076 Uiso 1 1 calc R U . . .
C31 C 0.8822(14) 0.8143(7) 0.2494(5) 0.053(3) Uani 1 1 d . . . . .
H31 H 0.804377 0.806465 0.225276 0.064 Uiso 1 1 calc R U . . .
C32 C 0.8776(10) 0.8242(6) 0.3136(4) 0.033(2) Uani 1 1 d . . . . .
H32 H 0.798171 0.821793 0.333366 0.040 Uiso 1 1 calc R U . . .
C33 C 0.9955(10) 0.8383(6) 0.3496(4) 0.031(2) Uani 1 1 d . . . . .
Li1 Li 0.5619(14) 0.9215(11) 0.5168(7) 0.032(3) Uani 1 1 d . . . . .
N1S N 1.2049(12) 0.6630(9) 0.5740(6) 0.079(4) Uani 1 1 d . . . . .
C1S C 0.9733(11) 0.6510(8) 0.5288(5) 0.052(3) Uani 1 1 d . . . . .
H1SA H 0.920405 0.696876 0.549394 0.078 Uiso 1 1 calc R U . . .
H1SB H 0.940029 0.588782 0.536441 0.078 Uiso 1 1 calc R U . . .
H1SC H 0.970787 0.663056 0.483749 0.078 Uiso 1 1 calc R U . . .
C2S C 1.1015(12) 0.6573(8) 0.5532(6) 0.051(3) 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
Co1 O2 1.960(7) . ?
Co1 O4 1.947(7) . ?
Co1 O6 1.963(6) 3_676 ?
Co1 N1 2.063(8) . ?
Co1 Li1 3.158(14) . ?
O1 C1 1.222(13) . ?
O1 Li1 1.803(17) . ?
O2 C1 1.274(13) . ?
O3 C9 1.234(11) . ?
O3 Li1 1.858(18) . ?
O4 C9 1.279(11) . ?
O5 C17 1.272(11) . ?
O5 Li1 1.920(16) . ?
O5 Li1 1.946(16) 3_676 ?
O6 C17 1.249(11) . ?
N1 C25 1.320(12) . ?
N1 C33 1.355(12) . ?
N2 C8 1.122(13) . ?
N3 C16 1.169(13) . ?
N4 C24 1.117(12) . ?
C1 C2 1.526(13) . ?
C2 C3 1.365(14) . ?
C2 C7 1.393(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(15) . ?
C5 C6 1.393(15) . ?
C5 C8 1.465(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.361(14) . ?
C7 H7 0.9500 . ?
C9 C10 1.496(13) . ?
C10 C11 1.392(13) . ?
C10 C15 1.391(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(14) . ?
C13 C14 1.361(14) . ?
C13 C16 1.448(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(13) . ?
C15 H15 0.9500 . ?
C17 C18 1.491(12) . ?
C18 C19 1.395(13) . ?
C18 C23 1.393(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(13) . ?
C21 C22 1.386(13) . ?
C21 C24 1.474(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(13) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.402(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.335(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(17) . ?
C28 C29 1.449(17) . ?
C28 C33 1.426(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.360(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.365(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.438(14) . ?
Li1 Li1 2.69(3) 3_676 ?
N1S C2S 1.153(16) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.419(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O6 122.7(3) . 3_676 ?
O2 Co1 N1 98.9(3) . . ?
O2 Co1 Li1 83.1(4) . . ?
O4 Co1 O2 114.5(3) . . ?
O4 Co1 O6 113.7(3) . 3_676 ?
O4 Co1 N1 106.2(3) . . ?
O4 Co1 Li1 80.9(4) . . ?
O6 Co1 N1 95.8(3) 3_676 . ?
O6 Co1 Li1 75.8(3) 3_676 . ?
N1 Co1 Li1 170.8(3) . . ?
C1 O1 Li1 148.4(9) . . ?
C1 O2 Co1 115.3(7) . . ?
C9 O3 Li1 140.3(8) . . ?
C9 O4 Co1 119.8(6) . . ?
C17 O5 Li1 126.5(7) . 3_676 ?
C17 O5 Li1 135.5(7) . . ?
Li1 O5 Li1 88.3(7) . 3_676 ?
C17 O6 Co1 129.3(6) . 3_676 ?
C25 N1 Co1 118.8(7) . . ?
C25 N1 C33 118.2(8) . . ?
C33 N1 Co1 122.8(6) . . ?
O1 C1 O2 125.9(10) . . ?
O1 C1 C2 117.5(10) . . ?
O2 C1 C2 116.6(10) . . ?
C3 C2 C1 118.5(9) . . ?
C3 C2 C7 120.6(9) . . ?
C7 C2 C1 120.9(9) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(10) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(10) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.8(9) . . ?
C4 C5 C8 119.3(10) . . ?
C6 C5 C8 119.8(10) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(10) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 120.4 . . ?
C6 C7 C2 119.3(10) . . ?
C6 C7 H7 120.4 . . ?
N2 C8 C5 177.4(14) . . ?
O3 C9 O4 125.4(9) . . ?
O3 C9 C10 118.7(9) . . ?
O4 C9 C10 115.8(8) . . ?
C11 C10 C9 122.0(9) . . ?
C15 C10 C9 118.5(8) . . ?
C15 C10 C11 119.5(8) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(9) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(9) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C16 118.7(9) . . ?
C14 C13 C12 121.6(9) . . ?
C14 C13 C16 119.7(9) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(9) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.7(9) . . ?
C14 C15 H15 119.6 . . ?
N3 C16 C13 178.1(11) . . ?
O5 C17 C18 117.1(8) . . ?
O6 C17 O5 125.2(8) . . ?
O6 C17 C18 117.7(8) . . ?
C19 C18 C17 119.0(8) . . ?
C23 C18 C17 119.2(8) . . ?
C23 C18 C19 121.7(9) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 117.9(9) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(9) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 121.2(9) . . ?
C20 C21 C24 116.9(9) . . ?
C22 C21 C24 121.8(8) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.7(8) . . ?
C23 C22 H22 120.7 . . ?
C18 C23 C22 119.5(9) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
N4 C24 C21 177.3(11) . . ?
N1 C25 H25 118.3 . . ?
N1 C25 C26 123.5(10) . . ?
C26 C25 H25 118.3 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.7(10) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.7(11) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 124.8(12) . . ?
C27 C28 C33 117.7(11) . . ?
C33 C28 C29 117.5(11) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(11) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(12) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(13) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.7(11) . . ?
C33 C32 H32 120.7 . . ?
N1 C33 C28 121.1(10) . . ?
N1 C33 C32 119.1(9) . . ?
C28 C33 C32 119.7(9) . . ?
O1 Li1 Co1 66.1(5) . . ?
O1 Li1 O3 108.2(8) . . ?
O1 Li1 O5 108.9(8) . 3_676 ?
O1 Li1 O5 121.3(9) . . ?
O1 Li1 Li1 127.2(11) . 3_676 ?
O3 Li1 Co1 69.1(5) . . ?
O3 Li1 O5 110.4(8) . 3_676 ?
O3 Li1 O5 114.7(9) . . ?
O3 Li1 Li1 123.3(10) . 3_676 ?
O5 Li1 Co1 75.5(5) 3_676 . ?
O5 Li1 Co1 167.0(7) . . ?
O5 Li1 O5 91.7(7) . 3_676 ?
O5 Li1 Li1 46.3(5) . 3_676 ?
O5 Li1 Li1 45.5(5) 3_676 3_676 ?
Li1 Li1 Co1 120.9(8) 3_676 . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
N1S C2S C1S 178.8(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C1 O1 -5.0(12) . . . . ?
Co1 O2 C1 C2 175.2(6) . . . . ?
Co1 O4 C9 O3 -3.5(12) . . . . ?
Co1 O4 C9 C10 176.2(5) . . . . ?
Co1 O6 C17 O5 -9.6(15) 3_676 . . . ?
Co1 O6 C17 C18 173.1(6) 3_676 . . . ?
Co1 N1 C25 C26 -172.9(7) . . . . ?
Co1 N1 C33 C28 172.6(6) . . . . ?
Co1 N1 C33 C32 -5.8(11) . . . . ?
O1 C1 C2 C3 9.6(13) . . . . ?
O1 C1 C2 C7 -168.7(9) . . . . ?
O2 C1 C2 C3 -170.6(8) . . . . ?
O2 C1 C2 C7 11.0(13) . . . . ?
O3 C9 C10 C11 -173.6(8) . . . . ?
O3 C9 C10 C15 5.5(12) . . . . ?
O4 C9 C10 C11 6.7(12) . . . . ?
O4 C9 C10 C15 -174.2(8) . . . . ?
O5 C17 C18 C19 -36.9(13) . . . . ?
O5 C17 C18 C23 140.6(9) . . . . ?
O6 C17 C18 C19 140.6(10) . . . . ?
O6 C17 C18 C23 -41.9(13) . . . . ?
N1 C25 C26 C27 -0.9(15) . . . . ?
C1 O1 Li1 Co1 12.3(15) . . . . ?
C1 O1 Li1 O3 68.5(18) . . . . ?
C1 O1 Li1 O5 -51.5(19) . . . 3_676 ?
C1 O1 Li1 O5 -155.7(13) . . . . ?
C1 O1 Li1 Li1 -99.4(18) . . . 3_676 ?
C1 C2 C3 C4 -179.3(9) . . . . ?
C1 C2 C7 C6 179.6(8) . . . . ?
C2 C3 C4 C5 0.7(15) . . . . ?
C3 C2 C7 C6 1.2(14) . . . . ?
C3 C4 C5 C6 -0.9(16) . . . . ?
C3 C4 C5 C8 179.5(10) . . . . ?
C4 C5 C6 C7 1.3(15) . . . . ?
C5 C6 C7 C2 -1.4(15) . . . . ?
C7 C2 C3 C4 -0.9(15) . . . . ?
C8 C5 C6 C7 -179.1(9) . . . . ?
C9 O3 Li1 Co1 23.6(11) . . . . ?
C9 O3 Li1 O1 -30.9(15) . . . . ?
C9 O3 Li1 O5 88.2(13) . . . 3_676 ?
C9 O3 Li1 O5 -169.9(9) . . . . ?
C9 O3 Li1 Li1 137.6(11) . . . 3_676 ?
C9 C10 C11 C12 178.1(8) . . . . ?
C9 C10 C15 C14 -178.3(8) . . . . ?
C10 C11 C12 C13 1.6(14) . . . . ?
C11 C10 C15 C14 0.8(14) . . . . ?
C11 C12 C13 C14 -2.2(14) . . . . ?
C11 C12 C13 C16 178.5(9) . . . . ?
C12 C13 C14 C15 2.1(14) . . . . ?
C13 C14 C15 C10 -1.4(14) . . . . ?
C15 C10 C11 C12 -1.0(13) . . . . ?
C16 C13 C14 C15 -178.6(9) . . . . ?
C17 C18 C19 C20 179.3(9) . . . . ?
C17 C18 C23 C22 -176.4(9) . . . . ?
C18 C19 C20 C21 -3.3(16) . . . . ?
C19 C18 C23 C22 1.0(15) . . . . ?
C19 C20 C21 C22 1.9(16) . . . . ?
C19 C20 C21 C24 -174.8(9) . . . . ?
C20 C21 C22 C23 1.0(15) . . . . ?
C21 C22 C23 C18 -2.5(15) . . . . ?
C23 C18 C19 C20 1.9(15) . . . . ?
C24 C21 C22 C23 177.6(9) . . . . ?
C25 N1 C33 C28 -2.5(12) . . . . ?
C25 N1 C33 C32 179.1(8) . . . . ?
C25 C26 C27 C28 -0.5(16) . . . . ?
C26 C27 C28 C29 179.2(10) . . . . ?
C26 C27 C28 C33 0.4(15) . . . . ?
C27 C28 C29 C30 -178.4(10) . . . . ?
C27 C28 C33 N1 1.2(13) . . . . ?
C27 C28 C33 C32 179.5(8) . . . . ?
C28 C29 C30 C31 -0.6(17) . . . . ?
C29 C28 C33 N1 -177.7(8) . . . . ?
C29 C28 C33 C32 0.6(13) . . . . ?
C29 C30 C31 C32 -0.4(17) . . . . ?
C30 C31 C32 C33 1.5(15) . . . . ?
C31 C32 C33 N1 176.8(8) . . . . ?
C31 C32 C33 C28 -1.6(13) . . . . ?
C33 N1 C25 C26 2.4(13) . . . . ?
C33 C28 C29 C30 0.4(15) . . . . ?
Li1 O1 C1 O2 -10(2) . . . . ?
Li1 O1 C1 C2 170.1(13) . . . . ?
Li1 O3 C9 O4 -22.7(17) . . . . ?
Li1 O3 C9 C10 157.6(10) . . . . ?
Li1 O5 C17 O6 34.6(15) 3_676 . . . ?
Li1 O5 C17 O6 169.0(10) . . . . ?
Li1 O5 C17 C18 -148.2(9) 3_676 . . . ?
Li1 O5 C17 C18 -13.8(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.619(5)
2 0.381(5)

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2340657'
loop_
_audit_author_name
_audit_author_address
'Maksim shmelev'
;kurnakov institute of general and inorganic chemistry
Russia
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_audit_creation_date             2021-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H38 Co2 Li2 N8 O12'
_chemical_formula_sum            'C66 H38 Co2 Li2 N8 O12'
_chemical_formula_weight         1266.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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                   10.648(10)
_cell_length_b                   10.726(11)
_cell_length_c                   13.592(15)
_cell_angle_alpha                72.09(2)
_cell_angle_beta                 77.39(2)
_cell_angle_gamma                73.39(3)
_cell_volume                     1401(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4878
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.3051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0996 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.8004.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9358
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.591
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8255
_reflns_number_total             9358
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.160
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         9358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0877
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+18.7585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2404
_refine_ls_wR_factor_ref         0.2436
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.600(4)
 0.400(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C30)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15),
 C19(H19), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_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
Co1 Co 0.38396(11) 0.74479(11) 0.22749(8) 0.0150(3) Uani 1 1 d . . . . .
Li1 Li 0.4603(14) 0.4840(15) 0.4140(10) 0.018(3) Uani 1 1 d . . . . .
N1 N 0.3307(7) 0.9114(7) 0.1079(5) 0.0175(15) Uani 1 1 d . . . . .
N2 N 0.9216(8) -0.0289(9) 0.1507(7) 0.036(2) Uani 1 1 d . . . . .
N3 N 0.5747(8) 0.8080(9) 0.7987(6) 0.035(2) Uani 1 1 d . . . . .
N4 N -0.0949(9) 0.1416(9) 0.5288(7) 0.041(2) Uani 1 1 d . . . . .
O1 O 0.5136(6) 0.6263(6) 0.1496(4) 0.0241(14) Uani 1 1 d . . . . .
O2 O 0.5717(6) 0.4547(6) 0.2876(4) 0.0212(14) Uani 1 1 d . . . . .
O3 O 0.4801(6) 0.8063(6) 0.3060(4) 0.0222(14) Uani 1 1 d . . . . .
O4 O 0.4804(6) 0.6384(6) 0.4531(4) 0.0189(13) Uani 1 1 d . . . . .
O5 O 0.2168(6) 0.6895(6) 0.2745(4) 0.0233(14) Uani 1 1 d . . . . .
O6 O 0.2876(6) 0.4999(6) 0.3943(5) 0.0250(14) Uani 1 1 d . . . . .
C1 C 0.5776(8) 0.5065(9) 0.1916(7) 0.0208(19) Uani 1 1 d . . . . .
C2 C 0.6621(8) 0.4285(9) 0.1172(6) 0.0179(18) Uani 1 1 d . . . . .
C3 C 0.7258(8) 0.2962(9) 0.1535(7) 0.0219(19) Uani 1 1 d . . . . .
H3 H 0.7162 0.2541 0.2264 0.026 Uiso 1 1 calc R U . . .
C4 C 0.8054(8) 0.2222(9) 0.0833(7) 0.0207(19) Uani 1 1 d . . . . .
C5 C 0.8188(9) 0.2846(10) -0.0245(7) 0.026(2) Uani 1 1 d . . . . .
H5 H 0.8721 0.2352 -0.0723 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7547(10) 0.4176(10) -0.0611(8) 0.033(2) Uani 1 1 d . . . . .
H6 H 0.7648 0.4598 -0.1340 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6753(9) 0.4904(9) 0.0081(7) 0.023(2) Uani 1 1 d . . . . .
H7 H 0.6299 0.5813 -0.0176 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8703(9) 0.0816(10) 0.1212(7) 0.027(2) Uani 1 1 d . . . . .
C9 C 0.5072(8) 0.7479(9) 0.3983(6) 0.0189(19) Uani 1 1 d . . . . .
C10 C 0.5792(8) 0.8170(8) 0.4431(6) 0.0152(17) Uani 1 1 d . . . . .
C11 C 0.5562(9) 0.7985(9) 0.5504(6) 0.0217(19) Uani 1 1 d . . . . .
H11 H 0.4945 0.7480 0.5928 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6245(9) 0.8549(8) 0.5956(6) 0.0199(19) Uani 1 1 d . . . . .
C13 C 0.7174(9) 0.9266(9) 0.5343(7) 0.023(2) Uani 1 1 d . . . . .
H13 H 0.7639 0.9648 0.5651 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7404(9) 0.9410(9) 0.4276(7) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.8055 0.9870 0.3852 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6690(8) 0.8888(9) 0.3814(7) 0.0215(19) Uani 1 1 d . . . . .
H15 H 0.6825 0.9029 0.3077 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5987(9) 0.8316(9) 0.7077(7) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.2045(8) 0.5785(8) 0.3395(6) 0.0177(18) Uani 1 1 d . . . . .
C18 C 0.0754(8) 0.5380(9) 0.3496(6) 0.0192(19) Uani 1 1 d . . . . .
C19 C 0.0605(8) 0.4145(9) 0.4088(6) 0.0189(19) Uani 1 1 d . . . . .
H19 H 0.1305 0.3539 0.4446 0.023 Uiso 1 1 calc R U . . .
C20 C -0.0574(9) 0.3750(9) 0.4178(7) 0.022(2) Uani 1 1 d . . . . .
C21 C -0.1602(9) 0.4662(10) 0.3664(7) 0.028(2) Uani 1 1 d . . . . .
H21 H -0.2408 0.4413 0.3720 0.034 Uiso 1 1 calc R U . . .
C22 C -0.1453(9) 0.5917(10) 0.3076(7) 0.031(2) Uani 1 1 d . . . . .
H22 H -0.2162 0.6533 0.2733 0.037 Uiso 1 1 calc R U . . .
C23 C -0.0270(8) 0.6304(9) 0.2974(7) 0.023(2) Uani 1 1 d . . . . .
H23 H -0.0165 0.7171 0.2562 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0769(10) 0.2456(10) 0.4803(8) 0.030(2) Uani 1 1 d . . . . .
C25 C 0.3880(9) 0.9125(9) 0.0103(6) 0.022(2) Uani 1 1 d . . . . .
H25 H 0.4447 0.8311 -0.0025 0.026 Uiso 1 1 calc R U . . .
C26 C 0.3697(10) 1.0254(10) -0.0737(7) 0.029(2) Uani 1 1 d . . . . .
H26 H 0.4126 1.0209 -0.1420 0.035 Uiso 1 1 calc R U . . .
C27 C 0.2878(9) 1.1447(10) -0.0563(7) 0.029(2) Uani 1 1 d . . . . .
H27 H 0.2767 1.2239 -0.1125 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2205(8) 1.1491(9) 0.0450(7) 0.0214(19) Uani 1 1 d . . . . .
C29 C 0.1365(10) 1.2646(10) 0.0688(8) 0.034(2) Uani 1 1 d . . . . .
H29 H 0.1224 1.3463 0.0152 0.040 Uiso 1 1 calc R U . . .
C30 C 0.0736(10) 1.2628(10) 0.1685(8) 0.0310(16) Uani 1 1 d . . . . .
H30 H 0.0167 1.3430 0.1834 0.037 Uiso 1 1 calc R U . . .
C31 C 0.0934(9) 1.1416(10) 0.2493(8) 0.0310(16) Uani 1 1 d . . . . .
H31 H 0.0485 1.1399 0.3181 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1769(8) 1.0274(9) 0.2281(7) 0.0199(18) Uani 1 1 d . . . . .
H32 H 0.1897 0.9461 0.2823 0.024 Uiso 1 1 calc R U . . .
C33 C 0.2444(8) 1.0287(9) 0.1267(7) 0.0191(18) 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
Co1 Li1 3.186(14) . ?
Co1 N1 2.048(7) . ?
Co1 O1 1.957(6) . ?
Co1 O3 1.979(6) . ?
Co1 O5 1.949(6) . ?
Li1 Li1 2.80(3) 2_666 ?
Li1 O2 1.921(15) . ?
Li1 O4 1.966(15) . ?
Li1 O4 1.987(15) 2_666 ?
Li1 O6 1.868(15) . ?
N1 C25 1.332(10) . ?
N1 C33 1.388(11) . ?
N2 C8 1.139(12) . ?
N3 C16 1.168(12) . ?
N4 C24 1.153(12) . ?
O1 C1 1.288(10) . ?
O2 C1 1.245(10) . ?
O3 C9 1.274(10) . ?
O4 Li1 1.987(15) 2_666 ?
O4 C9 1.256(10) . ?
O5 C17 1.268(10) . ?
O6 C17 1.235(10) . ?
C1 C2 1.492(11) . ?
C2 C3 1.372(12) . ?
C2 C7 1.420(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(12) . ?
C4 C5 1.406(12) . ?
C4 C8 1.449(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(12) . ?
C7 H7 0.9500 . ?
C9 C10 1.521(11) . ?
C10 C11 1.385(11) . ?
C10 C15 1.373(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(12) . ?
C12 C13 1.395(12) . ?
C12 C16 1.443(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(12) . ?
C15 H15 0.9500 . ?
C17 C18 1.523(11) . ?
C18 C19 1.355(12) . ?
C18 C23 1.401(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.405(12) . ?
C20 C21 1.395(13) . ?
C20 C24 1.433(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(13) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.385(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.414(13) . ?
C28 C29 1.389(13) . ?
C28 C33 1.421(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.417(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.363(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(12) . ?

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
N1 Co1 Li1 178.7(3) . . ?
O1 Co1 Li1 79.9(3) . . ?
O1 Co1 N1 100.5(3) . . ?
O1 Co1 O3 108.3(3) . . ?
O3 Co1 Li1 77.4(3) . . ?
O3 Co1 N1 103.7(3) . . ?
O5 Co1 Li1 78.5(3) . . ?
O5 Co1 N1 100.1(3) . . ?
O5 Co1 O1 111.9(3) . . ?
O5 Co1 O3 128.0(3) . . ?
Li1 Li1 Co1 118.1(7) 2_666 . ?
O2 Li1 Co1 71.4(4) . . ?
O2 Li1 Li1 126.6(9) . 2_666 ?
O2 Li1 O4 116.4(8) . 2_666 ?
O2 Li1 O4 113.5(7) . . ?
O4 Li1 Co1 72.8(4) . . ?
O4 Li1 Co1 162.7(7) 2_666 . ?
O4 Li1 Li1 44.7(4) 2_666 2_666 ?
O4 Li1 Li1 45.3(4) . 2_666 ?
O4 Li1 O4 90.0(6) . 2_666 ?
O6 Li1 Co1 72.0(5) . . ?
O6 Li1 Li1 127.2(9) . 2_666 ?
O6 Li1 O2 106.1(7) . . ?
O6 Li1 O4 113.2(8) . . ?
O6 Li1 O4 117.4(7) . 2_666 ?
C25 N1 Co1 119.8(6) . . ?
C25 N1 C33 118.5(7) . . ?
C33 N1 Co1 121.6(5) . . ?
C1 O1 Co1 124.4(5) . . ?
C1 O2 Li1 138.6(7) . . ?
C9 O3 Co1 126.2(6) . . ?
Li1 O4 Li1 90.0(6) . 2_666 ?
C9 O4 Li1 131.3(7) . . ?
C9 O4 Li1 131.1(7) . 2_666 ?
C17 O5 Co1 123.8(6) . . ?
C17 O6 Li1 138.5(7) . . ?
O1 C1 C2 115.6(8) . . ?
O2 C1 O1 124.3(8) . . ?
O2 C1 C2 120.0(8) . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 C7 119.6(8) . . ?
C7 C2 C1 120.0(8) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(8) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C8 120.5(8) . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 C8 119.9(8) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(8) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(9) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(9) . . ?
C6 C7 H7 120.0 . . ?
N2 C8 C4 179.8(13) . . ?
O3 C9 C10 116.5(7) . . ?
O4 C9 O3 124.9(8) . . ?
O4 C9 C10 118.7(7) . . ?
C11 C10 C9 117.3(8) . . ?
C15 C10 C9 121.9(7) . . ?
C15 C10 C11 120.8(8) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(8) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C16 117.4(8) . . ?
C13 C12 C11 120.7(8) . . ?
C13 C12 C16 121.8(8) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.7(8) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(8) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 119.6(8) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N3 C16 C12 176.7(10) . . ?
O5 C17 C18 116.6(8) . . ?
O6 C17 O5 126.2(8) . . ?
O6 C17 C18 117.2(8) . . ?
C19 C18 C17 120.1(8) . . ?
C19 C18 C23 120.9(8) . . ?
C23 C18 C17 119.0(8) . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(8) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C24 122.2(9) . . ?
C21 C20 C19 118.8(9) . . ?
C21 C20 C24 118.9(8) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(9) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(9) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 118.3(9) . . ?
C18 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
N4 C24 C20 178.1(11) . . ?
N1 C25 H25 118.1 . . ?
N1 C25 C26 123.7(9) . . ?
C26 C25 H25 118.1 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.9(9) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(8) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C33 117.5(8) . . ?
C29 C28 C27 123.7(9) . . ?
C29 C28 C33 118.8(8) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(9) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(9) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(9) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(8) . . ?
C33 C32 H32 119.7 . . ?
N1 C33 C28 121.3(8) . . ?
N1 C33 C32 119.3(7) . . ?
C32 C33 C28 119.4(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 Li1 O6 C17 -3.4(10) . . . . ?
Co1 N1 C25 C26 -172.4(7) . . . . ?
Co1 N1 C33 C28 172.1(6) . . . . ?
Co1 N1 C33 C32 -9.4(10) . . . . ?
Co1 O1 C1 O2 -5.2(12) . . . . ?
Co1 O1 C1 C2 174.4(5) . . . . ?
Co1 O3 C9 O4 2.5(12) . . . . ?
Co1 O3 C9 C10 -178.5(5) . . . . ?
Co1 O5 C17 O6 12.1(11) . . . . ?
Co1 O5 C17 C18 -167.1(5) . . . . ?
Li1 Li1 O6 C17 108.6(13) 2_666 . . . ?
Li1 O2 C1 O1 16.6(16) . . . . ?
Li1 O2 C1 C2 -163.0(9) . . . . ?
Li1 O4 C9 O3 28.0(14) . . . . ?
Li1 O4 C9 O3 168.0(8) 2_666 . . . ?
Li1 O4 C9 C10 -151.0(8) . . . . ?
Li1 O4 C9 C10 -11.1(13) 2_666 . . . ?
Li1 O6 C17 O5 -3.3(16) . . . . ?
Li1 O6 C17 C18 175.9(9) . . . . ?
N1 C25 C26 C27 0.2(14) . . . . ?
O1 C1 C2 C3 -174.6(8) . . . . ?
O1 C1 C2 C7 4.3(12) . . . . ?
O2 Li1 O6 C17 -67.1(13) . . . . ?
O2 C1 C2 C3 4.9(13) . . . . ?
O2 C1 C2 C7 -176.1(8) . . . . ?
O3 C9 C10 C11 150.2(8) . . . . ?
O3 C9 C10 C15 -33.3(12) . . . . ?
O4 Li1 O6 C17 160.9(9) 2_666 . . . ?
O4 Li1 O6 C17 58.1(13) . . . . ?
O4 C9 C10 C11 -30.7(12) . . . . ?
O4 C9 C10 C15 145.8(8) . . . . ?
O5 C17 C18 C19 172.8(7) . . . . ?
O5 C17 C18 C23 -7.5(11) . . . . ?
O6 C17 C18 C19 -6.4(11) . . . . ?
O6 C17 C18 C23 173.3(8) . . . . ?
C1 C2 C3 C4 179.8(8) . . . . ?
C1 C2 C7 C6 179.7(8) . . . . ?
C2 C3 C4 C5 -0.2(13) . . . . ?
C2 C3 C4 C8 -178.6(8) . . . . ?
C3 C2 C7 C6 -1.4(13) . . . . ?
C3 C4 C5 C6 0.2(14) . . . . ?
C4 C5 C6 C7 -0.7(14) . . . . ?
C5 C6 C7 C2 1.3(14) . . . . ?
C7 C2 C3 C4 0.9(13) . . . . ?
C8 C4 C5 C6 178.5(9) . . . . ?
C9 C10 C11 C12 177.2(7) . . . . ?
C9 C10 C15 C14 -174.8(8) . . . . ?
C10 C11 C12 C13 -1.5(13) . . . . ?
C10 C11 C12 C16 -179.2(8) . . . . ?
C11 C10 C15 C14 1.6(13) . . . . ?
C11 C12 C13 C14 0.1(13) . . . . ?
C12 C13 C14 C15 2.1(13) . . . . ?
C13 C14 C15 C10 -3.0(13) . . . . ?
C15 C10 C11 C12 0.6(13) . . . . ?
C16 C12 C13 C14 177.7(8) . . . . ?
C17 C18 C19 C20 -179.2(7) . . . . ?
C17 C18 C23 C22 -179.9(8) . . . . ?
C18 C19 C20 C21 -1.2(12) . . . . ?
C18 C19 C20 C24 -179.6(8) . . . . ?
C19 C18 C23 C22 -0.2(12) . . . . ?
C19 C20 C21 C22 0.4(13) . . . . ?
C20 C21 C22 C23 0.5(14) . . . . ?
C21 C22 C23 C18 -0.6(13) . . . . ?
C23 C18 C19 C20 1.1(12) . . . . ?
C24 C20 C21 C22 178.8(8) . . . . ?
C25 N1 C33 C28 -2.3(12) . . . . ?
C25 N1 C33 C32 176.2(8) . . . . ?
C25 C26 C27 C28 -2.3(13) . . . . ?
C26 C27 C28 C29 -179.9(9) . . . . ?
C26 C27 C28 C33 2.1(12) . . . . ?
C27 C28 C29 C30 179.8(9) . . . . ?
C27 C28 C33 N1 0.2(12) . . . . ?
C27 C28 C33 C32 -178.3(8) . . . . ?
C28 C29 C30 C31 -0.2(15) . . . . ?
C29 C28 C33 N1 -177.9(8) . . . . ?
C29 C28 C33 C32 3.6(12) . . . . ?
C29 C30 C31 C32 1.2(14) . . . . ?
C30 C31 C32 C33 0.3(13) . . . . ?
C31 C32 C33 N1 178.8(8) . . . . ?
C31 C32 C33 C28 -2.7(13) . . . . ?
C33 N1 C25 C26 2.1(13) . . . . ?
C33 C28 C29 C30 -2.2(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.600(4)
2 0.400(4)

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2340655'
loop_
_audit_author_name
_audit_author_address
'Maksim shmelev'
;kurnakov institute of general and inorganic chemistry
Russia
;
_audit_update_record             
;
2025-12-22 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_audit_creation_date             2025-12-22
_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         'C50 H34 Co2 Li2 N4 O18'
_chemical_formula_sum            'C50 H34 Co2 Li2 N4 O18'
_chemical_formula_weight         1110.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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                   9.6334(4)
_cell_length_b                   9.7861(4)
_cell_length_c                   13.6111(5)
_cell_angle_alpha                99.974(2)
_cell_angle_beta                 103.929(2)
_cell_angle_gamma                90.221(2)
_cell_volume                     1225.22(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6528
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      35.82
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15934
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         1.567
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3813
_reflns_number_total             5015
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5015
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+0.2418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-C2B = O2-C4B
 1.3 with sigma of 0.02
 C4A-C3A \\sim C3A-C2A
 with sigma of 0.02
 O2-C2B \\sim O2-C4B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3B) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C4A) \\sim Ueq,
Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.03
Uanis(C2B) = Uanis(C2A)
Uanis(C5B) = Uanis(C5A)
Uanis(C4A) = Uanis(C4B)
Uanis(O3) = Uanis(C3B)
Uanis(O2) = Uanis(C3A)
4. Others
 Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(O2)=Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4B)=1-
 FVAR(1)
 Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(O3)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C19(H19), C16(H16), C3B(H3B), C25(H25), C17(H17), C18(H18),
 C23(H23), C24(H24), C13(H13), C8(H8), C9(H9), C10(H10), C5B(H5B), C15(H15),
 C14(H14), C4B(H4B), C3A(H3A), C5A(H5A), C4A(H4A)
;
_atom_sites_solution_hydrogens   geom
_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
Co1 Co 0.27538(3) 0.38603(3) 0.20213(2) 0.03764(12) Uani 1 1 d . . . . .
O5 O 0.19488(19) 0.58543(19) 0.24768(13) 0.0493(4) Uani 1 1 d . . . . .
O10 O 0.42158(19) 0.2470(2) 0.17387(13) 0.0512(5) Uani 1 1 d . . . . .
O7 O 0.63059(18) 0.56858(19) 0.53187(13) 0.0486(4) Uani 1 1 d . . . . .
O4 O 0.42741(19) 0.56792(19) 0.29575(13) 0.0481(4) Uani 1 1 d . U . . .
O1 O 0.5853(2) 0.3019(2) 0.32444(14) 0.0557(5) Uani 1 1 d . . . . .
O8 O 0.77592(19) 0.68035(18) 0.67676(12) 0.0475(4) Uani 1 1 d . . . . .
N1 N 0.0935(2) 0.2756(2) 0.10078(15) 0.0424(5) Uani 1 1 d . . . . .
N2 N 0.2674(2) 0.4558(2) 0.06021(15) 0.0425(5) Uani 1 1 d . . . . .
O9 O 0.9808(2) 0.7154(3) 0.57909(17) 0.0814(7) Uani 1 1 d . . . . .
O6 O 0.2099(3) 0.8593(2) 0.32100(17) 0.0760(7) Uani 1 1 d . . . . .
C21 C 0.0624(3) 0.2975(3) 0.00257(18) 0.0425(6) Uani 1 1 d . . . . .
C6 C 0.3181(3) 0.6400(3) 0.28957(18) 0.0427(6) Uani 1 1 d . . . . .
C20 C 0.1580(3) 0.4015(3) -0.01887(18) 0.0413(6) Uani 1 1 d . . . . .
C11 C 0.7452(3) 0.6336(2) 0.58167(18) 0.0387(5) Uani 1 1 d . . . . .
C1 C 0.5319(3) 0.2254(3) 0.2408(2) 0.0429(6) Uani 1 1 d . . . . .
C22 C -0.0522(3) 0.2281(3) -0.0705(2) 0.0564(8) Uani 1 1 d . . . . .
H22 H -0.0716 0.2438 -0.1378 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8507(3) 0.6583(3) 0.5251(2) 0.0495(7) Uani 1 1 d . . . . .
C19 C 0.1361(3) 0.4446(3) -0.1139(2) 0.0541(7) Uani 1 1 d . . . . .
H19 H 0.0592 0.4070 -0.1678 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3554(3) 0.5528(3) 0.0459(2) 0.0535(7) Uani 1 1 d . . . . .
H16 H 0.4304 0.5915 0.1009 0.064 Uiso 1 1 calc R U . . .
C3B C 0.552(2) 0.0149(15) 0.1147(11) 0.0649(18) Uani 0.495(8) 1 d . U P A 2
H3B H 0.4882 0.0402 0.0584 0.078 Uiso 0.495(8) 1 calc R U P A 2
C2B C 0.592(2) 0.089(3) 0.2183(19) 0.044(2) Uani 0.495(8) 1 d D U P A 2
C25 C 0.0084(3) 0.1872(3) 0.1268(2) 0.0541(7) Uani 1 1 d . . . . .
H25 H 0.0286 0.1730 0.1945 0.065 Uiso 1 1 calc R U . . .
O2 O 0.7161(12) 0.0423(9) 0.2689(7) 0.0665(17) Uani 0.495(8) 1 d D U P A 2
C7 C 0.3358(3) 0.7887(3) 0.3276(2) 0.0520(7) Uani 1 1 d . . . . .
C17 C 0.3403(3) 0.5980(3) -0.0463(2) 0.0626(8) Uani 1 1 d . . . . .
H17 H 0.4044 0.6646 -0.0535 0.075 Uiso 1 1 calc R U . . .
C18 C 0.2290(4) 0.5428(4) -0.1270(2) 0.0636(8) Uani 1 1 d . . . . .
H18 H 0.2164 0.5714 -0.1901 0.076 Uiso 1 1 calc R U . . .
C23 C -0.1374(3) 0.1358(3) -0.0433(3) 0.0665(9) Uani 1 1 d . . . . .
H23 H -0.2139 0.0871 -0.0922 0.080 Uiso 1 1 calc R U . . .
C24 C -0.1081(3) 0.1163(3) 0.0569(3) 0.0643(8) Uani 1 1 d . . . . .
H24 H -0.1660 0.0562 0.0774 0.077 Uiso 1 1 calc R U . . .
C13 C 0.8487(4) 0.6289(4) 0.4260(2) 0.0792(11) Uani 1 1 d . . . . .
H13 H 0.7721 0.5882 0.3731 0.095 Uiso 1 1 calc R U . . .
C8 C 0.4485(4) 0.8761(4) 0.3616(3) 0.0819(11) Uani 1 1 d . . . . .
H8 H 0.5442 0.8540 0.3731 0.098 Uiso 1 1 calc R U . . .
C9 C 0.3939(6) 1.0121(4) 0.3774(3) 0.0990(14) Uani 1 1 d . . . . .
H9 H 0.4476 1.0957 0.4004 0.119 Uiso 1 1 calc R U . . .
C10 C 0.2521(6) 0.9960(4) 0.3529(3) 0.0949(14) Uani 1 1 d . . . . .
H10 H 0.1901 1.0682 0.3570 0.114 Uiso 1 1 calc R U . . .
C5B C 0.6315(10) -0.1061(10) 0.1185(8) 0.0642(16) Uani 0.495(8) 1 d . U P A 2
H5B H 0.6174 -0.1850 0.0675 0.077 Uiso 0.495(8) 1 calc R U P A 2
C15 C 1.0603(4) 0.7214(5) 0.5089(3) 0.0996(14) Uani 1 1 d . . . . .
H15 H 1.1545 0.7563 0.5248 0.120 Uiso 1 1 calc R U . . .
C14 C 0.9836(4) 0.6704(5) 0.4154(3) 0.1018(15) Uani 1 1 d . . . . .
H14 H 1.0129 0.6633 0.3545 0.122 Uiso 1 1 calc R U . . .
C4B C 0.7276(13) -0.0883(11) 0.2052(9) 0.0753(19) Uani 0.495(8) 1 d D U P A 2
H4B H 0.7956 -0.1524 0.2238 0.090 Uiso 0.495(8) 1 calc R U P A 2
Li1 Li 0.5251(4) 0.4641(4) 0.4012(3) 0.0442(10) Uani 1 1 d . . . . .
C3A C 0.7187(19) 0.0696(15) 0.2916(12) 0.0665(17) Uani 0.505(8) 1 d D U P A 1
H3A H 0.7577 0.1241 0.3556 0.080 Uiso 0.505(8) 1 calc R U P A 1
C2A C 0.608(2) 0.098(3) 0.2109(18) 0.044(2) Uani 0.505(8) 1 d D U P A 1
O3 O 0.5540(12) -0.0122(9) 0.1378(6) 0.0649(18) Uani 0.505(8) 1 d . U P A 1
C5A C 0.6623(11) -0.1176(10) 0.1626(8) 0.0642(16) Uani 0.505(8) 1 d . U P A 1
H5A H 0.6634 -0.2054 0.1236 0.077 Uiso 0.505(8) 1 calc R U P A 1
C4A C 0.7558(11) -0.0658(10) 0.2489(8) 0.0753(19) Uani 0.505(8) 1 d D U P A 1
H4A H 0.8357 -0.1111 0.2784 0.090 Uiso 0.505(8) 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 O5 2.1488(18) . ?
Co1 O10 2.0194(17) . ?
Co1 O4 2.2876(18) . ?
Co1 O8 2.0357(17) 2_666 ?
Co1 N1 2.108(2) . ?
Co1 N2 2.142(2) . ?
O5 C6 1.258(3) . ?
O10 C1 1.267(3) . ?
O7 C11 1.252(3) . ?
O7 Li1 1.932(4) . ?
O7 Li1 1.984(5) 2_666 ?
O4 C6 1.264(3) . ?
O4 Li1 1.960(5) . ?
O1 C1 1.242(3) . ?
O1 Li1 1.915(4) . ?
O8 Co1 2.0357(17) 2_666 ?
O8 C11 1.258(3) . ?
N1 C21 1.353(3) . ?
N1 C25 1.337(3) . ?
N2 C20 1.343(3) . ?
N2 C16 1.340(4) . ?
O9 C12 1.353(3) . ?
O9 C15 1.369(4) . ?
O6 C7 1.390(4) . ?
O6 C10 1.361(4) . ?
C21 C20 1.481(4) . ?
C21 C22 1.378(4) . ?
C6 C7 1.452(4) . ?
C20 C19 1.397(3) . ?
C11 C12 1.458(4) . ?
C1 C2B 1.47(3) . ?
C1 C2A 1.49(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(4) . ?
C12 C13 1.324(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.374(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(4) . ?
C3B H3B 0.9300 . ?
C3B C2B 1.43(3) . ?
C3B C5B 1.416(19) . ?
C2B O2 1.348(13) . ?
C25 H25 0.9300 . ?
C25 C24 1.377(4) . ?
O2 C4B 1.436(10) . ?
C7 C8 1.318(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.368(4) . ?
C18 H18 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.372(4) . ?
C24 H24 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.408(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.433(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.328(6) . ?
C10 H10 0.9300 . ?
C5B H5B 0.9300 . ?
C5B C4B 1.296(12) . ?
C15 H15 0.9300 . ?
C15 C14 1.318(5) . ?
C14 H14 0.9300 . ?
C4B H4B 0.9300 . ?
Li1 O7 1.984(5) 2_666 ?
Li1 Li1 2.818(8) 2_666 ?
C3A H3A 0.9300 . ?
C3A C2A 1.403(16) . ?
C3A C4A 1.435(14) . ?
C2A O3 1.34(3) . ?
O3 C5A 1.492(14) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.315(12) . ?
C4A H4A 0.9300 . ?

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
O5 Co1 O4 59.17(7) . . ?
O10 Co1 O5 157.42(8) . . ?
O10 Co1 O4 99.08(7) . . ?
O10 Co1 O8 99.86(8) . 2_666 ?
O10 Co1 N1 97.56(8) . . ?
O10 Co1 N2 90.80(7) . . ?
O8 Co1 O5 89.56(7) 2_666 . ?
O8 Co1 O4 96.99(7) 2_666 . ?
O8 Co1 N1 90.38(8) 2_666 . ?
O8 Co1 N2 164.40(8) 2_666 . ?
N1 Co1 O5 102.89(7) . . ?
N1 Co1 O4 160.34(7) . . ?
N1 Co1 N2 76.86(8) . . ?
N2 Co1 O5 84.68(7) . . ?
N2 Co1 O4 92.49(7) . . ?
C6 O5 Co1 93.13(15) . . ?
C1 O10 Co1 124.01(16) . . ?
C11 O7 Li1 146.5(2) . . ?
C11 O7 Li1 121.45(19) . 2_666 ?
Li1 O7 Li1 92.00(18) . 2_666 ?
C6 O4 Co1 86.68(15) . . ?
C6 O4 Li1 131.6(2) . . ?
Li1 O4 Co1 94.92(14) . . ?
C1 O1 Li1 134.3(2) . . ?
C11 O8 Co1 132.91(16) . 2_666 ?
C21 N1 Co1 116.57(17) . . ?
C25 N1 Co1 124.84(18) . . ?
C25 N1 C21 118.6(2) . . ?
C20 N2 Co1 115.51(17) . . ?
C16 N2 Co1 126.06(18) . . ?
C16 N2 C20 118.3(2) . . ?
C12 O9 C15 106.5(3) . . ?
C10 O6 C7 105.4(3) . . ?
N1 C21 C20 115.2(2) . . ?
N1 C21 C22 121.3(3) . . ?
C22 C21 C20 123.5(2) . . ?
O5 C6 O4 120.8(2) . . ?
O5 C6 C7 119.7(2) . . ?
O4 C6 C7 119.4(3) . . ?
N2 C20 C21 115.7(2) . . ?
N2 C20 C19 121.1(3) . . ?
C19 C20 C21 123.2(2) . . ?
O7 C11 O8 125.1(2) . . ?
O7 C11 C12 117.6(2) . . ?
O8 C11 C12 117.4(2) . . ?
O10 C1 C2B 114.7(8) . . ?
O10 C1 C2A 115.0(8) . . ?
O1 C1 O10 126.8(2) . . ?
O1 C1 C2B 118.3(8) . . ?
O1 C1 C2A 118.1(8) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
O9 C12 C11 118.3(2) . . ?
C13 C12 O9 109.5(3) . . ?
C13 C12 C11 132.1(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 H19 120.3 . . ?
N2 C16 H16 118.4 . . ?
N2 C16 C17 123.2(3) . . ?
C17 C16 H16 118.4 . . ?
C2B C3B H3B 128.3 . . ?
C5B C3B H3B 128.3 . . ?
C5B C3B C2B 103.3(13) . . ?
C3B C2B C1 117.5(14) . . ?
O2 C2B C1 128(2) . . ?
O2 C2B C3B 110.1(19) . . ?
N1 C25 H25 118.8 . . ?
N1 C25 C24 122.3(3) . . ?
C24 C25 H25 118.8 . . ?
C2B O2 C4B 103.0(14) . . ?
O6 C7 C6 115.6(3) . . ?
C8 C7 O6 110.8(3) . . ?
C8 C7 C6 133.4(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.1(3) . . ?
C24 C23 H23 120.5 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C12 C13 H13 126.2 . . ?
C12 C13 C14 107.5(3) . . ?
C14 C13 H13 126.2 . . ?
C7 C8 H8 126.9 . . ?
C7 C8 C9 106.2(4) . . ?
C9 C8 H8 126.9 . . ?
C8 C9 H9 126.5 . . ?
C10 C9 C8 107.0(3) . . ?
C10 C9 H9 126.5 . . ?
O6 C10 H10 124.7 . . ?
C9 C10 O6 110.7(4) . . ?
C9 C10 H10 124.7 . . ?
C3B C5B H5B 125.8 . . ?
C4B C5B C3B 108.4(9) . . ?
C4B C5B H5B 125.8 . . ?
O9 C15 H15 125.0 . . ?
C14 C15 O9 110.0(3) . . ?
C14 C15 H15 125.0 . . ?
C13 C14 H14 126.7 . . ?
C15 C14 C13 106.5(3) . . ?
C15 C14 H14 126.7 . . ?
O2 C4B H4B 124.1 . . ?
C5B C4B O2 111.8(9) . . ?
C5B C4B H4B 124.1 . . ?
O7 Li1 O7 88.00(18) . 2_666 ?
O7 Li1 O4 117.9(2) . . ?
O7 Li1 Li1 43.27(13) 2_666 2_666 ?
O7 Li1 Li1 44.73(12) . 2_666 ?
O4 Li1 O7 101.4(2) . 2_666 ?
O4 Li1 Li1 117.4(3) . 2_666 ?
O1 Li1 O7 115.5(2) . 2_666 ?
O1 Li1 O7 126.6(2) . . ?
O1 Li1 O4 104.1(2) . . ?
O1 Li1 Li1 135.4(3) . 2_666 ?
C2A C3A H3A 129.4 . . ?
C2A C3A C4A 101.3(15) . . ?
C4A C3A H3A 129.4 . . ?
C3A C2A C1 112.8(19) . . ?
O3 C2A C1 127.1(13) . . ?
O3 C2A C3A 115.1(18) . . ?
C2A O3 C5A 101.9(10) . . ?
O3 C5A H5A 125.7 . . ?
C4A C5A O3 108.7(8) . . ?
C4A C5A H5A 125.7 . . ?
C3A C4A H4A 124.4 . . ?
C5A C4A C3A 111.2(9) . . ?
C5A C4A H4A 124.4 . . ?

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 O5 C6 O4 -4.5(2) . . . . ?
Co1 O5 C6 C7 173.0(2) . . . . ?
Co1 O10 C1 O1 -16.7(4) . . . . ?
Co1 O10 C1 C2B 157.4(12) . . . . ?
Co1 O10 C1 C2A 166.8(12) . . . . ?
Co1 O4 C6 O5 4.2(2) . . . . ?
Co1 O4 C6 C7 -173.3(2) . . . . ?
Co1 O8 C11 O7 32.0(4) 2_666 . . . ?
Co1 O8 C11 C12 -148.6(2) 2_666 . . . ?
Co1 N1 C21 C20 -2.5(3) . . . . ?
Co1 N1 C21 C22 178.49(19) . . . . ?
Co1 N1 C25 C24 -179.1(2) . . . . ?
Co1 N2 C20 C21 -2.3(3) . . . . ?
Co1 N2 C20 C19 176.26(18) . . . . ?
Co1 N2 C16 C17 -176.7(2) . . . . ?
O5 C6 C7 O6 4.5(4) . . . . ?
O5 C6 C7 C8 -169.7(3) . . . . ?
O10 C1 C2B C3B 18(2) . . . . ?
O10 C1 C2B O2 173(2) . . . . ?
O10 C1 C2A C3A -173.0(14) . . . . ?
O10 C1 C2A O3 -19(3) . . . . ?
O7 C11 C12 O9 -173.2(2) . . . . ?
O7 C11 C12 C13 2.8(5) . . . . ?
O4 C6 C7 O6 -177.9(2) . . . . ?
O4 C6 C7 C8 7.9(5) . . . . ?
O1 C1 C2B C3B -166.9(14) . . . . ?
O1 C1 C2B O2 -13(3) . . . . ?
O1 C1 C2A C3A 10(2) . . . . ?
O1 C1 C2A O3 163.7(17) . . . . ?
O8 C11 C12 O9 7.3(4) . . . . ?
O8 C11 C12 C13 -176.6(4) . . . . ?
N1 C21 C20 N2 3.2(3) . . . . ?
N1 C21 C20 C19 -175.4(2) . . . . ?
N1 C21 C22 C23 0.5(4) . . . . ?
N1 C25 C24 C23 0.7(5) . . . . ?
N2 C20 C19 C18 0.8(4) . . . . ?
N2 C16 C17 C18 0.9(5) . . . . ?
O9 C12 C13 C14 -0.6(5) . . . . ?
O9 C15 C14 C13 -0.4(6) . . . . ?
O6 C7 C8 C9 -0.6(4) . . . . ?
C21 N1 C25 C24 1.1(4) . . . . ?
C21 C20 C19 C18 179.3(2) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C6 C7 C8 C9 173.9(3) . . . . ?
C20 N2 C16 C17 -1.0(4) . . . . ?
C20 C21 C22 C23 -178.4(3) . . . . ?
C20 C19 C18 C17 -0.9(4) . . . . ?
C11 C12 C13 C14 -177.0(3) . . . . ?
C1 C2B O2 C4B -173(2) . . . . ?
C1 C2A O3 C5A -166(2) . . . . ?
C22 C21 C20 N2 -177.8(2) . . . . ?
C22 C21 C20 C19 3.7(4) . . . . ?
C22 C23 C24 C25 -1.8(5) . . . . ?
C12 O9 C15 C14 0.0(5) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C16 N2 C20 C21 -178.5(2) . . . . ?
C16 N2 C20 C19 0.1(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C3B C2B O2 C4B -17(2) . . . . ?
C3B C5B C4B O2 2.9(14) . . . . ?
C2B C3B C5B C4B -12.8(18) . . . . ?
C2B O2 C4B C5B 8.8(18) . . . . ?
C25 N1 C21 C20 177.4(2) . . . . ?
C25 N1 C21 C22 -1.7(4) . . . . ?
C7 O6 C10 C9 0.4(4) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C9 C10 O6 -0.8(5) . . . . ?
C10 O6 C7 C6 -175.4(3) . . . . ?
C10 O6 C7 C8 0.1(4) . . . . ?
C5B C3B C2B C1 177.5(16) . . . . ?
C5B C3B C2B O2 19(2) . . . . ?
C15 O9 C12 C11 177.3(3) . . . . ?
C15 O9 C12 C13 0.4(4) . . . . ?
Li1 O7 C11 O8 2.2(4) 2_666 . . . ?
Li1 O7 C11 O8 -173.2(3) . . . . ?
Li1 O7 C11 C12 7.4(5) . . . . ?
Li1 O7 C11 C12 -177.2(2) 2_666 . . . ?
Li1 O4 C6 O5 -89.4(3) . . . . ?
Li1 O4 C6 C7 93.0(3) . . . . ?
Li1 O1 C1 O10 9.5(5) . . . . ?
Li1 O1 C1 C2B -164.4(12) . . . . ?
Li1 O1 C1 C2A -174.1(12) . . . . ?
C3A C2A O3 C5A -13(2) . . . . ?
C2A C3A C4A C5A -9.6(19) . . . . ?
C2A O3 C5A C4A 5.7(15) . . . . ?
O3 C5A C4A C3A 2.7(14) . . . . ?
C4A C3A C2A C1 171.0(16) . . . . ?
C4A C3A C2A O3 14(2) . . . . ?

_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_10
_database_code_depnum_ccdc_archive 'CCDC 2340656'
loop_
_audit_author_name
_audit_author_address
'Maksim shmelev'
;kurnakov institute of general and inorganic chemistry
Russia
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2026-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H142 Co2 Li2 N4 O12'
_chemical_formula_sum            'C110 H142 Co2 Li2 N4 O12'
_chemical_formula_weight         1844.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0397(7)
_cell_length_b                   24.4053(14)
_cell_length_c                   15.7920(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.050(2)
_cell_angle_gamma                90
_cell_volume                     5541.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2893
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0872 before and 0.0746 after correction.
The Ratio of minimum to maximum transmission is 0.8948.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1386
_diffrn_reflns_av_unetI/netI     0.1224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44505
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5672
_reflns_number_total             9435
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         9435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1075P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(1)
 Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C11B)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C10B)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C16(H16), C33(H33), C31(H31), C35(H35), C18(H18), C5(H5), C7(H7),
 C46(H46), C20(H20), C50(H50), C47(H47), C44(H44), C53(H53), C52(H52), C51(H51),
  C45(H45)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C), C13(H13A,H13B,
 H13C), C22(H22A,H22B,H22C), C43(H43A,H43B,H43C), C42(H42A,H42B,H42C), C10(H10A,
 H10B,H10C), C9(H9A,H9B,H9C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C39(H39A,H39B,
 H39C), C11A(H11A,H11B,H11C), C10A(H10D,H10E,H10F), C9A(H9AA,H9AB,H9AC),
 C9B(H9BA,H9BB,H9BC), C11B(H11D,H11E,H11F), C10B(H10G,H10H,H10I)
;
_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 0.23228(4) 0.54039(3) 0.47012(4) 0.0208(2) Uani 1 1 d . . . . .
O3 O 0.2759(2) 0.51982(13) 0.3647(2) 0.0232(8) Uani 1 1 d . . . . .
O4 O 0.42839(19) 0.50319(13) 0.41792(19) 0.0217(8) Uani 1 1 d . . . . .
O2 O 0.3441(2) 0.49287(13) 0.5708(2) 0.0229(8) Uani 1 1 d . . . . .
O1 O 0.2108(2) 0.45548(14) 0.4975(2) 0.0253(8) Uani 1 1 d . . . . .
O5 O 0.2842(2) 0.61672(14) 0.4915(2) 0.0283(8) Uani 1 1 d . . . . .
O6 O 0.4341(2) 0.59969(15) 0.5623(2) 0.0304(8) Uani 1 1 d . . . . .
N1 N 0.0935(3) 0.55058(16) 0.3900(2) 0.0225(9) Uani 1 1 d . . . . .
N2 N 0.1581(3) 0.56357(17) 0.5606(2) 0.0232(9) Uani 1 1 d . . . . .
C14 C 0.3541(3) 0.5063(2) 0.3562(3) 0.0227(11) Uani 1 1 d . . . . .
C3 C 0.2631(3) 0.3519(2) 0.5719(3) 0.0244(11) Uani 1 1 d . . . . .
H3 H 0.2024 0.3571 0.5364 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2917(3) 0.3005(2) 0.6060(3) 0.0291(12) Uani 1 1 d . . . . .
C16 C 0.2796(3) 0.5078(2) 0.1909(3) 0.0278(12) Uani 1 1 d . . . . .
H16 H 0.2261 0.5216 0.2013 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3906(3) 0.7916(2) 0.6481(3) 0.0306(12) Uani 1 1 d . . . . .
H33 H 0.3959 0.8264 0.6731 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4692(3) 0.7586(2) 0.6646(3) 0.0271(12) Uani 1 1 d . . . . .
C48 C 0.0285(3) 0.56039(19) 0.4321(3) 0.0191(10) Uani 1 1 d . . . . .
C17 C 0.2809(3) 0.5005(2) 0.1048(3) 0.0287(12) Uani 1 1 d . . . . .
C6 C 0.4467(3) 0.3381(2) 0.6791(3) 0.0277(12) Uani 1 1 d . . . . .
C31 C 0.2975(3) 0.7219(2) 0.5595(3) 0.0261(12) Uani 1 1 d . . . . .
H31 H 0.2402 0.7094 0.5241 0.031 Uiso 1 1 calc R U . . .
C35 C 0.4606(3) 0.7067(2) 0.6281(3) 0.0245(11) Uani 1 1 d . . . . .
H35 H 0.5126 0.6842 0.6385 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3747(3) 0.6878(2) 0.5757(3) 0.0241(11) Uani 1 1 d . . . . .
C49 C 0.0662(3) 0.5701(2) 0.5285(3) 0.0229(11) Uani 1 1 d . . . . .
C29 C 0.3650(3) 0.6306(2) 0.5401(3) 0.0266(12) Uani 1 1 d . . . . .
C15 C 0.3566(3) 0.4951(2) 0.2634(3) 0.0268(12) Uani 1 1 d . . . . .
C18 C 0.3626(3) 0.4779(2) 0.0915(3) 0.0315(13) Uani 1 1 d . . . . .
H18 H 0.3650 0.4720 0.0341 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3831(3) 0.2944(2) 0.6594(3) 0.0301(12) Uani 1 1 d . . . . .
H5 H 0.4027 0.2600 0.6829 0.036 Uiso 1 1 calc R U . . .
C1 C 0.2913(3) 0.4514(2) 0.5514(3) 0.0231(11) Uani 1 1 d . . . . .
C25 C 0.5308(3) 0.4418(2) 0.1505(3) 0.0292(12) Uani 1 1 d . . . . .
C12 C 0.5478(3) 0.3309(2) 0.7343(4) 0.0347(13) Uani 1 1 d . . . . .
C7 C 0.4156(3) 0.3896(2) 0.6440(3) 0.0276(12) Uani 1 1 d . . . . .
H7 H 0.4557 0.4195 0.6565 0.033 Uiso 1 1 calc R U . . .
C32 C 0.3044(3) 0.7739(2) 0.5951(3) 0.0290(12) Uani 1 1 d . . . . .
C2 C 0.3247(3) 0.3962(2) 0.5905(3) 0.0241(11) Uani 1 1 d . . . . .
C46 C -0.0932(3) 0.5523(2) 0.2963(3) 0.0306(13) Uani 1 1 d . . . . .
H46 H -0.1561 0.5529 0.2649 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2254(4) 0.2513(2) 0.5863(3) 0.0353(13) Uani 1 1 d . . . . .
C20 C 0.4359(3) 0.4736(2) 0.2479(3) 0.0270(12) Uani 1 1 d . . . . .
H20 H 0.4873 0.4653 0.2956 0.032 Uiso 1 1 calc R U . . .
C36 C 0.2179(3) 0.8108(2) 0.5715(4) 0.0366(14) Uani 1 1 d . . . . .
C50 C 0.0120(4) 0.5858(2) 0.5812(3) 0.0332(13) Uani 1 1 d . . . . .
H50 H -0.0522 0.5887 0.5575 0.040 Uiso 1 1 calc R U . . .
C47 C -0.0648(3) 0.5609(2) 0.3868(3) 0.0280(12) Uani 1 1 d . . . . .
H47 H -0.1086 0.5669 0.4169 0.034 Uiso 1 1 calc R U . . .
C40 C 0.5638(3) 0.7812(2) 0.7220(4) 0.0340(13) Uani 1 1 d . . . . .
C44 C 0.0649(3) 0.5418(2) 0.3026(3) 0.0308(12) Uani 1 1 d . . . . .
H44 H 0.1093 0.5347 0.2735 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4396(3) 0.4644(2) 0.1627(3) 0.0300(12) Uani 1 1 d . . . . .
C53 C 0.1985(3) 0.5747(2) 0.6474(3) 0.0310(12) Uani 1 1 d . . . . .
H53 H 0.2625 0.5704 0.6705 0.037 Uiso 1 1 calc R U . . .
C21 C 0.1946(3) 0.5141(2) 0.0282(3) 0.0320(13) Uani 1 1 d . . . . .
C26 C 0.6051(3) 0.4862(2) 0.1810(3) 0.0328(13) Uani 1 1 d . . . . .
H26A H 0.5862 0.5185 0.1456 0.049 Uiso 1 1 calc R U . . .
H26B H 0.6630 0.4731 0.1745 0.049 Uiso 1 1 calc R U . . .
H26C H 0.6129 0.4947 0.2421 0.049 Uiso 1 1 calc R U . . .
C52 C 0.1484(4) 0.5921(2) 0.7029(4) 0.0374(14) Uani 1 1 d . . . . .
H52 H 0.1783 0.6000 0.7620 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1243(4) 0.4671(3) 0.0182(4) 0.0487(17) Uani 1 1 d . . . . .
H23A H 0.1508 0.4339 0.0040 0.073 Uiso 1 1 calc R U . . .
H23B H 0.0688 0.4757 -0.0284 0.073 Uiso 1 1 calc R U . . .
H23C H 0.1092 0.4624 0.0728 0.073 Uiso 1 1 calc R U . . .
C28 C 0.5228(3) 0.4258(2) 0.0544(3) 0.0365(14) Uani 1 1 d . . . . .
H28A H 0.4723 0.4005 0.0331 0.055 Uiso 1 1 calc R U . . .
H28B H 0.5797 0.4089 0.0521 0.055 Uiso 1 1 calc R U . . .
H28C H 0.5115 0.4580 0.0179 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5693(4) 0.2717(3) 0.7671(4) 0.0485(16) Uani 1 1 d . . . . .
H13A H 0.6331 0.2690 0.8022 0.073 Uiso 1 1 calc R U . . .
H13B H 0.5584 0.2475 0.7172 0.073 Uiso 1 1 calc R U . . .
H13C H 0.5296 0.2616 0.8024 0.073 Uiso 1 1 calc R U . . .
C51 C 0.0543(4) 0.5974(2) 0.6697(3) 0.0393(14) Uani 1 1 d . . . . .
H51 H 0.0190 0.6086 0.7060 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1497(4) 0.5674(3) 0.0461(3) 0.0453(16) Uani 1 1 d . . . . .
H22A H 0.1269 0.5626 0.0964 0.068 Uiso 1 1 calc R U . . .
H22B H 0.0990 0.5768 -0.0049 0.068 Uiso 1 1 calc R U . . .
H22C H 0.1951 0.5962 0.0579 0.068 Uiso 1 1 calc R U . . .
C45 C -0.0276(3) 0.5428(2) 0.2536(3) 0.0340(13) Uani 1 1 d . . . . .
H45 H -0.0451 0.5372 0.1927 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6420(4) 0.7390(2) 0.7356(4) 0.0451(15) Uani 1 1 d . . . . .
H43A H 0.6254 0.7063 0.7613 0.068 Uiso 1 1 calc R U . . .
H43B H 0.6983 0.7538 0.7746 0.068 Uiso 1 1 calc R U . . .
H43C H 0.6514 0.7303 0.6796 0.068 Uiso 1 1 calc R U . . .
C42 C 0.5885(4) 0.8313(2) 0.6741(4) 0.0476(16) Uani 1 1 d . . . . .
H42A H 0.5961 0.8200 0.6184 0.071 Uiso 1 1 calc R U . . .
H42B H 0.6454 0.8472 0.7101 0.071 Uiso 1 1 calc R U . . .
H42C H 0.5394 0.8579 0.6640 0.071 Uiso 1 1 calc R U . . .
C10 C 0.5674(4) 0.3686(3) 0.8161(4) 0.0455(16) Uani 1 1 d . . . . .
H10A H 0.5299 0.3574 0.8528 0.068 Uiso 1 1 calc R U . . .
H10B H 0.5525 0.4058 0.7972 0.068 Uiso 1 1 calc R U . . .
H10C H 0.6319 0.3662 0.8492 0.068 Uiso 1 1 calc R U . . .
C9 C 0.6117(4) 0.3465(3) 0.6788(4) 0.0507(17) Uani 1 1 d . . . . .
H9A H 0.6753 0.3443 0.7146 0.076 Uiso 1 1 calc R U . . .
H9B H 0.5981 0.3832 0.6571 0.076 Uiso 1 1 calc R U . . .
H9C H 0.6018 0.3217 0.6296 0.076 Uiso 1 1 calc R U . . .
C27 C 0.5592(4) 0.3898(2) 0.2067(4) 0.0425(15) Uani 1 1 d . . . . .
H27A H 0.5632 0.3978 0.2672 0.064 Uiso 1 1 calc R U . . .
H27B H 0.6185 0.3774 0.2032 0.064 Uiso 1 1 calc R U . . .
H27C H 0.5134 0.3618 0.1848 0.064 Uiso 1 1 calc R U . . .
C24 C 0.2176(4) 0.5212(3) -0.0593(4) 0.0446(16) Uani 1 1 d . . . . .
H24A H 0.2654 0.5483 -0.0523 0.067 Uiso 1 1 calc R U . . .
H24B H 0.1629 0.5327 -0.1045 0.067 Uiso 1 1 calc R U . . .
H24C H 0.2390 0.4869 -0.0761 0.067 Uiso 1 1 calc R U . . .
C37 C 0.2313(4) 0.8622(2) 0.6276(4) 0.0483(17) Uani 1 1 d . . . . .
H37A H 0.2452 0.8523 0.6890 0.073 Uiso 1 1 calc R U . . .
H37B H 0.1754 0.8837 0.6107 0.073 Uiso 1 1 calc R U . . .
H37C H 0.2819 0.8832 0.6189 0.073 Uiso 1 1 calc R U . . .
C38 C 0.2010(4) 0.8277(3) 0.4724(4) 0.0556(18) Uani 1 1 d . . . . .
H38A H 0.2530 0.8487 0.4669 0.083 Uiso 1 1 calc R U . . .
H38B H 0.1454 0.8494 0.4531 0.083 Uiso 1 1 calc R U . . .
H38C H 0.1943 0.7954 0.4364 0.083 Uiso 1 1 calc R U . . .
C41 C 0.5555(4) 0.7980(3) 0.8130(4) 0.0456(16) Uani 1 1 d . . . . .
H41A H 0.5053 0.8236 0.8053 0.068 Uiso 1 1 calc R U . . .
H41B H 0.6125 0.8148 0.8469 0.068 Uiso 1 1 calc R U . . .
H41C H 0.5435 0.7661 0.8436 0.068 Uiso 1 1 calc R U . . .
C39 C 0.1337(4) 0.7809(3) 0.5817(4) 0.0542(18) Uani 1 1 d . . . . .
H39A H 0.1182 0.7513 0.5399 0.081 Uiso 1 1 calc R U . . .
H39B H 0.0822 0.8058 0.5709 0.081 Uiso 1 1 calc R U . . .
H39C H 0.1473 0.7666 0.6407 0.081 Uiso 1 1 calc R U . . .
C11A C 0.1269(5) 0.2677(4) 0.5274(6) 0.054(3) Uani 0.728(8) 1 d . . P A 2
H11A H 0.0865 0.2364 0.5188 0.081 Uiso 0.728(8) 1 calc R U P A 2
H11B H 0.1307 0.2805 0.4711 0.081 Uiso 0.728(8) 1 calc R U P A 2
H11C H 0.1026 0.2963 0.5560 0.081 Uiso 0.728(8) 1 calc R U P A 2
C10A C 0.2621(6) 0.2078(4) 0.5368(8) 0.074(4) Uani 0.728(8) 1 d . . P A 2
H10D H 0.3195 0.1935 0.5745 0.111 Uiso 0.728(8) 1 calc R U P A 2
H10E H 0.2725 0.2237 0.4849 0.111 Uiso 0.728(8) 1 calc R U P A 2
H10F H 0.2174 0.1787 0.5197 0.111 Uiso 0.728(8) 1 calc R U P A 2
Li1 Li 0.4464(5) 0.5257(4) 0.5403(5) 0.0264(19) Uani 1 1 d . . . . .
C9A C 0.2158(7) 0.2297(4) 0.6743(6) 0.075(4) Uani 0.728(8) 1 d . . P A 2
H9AA H 0.1878 0.2573 0.7015 0.112 Uiso 0.728(8) 1 calc R U P A 2
H9AB H 0.2762 0.2207 0.7130 0.112 Uiso 0.728(8) 1 calc R U P A 2
H9AC H 0.1774 0.1975 0.6635 0.112 Uiso 0.728(8) 1 calc R U P A 2
C9B C 0.1433(13) 0.2623(8) 0.6210(13) 0.032(5) Uiso 0.272(8) 1 d . . P A 1
H9BA H 0.1072 0.2920 0.5886 0.048 Uiso 0.272(8) 1 calc R U P A 1
H9BB H 0.1653 0.2717 0.6827 0.048 Uiso 0.272(8) 1 calc R U P A 1
H9BC H 0.1052 0.2300 0.6138 0.048 Uiso 0.272(8) 1 calc R U P A 1
C11B C 0.1958(16) 0.2438(10) 0.4863(13) 0.045(6) Uiso 0.272(8) 1 d . . P A 1
H11D H 0.1514 0.2145 0.4702 0.067 Uiso 0.272(8) 1 calc R U P A 1
H11E H 0.2493 0.2351 0.4674 0.067 Uiso 0.272(8) 1 calc R U P A 1
H11F H 0.1681 0.2771 0.4582 0.067 Uiso 0.272(8) 1 calc R U P A 1
C10B C 0.2744(15) 0.1949(9) 0.6307(15) 0.042(6) Uiso 0.272(8) 1 d . . P A 1
H10G H 0.2940 0.1986 0.6940 0.062 Uiso 0.272(8) 1 calc R U P A 1
H10H H 0.3274 0.1875 0.6104 0.062 Uiso 0.272(8) 1 calc R U P A 1
H10I H 0.2307 0.1653 0.6139 0.062 Uiso 0.272(8) 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 O3 2.023(3) . ?
Co1 O2 2.266(3) . ?
Co1 O1 2.160(3) . ?
Co1 O5 2.010(3) . ?
Co1 N1 2.114(4) . ?
Co1 N2 2.131(4) . ?
O3 C14 1.267(5) . ?
O4 C14 1.252(5) . ?
O4 Li1 1.950(9) . ?
O4 Li1 1.936(8) 3_666 ?
O2 C1 1.268(5) . ?
O2 Li1 1.917(8) . ?
O1 C1 1.264(5) . ?
O5 C29 1.278(6) . ?
O6 C29 1.249(6) . ?
O6 Li1 1.858(9) . ?
N1 C48 1.355(6) . ?
N1 C44 1.338(6) . ?
N2 C49 1.335(6) . ?
N2 C53 1.354(6) . ?
C14 C15 1.501(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(7) . ?
C3 C2 1.397(7) . ?
C4 C5 1.394(7) . ?
C4 C8 1.533(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(7) . ?
C16 C15 1.403(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(7) . ?
C33 C32 1.390(7) . ?
C34 C35 1.382(7) . ?
C34 C40 1.547(7) . ?
C48 C49 1.479(6) . ?
C48 C47 1.375(6) . ?
C17 C18 1.417(7) . ?
C17 C21 1.528(7) . ?
C6 C5 1.407(7) . ?
C6 C12 1.525(6) . ?
C6 C7 1.398(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.391(6) . ?
C31 C32 1.381(7) . ?
C35 H35 0.9300 . ?
C35 C30 1.393(6) . ?
C30 C29 1.494(7) . ?
C49 C50 1.379(7) . ?
C15 C20 1.389(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(7) . ?
C5 H5 0.9300 . ?
C1 C2 1.505(7) . ?
C25 C19 1.542(7) . ?
C25 C26 1.528(7) . ?
C25 C28 1.538(7) . ?
C25 C27 1.536(7) . ?
C12 C13 1.537(7) . ?
C12 C10 1.542(8) . ?
C12 C9 1.527(7) . ?
C7 H7 0.9300 . ?
C7 C2 1.390(6) . ?
C32 C36 1.535(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.383(7) . ?
C46 C45 1.367(7) . ?
C8 C11A 1.553(9) . ?
C8 C10A 1.516(10) . ?
C8 C9A 1.532(10) . ?
C8 C9B 1.515(18) . ?
C8 C11B 1.52(2) . ?
C8 C10B 1.62(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.381(7) . ?
C36 C37 1.515(8) . ?
C36 C38 1.566(8) . ?
C36 C39 1.510(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.384(7) . ?
C47 H47 0.9300 . ?
C40 C43 1.531(7) . ?
C40 C42 1.540(8) . ?
C40 C41 1.534(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(7) . ?
C53 H53 0.9300 . ?
C53 C52 1.380(7) . ?
C21 C23 1.536(8) . ?
C21 C22 1.530(8) . ?
C21 C24 1.531(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C51 1.364(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C51 H51 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C45 H45 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
Li1 O4 1.936(8) 3_666 ?
Li1 Li1 2.644(16) 3_666 ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C10B H10G 0.9600 . ?
C10B H10H 0.9600 . ?
C10B H10I 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
O3 Co1 O2 95.57(12) . . ?
O3 Co1 O1 91.72(13) . . ?
O3 Co1 N1 92.19(13) . . ?
O3 Co1 N2 167.76(13) . . ?
O1 Co1 O2 59.50(11) . . ?
O5 Co1 O3 99.49(13) . . ?
O5 Co1 O2 100.64(12) . . ?
O5 Co1 O1 158.27(13) . . ?
O5 Co1 N1 104.97(14) . . ?
O5 Co1 N2 83.97(14) . . ?
N1 Co1 O2 151.59(13) . . ?
N1 Co1 O1 93.05(13) . . ?
N1 Co1 N2 75.56(14) . . ?
N2 Co1 O2 95.31(13) . . ?
N2 Co1 O1 88.99(14) . . ?
C14 O3 Co1 133.4(3) . . ?
C14 O4 Li1 147.6(4) . 3_666 ?
C14 O4 Li1 126.0(4) . . ?
Li1 O4 Li1 85.8(4) 3_666 . ?
C1 O2 Co1 87.5(3) . . ?
C1 O2 Li1 140.0(4) . . ?
Li1 O2 Co1 95.5(3) . . ?
C1 O1 Co1 92.4(3) . . ?
C29 O5 Co1 127.0(3) . . ?
C29 O6 Li1 131.0(4) . . ?
C48 N1 Co1 117.1(3) . . ?
C44 N1 Co1 124.1(3) . . ?
C44 N1 C48 118.4(4) . . ?
C49 N2 Co1 117.7(3) . . ?
C49 N2 C53 117.9(4) . . ?
C53 N2 Co1 124.4(3) . . ?
O3 C14 C15 116.1(4) . . ?
O4 C14 O3 125.3(4) . . ?
O4 C14 C15 118.5(4) . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 C8 121.5(4) . . ?
C5 C4 C8 120.3(5) . . ?
C17 C16 H16 119.0 . . ?
C17 C16 C15 122.0(4) . . ?
C15 C16 H16 119.0 . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(5) . . ?
C33 C34 C40 119.2(5) . . ?
C35 C34 C33 118.9(5) . . ?
C35 C34 C40 121.9(4) . . ?
N1 C48 C49 114.8(4) . . ?
N1 C48 C47 121.3(4) . . ?
C47 C48 C49 124.0(4) . . ?
C16 C17 C18 117.4(4) . . ?
C16 C17 C21 119.9(4) . . ?
C18 C17 C21 122.7(5) . . ?
C5 C6 C12 122.6(5) . . ?
C7 C6 C5 117.9(4) . . ?
C7 C6 C12 119.5(4) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C32 C31 C30 121.1(5) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C30 120.6(4) . . ?
C30 C35 H35 119.7 . . ?
C31 C30 C35 119.3(5) . . ?
C31 C30 C29 120.3(4) . . ?
C35 C30 C29 120.3(4) . . ?
N2 C49 C48 114.4(4) . . ?
N2 C49 C50 122.3(4) . . ?
C50 C49 C48 123.3(4) . . ?
O5 C29 C30 116.4(4) . . ?
O6 C29 O5 125.0(5) . . ?
O6 C29 C30 118.5(4) . . ?
C16 C15 C14 120.4(4) . . ?
C20 C15 C14 120.6(4) . . ?
C20 C15 C16 119.0(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(5) . . ?
C19 C18 H18 119.2 . . ?
C4 C5 C6 122.5(5) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
O2 C1 C2 120.4(4) . . ?
O1 C1 O2 120.5(4) . . ?
O1 C1 C2 119.1(4) . . ?
C26 C25 C19 107.6(4) . . ?
C26 C25 C28 109.2(4) . . ?
C26 C25 C27 110.5(4) . . ?
C28 C25 C19 113.5(4) . . ?
C27 C25 C19 109.2(4) . . ?
C27 C25 C28 106.8(4) . . ?
C6 C12 C13 112.1(4) . . ?
C6 C12 C10 108.8(4) . . ?
C6 C12 C9 109.4(4) . . ?
C13 C12 C10 108.0(5) . . ?
C9 C12 C13 108.8(5) . . ?
C9 C12 C10 109.6(5) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 C6 120.0(5) . . ?
C2 C7 H7 120.0 . . ?
C33 C32 C36 122.6(5) . . ?
C31 C32 C33 118.5(5) . . ?
C31 C32 C36 118.9(4) . . ?
C3 C2 C1 119.0(4) . . ?
C7 C2 C3 120.8(5) . . ?
C7 C2 C1 120.2(4) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 119.1(5) . . ?
C4 C8 C11A 111.7(5) . . ?
C4 C8 C10B 113.1(8) . . ?
C10A C8 C4 109.9(5) . . ?
C10A C8 C11A 107.4(6) . . ?
C10A C8 C9A 111.8(7) . . ?
C9A C8 C4 108.4(5) . . ?
C9A C8 C11A 107.8(6) . . ?
C9B C8 C4 109.9(9) . . ?
C9B C8 C11B 112.1(12) . . ?
C9B C8 C10B 108.0(11) . . ?
C11B C8 C4 106.2(9) . . ?
C11B C8 C10B 107.7(12) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C32 C36 C38 105.9(4) . . ?
C37 C36 C32 112.6(4) . . ?
C37 C36 C38 108.7(5) . . ?
C39 C36 C32 111.6(5) . . ?
C39 C36 C37 108.1(5) . . ?
C39 C36 C38 109.8(5) . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.2(5) . . ?
C51 C50 H50 120.4 . . ?
C48 C47 C46 119.7(5) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C43 C40 C34 112.3(4) . . ?
C43 C40 C42 108.5(5) . . ?
C43 C40 C41 108.6(4) . . ?
C42 C40 C34 108.0(4) . . ?
C41 C40 C34 109.3(4) . . ?
C41 C40 C42 110.2(5) . . ?
N1 C44 H44 118.6 . . ?
N1 C44 C45 122.8(5) . . ?
C45 C44 H44 118.6 . . ?
C18 C19 C25 122.8(4) . . ?
C20 C19 C18 119.0(5) . . ?
C20 C19 C25 118.2(4) . . ?
N2 C53 H53 118.7 . . ?
N2 C53 C52 122.6(5) . . ?
C52 C53 H53 118.7 . . ?
C17 C21 C23 108.6(5) . . ?
C17 C21 C22 110.9(4) . . ?
C17 C21 C24 112.0(4) . . ?
C22 C21 C23 109.0(4) . . ?
C22 C21 C24 107.4(5) . . ?
C24 C21 C23 108.9(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C53 C52 H52 120.6 . . ?
C51 C52 C53 118.9(5) . . ?
C51 C52 H52 120.6 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.2(5) . . ?
C52 C51 H51 120.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C46 C45 C44 118.8(5) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C8 C11A H11A 109.5 . . ?
C8 C11A H11B 109.5 . . ?
C8 C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8 C10A H10D 109.5 . . ?
C8 C10A H10E 109.5 . . ?
C8 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
O4 Li1 O4 94.2(4) 3_666 . ?
O4 Li1 Li1 47.3(3) 3_666 3_666 ?
O4 Li1 Li1 46.9(3) . 3_666 ?
O2 Li1 O4 104.0(4) . . ?
O2 Li1 O4 122.3(5) . 3_666 ?
O2 Li1 Li1 124.7(6) . 3_666 ?
O6 Li1 O4 115.5(4) . 3_666 ?
O6 Li1 O4 117.8(5) . . ?
O6 Li1 O2 103.2(4) . . ?
O6 Li1 Li1 131.3(6) . 3_666 ?
C8 C9A H9AA 109.5 . . ?
C8 C9A H9AB 109.5 . . ?
C8 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8 C9B H9BA 109.5 . . ?
C8 C9B H9BB 109.5 . . ?
C8 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8 C11B H11D 109.5 . . ?
C8 C11B H11E 109.5 . . ?
C8 C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C8 C10B H10G 109.5 . . ?
C8 C10B H10H 109.5 . . ?
C8 C10B H10I 109.5 . . ?
H10G C10B H10H 109.5 . . ?
H10G C10B H10I 109.5 . . ?
H10H C10B H10I 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 O3 C14 O4 -1.0(8) . . . . ?
Co1 O3 C14 C15 -178.8(3) . . . . ?
Co1 O2 C1 O1 -3.8(4) . . . . ?
Co1 O2 C1 C2 174.5(4) . . . . ?
Co1 O1 C1 O2 4.0(4) . . . . ?
Co1 O1 C1 C2 -174.3(4) . . . . ?
Co1 O5 C29 O6 21.6(7) . . . . ?
Co1 O5 C29 C30 -155.4(3) . . . . ?
Co1 N1 C48 C49 8.0(5) . . . . ?
Co1 N1 C48 C47 -171.9(4) . . . . ?
Co1 N1 C44 C45 172.6(4) . . . . ?
Co1 N2 C49 C48 -0.4(5) . . . . ?
Co1 N2 C49 C50 -179.0(4) . . . . ?
Co1 N2 C53 C52 176.9(4) . . . . ?
O3 C14 C15 C16 9.7(7) . . . . ?
O3 C14 C15 C20 -172.1(5) . . . . ?
O4 C14 C15 C16 -168.2(5) . . . . ?
O4 C14 C15 C20 9.9(7) . . . . ?
O2 C1 C2 C3 176.4(4) . . . . ?
O2 C1 C2 C7 -3.7(7) . . . . ?
O1 C1 C2 C3 -5.4(7) . . . . ?
O1 C1 C2 C7 174.5(4) . . . . ?
N1 C48 C49 N2 -4.9(6) . . . . ?
N1 C48 C49 C50 173.7(5) . . . . ?
N1 C48 C47 C46 -1.3(7) . . . . ?
N1 C44 C45 C46 -1.1(8) . . . . ?
N2 C49 C50 C51 2.6(8) . . . . ?
N2 C53 C52 C51 1.2(9) . . . . ?
C14 C15 C20 C19 -178.5(5) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C3 C4 C8 C11A -1.0(7) . . . . ?
C3 C4 C8 C10A 118.0(7) . . . . ?
C3 C4 C8 C9A -119.6(7) . . . . ?
C3 C4 C8 C9B -60.9(10) . . . . ?
C3 C4 C8 C11B 60.5(11) . . . . ?
C3 C4 C8 C10B 178.4(9) . . . . ?
C4 C3 C2 C1 179.4(4) . . . . ?
C4 C3 C2 C7 -0.5(7) . . . . ?
C16 C17 C18 C19 -1.0(8) . . . . ?
C16 C17 C21 C23 -78.1(6) . . . . ?
C16 C17 C21 C22 41.7(7) . . . . ?
C16 C17 C21 C24 161.6(5) . . . . ?
C16 C15 C20 C19 -0.3(8) . . . . ?
C33 C34 C35 C30 -0.2(7) . . . . ?
C33 C34 C40 C43 178.4(5) . . . . ?
C33 C34 C40 C42 -62.0(6) . . . . ?
C33 C34 C40 C41 57.9(6) . . . . ?
C33 C32 C36 C37 -12.9(7) . . . . ?
C33 C32 C36 C38 105.8(6) . . . . ?
C33 C32 C36 C39 -134.7(6) . . . . ?
C34 C33 C32 C31 0.9(8) . . . . ?
C34 C33 C32 C36 -176.5(5) . . . . ?
C34 C35 C30 C31 0.8(7) . . . . ?
C34 C35 C30 C29 -177.0(4) . . . . ?
C48 N1 C44 C45 0.6(8) . . . . ?
C48 C49 C50 C51 -175.9(5) . . . . ?
C17 C16 C15 C14 177.0(5) . . . . ?
C17 C16 C15 C20 -1.2(8) . . . . ?
C17 C18 C19 C25 -177.7(5) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
C6 C7 C2 C3 0.8(7) . . . . ?
C6 C7 C2 C1 -179.1(4) . . . . ?
C31 C30 C29 O5 3.3(7) . . . . ?
C31 C30 C29 O6 -174.0(4) . . . . ?
C31 C32 C36 C37 169.8(5) . . . . ?
C31 C32 C36 C38 -71.5(6) . . . . ?
C31 C32 C36 C39 48.0(7) . . . . ?
C35 C34 C40 C43 -2.6(7) . . . . ?
C35 C34 C40 C42 117.0(5) . . . . ?
C35 C34 C40 C41 -123.2(5) . . . . ?
C35 C30 C29 O5 -179.0(4) . . . . ?
C35 C30 C29 O6 3.8(7) . . . . ?
C30 C31 C32 C33 -0.2(7) . . . . ?
C30 C31 C32 C36 177.2(4) . . . . ?
C49 N2 C53 C52 0.2(8) . . . . ?
C49 C48 C47 C46 178.9(5) . . . . ?
C49 C50 C51 C52 -1.0(8) . . . . ?
C29 O6 Li1 O4 65.6(7) . . . . ?
C29 O6 Li1 O4 175.7(4) . . . 3_666 ?
C29 O6 Li1 O2 -48.3(6) . . . . ?
C29 O6 Li1 Li1 121.2(7) . . . 3_666 ?
C15 C16 C17 C18 1.8(8) . . . . ?
C15 C16 C17 C21 179.0(5) . . . . ?
C15 C20 C19 C18 1.1(8) . . . . ?
C15 C20 C19 C25 178.5(5) . . . . ?
C18 C17 C21 C23 98.9(6) . . . . ?
C18 C17 C21 C22 -141.3(5) . . . . ?
C18 C17 C21 C24 -21.3(8) . . . . ?
C5 C4 C8 C11A 178.8(5) . . . . ?
C5 C4 C8 C10A -62.2(7) . . . . ?
C5 C4 C8 C9A 60.2(8) . . . . ?
C5 C4 C8 C9B 118.9(9) . . . . ?
C5 C4 C8 C11B -119.7(10) . . . . ?
C5 C4 C8 C10B -1.8(11) . . . . ?
C5 C6 C12 C13 -1.9(7) . . . . ?
C5 C6 C12 C10 -121.4(5) . . . . ?
C5 C6 C12 C9 119.0(5) . . . . ?
C5 C6 C7 C2 -0.9(7) . . . . ?
C12 C6 C5 C4 -177.4(5) . . . . ?
C12 C6 C7 C2 177.2(4) . . . . ?
C7 C6 C5 C4 0.7(7) . . . . ?
C7 C6 C12 C13 -180.0(5) . . . . ?
C7 C6 C12 C10 60.6(6) . . . . ?
C7 C6 C12 C9 -59.1(7) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C32 C33 C34 C40 178.3(5) . . . . ?
C32 C31 C30 C35 -0.6(7) . . . . ?
C32 C31 C30 C29 177.2(5) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C2 C3 C4 C8 -179.9(4) . . . . ?
C8 C4 C5 C6 179.7(4) . . . . ?
C47 C48 C49 N2 174.9(5) . . . . ?
C47 C48 C49 C50 -6.5(8) . . . . ?
C47 C46 C45 C44 0.4(8) . . . . ?
C40 C34 C35 C30 -179.1(4) . . . . ?
C44 N1 C48 C49 -179.5(4) . . . . ?
C44 N1 C48 C47 0.6(7) . . . . ?
C53 N2 C49 C48 176.5(4) . . . . ?
C53 N2 C49 C50 -2.1(7) . . . . ?
C53 C52 C51 C50 -0.7(9) . . . . ?
C21 C17 C18 C19 -178.2(5) . . . . ?
C26 C25 C19 C18 110.5(5) . . . . ?
C26 C25 C19 C20 -66.9(6) . . . . ?
C28 C25 C19 C18 -10.6(7) . . . . ?
C28 C25 C19 C20 172.1(5) . . . . ?
C45 C46 C47 C48 0.8(8) . . . . ?
C27 C25 C19 C18 -129.6(5) . . . . ?
C27 C25 C19 C20 53.1(6) . . . . ?
Li1 O4 C14 O3 -7.0(8) . . . . ?
Li1 O4 C14 O3 160.2(6) 3_666 . . . ?
Li1 O4 C14 C15 -22.0(10) 3_666 . . . ?
Li1 O4 C14 C15 170.7(5) . . . . ?
Li1 O2 C1 O1 -99.3(7) . . . . ?
Li1 O2 C1 C2 79.0(7) . . . . ?
Li1 O6 C29 O5 -3.0(8) . . . . ?
Li1 O6 C29 C30 174.0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.778 0.250 -0.711 415.1 62.8 ?
2 -0.699 0.750 0.234 415.1 62.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
