# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_UPC-HOF-12
_database_code_depnum_ccdc_archive 'CCDC 2376496'
loop_
_audit_author_name
_audit_author_address
'Xiaokang Wang'
;China University of Petroluem(East China)
China
;
_audit_update_record             
;
2025-03-05 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
_audit_creation_date             2025-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H25 Co O8, 2(C3 H7 N O)'
_chemical_formula_sum            'C43 H39 Co N2 O10'
_chemical_formula_weight         802.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Co'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   17.7931(4)
_cell_length_b                   14.9960(3)
_cell_length_c                   16.0649(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.130(3)
_cell_angle_gamma                90
_cell_volume                     3941.94(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5583
_cell_measurement_temperature    296.12(10)
_cell_measurement_theta_max      70.2830
_cell_measurement_theta_min      4.1900
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    3.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15488
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.744
_diffrn_reflns_theta_min         3.999
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.12(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  60.00   1.00    2.50    --    0.00  57.00-120.00   40
  2  ω    -20.00  14.00   1.00    2.50    --    0.00  57.00-120.00   34
  3  ω    -51.00  -5.00   1.00    2.50    --    0.00 127.00-164.00   46
  4  ω     31.00  56.00   1.00    2.50    --    0.00  57.00-180.00   25
  5  ω      1.00  96.00   1.00    5.00    --   53.63 -99.00-150.00   95
  6  ω     22.00 119.00   1.00    5.00    --   53.63  77.00 -30.00   97
  7  ω      3.00  47.00   1.00    5.00    --   53.63 -57.00-150.00   44
  8  ω     69.00 123.00   1.00    5.00    --   53.63  57.00  30.00   54
  9  ω     35.00 112.00   1.00    5.00    --  107.26-111.00  30.00   77
 10  ω     35.00 112.00   1.00    5.00    --  107.26-111.00-180.00   77
 11  ω     49.00 101.00   1.00    5.00    --  107.26-111.00-120.00   52
 12  ω     73.00 176.00   1.00    5.00    --  107.26  25.00 -60.00  103
 13  ω     71.00  97.00   1.00    5.00    --  107.26-111.00 -60.00   26
 14  ω    104.00 142.00   1.00    5.00    --  107.26 111.00  60.00   38
 15  ω     35.00 117.00   1.00    5.00    --  107.26 -38.00 120.00   82
 16  ω    107.00 135.00   1.00    5.00    --  107.26 111.00 120.00   28
 17  ω     47.00 114.00   1.00    5.00    --  107.26 -50.00 -30.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0872420000
_diffrn_orient_matrix_UB_12      0.0381982000
_diffrn_orient_matrix_UB_13      0.0331799000
_diffrn_orient_matrix_UB_21      -0.0348531000
_diffrn_orient_matrix_UB_22      0.0953497000
_diffrn_orient_matrix_UB_23      -0.0107327000
_diffrn_orient_matrix_UB_31      0.0059837000
_diffrn_orient_matrix_UB_32      -0.0025098000
_diffrn_orient_matrix_UB_33      0.0982775000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5498
_reflns_number_total             7411
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7411
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²+3.1930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1995
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C36(H36), C35(H35)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C19(H19), C22(H22), C23(H23), C3(H3), C11(H11), C15(H15), C31(H31),
 C20(H20), C6(H6), C30(H30), C12(H12), C14(H14), C7(H7), C28(H28), C27(H27),
 C41(H41), C33(H33), C37(H37), C34(H34), C40(H40)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
3.d Idealised tetrahedral OH refined as rotating group:
 O8(H8), O5(H5), O4(H4), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.94465(3) 0.74697(4) 0.58575(3) 0.03420(18) Uani 1 1 d . . . . .
O7 O 0.60139(19) 0.9551(2) 0.14205(19) 0.0621(8) Uani 1 1 d . . . . .
O8 O 0.67653(18) 0.8669(2) 0.09304(17) 0.0555(8) Uani 1 1 d . . . . .
H8 H 0.638899 0.875181 0.043866 0.083 Uiso 1 1 calc R U . . .
O5 O 0.67945(19) 0.8959(3) 0.83832(19) 0.0710(10) Uani 1 1 d . . . . .
H5 H 0.643444 0.886589 0.857068 0.106 Uiso 1 1 calc R U . . .
O10 O 1.57313(18) 0.8712(3) 0.91663(18) 0.0669(10) Uani 1 1 d . . . . .
O4 O 1.21085(18) 0.8837(2) 0.32636(18) 0.0575(8) Uani 1 1 d . . . . .
H4 H 1.248663 0.887033 0.309464 0.086 Uiso 1 1 calc R U . . .
O1 O 1.2971(2) 0.9474(3) 1.0222(2) 0.0782(11) Uani 1 1 d . . . . .
O9 O 0.32121(18) 0.8912(2) 0.2530(2) 0.0594(8) Uani 1 1 d . . . . .
O2 O 1.2102(2) 0.8893(3) 1.07563(18) 0.0649(9) Uani 1 1 d . . . . .
H2 H 1.245269 0.904371 1.124562 0.097 Uiso 1 1 calc R U . . .
O3 O 1.31075(19) 0.8535(3) 0.4580(2) 0.0849(13) Uani 1 1 d . . . . .
O6 O 0.5803(2) 0.8647(4) 0.7074(2) 0.0996(16) Uani 1 1 d . . . . .
C4 C 1.1183(2) 0.9283(2) 0.7578(2) 0.0374(8) Uani 1 1 d . . . . .
H4A H 1.124271 0.956866 0.709352 0.045 Uiso 1 1 calc R U . . .
C5 C 1.0517(2) 0.8724(2) 0.7422(2) 0.0334(7) Uani 1 1 d . . . . .
C19 C 0.8448(2) 0.8206(3) 0.3537(2) 0.0377(8) Uani 1 1 d . . . . .
H19 H 0.886082 0.778744 0.364322 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8413(2) 0.8704(2) 0.4257(2) 0.0324(7) Uani 1 1 d . . . . .
C10 C 1.0567(2) 0.8641(2) 0.5247(2) 0.0323(7) Uani 1 1 d . . . . .
C9 C 0.9917(2) 0.8581(2) 0.5591(2) 0.0319(7) Uani 1 1 d . . . . .
N1 N 1.4411(2) 0.8392(3) 0.8920(3) 0.0594(10) Uani 1 1 d . . . . .
C22 C 0.7211(2) 0.9445(2) 0.3207(2) 0.0387(8) Uani 1 1 d . . . . .
H22 H 0.680024 0.986717 0.309870 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7783(2) 0.9320(2) 0.4075(2) 0.0383(8) Uani 1 1 d . . . . .
H23 H 0.774749 0.965309 0.454636 0.046 Uiso 1 1 calc R U . . .
C3 C 1.1755(2) 0.9416(3) 0.8445(2) 0.0397(8) Uani 1 1 d . . . . .
H3 H 1.220141 0.978393 0.853947 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7244(2) 0.8946(2) 0.2495(2) 0.0347(7) Uani 1 1 d . . . . .
C11 C 1.1351(2) 0.8314(2) 0.5739(2) 0.0372(8) Uani 1 1 d . . . . .
H11 H 1.147583 0.807158 0.631138 0.045 Uiso 1 1 calc R U . . .
C15 C 1.0399(2) 0.9036(2) 0.4404(2) 0.0351(7) Uani 1 1 d . . . . .
H15 H 0.988782 0.928527 0.408171 0.042 Uiso 1 1 calc R U . . .
C17 C 0.9020(2) 0.8593(2) 0.5178(2) 0.0326(7) Uani 1 1 d . . . . .
C8 C 0.9894(2) 0.8597(2) 0.6496(2) 0.0317(7) Uani 1 1 d . . . . .
C25 C 0.9001(2) 0.8615(2) 0.6089(2) 0.0313(7) Uani 1 1 d . . . . .
C2 C 1.1671(2) 0.9006(3) 0.9175(2) 0.0378(8) Uani 1 1 d . . . . .
C26 C 0.8351(2) 0.8714(2) 0.6427(2) 0.0352(7) Uani 1 1 d . . . . .
C31 C 0.8527(2) 0.9088(2) 0.7282(2) 0.0362(8) Uani 1 1 d . . . . .
H31 H 0.904909 0.930410 0.761907 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7873(2) 0.8331(3) 0.2669(2) 0.0390(8) Uani 1 1 d . . . . .
H20 H 0.790707 0.800133 0.219490 0.047 Uiso 1 1 calc R U . . .
C6 C 1.0440(2) 0.8306(2) 0.8159(2) 0.0379(8) Uani 1 1 d . . . . .
H6 H 1.000067 0.792641 0.806215 0.046 Uiso 1 1 calc R U . . .
C30 C 0.7926(2) 0.9138(3) 0.7626(2) 0.0407(8) Uani 1 1 d . . . . .
H30 H 0.805087 0.937615 0.819958 0.049 Uiso 1 1 calc R U . . .
C13 C 1.1766(2) 0.8700(2) 0.4526(2) 0.0362(8) Uani 1 1 d . . . . .
C12 C 1.1942(2) 0.8346(3) 0.5385(2) 0.0396(8) Uani 1 1 d . . . . .
H12 H 1.246330 0.813000 0.572248 0.047 Uiso 1 1 calc R U . . .
C24 C 0.6607(2) 0.9089(3) 0.1572(2) 0.0415(8) Uani 1 1 d . . . . .
C14 C 1.0998(2) 0.9054(2) 0.4049(2) 0.0379(8) Uani 1 1 d . . . . .
H14 H 1.087960 0.930804 0.348306 0.045 Uiso 1 1 calc R U . . .
C7 C 1.1006(2) 0.8445(3) 0.9031(2) 0.0405(8) Uani 1 1 d . . . . .
H7 H 1.094414 0.816645 0.951758 0.049 Uiso 1 1 calc R U . . .
C28 C 0.6952(2) 0.8513(3) 0.6254(3) 0.0447(9) Uani 1 1 d . . . . .
H28 H 0.641935 0.834118 0.590098 0.054 Uiso 1 1 calc R U . . .
C27 C 0.7555(2) 0.8444(3) 0.5908(2) 0.0417(8) Uani 1 1 d . . . . .
H27 H 0.742574 0.821671 0.532942 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7142(2) 0.8836(3) 0.7125(2) 0.0431(9) Uani 1 1 d . . . . .
C16 C 1.2403(2) 0.8690(3) 0.4143(3) 0.0458(9) Uani 1 1 d . . . . .
N2 N 0.4585(3) 0.8897(4) 0.3036(3) 0.0860(15) Uani 1 1 d . . . . .
C1 C 1.2322(2) 0.9153(3) 1.0100(2) 0.0460(9) Uani 1 1 d . . . . .
C41 C 1.4998(3) 0.8609(3) 0.8670(3) 0.0584(12) Uani 1 1 d . . . . .
H41 H 1.485400 0.869729 0.805331 0.070 Uiso 1 1 calc R U . . .
C32 C 0.6512(3) 0.8812(3) 0.7519(3) 0.0544(11) Uani 1 1 d . . . . .
C42 C 1.4563(4) 0.8306(6) 0.9861(4) 0.127(3) Uani 1 1 d . . . . .
H42A H 1.457780 0.888667 1.011767 0.191 Uiso 1 1 calc R U . . .
H42B H 1.507843 0.801320 1.016978 0.191 Uiso 1 1 calc R U . . .
H42C H 1.413555 0.795932 0.992519 0.191 Uiso 1 1 calc R U . . .
C33 C 0.9446(5) 0.6392(3) 0.6618(4) 0.0799(16) Uani 1 1 d . U . . .
H33 H 0.948321 0.643156 0.721040 0.096 Uiso 1 1 calc R U . . .
C37 C 0.8768(4) 0.6382(3) 0.5927(4) 0.0765(15) Uani 1 1 d . U . . .
H37 H 0.825317 0.639618 0.594742 0.092 Uiso 1 1 calc R U . . .
C34 C 1.0085(4) 0.6341(4) 0.6401(6) 0.104(2) Uani 1 1 d . U . . .
H34 H 1.063231 0.632361 0.679434 0.125 Uiso 1 1 calc R U . . .
C43 C 1.3572(3) 0.8348(4) 0.8283(4) 0.0836(17) Uani 1 1 d . . . . .
H43A H 1.355281 0.835192 0.767769 0.125 Uiso 1 1 calc R U . . .
H43B H 1.327778 0.885296 0.836737 0.125 Uiso 1 1 calc R U . . .
H43C H 1.332665 0.780896 0.838074 0.125 Uiso 1 1 calc R U . . .
C36 C 0.8911(5) 0.6348(4) 0.5169(4) 0.099(2) Uani 1 1 d . U . . .
H36 H 0.849524 0.632363 0.454926 0.119 Uiso 1 1 calc R U . . .
C40 C 0.3936(4) 0.8956(5) 0.3138(5) 0.098(2) Uani 1 1 d . . . . .
H40 H 0.397874 0.904200 0.372842 0.118 Uiso 1 1 calc R U . . .
C35 C 0.9759(6) 0.6318(4) 0.5420(6) 0.111(3) Uani 1 1 d . U . . .
H35 H 1.005859 0.624265 0.502678 0.133 Uiso 1 1 calc R U . . .
C38 C 0.4581(7) 0.8772(10) 0.2123(7) 0.221(7) Uani 1 1 d . . . . .
H38A H 0.484728 0.926945 0.197786 0.332 Uiso 1 1 calc R U . . .
H38B H 0.402737 0.873353 0.168877 0.332 Uiso 1 1 calc R U . . .
H38C H 0.486654 0.823270 0.210992 0.332 Uiso 1 1 calc R U . . .
C39 C 0.5391(5) 0.8920(9) 0.3689(9) 0.228(7) Uani 1 1 d . . . . .
H39A H 0.538387 0.892763 0.428289 0.342 Uiso 1 1 calc R U . . .
H39B H 0.565975 0.944670 0.360384 0.342 Uiso 1 1 calc R U . . .
H39C H 0.568053 0.840163 0.362464 0.342 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C9 1.986(3) . ?
Co1 C17 1.989(4) . ?
Co1 C8 1.976(3) . ?
Co1 C25 1.986(3) . ?
Co1 C33 2.026(5) . ?
Co1 C37 2.058(5) . ?
Co1 C34 2.034(5) . ?
Co1 C36 2.034(5) . ?
Co1 C35 2.023(5) . ?
O7 C24 1.206(5) . ?
O8 H8 0.8200 . ?
O8 C24 1.328(4) . ?
O5 H5 0.8200 . ?
O5 C32 1.297(5) . ?
O10 C41 1.243(5) . ?
O4 H4 0.8200 . ?
O4 C16 1.319(4) . ?
O1 C1 1.195(5) . ?
O9 C40 1.277(7) . ?
O2 H2 0.8200 . ?
O2 C1 1.319(5) . ?
O3 C16 1.195(5) . ?
O6 C32 1.206(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.392(5) . ?
C4 C3 1.379(5) . ?
C5 C8 1.477(4) . ?
C5 C6 1.392(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.399(5) . ?
C19 C20 1.379(5) . ?
C18 C23 1.392(5) . ?
C18 C17 1.459(5) . ?
C10 C9 1.469(4) . ?
C10 C11 1.394(5) . ?
C10 C15 1.397(5) . ?
C9 C17 1.469(5) . ?
C9 C8 1.470(4) . ?
N1 C41 1.299(5) . ?
N1 C42 1.432(7) . ?
N1 C43 1.442(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(5) . ?
C22 C21 1.387(5) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.383(5) . ?
C21 C20 1.392(5) . ?
C21 C24 1.487(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.393(5) . ?
C17 C25 1.476(4) . ?
C8 C25 1.461(5) . ?
C25 C26 1.467(4) . ?
C2 C7 1.395(5) . ?
C2 C1 1.498(5) . ?
C26 C31 1.399(5) . ?
C26 C27 1.392(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.386(5) . ?
C20 H20 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.383(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.385(5) . ?
C13 C12 1.394(5) . ?
C13 C14 1.384(5) . ?
C13 C16 1.486(5) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C7 H7 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.392(5) . ?
C28 C29 1.392(5) . ?
C27 H27 0.9300 . ?
C29 C32 1.488(5) . ?
N2 C40 1.232(7) . ?
N2 C38 1.475(10) . ?
N2 C39 1.406(9) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C37 1.279(8) . ?
C33 C34 1.316(9) . ?
C37 H37 0.9300 . ?
C37 C36 1.339(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.450(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C36 H36 0.9800 . ?
C36 C35 1.401(10) . ?
C40 H40 0.9300 . ?
C35 H35 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
C9 Co1 C17 43.37(13) . . ?
C9 Co1 C25 63.09(14) . . ?
C9 Co1 C33 154.1(2) . . ?
C9 Co1 C37 169.3(2) . . ?
C9 Co1 C34 125.4(2) . . ?
C9 Co1 C36 136.4(2) . . ?
C9 Co1 C35 116.44(19) . . ?
C17 Co1 C33 156.3(2) . . ?
C17 Co1 C37 126.5(2) . . ?
C17 Co1 C34 165.6(3) . . ?
C17 Co1 C36 114.0(2) . . ?
C17 Co1 C35 129.1(3) . . ?
C8 Co1 C9 43.55(13) . . ?
C8 Co1 C17 63.18(14) . . ?
C8 Co1 C25 43.29(13) . . ?
C8 Co1 C33 117.74(19) . . ?
C8 Co1 C37 140.9(2) . . ?
C8 Co1 C34 116.5(2) . . ?
C8 Co1 C36 176.2(3) . . ?
C8 Co1 C35 143.3(3) . . ?
C25 Co1 C17 43.60(12) . . ?
C25 Co1 C33 118.8(2) . . ?
C25 Co1 C37 112.9(2) . . ?
C25 Co1 C34 146.7(3) . . ?
C25 Co1 C36 132.9(3) . . ?
C25 Co1 C35 170.8(3) . . ?
C33 Co1 C37 36.5(2) . . ?
C33 Co1 C34 37.8(3) . . ?
C33 Co1 C36 63.7(2) . . ?
C34 Co1 C37 63.8(3) . . ?
C36 Co1 C37 38.2(2) . . ?
C36 Co1 C34 66.9(3) . . ?
C35 Co1 C33 66.0(3) . . ?
C35 Co1 C37 65.7(2) . . ?
C35 Co1 C34 41.9(3) . . ?
C35 Co1 C36 40.4(3) . . ?
C24 O8 H8 109.5 . . ?
C32 O5 H5 109.5 . . ?
C16 O4 H4 109.5 . . ?
C1 O2 H2 109.5 . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C4 C5 C8 120.5(3) . . ?
C4 C5 C6 118.6(3) . . ?
C6 C5 C8 120.9(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C19 C18 C17 121.5(3) . . ?
C23 C18 C19 118.3(3) . . ?
C23 C18 C17 120.2(3) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 C15 119.0(3) . . ?
C15 C10 C9 119.3(3) . . ?
C10 C9 Co1 126.4(2) . . ?
C10 C9 C17 135.0(3) . . ?
C10 C9 C8 134.7(3) . . ?
C17 C9 Co1 68.44(19) . . ?
C17 C9 C8 90.0(3) . . ?
C8 C9 Co1 67.87(18) . . ?
C41 N1 C42 120.5(4) . . ?
C41 N1 C43 121.7(4) . . ?
C42 N1 C43 117.3(5) . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.1(3) . . ?
C22 C23 H23 119.4 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 C24 118.9(3) . . ?
C20 C21 C24 122.2(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C18 C17 Co1 128.6(2) . . ?
C18 C17 C9 134.4(3) . . ?
C18 C17 C25 135.0(3) . . ?
C9 C17 Co1 68.19(19) . . ?
C9 C17 C25 89.8(3) . . ?
C25 C17 Co1 68.09(19) . . ?
C5 C8 Co1 128.5(2) . . ?
C9 C8 Co1 68.58(19) . . ?
C9 C8 C5 134.2(3) . . ?
C25 C8 Co1 68.73(19) . . ?
C25 C8 C5 134.6(3) . . ?
C25 C8 C9 90.3(3) . . ?
C17 C25 Co1 68.31(19) . . ?
C8 C25 Co1 67.98(19) . . ?
C8 C25 C17 90.0(3) . . ?
C8 C25 C26 135.5(3) . . ?
C26 C25 Co1 126.0(2) . . ?
C26 C25 C17 134.2(3) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 118.5(3) . . ?
C7 C2 C1 121.8(3) . . ?
C31 C26 C25 119.9(3) . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 C31 119.2(3) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C12 C13 C16 119.6(3) . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 C16 121.5(3) . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
O7 C24 O8 123.5(3) . . ?
O7 C24 C21 123.2(3) . . ?
O8 C24 C21 113.3(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C2 C7 H7 120.3 . . ?
C6 C7 C2 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.5(4) . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 C32 121.1(3) . . ?
C28 C29 C32 119.5(4) . . ?
O4 C16 C13 113.3(3) . . ?
O3 C16 O4 123.0(3) . . ?
O3 C16 C13 123.7(3) . . ?
C40 N2 C38 120.2(7) . . ?
C40 N2 C39 129.4(8) . . ?
C39 N2 C38 110.4(8) . . ?
O1 C1 O2 123.9(4) . . ?
O1 C1 C2 122.9(4) . . ?
O2 C1 C2 113.2(4) . . ?
O10 C41 N1 127.0(4) . . ?
O10 C41 H41 116.5 . . ?
N1 C41 H41 116.5 . . ?
O5 C32 C29 114.2(4) . . ?
O6 C32 O5 123.1(4) . . ?
O6 C32 C29 122.7(4) . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Co1 C33 H33 123.4 . . ?
C37 C33 Co1 73.1(3) . . ?
C37 C33 H33 123.6 . . ?
C37 C33 C34 112.8(6) . . ?
C34 C33 Co1 71.4(3) . . ?
C34 C33 H33 123.6 . . ?
Co1 C37 H37 126.2 . . ?
C33 C37 Co1 70.4(3) . . ?
C33 C37 H37 125.1 . . ?
C33 C37 C36 109.8(6) . . ?
C36 C37 Co1 69.9(3) . . ?
C36 C37 H37 125.1 . . ?
Co1 C34 H34 125.1 . . ?
C33 C34 Co1 70.7(3) . . ?
C33 C34 H34 127.2 . . ?
C33 C34 C35 105.7(6) . . ?
C35 C34 Co1 68.7(3) . . ?
C35 C34 H34 127.2 . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
N1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Co1 C36 H36 126.0 . . ?
C37 C36 Co1 71.9(3) . . ?
C37 C36 H36 126.0 . . ?
C37 C36 C35 107.9(6) . . ?
C35 C36 Co1 69.4(3) . . ?
C35 C36 H36 126.0 . . ?
O9 C40 H40 116.1 . . ?
N2 C40 O9 127.7(7) . . ?
N2 C40 H40 116.1 . . ?
Co1 C35 H35 128.0 . . ?
C34 C35 Co1 69.5(3) . . ?
C34 C35 H35 128.0 . . ?
C36 C35 Co1 70.2(3) . . ?
C36 C35 C34 103.8(5) . . ?
C36 C35 H35 128.0 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 C9 C17 C18 -123.2(4) . . . . ?
Co1 C9 C17 C25 66.41(19) . . . . ?
Co1 C9 C8 C5 123.5(4) . . . . ?
Co1 C9 C8 C25 -66.94(19) . . . . ?
Co1 C17 C25 C8 66.21(19) . . . . ?
Co1 C17 C25 C26 -119.8(4) . . . . ?
Co1 C8 C25 C17 -66.51(19) . . . . ?
Co1 C8 C25 C26 119.6(4) . . . . ?
Co1 C25 C26 C31 113.9(3) . . . . ?
Co1 C25 C26 C27 -66.3(4) . . . . ?
Co1 C33 C37 C36 58.9(4) . . . . ?
Co1 C33 C34 C35 -60.1(4) . . . . ?
Co1 C37 C36 C35 60.4(4) . . . . ?
Co1 C34 C35 C36 -62.3(4) . . . . ?
Co1 C36 C35 C34 61.8(4) . . . . ?
C4 C5 C8 Co1 130.1(3) . . . . ?
C4 C5 C8 C9 33.0(6) . . . . ?
C4 C5 C8 C25 -132.3(4) . . . . ?
C4 C5 C6 C7 0.6(6) . . . . ?
C4 C3 C2 C7 0.8(6) . . . . ?
C4 C3 C2 C1 178.3(3) . . . . ?
C5 C4 C3 C2 -0.9(6) . . . . ?
C5 C8 C25 Co1 -123.7(4) . . . . ?
C5 C8 C25 C17 169.8(4) . . . . ?
C5 C8 C25 C26 -4.1(7) . . . . ?
C5 C6 C7 C2 -0.7(6) . . . . ?
C19 C18 C23 C22 -0.5(5) . . . . ?
C19 C18 C17 Co1 -46.8(5) . . . . ?
C19 C18 C17 C9 49.8(6) . . . . ?
C19 C18 C17 C25 -143.9(4) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C18 C17 C25 Co1 123.2(4) . . . . ?
C18 C17 C25 C8 -170.5(4) . . . . ?
C18 C17 C25 C26 3.5(7) . . . . ?
C10 C9 C17 Co1 120.5(4) . . . . ?
C10 C9 C17 C18 -2.8(7) . . . . ?
C10 C9 C17 C25 -173.1(4) . . . . ?
C10 C9 C8 Co1 -119.9(4) . . . . ?
C10 C9 C8 C5 3.5(7) . . . . ?
C10 C9 C8 C25 173.1(4) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C10 C15 C14 C13 -1.2(5) . . . . ?
C9 C10 C11 C12 177.5(3) . . . . ?
C9 C10 C15 C14 -176.6(3) . . . . ?
C9 C17 C25 Co1 -66.50(19) . . . . ?
C9 C17 C25 C8 -0.3(3) . . . . ?
C9 C17 C25 C26 173.7(4) . . . . ?
C9 C8 C25 Co1 66.80(19) . . . . ?
C9 C8 C25 C17 0.3(3) . . . . ?
C9 C8 C25 C26 -173.6(4) . . . . ?
C22 C21 C20 C19 1.2(5) . . . . ?
C22 C21 C24 O7 -7.8(6) . . . . ?
C22 C21 C24 O8 171.1(3) . . . . ?
C23 C18 C17 Co1 133.7(3) . . . . ?
C23 C18 C17 C9 -129.6(4) . . . . ?
C23 C18 C17 C25 36.7(6) . . . . ?
C23 C22 C21 C20 -1.3(5) . . . . ?
C23 C22 C21 C24 178.9(3) . . . . ?
C3 C4 C5 C8 178.6(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C3 C2 C7 C6 0.0(6) . . . . ?
C3 C2 C1 O1 -13.3(6) . . . . ?
C3 C2 C1 O2 166.6(4) . . . . ?
C21 C22 C23 C18 1.0(6) . . . . ?
C11 C10 C9 Co1 -62.4(4) . . . . ?
C11 C10 C9 C17 -157.7(4) . . . . ?
C11 C10 C9 C8 31.7(6) . . . . ?
C11 C10 C15 C14 3.4(5) . . . . ?
C15 C10 C9 Co1 117.6(3) . . . . ?
C15 C10 C9 C17 22.4(6) . . . . ?
C15 C10 C9 C8 -148.3(4) . . . . ?
C15 C10 C11 C12 -2.6(5) . . . . ?
C17 C18 C23 C22 178.9(3) . . . . ?
C17 C9 C8 Co1 66.65(19) . . . . ?
C17 C9 C8 C5 -169.9(4) . . . . ?
C17 C9 C8 C25 -0.3(3) . . . . ?
C17 C25 C26 C31 -152.1(4) . . . . ?
C17 C25 C26 C27 27.7(6) . . . . ?
C8 C5 C6 C7 -177.8(3) . . . . ?
C8 C9 C17 Co1 -66.12(19) . . . . ?
C8 C9 C17 C18 170.6(4) . . . . ?
C8 C9 C17 C25 0.3(3) . . . . ?
C8 C25 C26 C31 19.4(6) . . . . ?
C8 C25 C26 C27 -160.8(4) . . . . ?
C25 C26 C31 C30 -176.3(3) . . . . ?
C25 C26 C27 C28 177.6(3) . . . . ?
C26 C31 C30 C29 -1.3(6) . . . . ?
C31 C26 C27 C28 -2.6(6) . . . . ?
C31 C30 C29 C28 -2.5(6) . . . . ?
C31 C30 C29 C32 174.5(4) . . . . ?
C20 C19 C18 C23 0.4(5) . . . . ?
C20 C19 C18 C17 -179.0(3) . . . . ?
C20 C21 C24 O7 172.5(4) . . . . ?
C20 C21 C24 O8 -8.7(5) . . . . ?
C6 C5 C8 Co1 -51.5(5) . . . . ?
C6 C5 C8 C9 -148.6(4) . . . . ?
C6 C5 C8 C25 46.1(6) . . . . ?
C30 C29 C32 O5 -10.1(6) . . . . ?
C30 C29 C32 O6 171.6(5) . . . . ?
C12 C13 C14 C15 -1.9(5) . . . . ?
C12 C13 C16 O4 164.4(4) . . . . ?
C12 C13 C16 O3 -13.2(7) . . . . ?
C24 C21 C20 C19 -179.0(3) . . . . ?
C14 C13 C12 C11 2.7(6) . . . . ?
C14 C13 C16 O4 -15.6(5) . . . . ?
C14 C13 C16 O3 166.8(5) . . . . ?
C7 C2 C1 O1 164.1(4) . . . . ?
C7 C2 C1 O2 -15.9(6) . . . . ?
C28 C29 C32 O5 166.9(4) . . . . ?
C28 C29 C32 O6 -11.4(8) . . . . ?
C27 C26 C31 C30 3.8(5) . . . . ?
C27 C28 C29 C30 3.7(6) . . . . ?
C27 C28 C29 C32 -173.3(4) . . . . ?
C29 C28 C27 C26 -1.2(6) . . . . ?
C16 C13 C12 C11 -177.2(3) . . . . ?
C16 C13 C14 C15 178.1(3) . . . . ?
C1 C2 C7 C6 -177.4(3) . . . . ?
C42 N1 C41 O10 4.5(9) . . . . ?
C33 C37 C36 Co1 -59.2(4) . . . . ?
C33 C37 C36 C35 1.1(7) . . . . ?
C33 C34 C35 Co1 61.5(4) . . . . ?
C33 C34 C35 C36 -0.9(6) . . . . ?
C37 C33 C34 Co1 61.8(5) . . . . ?
C37 C33 C34 C35 1.7(7) . . . . ?
C37 C36 C35 Co1 -62.0(4) . . . . ?
C37 C36 C35 C34 -0.1(6) . . . . ?
C34 C33 C37 Co1 -60.8(4) . . . . ?
C34 C33 C37 C36 -1.8(7) . . . . ?
C43 N1 C41 O10 176.0(5) . . . . ?
C38 N2 C40 O9 0.9(13) . . . . ?
C39 N2 C40 O9 -178.3(9) . . . . ?

_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 0.500 0.500 0.000 67.3 17.1 ?
2 0.500 0.000 0.500 67.3 17.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.245
_oxdiff_exptl_absorpt_empirical_full_min 0.773
####################################################################### 
# 
# 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_UPC-HOF-13
_database_code_depnum_ccdc_archive 'CCDC 2376497'
loop_
_audit_author_name
_audit_author_address
'Xiaokang Wang'
;China University of Petroluem(East China)
China
;
_audit_update_record             
;
2025-03-05 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
_audit_creation_date             2025-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H25 Co O8, 2(C3 H7 N O)'
_chemical_formula_sum            'C43 H39 Co N2 O10'
_chemical_formula_weight         802.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Co'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.4687(5)
_cell_length_b                   13.0070(6)
_cell_length_c                   14.1101(5)
_cell_angle_alpha                74.105(4)
_cell_angle_beta                 88.003(3)
_cell_angle_gamma                71.393(4)
_cell_volume                     1915.37(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6162
_cell_measurement_temperature    294.2(3)
_cell_measurement_theta_max      70.4780
_cell_measurement_theta_min      3.7220
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    4.039
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish brown'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14237
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.576
_diffrn_reflns_theta_min         3.732
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.2(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  -9.00   1.00    1.09    --    0.00 -43.00 148.00   63
  2  ω    -22.00   5.00   1.00    1.09    --    0.00 -43.00 148.00   27
  3  ω    -16.00  59.00   1.00    4.37    --   53.63 -43.00 148.00   75
  4  ω     30.00 101.00   1.00    4.37    --   53.63  43.00 -60.00   71
  5  ω     45.00  93.00   1.00    4.37    --  107.26 -43.00 148.00   48
  6  ω     91.00 178.00   1.00    4.37    --  107.26  43.00 -60.00   87
  7  ω    -16.00  25.00   1.00    1.09    --    0.00  43.00 -60.00   41
  8  ω    -16.00  11.00   1.00    1.09    --    0.00 -77.00  60.00   27
  9  ω    -21.00  30.00   1.00    1.09    --    0.00 -77.00 -90.00   51
 10  ω     24.00  74.00   1.00    4.37    --   53.63 -38.00  30.00   50
 11  ω    -14.00  70.00   1.00    4.37    --   53.63 -57.00   0.00   84
 12  ω     32.00  89.00   1.00    4.37    --   53.63-125.00   0.00   57
 13  ω     53.00  80.00   1.00    4.37    --   53.63-125.00-120.00   27
 14  ω     39.00 102.00   1.00    4.37    --   53.63-125.00-180.00   63
 15  ω     58.00 122.00   1.00    4.37    --   53.63  70.00 -49.92   64
 16  ω     73.00 116.00   1.00    4.37    --   53.63  57.00-150.00   43
 17  ω     -6.00  20.00   1.00    4.37    --   53.63 -38.00  30.00   26
 18  ω    108.00 163.00   1.00    4.37    --  107.26 111.00-150.00   55
 19  ω     83.00 174.00   1.00    4.37    --  107.26  38.00-150.00   91
 20  ω     39.00 105.00   1.00    4.37    --  107.26-111.00-180.00   66
 21  ω    111.00 175.00   1.00    4.37    --  107.26  77.00 150.00   64
 22  ω     35.00  81.00   1.00    4.37    --  107.26 -91.00-180.00   46
 23  ω     80.00 129.00   1.00    4.37    --  107.26-178.00  90.00   49
 24  ω    153.00 178.00   1.00    4.37    --  107.26  50.00 -90.00   25
 25  ω     84.00 124.00   1.00    4.37    --  107.26  50.00 -90.00   40
 26  ω     53.00 101.00   1.00    4.37    --  107.26 -91.00  30.00   48
 27  ω     80.00 106.00   1.00    4.37    --  107.26-111.00 120.00   26
 28  ω    121.00 151.00   1.00    4.37    --  107.26-178.00  60.00   30
 29  ω     60.00 101.00   1.00    4.37    --  107.26-178.00  60.00   41
 30  ω     76.00 102.00   1.00    4.37    --  107.26-178.00 -30.00   26
 31  ω    116.00 150.00   1.00    4.37    --  107.26-178.00 -30.00   34
 32  ω     82.00 108.00   1.00    4.37    --  107.26-111.00   0.00   26
 33  ω     41.00 130.00   1.00    4.37    --  107.26 -63.00-150.00   89
 34  ω    104.00 175.00   1.00    4.37    --  107.26 111.00-120.00   71
 35  ω    120.00 166.00   1.00    4.37    --  107.26 111.00-180.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0614610000
_diffrn_orient_matrix_UB_12      0.0907200000
_diffrn_orient_matrix_UB_13      -0.0439529000
_diffrn_orient_matrix_UB_21      0.0987809000
_diffrn_orient_matrix_UB_22      -0.0848560000
_diffrn_orient_matrix_UB_23      -0.0422856000
_diffrn_orient_matrix_UB_31      -0.0813689000
_diffrn_orient_matrix_UB_32      0.0385975000
_diffrn_orient_matrix_UB_33      -0.0959702000
_diffrn_oxdiff_ac3_digest_hkl    410090820b25769637a838b51d520628707e1f
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6031
_reflns_number_total             7199
_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       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.038
_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)+(0.0464P)²+0.7873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1160
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C14(H14), C28(H28), C20(H20), C27(H27), C15(H15), C6(H6A), C23(H23),
  C11(H11), C3(H3), C12(H12), C4(H4A), C19(H19), C31(H31), C7(H7), C30(H30),
 C34(H34), C38(H38), C35(H35), C33(H33), C37(H37), C36(H36), C41(H41)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C43(H43A,H43B,H43C), C42(H42A,H42B,
 H42C)
2.c Idealised tetrahedral OH refined as rotating group:
 O6(H6), O8(H8), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.15809(3) 0.13195(3) 0.55787(3) 0.03798(12) Uani 1 1 d . . . . .
O7 O -0.27770(16) 0.54852(19) 0.81134(15) 0.0588(6) Uani 1 1 d . . . . .
O6 O -0.50250(17) 0.3999(2) 0.29495(15) 0.0643(6) Uani 1 1 d . . . . .
H6 H -0.564750 0.414862 0.260140 0.096 Uiso 1 1 calc R U . . .
O3 O 0.3700(2) 0.0148(2) 0.06177(16) 0.0712(7) Uani 1 1 d . . . . .
O4 O 0.5378(2) 0.0514(2) 0.09617(17) 0.0694(7) Uani 1 1 d . . . . .
O8 O -0.09983(17) 0.5269(2) 0.88352(16) 0.0685(7) Uani 1 1 d . . . . .
H8 H -0.145323 0.553122 0.923208 0.103 Uiso 1 1 calc R U . . .
O2 O 0.76940(19) 0.1733(2) 0.69409(18) 0.0718(7) Uani 1 1 d . . . . .
H2 H 0.819324 0.168505 0.736596 0.108 Uiso 1 1 calc R U . . .
O9 O 0.2310(2) 0.3833(2) 0.99187(17) 0.0763(7) Uani 1 1 d . . . . .
O1 O 0.6629(2) 0.3313(2) 0.73147(18) 0.0782(7) Uani 1 1 d . . . . .
C21 C -0.0582(2) 0.2931(2) 0.39968(17) 0.0348(5) Uani 1 1 d . . . . .
O5 O -0.4158(2) 0.4157(3) 0.15119(16) 0.0836(8) Uani 1 1 d . . . . .
C13 C 0.2517(2) 0.1789(2) 0.34803(17) 0.0377(5) Uani 1 1 d . . . . .
C32 C 0.1019(2) 0.2979(2) 0.53431(17) 0.0356(5) Uani 1 1 d . . . . .
C8 C 0.2300(2) 0.2549(2) 0.51065(17) 0.0365(5) Uani 1 1 d . . . . .
C29 C 0.0372(2) 0.3569(2) 0.60539(17) 0.0359(5) Uani 1 1 d . . . . .
C22 C -0.1635(2) 0.2848(2) 0.44937(18) 0.0391(5) Uani 1 1 d . . . . .
H22 H -0.157533 0.255920 0.517689 0.047 Uiso 1 1 calc R U . . .
C24 C 0.0618(2) 0.2658(2) 0.45160(17) 0.0354(5) Uani 1 1 d . . . . .
C14 C 0.1954(2) 0.1269(2) 0.29711(18) 0.0424(6) Uani 1 1 d . . . . .
H14 H 0.119074 0.119393 0.315069 0.051 Uiso 1 1 calc R U . . .
C18 C -0.2874(2) 0.3597(2) 0.29731(18) 0.0396(6) Uani 1 1 d . . . . .
C26 C -0.0924(2) 0.4639(2) 0.74202(18) 0.0396(6) Uani 1 1 d . . . . .
N1 N 0.4246(2) 0.3194(3) 0.94629(19) 0.0653(7) Uani 1 1 d . . . . .
C16 C 0.1905(2) 0.2230(2) 0.42790(17) 0.0363(5) Uani 1 1 d . . . . .
C28 C -0.0857(2) 0.4231(2) 0.58600(18) 0.0397(6) Uani 1 1 d . . . . .
H28 H -0.125151 0.433042 0.526094 0.048 Uiso 1 1 calc R U . . .
C20 C -0.0703(2) 0.3353(2) 0.29690(18) 0.0428(6) Uani 1 1 d . . . . .
H20 H -0.001445 0.341331 0.261843 0.051 Uiso 1 1 calc R U . . .
C27 C -0.1504(2) 0.4743(2) 0.65400(18) 0.0411(6) Uani 1 1 d . . . . .
H27 H -0.233439 0.516071 0.640584 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3473(2) 0.2576(2) 0.54737(17) 0.0378(5) Uani 1 1 d . . . . .
C15 C 0.2521(2) 0.0870(2) 0.22070(18) 0.0448(6) Uani 1 1 d . . . . .
H15 H 0.213274 0.053391 0.187196 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3530(2) 0.3522(2) 0.57191(19) 0.0437(6) Uani 1 1 d . . . . .
H6A H 0.283568 0.416187 0.560040 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5633(2) 0.2600(3) 0.63197(18) 0.0446(6) Uani 1 1 d . . . . .
C23 C -0.2765(2) 0.3186(2) 0.39900(18) 0.0409(6) Uani 1 1 d . . . . .
H23 H -0.345839 0.313622 0.433778 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4223(2) 0.1486(2) 0.24271(18) 0.0451(6) Uani 1 1 d . . . . .
H11 H 0.498358 0.156378 0.224229 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5617(2) 0.1665(3) 0.6029(2) 0.0495(7) Uani 1 1 d . . . . .
H3 H 0.632880 0.104463 0.611704 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3665(2) 0.0964(2) 0.19306(18) 0.0432(6) Uani 1 1 d . . . . .
C25 C -0.1660(2) 0.5171(2) 0.81502(19) 0.0456(6) Uani 1 1 d . . . . .
C12 C 0.3659(2) 0.1888(2) 0.31917(18) 0.0434(6) Uani 1 1 d . . . . .
H12 H 0.404717 0.223139 0.351953 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4551(2) 0.1652(2) 0.56108(19) 0.0450(6) Uani 1 1 d . . . . .
H4A H 0.455253 0.102257 0.541887 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4266(3) 0.0514(3) 0.11148(19) 0.0505(7) Uani 1 1 d . . . . .
C19 C -0.1833(2) 0.3680(2) 0.24680(18) 0.0451(6) Uani 1 1 d . . . . .
H19 H -0.189735 0.395976 0.178393 0.054 Uiso 1 1 calc R U . . .
O10 O -0.0810(2) 0.1563(3) 0.8366(2) 0.1040(10) Uani 1 1 d . . . . .
C31 C 0.0322(2) 0.4020(2) 0.76056(19) 0.0464(7) Uani 1 1 d . . . . .
H31 H 0.073005 0.397454 0.818127 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4592(2) 0.3536(3) 0.6134(2) 0.0476(6) Uani 1 1 d . . . . .
H7 H 0.460556 0.418245 0.628944 0.057 Uiso 1 1 calc R U . . .
C17 C -0.4068(2) 0.3944(3) 0.2396(2) 0.0486(7) Uani 1 1 d . . . . .
C30 C 0.0957(2) 0.3472(2) 0.69420(19) 0.0456(6) Uani 1 1 d . . . . .
H30 H 0.178075 0.303437 0.708650 0.055 Uiso 1 1 calc R U . . .
C1 C 0.6701(3) 0.2604(3) 0.6906(2) 0.0553(7) Uani 1 1 d . . . . .
C34 C 0.2506(3) 0.0160(3) 0.6838(2) 0.0630(8) Uani 1 1 d . . . . .
H34 H 0.311552 0.023883 0.720317 0.076 Uiso 1 1 calc R U . . .
C38 C 0.3425(3) 0.3673(3) 1.0011(2) 0.0666(9) Uani 1 1 d . . . . .
H38 H 0.369955 0.390878 1.050148 0.080 Uiso 1 1 calc R U . . .
C35 C 0.2696(3) -0.0331(3) 0.6067(3) 0.0695(9) Uani 1 1 d . . . . .
H35 H 0.345104 -0.064263 0.582258 0.083 Uiso 1 1 calc R U . . .
C33 C 0.1246(4) 0.0516(3) 0.6975(3) 0.0728(10) Uani 1 1 d . . . . .
H33 H 0.087213 0.087021 0.744871 0.087 Uiso 1 1 calc R U . . .
C37 C 0.0646(4) 0.0253(3) 0.6288(3) 0.0848(12) Uani 1 1 d . . . . .
H37 H -0.019931 0.039931 0.621622 0.102 Uiso 1 1 calc R U . . .
N2 N -0.0397(3) 0.1979(4) 0.9729(2) 0.1045(13) Uani 1 1 d . . . . .
C36 C 0.1536(4) -0.0272(3) 0.5723(3) 0.0859(13) Uani 1 1 d . . . . .
H36 H 0.138772 -0.053722 0.520547 0.103 Uiso 1 1 calc R U . . .
C41 C -0.1121(3) 0.2119(4) 0.8958(3) 0.0843(12) Uani 1 1 d . . . . .
H41 H -0.189673 0.266200 0.886449 0.101 Uiso 1 1 calc R U . . .
C40 C 0.3864(4) 0.2851(4) 0.8667(3) 0.0880(13) Uani 1 1 d . . . . .
H40A H 0.311181 0.268082 0.881839 0.132 Uiso 1 1 calc R U . . .
H40B H 0.449331 0.219178 0.858582 0.132 Uiso 1 1 calc R U . . .
H40C H 0.373268 0.345162 0.806671 0.132 Uiso 1 1 calc R U . . .
C39 C 0.5538(3) 0.3085(4) 0.9582(3) 0.0854(12) Uani 1 1 d . . . . .
H39A H 0.576506 0.356538 0.900991 0.128 Uiso 1 1 calc R U . . .
H39B H 0.603659 0.231519 0.965647 0.128 Uiso 1 1 calc R U . . .
H39C H 0.566637 0.330306 1.015683 0.128 Uiso 1 1 calc R U . . .
C43 C 0.0866(5) 0.1238(7) 0.9836(4) 0.180(3) Uani 1 1 d . . . . .
H43A H 0.095403 0.057927 1.037941 0.271 Uiso 1 1 calc R U . . .
H43B H 0.140369 0.162660 0.995959 0.271 Uiso 1 1 calc R U . . .
H43C H 0.107729 0.101538 0.924115 0.271 Uiso 1 1 calc R U . . .
C42 C -0.0799(7) 0.2607(6) 1.0440(4) 0.173(3) Uani 1 1 d . . . . .
H42A H -0.160103 0.314934 1.022997 0.259 Uiso 1 1 calc R U . . .
H42B H -0.022741 0.299147 1.049621 0.259 Uiso 1 1 calc R U . . .
H42C H -0.083833 0.209909 1.106941 0.259 Uiso 1 1 calc R U . . .
H4 H 0.570(6) 0.028(6) 0.039(5) 0.21(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C32 1.980(2) . ?
Co1 C8 1.975(3) . ?
Co1 C24 1.990(2) . ?
Co1 C16 1.987(3) . ?
Co1 C34 2.049(3) . ?
Co1 C35 2.054(3) . ?
Co1 C33 2.049(3) . ?
Co1 C37 2.047(4) . ?
Co1 C36 2.041(3) . ?
O7 C25 1.212(3) . ?
O6 H6 0.8200 . ?
O6 C17 1.319(3) . ?
O3 C9 1.246(3) . ?
O4 C9 1.285(3) . ?
O4 H4 0.96(7) . ?
O8 H8 0.8200 . ?
O8 C25 1.307(3) . ?
O2 H2 0.8200 . ?
O2 C1 1.317(4) . ?
O9 C38 1.234(4) . ?
O1 C1 1.196(4) . ?
C21 C22 1.395(3) . ?
C21 C24 1.474(3) . ?
C21 C20 1.398(3) . ?
O5 C17 1.202(3) . ?
C13 C14 1.402(3) . ?
C13 C16 1.461(3) . ?
C13 C12 1.394(3) . ?
C32 C8 1.458(3) . ?
C32 C29 1.466(3) . ?
C32 C24 1.474(3) . ?
C8 C16 1.470(3) . ?
C8 C5 1.473(3) . ?
C29 C28 1.389(3) . ?
C29 C30 1.398(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(3) . ?
C24 C16 1.465(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(3) . ?
C18 C23 1.382(4) . ?
C18 C19 1.387(4) . ?
C18 C17 1.492(3) . ?
C26 C27 1.382(3) . ?
C26 C25 1.486(3) . ?
C26 C31 1.392(3) . ?
N1 C38 1.309(4) . ?
N1 C40 1.445(4) . ?
N1 C39 1.454(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.378(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.382(3) . ?
C27 H27 0.9300 . ?
C5 C6 1.388(3) . ?
C5 C4 1.397(3) . ?
C15 H15 0.9300 . ?
C15 C10 1.389(4) . ?
C6 H6A 0.9300 . ?
C6 C7 1.376(3) . ?
C2 C3 1.391(4) . ?
C2 C7 1.377(4) . ?
C2 C1 1.504(4) . ?
C23 H23 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.389(4) . ?
C11 C12 1.379(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C10 C9 1.483(3) . ?
C12 H12 0.9300 . ?
C4 H4A 0.9300 . ?
C19 H19 0.9300 . ?
O10 C41 1.222(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.379(3) . ?
C7 H7 0.9300 . ?
C30 H30 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.384(4) . ?
C34 C33 1.394(5) . ?
C38 H38 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.403(5) . ?
C33 H33 0.9300 . ?
C33 C37 1.381(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.394(6) . ?
N2 C41 1.328(5) . ?
N2 C43 1.447(6) . ?
N2 C42 1.436(6) . ?
C36 H36 0.9300 . ?
C41 H41 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
C32 Co1 C24 43.60(9) . . ?
C32 Co1 C16 63.03(10) . . ?
C32 Co1 C34 125.47(12) . . ?
C32 Co1 C35 158.89(13) . . ?
C32 Co1 C33 111.60(13) . . ?
C32 Co1 C37 125.98(15) . . ?
C32 Co1 C36 160.45(15) . . ?
C8 Co1 C32 43.28(9) . . ?
C8 Co1 C24 63.13(10) . . ?
C8 Co1 C16 43.56(9) . . ?
C8 Co1 C34 111.72(12) . . ?
C8 Co1 C35 120.64(13) . . ?
C8 Co1 C33 130.97(14) . . ?
C8 Co1 C37 166.83(16) . . ?
C8 Co1 C36 152.79(16) . . ?
C24 Co1 C34 168.71(12) . . ?
C24 Co1 C35 151.76(12) . . ?
C24 Co1 C33 134.98(12) . . ?
C24 Co1 C37 115.83(12) . . ?
C24 Co1 C36 122.97(12) . . ?
C16 Co1 C24 43.23(9) . . ?
C16 Co1 C34 140.45(12) . . ?
C16 Co1 C35 117.33(12) . . ?
C16 Co1 C33 174.07(13) . . ?
C16 Co1 C37 145.32(14) . . ?
C16 Co1 C36 119.50(14) . . ?
C34 Co1 C35 39.41(13) . . ?
C33 Co1 C34 39.77(13) . . ?
C33 Co1 C35 66.63(14) . . ?
C37 Co1 C34 66.65(14) . . ?
C37 Co1 C35 67.12(16) . . ?
C37 Co1 C33 39.41(16) . . ?
C36 Co1 C34 66.52(14) . . ?
C36 Co1 C35 40.08(15) . . ?
C36 Co1 C33 66.42(17) . . ?
C36 Co1 C37 39.87(17) . . ?
C17 O6 H6 109.5 . . ?
C9 O4 H4 114(4) . . ?
C25 O8 H8 109.5 . . ?
C1 O2 H2 109.5 . . ?
C22 C21 C24 122.6(2) . . ?
C22 C21 C20 117.8(2) . . ?
C20 C21 C24 119.5(2) . . ?
C14 C13 C16 120.5(2) . . ?
C12 C13 C14 118.2(2) . . ?
C12 C13 C16 121.2(2) . . ?
C8 C32 Co1 68.19(14) . . ?
C8 C32 C29 135.5(2) . . ?
C8 C32 C24 90.11(17) . . ?
C29 C32 Co1 124.42(18) . . ?
C29 C32 C24 134.3(2) . . ?
C24 C32 Co1 68.57(13) . . ?
C32 C8 Co1 68.53(14) . . ?
C32 C8 C16 90.15(17) . . ?
C32 C8 C5 133.9(2) . . ?
C16 C8 Co1 68.66(14) . . ?
C16 C8 C5 135.5(2) . . ?
C5 C8 Co1 126.24(18) . . ?
C28 C29 C32 120.1(2) . . ?
C28 C29 C30 118.2(2) . . ?
C30 C29 C32 121.7(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C24 Co1 131.74(19) . . ?
C21 C24 C32 134.0(2) . . ?
C32 C24 Co1 67.83(13) . . ?
C16 C24 Co1 68.28(13) . . ?
C16 C24 C21 134.6(2) . . ?
C16 C24 C32 89.73(17) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C23 C18 C19 118.9(2) . . ?
C23 C18 C17 122.4(2) . . ?
C19 C18 C17 118.7(2) . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 C31 119.1(2) . . ?
C31 C26 C25 122.0(2) . . ?
C38 N1 C40 120.1(3) . . ?
C38 N1 C39 121.1(3) . . ?
C40 N1 C39 118.5(3) . . ?
C13 C16 Co1 126.04(18) . . ?
C13 C16 C8 135.3(2) . . ?
C13 C16 C24 134.3(2) . . ?
C8 C16 Co1 67.78(14) . . ?
C24 C16 Co1 68.49(14) . . ?
C24 C16 C8 90.01(17) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.1(2) . . ?
C27 C28 H28 119.4 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 H20 119.6 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C6 C5 C8 120.4(2) . . ?
C6 C5 C4 117.8(2) . . ?
C4 C5 C8 121.8(2) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C10 120.8(2) . . ?
C10 C15 H15 119.6 . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6A 119.2 . . ?
C3 C2 C1 122.9(3) . . ?
C7 C2 C3 118.9(2) . . ?
C7 C2 C1 117.9(3) . . ?
C22 C23 C18 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C15 C10 C9 119.9(2) . . ?
C11 C10 C15 118.9(2) . . ?
C11 C10 C9 121.2(2) . . ?
O7 C25 O8 122.9(2) . . ?
O7 C25 C26 122.9(2) . . ?
O8 C25 C26 114.2(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 120.9(2) . . ?
C11 C12 H12 119.5 . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4A 119.7 . . ?
O3 C9 O4 122.8(2) . . ?
O3 C9 C10 120.1(3) . . ?
O4 C9 C10 117.0(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.5(2) . . ?
C30 C31 H31 119.8 . . ?
C6 C7 C2 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O6 C17 C18 113.5(2) . . ?
O5 C17 O6 122.9(2) . . ?
O5 C17 C18 123.6(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
O2 C1 C2 112.8(3) . . ?
O1 C1 O2 124.4(3) . . ?
O1 C1 C2 122.8(3) . . ?
Co1 C34 H34 125.2 . . ?
C35 C34 Co1 70.47(18) . . ?
C35 C34 H34 125.8 . . ?
C35 C34 C33 108.4(3) . . ?
C33 C34 Co1 70.10(18) . . ?
C33 C34 H34 125.8 . . ?
O9 C38 N1 124.2(3) . . ?
O9 C38 H38 117.9 . . ?
N1 C38 H38 117.9 . . ?
Co1 C35 H35 125.6 . . ?
C34 C35 Co1 70.12(18) . . ?
C34 C35 H35 126.4 . . ?
C34 C35 C36 107.2(3) . . ?
C36 C35 Co1 69.45(19) . . ?
C36 C35 H35 126.4 . . ?
Co1 C33 H33 125.4 . . ?
C34 C33 Co1 70.13(19) . . ?
C34 C33 H33 125.8 . . ?
C37 C33 Co1 70.2(2) . . ?
C37 C33 C34 108.4(3) . . ?
C37 C33 H33 125.8 . . ?
Co1 C37 H37 125.2 . . ?
C33 C37 Co1 70.4(2) . . ?
C33 C37 H37 126.2 . . ?
C33 C37 C36 107.7(3) . . ?
C36 C37 Co1 69.8(2) . . ?
C36 C37 H37 126.2 . . ?
C41 N2 C43 120.2(4) . . ?
C41 N2 C42 121.9(4) . . ?
C42 N2 C43 117.7(4) . . ?
Co1 C36 H36 125.0 . . ?
C35 C36 Co1 70.5(2) . . ?
C35 C36 H36 125.8 . . ?
C37 C36 Co1 70.3(2) . . ?
C37 C36 C35 108.3(3) . . ?
C37 C36 H36 125.8 . . ?
O10 C41 N2 122.7(4) . . ?
O10 C41 H41 118.6 . . ?
N2 C41 H41 118.6 . . ?
N1 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
N1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C43 H43A 109.5 . . ?
N2 C43 H43B 109.5 . . ?
N2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 C32 C8 C16 66.92(14) . . . . ?
Co1 C32 C8 C5 -120.2(3) . . . . ?
Co1 C32 C29 C28 -111.4(2) . . . . ?
Co1 C32 C29 C30 67.7(3) . . . . ?
Co1 C32 C24 C21 127.3(3) . . . . ?
Co1 C32 C24 C16 -66.57(14) . . . . ?
Co1 C8 C16 C13 -119.4(3) . . . . ?
Co1 C8 C16 C24 66.66(14) . . . . ?
Co1 C8 C5 C6 -131.5(2) . . . . ?
Co1 C8 C5 C4 46.9(3) . . . . ?
Co1 C24 C16 C13 119.9(3) . . . . ?
Co1 C24 C16 C8 -66.01(14) . . . . ?
Co1 C34 C35 C36 -59.8(2) . . . . ?
Co1 C34 C33 C37 60.0(3) . . . . ?
Co1 C35 C36 C37 -60.4(3) . . . . ?
Co1 C33 C37 C36 60.1(3) . . . . ?
Co1 C37 C36 C35 60.5(3) . . . . ?
C21 C22 C23 C18 1.3(4) . . . . ?
C21 C24 C16 Co1 -127.8(3) . . . . ?
C21 C24 C16 C13 -7.9(5) . . . . ?
C21 C24 C16 C8 166.1(3) . . . . ?
C21 C20 C19 C18 -0.1(4) . . . . ?
C13 C14 C15 C10 0.6(4) . . . . ?
C32 C8 C16 Co1 -66.80(14) . . . . ?
C32 C8 C16 C13 173.8(3) . . . . ?
C32 C8 C16 C24 -0.1(2) . . . . ?
C32 C8 C5 C6 -37.2(4) . . . . ?
C32 C8 C5 C4 141.2(3) . . . . ?
C32 C29 C28 C27 176.4(2) . . . . ?
C32 C29 C30 C31 -178.9(3) . . . . ?
C32 C24 C16 Co1 66.15(14) . . . . ?
C32 C24 C16 C13 -173.9(3) . . . . ?
C32 C24 C16 C8 0.1(2) . . . . ?
C8 C32 C29 C28 155.5(3) . . . . ?
C8 C32 C29 C30 -25.5(5) . . . . ?
C8 C32 C24 Co1 66.43(14) . . . . ?
C8 C32 C24 C21 -166.3(3) . . . . ?
C8 C32 C24 C16 -0.1(2) . . . . ?
C8 C5 C6 C7 175.0(2) . . . . ?
C8 C5 C4 C3 -174.9(2) . . . . ?
C29 C32 C8 Co1 117.5(3) . . . . ?
C29 C32 C8 C16 -175.6(3) . . . . ?
C29 C32 C8 C5 -2.7(5) . . . . ?
C29 C32 C24 Co1 -117.7(3) . . . . ?
C29 C32 C24 C21 9.6(5) . . . . ?
C29 C32 C24 C16 175.7(3) . . . . ?
C29 C28 C27 C26 2.3(4) . . . . ?
C22 C21 C24 Co1 50.1(3) . . . . ?
C22 C21 C24 C32 -49.0(4) . . . . ?
C22 C21 C24 C16 150.6(3) . . . . ?
C22 C21 C20 C19 0.4(4) . . . . ?
C24 C21 C22 C23 175.3(2) . . . . ?
C24 C21 C20 C19 -176.0(2) . . . . ?
C24 C32 C8 Co1 -66.78(14) . . . . ?
C24 C32 C8 C16 0.1(2) . . . . ?
C24 C32 C8 C5 173.0(3) . . . . ?
C24 C32 C29 C28 -18.6(4) . . . . ?
C24 C32 C29 C30 160.5(3) . . . . ?
C14 C13 C16 Co1 67.5(3) . . . . ?
C14 C13 C16 C8 161.6(3) . . . . ?
C14 C13 C16 C24 -26.9(4) . . . . ?
C14 C13 C12 C11 -0.1(4) . . . . ?
C14 C15 C10 C11 -1.1(4) . . . . ?
C14 C15 C10 C9 179.1(3) . . . . ?
C26 C31 C30 C29 2.7(5) . . . . ?
C16 C13 C14 C15 178.9(2) . . . . ?
C16 C13 C12 C11 -179.0(2) . . . . ?
C16 C8 C5 C6 132.6(3) . . . . ?
C16 C8 C5 C4 -49.0(4) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C20 C21 C24 Co1 -133.7(2) . . . . ?
C20 C21 C24 C32 127.2(3) . . . . ?
C20 C21 C24 C16 -33.1(4) . . . . ?
C27 C26 C25 O7 15.9(4) . . . . ?
C27 C26 C25 O8 -164.1(3) . . . . ?
C27 C26 C31 C30 -3.0(4) . . . . ?
C5 C8 C16 Co1 120.5(3) . . . . ?
C5 C8 C16 C13 1.1(5) . . . . ?
C5 C8 C16 C24 -172.8(3) . . . . ?
C5 C6 C7 C2 -0.2(4) . . . . ?
C15 C10 C9 O3 6.7(4) . . . . ?
C15 C10 C9 O4 -172.7(3) . . . . ?
C6 C5 C4 C3 3.6(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C23 C18 C19 C20 0.4(4) . . . . ?
C23 C18 C17 O6 10.7(4) . . . . ?
C23 C18 C17 O5 -169.5(3) . . . . ?
C11 C10 C9 O3 -173.1(3) . . . . ?
C11 C10 C9 O4 7.5(4) . . . . ?
C3 C2 C7 C6 3.7(4) . . . . ?
C3 C2 C1 O2 12.8(4) . . . . ?
C3 C2 C1 O1 -165.3(3) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C25 C26 C27 C28 -178.0(3) . . . . ?
C25 C26 C31 C30 175.4(3) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C12 C13 C16 Co1 -113.6(3) . . . . ?
C12 C13 C16 C8 -19.6(5) . . . . ?
C12 C13 C16 C24 151.9(3) . . . . ?
C12 C11 C10 C15 1.0(4) . . . . ?
C12 C11 C10 C9 -179.2(3) . . . . ?
C4 C5 C6 C7 -3.5(4) . . . . ?
C19 C18 C23 C22 -0.9(4) . . . . ?
C19 C18 C17 O6 -170.0(3) . . . . ?
C19 C18 C17 O5 9.8(4) . . . . ?
C31 C26 C27 C28 0.6(4) . . . . ?
C31 C26 C25 O7 -162.6(3) . . . . ?
C31 C26 C25 O8 17.4(4) . . . . ?
C7 C2 C3 C4 -3.6(4) . . . . ?
C7 C2 C1 O2 -172.5(3) . . . . ?
C7 C2 C1 O1 9.4(4) . . . . ?
C17 C18 C23 C22 178.4(2) . . . . ?
C17 C18 C19 C20 -179.0(3) . . . . ?
C30 C29 C28 C27 -2.7(4) . . . . ?
C1 C2 C3 C4 171.1(3) . . . . ?
C1 C2 C7 C6 -171.2(3) . . . . ?
C34 C35 C36 Co1 60.2(2) . . . . ?
C34 C35 C36 C37 -0.2(4) . . . . ?
C34 C33 C37 Co1 -60.0(2) . . . . ?
C34 C33 C37 C36 0.2(4) . . . . ?
C35 C34 C33 Co1 -60.3(2) . . . . ?
C35 C34 C33 C37 -0.3(4) . . . . ?
C33 C34 C35 Co1 60.1(2) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C33 C37 C36 Co1 -60.5(3) . . . . ?
C33 C37 C36 C35 0.0(4) . . . . ?
C40 N1 C38 O9 2.3(6) . . . . ?
C39 N1 C38 O9 176.8(4) . . . . ?
C43 N2 C41 O10 7.2(8) . . . . ?
C42 N2 C41 O10 -177.3(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 0.253 0.871 0.889 19.7 0.3 ?
2 0.747 0.129 0.111 19.7 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.526
_oxdiff_exptl_absorpt_empirical_full_min 0.681
