# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_cu_240517myl1_0m
_database_code_depnum_ccdc_archive 'CCDC 2362124'
loop_
_audit_author_name
_audit_author_address
'shuxin cui'
;mdjnenu
China
;
_audit_update_record             
;
2025-03-18 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 Co5 N4 O40, 2(H2 O), 12[H2O]'
_chemical_formula_sum            'C60 H52 Co5 N4 O42'
_chemical_formula_weight         1795.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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                   8.0616(2)
_cell_length_b                   11.5704(2)
_cell_length_c                   21.4599(4)
_cell_angle_alpha                84.6220(10)
_cell_angle_beta                 80.8190(10)
_cell_angle_gamma                76.3230(10)
_cell_volume                     1916.74(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7634
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      68.285
_cell_measurement_theta_min      3.939
_shelx_estimated_absorpt_T_max   0.454
_shelx_estimated_absorpt_T_min   0.256
_exptl_absorpt_coefficient_mu    9.176
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.6311.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             911
_exptl_crystal_size_max          0.2
_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  0.0475
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23802
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.368
_diffrn_reflns_theta_min         3.939
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_oxdiff_ac3_digest_hkl    41787b0bc1ff63118c0151420f173cf95e13a1
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5782
_reflns_number_total             7016
_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 V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6910
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.087
_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)+(0.0964P)²+2.0841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1611
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H3B-H18B_$1
 2.1 with sigma of 0.01
2.a Free rotating group:
 OW1(HW1A,HW1B)
2.b Rotating group:
 O18(H18A,H18B), O4(H4A,H4B), O3(H3A,H3B), O19(H19A,H19B), O17(H17A,H17B),
 O1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C28(H28), C3(H3), C7(H7), C26(H26), C12(H12), C24(H24), C11(H11),
 C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_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
Co3 Co 1.000000 0.500000 0.000000 0.01384(19) Uani 1 2 d S . P . .
Co1 Co 0.79187(7) 0.76266(5) 0.92310(3) 0.01758(17) Uani 1 1 d . . . . .
Co2 Co 0.79290(8) 0.29989(5) 0.10546(3) 0.01811(17) Uani 1 1 d . . . . .
O20 O 0.9934(3) 0.3276(2) 0.03626(12) 0.0172(5) Uani 1 1 d . . . . .
O6 O 0.8002(3) 0.4854(2) 0.94985(11) 0.0205(6) Uani 1 1 d . . . . .
O5 O 0.7875(4) 0.6251(2) 0.87084(12) 0.0241(6) Uani 1 1 d . . . . .
O15 O 0.8229(3) 0.5805(2) 0.07747(11) 0.0212(6) Uani 1 1 d . . . . .
O18 O 0.7548(4) 0.1398(2) 0.07136(13) 0.0297(6) Uani 1 1 d . . . . .
H18A H 0.794947 0.060998 0.096523 0.045 Uiso 1 1 d R U . . .
H18B H 0.629871 0.131220 0.072502 0.045 Uiso 1 1 d R U . . .
O4 O 0.6076(3) 0.7171(2) 0.99940(12) 0.0227(6) Uani 1 1 d . . . . .
H4A H 0.547772 0.780579 1.017683 0.034 Uiso 1 1 d R U . . .
H4B H 0.659814 0.674954 1.029181 0.034 Uiso 1 1 d R U . . .
O3 O 0.5851(4) 0.8574(2) 0.87639(13) 0.0255(6) Uani 1 1 d . . . . .
H3A H 0.596126 0.846556 0.830266 0.038 Uiso 1 1 d R U . . .
H3B H 0.565541 0.946110 0.873254 0.038 Uiso 1 1 d DR U . . .
O19 O 0.6069(4) 0.3935(3) 0.05090(13) 0.0279(6) Uani 1 1 d . . . . .
H19A H 0.656520 0.416908 0.015211 0.042 Uiso 1 1 d R U . . .
H19B H 0.548345 0.346683 0.041148 0.042 Uiso 1 1 d R U . . .
O16 O 0.7949(4) 0.4398(2) 0.15416(12) 0.0276(6) Uani 1 1 d . . . . .
O7 O 0.5983(4) 0.1215(2) 0.92627(13) 0.0344(7) Uani 1 1 d . . . . .
O14 O 0.9179(5) 0.9695(3) 0.15105(14) 0.0389(8) Uani 1 1 d . . . . .
O17 O 0.6233(4) 0.2526(3) 0.18737(13) 0.0306(7) Uani 1 1 d . . . . .
H17A H 0.676077 0.190531 0.207079 0.046 Uiso 1 1 d R U . . .
H17B H 0.601422 0.306786 0.213884 0.046 Uiso 1 1 d R U . . .
O10 O 0.8854(4) 0.2613(3) 0.66028(14) 0.0399(8) Uani 1 1 d . . . . .
O11 O 0.9838(4) 0.4654(3) 0.34090(13) 0.0386(8) Uani 1 1 d . . . . .
O8 O 0.6199(5) 0.0631(3) 0.82878(15) 0.0431(9) Uani 1 1 d . . . . .
O1 O 0.7774(5) 0.9157(3) 0.96590(17) 0.0432(9) Uani 1 1 d . . . . .
H1A H 0.733455 0.977190 0.942701 0.065 Uiso 1 1 d R U . . .
H1B H 0.879675 0.925163 0.968008 0.065 Uiso 1 1 d R U . . .
O12 O 0.4977(4) 0.7580(3) 0.38079(14) 0.0412(8) Uani 1 1 d . . . . .
O9 O 0.4788(4) 0.6018(3) 0.70607(13) 0.0370(8) Uani 1 1 d . . . . .
N2 N 0.7478(5) 0.6179(3) 0.36071(15) 0.0258(7) Uani 1 1 d . . . . .
N1 N 0.6815(5) 0.4303(3) 0.68404(14) 0.0241(7) Uani 1 1 d . . . . .
O13 O 0.7439(6) 1.0256(3) 0.23886(16) 0.0511(10) Uani 1 1 d . . . . .
C8 C 0.7767(5) 0.5231(3) 0.89397(16) 0.0177(7) Uani 1 1 d . . . . .
C30 C 0.8032(5) 0.5438(3) 0.13462(16) 0.0169(7) Uani 1 1 d . . . . .
C2 C 0.6514(5) 0.2576(3) 0.83926(17) 0.0211(8) Uani 1 1 d . . . . .
C21 C 0.7012(5) 0.5006(3) 0.55427(17) 0.0233(8) Uani 1 1 d . . . . .
C5 C 0.7274(5) 0.4732(3) 0.78861(17) 0.0216(8) Uani 1 1 d . . . . .
H5 H 0.755940 0.543853 0.771163 0.026 Uiso 1 1 calc R U . . .
C16 C 0.8393(5) 0.4693(4) 0.44600(17) 0.0247(8) Uani 1 1 d . . . . .
C22 C 0.7135(5) 0.5378(4) 0.48901(17) 0.0241(8) Uani 1 1 d . . . . .
C1 C 0.6189(5) 0.1391(3) 0.86627(18) 0.0235(8) Uani 1 1 d . . . . .
C28 C 0.7718(5) 0.5870(3) 0.24802(17) 0.0219(8) Uani 1 1 d . . . . .
H28 H 0.758414 0.509634 0.258680 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5809(5) 0.5730(3) 0.59825(17) 0.0242(8) Uani 1 1 d . . . . .
C3 C 0.6945(5) 0.3346(3) 0.87736(17) 0.0202(8) Uani 1 1 d . . . . .
H3 H 0.699460 0.312993 0.919995 0.024 Uiso 1 1 calc R U . . .
C19 C 0.8101(6) 0.3929(4) 0.57354(18) 0.0255(8) Uani 1 1 d . . . . .
C6 C 0.6820(5) 0.3979(3) 0.75121(17) 0.0227(8) Uani 1 1 d . . . . .
C25 C 0.8070(6) 0.8202(4) 0.21751(19) 0.0276(9) Uani 1 1 d . . . . .
C7 C 0.6436(5) 0.2908(3) 0.77592(17) 0.0236(8) Uani 1 1 d . . . . .
H7 H 0.612618 0.241500 0.750119 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7298(5) 0.4418(3) 0.85273(16) 0.0188(7) Uani 1 1 d . . . . .
C20 C 0.7990(6) 0.3542(4) 0.64145(18) 0.0272(9) Uani 1 1 d . . . . .
C23 C 0.7684(5) 0.6620(4) 0.29475(17) 0.0239(8) Uani 1 1 d . . . . .
C26 C 0.8145(5) 0.7441(3) 0.16952(18) 0.0247(8) Uani 1 1 d . . . . .
H26 H 0.832374 0.771271 0.127356 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6019(6) 0.6434(4) 0.46961(18) 0.0284(9) Uani 1 1 d . . . . .
C14 C 0.6067(6) 0.6793(4) 0.40144(18) 0.0267(9) Uani 1 1 d . . . . .
C9 C 0.5742(6) 0.5379(4) 0.66601(18) 0.0255(9) Uani 1 1 d . . . . .
C27 C 0.7953(5) 0.6277(3) 0.18487(17) 0.0219(8) Uani 1 1 d . . . . .
C29 C 0.8251(6) 0.9470(4) 0.20163(19) 0.0318(10) Uani 1 1 d . . . . .
C10 C 0.8661(6) 0.5148(4) 0.37860(18) 0.0267(9) Uani 1 1 d . . . . .
C12 C 0.4823(6) 0.7108(4) 0.51359(19) 0.0338(10) Uani 1 1 d . . . . .
H12 H 0.407548 0.779656 0.500249 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7837(6) 0.7788(4) 0.28019(18) 0.0283(9) Uani 1 1 d . . . . .
H24 H 0.778269 0.828776 0.312296 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4737(6) 0.6754(4) 0.57841(19) 0.0309(9) Uani 1 1 d . . . . .
H11 H 0.394966 0.721892 0.607828 0.037 Uiso 1 1 calc R U . . .
C17 C 0.9452(6) 0.3657(4) 0.46616(19) 0.0324(10) Uani 1 1 d . . . . .
H17 H 1.029179 0.321785 0.437198 0.039 Uiso 1 1 calc R U . . .
C18 C 0.9276(6) 0.3261(4) 0.52965(19) 0.0308(9) Uani 1 1 d . . . . .
H18 H 0.995999 0.253916 0.542453 0.037 Uiso 1 1 calc R U . . .
OW1 O 0.9784(4) 0.1417(3) -0.04198(14) 0.0352(7) Uani 1 1 d G . . . .
HW1A H 0.992178 0.095594 -0.071887 0.053 Uiso 1 1 d G U . . .
HW1B H 0.891175 0.127342 -0.017256 0.053 Uiso 1 1 d G U . . .
H20 H 1.006(7) 0.291(4) -0.001(3) 0.038(14) Uiso 1 1 d . . . . .
O2 O 0.9898(4) 0.8099(3) 0.84831(13) 0.0263(6) Uani 1 1 d . . . . .
H2 H 0.999(8) 0.869(5) 0.842(3) 0.048(19) 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
Co3 O20 2.081(2) . ?
Co3 O20 2.081(2) 2_765 ?
Co3 O6 2.121(3) 1_554 ?
Co3 O6 2.121(3) 2_766 ?
Co3 O15 2.138(2) 2_765 ?
Co3 O15 2.138(2) . ?
Co1 O20 2.074(2) 2_766 ?
Co1 O5 2.041(3) . ?
Co1 O4 2.144(3) . ?
Co1 O3 2.109(3) . ?
Co1 O1 2.041(3) . ?
Co1 O2 2.203(3) . ?
Co2 O20 2.076(3) . ?
Co2 O18 2.158(3) . ?
Co2 O19 2.085(3) . ?
Co2 O16 2.012(3) . ?
Co2 O17 2.159(3) . ?
Co2 O2 2.221(3) 2_766 ?
O20 H20 0.93(5) . ?
O6 C8 1.265(4) . ?
O5 C8 1.254(4) . ?
O15 C30 1.258(4) . ?
O18 H18A 1.0254 . ?
O18 H18B 1.0310 . ?
O4 H4A 0.8675 . ?
O4 H4B 0.8679 . ?
O3 H3A 0.9967 . ?
O3 H3B 0.9982 . ?
O19 H19A 0.8570 . ?
O19 H19B 0.8569 . ?
O16 C30 1.250(4) . ?
O7 C1 1.275(5) . ?
O14 C29 1.259(5) . ?
O17 H17A 0.8555 . ?
O17 H17B 0.8544 . ?
O10 C20 1.207(5) . ?
O11 C10 1.211(5) . ?
O8 C1 1.243(5) . ?
O1 H1A 0.8663 . ?
O1 H1B 0.8657 . ?
O12 C14 1.212(5) . ?
O9 C9 1.231(5) . ?
N2 C23 1.456(5) . ?
N2 C14 1.407(5) . ?
N2 C10 1.404(5) . ?
N1 C6 1.456(5) . ?
N1 C20 1.410(5) . ?
N1 C9 1.398(5) . ?
O13 C29 1.258(5) . ?
C8 C4 1.498(5) . ?
C30 C27 1.501(5) . ?
C2 C1 1.503(5) . ?
C2 C3 1.399(5) . ?
C2 C7 1.385(5) . ?
C21 C22 1.421(5) . ?
C21 C15 1.416(6) . ?
C21 C19 1.413(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(5) . ?
C5 C4 1.392(5) . ?
C16 C22 1.402(6) . ?
C16 C10 1.492(5) . ?
C16 C17 1.375(6) . ?
C22 C13 1.407(6) . ?
C28 H28 0.9300 . ?
C28 C23 1.379(5) . ?
C28 C27 1.391(5) . ?
C15 C9 1.469(5) . ?
C15 C11 1.368(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(5) . ?
C19 C20 1.479(5) . ?
C19 C18 1.374(6) . ?
C6 C7 1.385(6) . ?
C25 C26 1.401(6) . ?
C25 C29 1.511(6) . ?
C25 C24 1.384(6) . ?
C7 H7 0.9300 . ?
C23 C24 1.388(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.395(6) . ?
C13 C14 1.480(5) . ?
C13 C12 1.386(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.408(6) . ?
C24 H24 0.9300 . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.392(6) . ?
C18 H18 0.9300 . ?
OW1 HW1A 0.8500 . ?
OW1 HW1B 0.8502 . ?
O2 H2 0.71(6) . ?

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
O20 Co3 O20 180.0 . 2_765 ?
O20 Co3 O6 85.51(10) . 1_554 ?
O20 Co3 O6 94.49(10) 2_765 1_554 ?
O20 Co3 O6 85.52(10) 2_765 2_766 ?
O20 Co3 O6 94.49(10) . 2_766 ?
O20 Co3 O15 93.35(10) 2_765 2_765 ?
O20 Co3 O15 86.65(10) . 2_765 ?
O20 Co3 O15 86.65(10) 2_765 . ?
O20 Co3 O15 93.35(10) . . ?
O6 Co3 O6 180.0 1_554 2_766 ?
O6 Co3 O15 93.13(10) 2_766 2_765 ?
O6 Co3 O15 86.87(10) 2_766 . ?
O6 Co3 O15 86.87(10) 1_554 2_765 ?
O6 Co3 O15 93.13(10) 1_554 . ?
O15 Co3 O15 180.0 2_765 . ?
O20 Co1 O4 95.14(10) 2_766 . ?
O20 Co1 O3 176.11(11) 2_766 . ?
O20 Co1 O2 82.44(11) 2_766 . ?
O5 Co1 O20 94.79(11) . 2_766 ?
O5 Co1 O4 94.12(11) . . ?
O5 Co1 O3 84.74(11) . . ?
O5 Co1 O2 87.78(11) . . ?
O4 Co1 O2 177.05(11) . . ?
O3 Co1 O4 88.74(11) . . ?
O3 Co1 O2 93.68(11) . . ?
O1 Co1 O20 92.78(12) . 2_766 ?
O1 Co1 O5 171.73(12) . . ?
O1 Co1 O4 88.50(14) . . ?
O1 Co1 O3 87.48(12) . . ?
O1 Co1 O2 89.93(14) . . ?
O20 Co2 O18 97.91(11) . . ?
O20 Co2 O19 92.25(11) . . ?
O20 Co2 O17 169.02(11) . . ?
O20 Co2 O2 81.96(10) . 2_766 ?
O18 Co2 O17 82.71(11) . . ?
O18 Co2 O2 89.09(12) . 2_766 ?
O19 Co2 O18 86.81(12) . . ?
O19 Co2 O17 98.74(12) . . ?
O19 Co2 O2 172.38(11) . 2_766 ?
O16 Co2 O20 94.31(11) . . ?
O16 Co2 O18 167.51(11) . . ?
O16 Co2 O19 95.31(12) . . ?
O16 Co2 O17 84.80(11) . . ?
O16 Co2 O2 90.07(12) . 2_766 ?
O17 Co2 O2 87.10(11) . 2_766 ?
Co3 O20 H20 99(3) . . ?
Co1 O20 Co3 115.16(12) 2_766 . ?
Co1 O20 Co2 101.87(10) 2_766 . ?
Co1 O20 H20 103(3) 2_766 . ?
Co2 O20 Co3 119.59(12) . . ?
Co2 O20 H20 117(3) . . ?
C8 O6 Co3 128.7(2) . 1_556 ?
C8 O5 Co1 124.0(2) . . ?
C30 O15 Co3 129.2(2) . . ?
Co2 O18 H18A 117.5 . . ?
Co2 O18 H18B 117.9 . . ?
H18A O18 H18B 95.7 . . ?
Co1 O4 H4A 110.4 . . ?
Co1 O4 H4B 110.4 . . ?
H4A O4 H4B 103.7 . . ?
Co1 O3 H3A 116.5 . . ?
Co1 O3 H3B 116.8 . . ?
H3A O3 H3B 97.0 . . ?
Co2 O19 H19A 109.6 . . ?
Co2 O19 H19B 110.1 . . ?
H19A O19 H19B 104.1 . . ?
C30 O16 Co2 129.7(2) . . ?
Co2 O17 H17A 109.6 . . ?
Co2 O17 H17B 109.6 . . ?
H17A O17 H17B 104.1 . . ?
Co1 O1 H1A 110.3 . . ?
Co1 O1 H1B 110.5 . . ?
H1A O1 H1B 103.7 . . ?
C14 N2 C23 117.5(3) . . ?
C10 N2 C23 117.8(3) . . ?
C10 N2 C14 124.7(3) . . ?
C20 N1 C6 117.2(3) . . ?
C9 N1 C6 118.4(3) . . ?
C9 N1 C20 124.3(3) . . ?
O6 C8 C4 118.1(3) . . ?
O5 C8 O6 124.4(3) . . ?
O5 C8 C4 117.5(3) . . ?
O15 C30 C27 119.2(3) . . ?
O16 C30 O15 125.3(3) . . ?
O16 C30 C27 115.5(3) . . ?
C3 C2 C1 120.5(3) . . ?
C7 C2 C1 120.5(3) . . ?
C7 C2 C3 119.1(3) . . ?
C15 C21 C22 119.0(4) . . ?
C19 C21 C22 119.1(4) . . ?
C19 C21 C15 121.8(3) . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 119.0(3) . . ?
C4 C5 H5 120.5 . . ?
C22 C16 C10 119.1(4) . . ?
C17 C16 C22 120.7(3) . . ?
C17 C16 C10 120.0(4) . . ?
C16 C22 C21 118.9(4) . . ?
C16 C22 C13 122.0(3) . . ?
C13 C22 C21 119.2(4) . . ?
O7 C1 C2 117.7(3) . . ?
O8 C1 O7 124.3(4) . . ?
O8 C1 C2 118.0(3) . . ?
C23 C28 H28 120.2 . . ?
C23 C28 C27 119.7(4) . . ?
C27 C28 H28 120.2 . . ?
C21 C15 C9 119.1(4) . . ?
C11 C15 C21 120.9(3) . . ?
C11 C15 C9 120.0(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C21 C19 C20 119.4(4) . . ?
C18 C19 C21 120.2(3) . . ?
C18 C19 C20 120.4(4) . . ?
C5 C6 N1 118.9(3) . . ?
C5 C6 C7 121.4(3) . . ?
C7 C6 N1 119.7(3) . . ?
C26 C25 C29 120.7(3) . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 C29 119.5(4) . . ?
C2 C7 C6 119.6(4) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C5 C4 C8 119.6(3) . . ?
C3 C4 C8 120.5(3) . . ?
C3 C4 C5 119.8(3) . . ?
O10 C20 N1 120.7(3) . . ?
O10 C20 C19 122.1(4) . . ?
N1 C20 C19 117.2(4) . . ?
C28 C23 N2 119.4(3) . . ?
C28 C23 C24 121.3(3) . . ?
C24 C23 N2 119.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C22 C13 C14 119.6(4) . . ?
C12 C13 C22 120.5(4) . . ?
C12 C13 C14 119.9(4) . . ?
O12 C14 N2 120.7(4) . . ?
O12 C14 C13 122.9(4) . . ?
N2 C14 C13 116.4(4) . . ?
O9 C9 N1 120.6(3) . . ?
O9 C9 C15 121.3(4) . . ?
N1 C9 C15 118.1(3) . . ?
C28 C27 C30 118.9(3) . . ?
C28 C27 C26 119.6(4) . . ?
C26 C27 C30 121.5(3) . . ?
O14 C29 C25 118.4(4) . . ?
O13 C29 O14 123.1(4) . . ?
O13 C29 C25 118.5(4) . . ?
O11 C10 N2 121.3(4) . . ?
O11 C10 C16 121.8(4) . . ?
N2 C10 C16 116.8(3) . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C15 C11 C12 120.2(4) . . ?
C15 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
HW1A OW1 HW1B 104.5 . . ?
Co1 O2 Co2 93.53(11) . 2_766 ?
Co1 O2 H2 122(5) . . ?
Co2 O2 H2 111(5) 2_766 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O18 H18A O14 1.03 1.76 2.720(4) 153.2 1_545 yes
O18 H18B O3 1.03 1.88 2.783(4) 144.3 2_666 yes
O4 H4A O7 0.87 1.81 2.652(4) 162.1 2_667 yes
O4 H4B O15 0.87 1.88 2.730(4) 165.2 1_556 yes
O3 H3B O8 1.00 1.69 2.561(4) 143.9 1_565 yes
O19 H19A O6 0.86 1.91 2.744(4) 164.6 1_554 yes
O19 H19B O4 0.86 1.95 2.774(4) 161.9 2_666 yes
O17 H17A O13 0.86 1.95 2.767(5) 160.4 1_545 yes
O17 H17B O9 0.85 2.04 2.865(4) 163.0 2_666 yes
O1 H1A O7 0.87 1.80 2.620(4) 156.4 1_565 yes
O1 H1B OW1 0.87 2.09 2.681(5) 125.1 2_766 yes
OW1 HW1A O14 0.85 1.89 2.695(4) 157.9 2_765 yes
OW1 HW1B O18 0.85 2.04 2.788(4) 146.7 . yes
O20 H20 OW1 0.93(5) 2.07(5) 2.886(4) 145(4) . yes
O2 H2 O14 0.71(6) 2.15(6) 2.824(5) 159(7) 2_776 yes

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
Co3 O6 C8 O5 -45.6(5) 1_556 . . . ?
Co3 O6 C8 C4 135.5(3) 1_556 . . . ?
Co3 O15 C30 O16 -45.9(5) . . . . ?
Co3 O15 C30 C27 131.5(3) . . . . ?
Co1 O5 C8 O6 -14.2(5) . . . . ?
Co1 O5 C8 C4 164.7(2) . . . . ?
Co2 O16 C30 O15 -4.7(6) . . . . ?
Co2 O16 C30 C27 177.9(3) . . . . ?
O6 C8 C4 C5 -170.7(3) . . . . ?
O6 C8 C4 C3 7.2(5) . . . . ?
O5 C8 C4 C5 10.3(5) . . . . ?
O5 C8 C4 C3 -171.8(4) . . . . ?
O15 C30 C27 C28 179.4(4) . . . . ?
O15 C30 C27 C26 -1.9(6) . . . . ?
O16 C30 C27 C28 -3.0(5) . . . . ?
O16 C30 C27 C26 175.7(4) . . . . ?
N2 C23 C24 C25 178.6(4) . . . . ?
N1 C6 C7 C2 177.2(4) . . . . ?
C2 C3 C4 C8 -179.7(3) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C21 C22 C13 C14 -176.5(4) . . . . ?
C21 C22 C13 C12 0.4(7) . . . . ?
C21 C15 C9 O9 175.6(4) . . . . ?
C21 C15 C9 N1 -3.4(6) . . . . ?
C21 C15 C11 C12 -0.3(7) . . . . ?
C21 C19 C20 O10 177.7(4) . . . . ?
C21 C19 C20 N1 -1.9(6) . . . . ?
C21 C19 C18 C17 2.4(7) . . . . ?
C5 C6 C7 C2 -0.4(6) . . . . ?
C16 C22 C13 C14 5.0(7) . . . . ?
C16 C22 C13 C12 -178.1(4) . . . . ?
C16 C17 C18 C19 -3.2(7) . . . . ?
C22 C21 C15 C9 -176.9(4) . . . . ?
C22 C21 C15 C11 2.1(6) . . . . ?
C22 C21 C19 C20 179.5(4) . . . . ?
C22 C21 C19 C18 0.8(6) . . . . ?
C22 C16 C10 O11 172.6(4) . . . . ?
C22 C16 C10 N2 -7.6(6) . . . . ?
C22 C16 C17 C18 0.9(7) . . . . ?
C22 C13 C14 O12 168.2(4) . . . . ?
C22 C13 C14 N2 -12.7(6) . . . . ?
C22 C13 C12 C11 1.3(7) . . . . ?
C1 C2 C3 C4 178.0(4) . . . . ?
C1 C2 C7 C6 -176.9(4) . . . . ?
C28 C23 C24 C25 -1.6(7) . . . . ?
C15 C21 C22 C16 176.5(4) . . . . ?
C15 C21 C22 C13 -2.1(6) . . . . ?
C15 C21 C19 C20 0.0(6) . . . . ?
C15 C21 C19 C18 -178.7(4) . . . . ?
C3 C2 C1 O7 13.5(6) . . . . ?
C3 C2 C1 O8 -163.9(4) . . . . ?
C3 C2 C7 C6 1.4(6) . . . . ?
C19 C21 C22 C16 -3.0(6) . . . . ?
C19 C21 C22 C13 178.4(4) . . . . ?
C19 C21 C15 C9 2.7(6) . . . . ?
C19 C21 C15 C11 -178.4(4) . . . . ?
C6 N1 C20 O10 6.0(6) . . . . ?
C6 N1 C20 C19 -174.4(4) . . . . ?
C6 N1 C9 O9 -2.1(6) . . . . ?
C6 N1 C9 C15 176.9(4) . . . . ?
C6 C5 C4 C8 -179.3(4) . . . . ?
C6 C5 C4 C3 2.8(6) . . . . ?
C25 C26 C27 C30 -179.8(4) . . . . ?
C25 C26 C27 C28 -1.2(6) . . . . ?
C7 C2 C1 O7 -168.1(4) . . . . ?
C7 C2 C1 O8 14.4(6) . . . . ?
C7 C2 C3 C4 -0.3(6) . . . . ?
C4 C5 C6 N1 -179.3(3) . . . . ?
C4 C5 C6 C7 -1.7(6) . . . . ?
C20 N1 C6 C5 116.5(4) . . . . ?
C20 N1 C6 C7 -61.2(5) . . . . ?
C20 N1 C9 O9 -177.5(4) . . . . ?
C20 N1 C9 C15 1.5(6) . . . . ?
C20 C19 C18 C17 -176.3(4) . . . . ?
C23 N2 C14 O12 7.3(6) . . . . ?
C23 N2 C14 C13 -171.8(4) . . . . ?
C23 N2 C10 O11 1.6(6) . . . . ?
C23 N2 C10 C16 -178.3(4) . . . . ?
C23 C28 C27 C30 178.5(4) . . . . ?
C23 C28 C27 C26 -0.3(6) . . . . ?
C26 C25 C29 O14 -31.0(7) . . . . ?
C26 C25 C29 O13 147.5(5) . . . . ?
C26 C25 C24 C23 0.1(7) . . . . ?
C13 C12 C11 C15 -1.4(7) . . . . ?
C14 N2 C23 C28 -122.2(4) . . . . ?
C14 N2 C23 C24 57.6(6) . . . . ?
C14 N2 C10 O11 179.1(4) . . . . ?
C14 N2 C10 C16 -0.7(6) . . . . ?
C14 C13 C12 C11 178.2(4) . . . . ?
C9 N1 C6 C5 -59.3(5) . . . . ?
C9 N1 C6 C7 123.1(4) . . . . ?
C9 N1 C20 O10 -178.5(4) . . . . ?
C9 N1 C20 C19 1.1(6) . . . . ?
C9 C15 C11 C12 178.6(4) . . . . ?
C27 C28 C23 N2 -178.5(4) . . . . ?
C27 C28 C23 C24 1.6(6) . . . . ?
C29 C25 C26 C27 -179.1(4) . . . . ?
C29 C25 C24 C23 -179.5(4) . . . . ?
C10 N2 C23 C28 55.5(5) . . . . ?
C10 N2 C23 C24 -124.7(4) . . . . ?
C10 N2 C14 O12 -170.3(4) . . . . ?
C10 N2 C14 C13 10.7(6) . . . . ?
C10 C16 C22 C21 -173.2(4) . . . . ?
C10 C16 C22 C13 5.3(6) . . . . ?
C10 C16 C17 C18 176.3(4) . . . . ?
C12 C13 C14 O12 -8.7(7) . . . . ?
C12 C13 C14 N2 170.4(4) . . . . ?
C24 C25 C26 C27 1.2(7) . . . . ?
C24 C25 C29 O14 148.6(5) . . . . ?
C24 C25 C29 O13 -32.9(7) . . . . ?
C11 C15 C9 O9 -3.3(6) . . . . ?
C11 C15 C9 N1 177.7(4) . . . . ?
C17 C16 C22 C21 2.2(6) . . . . ?
C17 C16 C22 C13 -179.2(4) . . . . ?
C17 C16 C10 O11 -2.9(7) . . . . ?
C17 C16 C10 N2 176.9(4) . . . . ?
C18 C19 C20 O10 -3.6(7) . . . . ?
C18 C19 C20 N1 176.9(4) . . . . ?

_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 -0.105 0.000 0.500 436.4 121.5 '12 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_cu_250305myl2_0m
_database_code_depnum_ccdc_archive 'CCDC 2432014'
loop_
_audit_author_name
_audit_author_address
'shuxin cui'
;mdjnenu
China
;
_audit_update_record             
;
2025-03-18 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_audit_creation_date             2025-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Co2.5 N2 O20, 2(H2 O), 0.5[]'
_chemical_formula_sum            'C60 H56 Co5 N4 O44'
_chemical_formula_weight         1831.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.06260(10)
_cell_length_b                   11.5694(2)
_cell_length_c                   21.4689(4)
_cell_angle_alpha                84.5250(10)
_cell_angle_beta                 80.9730(10)
_cell_angle_gamma                76.3530(10)
_cell_volume                     1918.41(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8893
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      68.382
_cell_measurement_theta_min      4.346
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.200
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1404 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.4288.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             931
_exptl_crystal_size_max          0.2
_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  0.0579
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22526
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.596
_diffrn_reflns_theta_min         4.346
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5988
_reflns_number_total             7061
_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 V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.852
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1300P)²+5.4168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H2-HW2A
 2.5 with sigma of 0.02
 Co1-H1A \\sim Co1-H1B
 with sigma of 0.02
 Co1-H3A \\sim Co1-H3B
 with sigma of 0.02
3.a Riding coordinates:
 OW2(HW2A,HW2B)
3.b Free rotating group:
 O3(H3A,H3B), OW1(HW1A,HW1B), O1(H1A,H1B)
3.c Rotating group:
 O19(H19A,H19B), O4(H4A,H4B), O18(H18A,H18B), O17(H17A,H17B)
3.d Ternary CH refined with riding coordinates:
 O20(H20)
3.e Aromatic/amide H refined with riding coordinates:
 C25(H25), C3(H3), C8(H8), C6(H6), C27(H27), C23(H23), C20(H20A), C15(H15),
 C19(H19), C14(H14)
;
_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
Co2 Co 0.000000 0.500000 1.000000 0.0131(3) Uani 1 2 d S . P . .
Co1 Co 0.20854(10) 0.23696(6) 0.07687(3) 0.0169(2) Uani 1 1 d D . . . .
Co3 Co 0.20683(10) 0.70015(6) 0.89451(3) 0.0175(2) Uani 1 1 d . . . . .
O20 O 0.0071(4) 0.6721(3) 0.96363(14) 0.0158(7) Uani 1 1 d . . . . .
H20 H 0.011930 0.717097 0.999466 0.024 Uiso 1 1 calc R U . . .
O15 O 0.1762(5) 0.4191(3) 0.92262(15) 0.0215(7) Uani 1 1 d . . . . .
O6 O 0.1992(5) 0.5143(3) 0.05010(15) 0.0201(7) Uani 1 1 d . . . . .
O19 O 0.3924(5) 0.6068(3) 0.94885(17) 0.0267(8) Uani 1 1 d . . . . .
H19A H 0.343709 0.575438 0.982074 0.040 Uiso 1 1 d R U . . .
H19B H 0.441075 0.655206 0.962438 0.040 Uiso 1 1 d R U . . .
O16 O 0.2048(5) 0.5606(3) 0.84583(16) 0.0257(8) Uani 1 1 d . . . . .
O5 O 0.2131(5) 0.3748(3) 0.12887(16) 0.0249(8) Uani 1 1 d . . . . .
O4 O 0.3905(5) 0.2830(3) 0.00058(16) 0.0234(8) Uani 1 1 d . . . . .
H4A H 0.440129 0.221494 -0.019541 0.035 Uiso 1 1 d R U . . .
H4B H 0.336885 0.330338 -0.026158 0.035 Uiso 1 1 d R U . . .
O3 O 0.4152(5) 0.1422(3) 0.12369(17) 0.0249(8) Uani 1 1 d G . . . .
H3A H 0.408691 0.072751 0.139125 0.037 Uiso 1 1 d DG U . . .
H3B H 0.437131 0.176078 0.153905 0.037 Uiso 1 1 d DG U . . .
O18 O 0.2437(5) 0.8603(3) 0.92880(17) 0.0264(8) Uani 1 1 d . . . . .
H18A H 0.186772 0.920853 0.909479 0.040 Uiso 1 1 d R U . . .
H18B H 0.348401 0.865092 0.918616 0.040 Uiso 1 1 d R U . . .
O17 O 0.3748(5) 0.7483(3) 0.81260(17) 0.0290(9) Uani 1 1 d . . . . .
H17A H 0.324811 0.813240 0.794763 0.044 Uiso 1 1 d R U . . .
H17B H 0.389963 0.697105 0.785053 0.044 Uiso 1 1 d R U . . .
O2 O 0.0105(5) 0.1884(3) 0.15166(17) 0.0271(8) Uani 1 1 d . . . . .
OW1 O -0.0220(6) 0.1417(4) -0.04197(19) 0.0334(9) Uani 1 1 d G . . . .
HW1A H -0.006271 0.118491 -0.079273 0.050 Uiso 1 1 d G U . . .
HW1B H -0.119727 0.128653 -0.025966 0.050 Uiso 1 1 d G U . . .
O1 O 0.2204(6) 0.0840(3) 0.0348(2) 0.0395(11) Uani 1 1 d G . . . .
H1A H 0.282145 0.015361 0.042715 0.059 Uiso 1 1 d DG U . . .
H1B H 0.147161 0.071273 0.013312 0.059 Uiso 1 1 d DG U . . .
O14 O 0.0814(6) 0.0311(3) 0.84905(18) 0.0378(10) Uani 1 1 d . . . . .
O11 O 0.0157(6) 0.5347(4) 0.65865(17) 0.0364(10) Uani 1 1 d . . . . .
O7 O 0.4022(6) 0.8776(3) 0.07383(17) 0.0333(10) Uani 1 1 d . . . . .
O10 O 0.1143(6) 0.7379(4) 0.33883(18) 0.0350(10) Uani 1 1 d . . . . .
O12 O 0.5020(6) 0.2422(4) 0.61969(18) 0.0377(10) Uani 1 1 d . . . . .
O9 O 0.5221(6) 0.3976(4) 0.29416(17) 0.0340(10) Uani 1 1 d . . . . .
N1 N 0.3206(6) 0.5681(4) 0.31561(18) 0.0228(9) Uani 1 1 d . . . . .
O8 O 0.3815(7) 0.9361(3) 0.17081(19) 0.0431(12) Uani 1 1 d . . . . .
N2 N 0.2521(6) 0.3828(4) 0.63934(19) 0.0234(9) Uani 1 1 d . . . . .
C30 C 0.1966(6) 0.4565(4) 0.8651(2) 0.0174(10) Uani 1 1 d . . . . .
O13 O 0.2547(8) -0.0247(4) 0.7614(2) 0.0517(14) Uani 1 1 d . . . . .
C4 C 0.3495(6) 0.7415(4) 0.1606(2) 0.0180(10) Uani 1 1 d . . . . .
C1 C 0.2248(6) 0.4758(4) 0.1055(2) 0.0174(10) Uani 1 1 d . . . . .
C2 C 0.2709(6) 0.5573(4) 0.1469(2) 0.0164(9) Uani 1 1 d . . . . .
C25 C 0.2276(7) 0.4130(4) 0.7523(2) 0.0212(10) Uani 1 1 d . . . . .
H25 H 0.240191 0.490636 0.741867 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3069(6) 0.6649(4) 0.1224(2) 0.0194(10) Uani 1 1 d . . . . .
H3 H 0.302718 0.686581 0.079741 0.023 Uiso 1 1 calc R U . . .
C8 C 0.2743(7) 0.5253(4) 0.2113(2) 0.0218(10) Uani 1 1 d . . . . .
H8 H 0.247234 0.454207 0.228758 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3581(7) 0.7082(5) 0.2238(2) 0.0225(11) Uani 1 1 d . . . . .
H6 H 0.390045 0.757139 0.249513 0.027 Uiso 1 1 calc R U . . .
C17 C 0.2871(7) 0.4616(4) 0.5107(2) 0.0216(10) Uani 1 1 d . . . . .
C16 C 0.1620(7) 0.5293(5) 0.5541(2) 0.0247(11) Uani 1 1 d . . . . .
C7 C 0.3186(7) 0.6014(5) 0.2484(2) 0.0222(11) Uani 1 1 d . . . . .
C27 C 0.1830(7) 0.2556(5) 0.8307(2) 0.0243(11) Uani 1 1 d . . . . .
H27 H 0.162529 0.229028 0.872838 0.029 Uiso 1 1 calc R U . . .
C26 C 0.2044(7) 0.3712(4) 0.8150(2) 0.0195(10) Uani 1 1 d . . . . .
C11 C 0.3007(7) 0.4986(5) 0.4455(2) 0.0213(10) Uani 1 1 d . . . . .
C9 C 0.4276(8) 0.4610(5) 0.3335(2) 0.0261(12) Uani 1 1 d . . . . .
C28 C 0.1924(8) 0.1800(5) 0.7829(2) 0.0265(12) Uani 1 1 d . . . . .
C24 C 0.2318(7) 0.3379(5) 0.7052(2) 0.0249(11) Uani 1 1 d . . . . .
C23 C 0.2161(7) 0.2218(5) 0.7195(2) 0.0255(11) Uani 1 1 d . . . . .
H23 H 0.221228 0.171973 0.687384 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4001(7) 0.3559(5) 0.5303(2) 0.0236(11) Uani 1 1 d . . . . .
C22 C 0.1349(7) 0.4853(5) 0.6214(2) 0.0256(11) Uani 1 1 d . . . . .
C20 C 0.5276(8) 0.3234(5) 0.4224(3) 0.0305(12) Uani 1 1 d . . . . .
H20A H 0.606151 0.276566 0.393213 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3819(7) 0.8606(5) 0.1332(2) 0.0245(11) Uani 1 1 d . . . . .
C21 C 0.3937(7) 0.3199(5) 0.5988(2) 0.0255(11) Uani 1 1 d . . . . .
C12 C 0.1919(7) 0.6068(5) 0.4260(2) 0.0235(11) Uani 1 1 d . . . . .
C13 C 0.4197(8) 0.4267(5) 0.4017(2) 0.0256(11) Uani 1 1 d . . . . .
C10 C 0.2037(7) 0.6460(5) 0.3579(2) 0.0251(11) Uani 1 1 d . . . . .
C15 C 0.0561(8) 0.6345(5) 0.5340(2) 0.0286(12) Uani 1 1 d . . . . .
H15 H -0.026557 0.679178 0.562850 0.034 Uiso 1 1 calc R U . . .
C29 C 0.1745(8) 0.0535(5) 0.7984(2) 0.0313(13) Uani 1 1 d . . . . .
C19 C 0.5197(8) 0.2890(5) 0.4867(2) 0.0304(13) Uani 1 1 d . . . . .
H19 H 0.595165 0.220621 0.500182 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0742(7) 0.6734(5) 0.4694(2) 0.0280(12) Uani 1 1 d . . . . .
H14 H 0.005468 0.745231 0.456242 0.034 Uiso 1 1 calc R U . . .
OW2 O 0.0193(16) 0.2495(8) 0.2676(4) 0.142(4) Uani 1 1 d . . . . .
HW2A H 0.017753 0.229984 0.230498 0.213 Uiso 1 1 d DR U . . .
HW2B H 0.004431 0.324916 0.264024 0.213 Uiso 1 1 d R U . . .
H2 H 0.000(16) 0.099(9) 0.148(4) 0.13(4) Uiso 1 1 d 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
Co2 O20 2.078(3) 2_567 ?
Co2 O20 2.078(3) . ?
Co2 O15 2.141(3) 2_567 ?
Co2 O15 2.141(3) . ?
Co2 O6 2.113(3) 1_556 ?
Co2 O6 2.113(3) 2_566 ?
Co1 O20 2.079(3) 2_566 ?
Co1 O5 2.042(3) . ?
Co1 O4 2.137(4) . ?
Co1 O3 2.107(4) . ?
Co1 O2 2.211(4) . ?
Co1 O1 2.038(4) . ?
Co3 O20 2.075(3) . ?
Co3 O19 2.077(4) . ?
Co3 O16 2.010(3) . ?
Co3 O18 2.157(4) . ?
Co3 O17 2.158(4) . ?
Co3 O2 2.225(4) 2_566 ?
O20 H20 0.9800 . ?
O15 C30 1.267(6) . ?
O6 C1 1.261(6) . ?
O19 H19A 0.8509 . ?
O19 H19B 0.8509 . ?
O16 C30 1.249(6) . ?
O5 C1 1.246(6) . ?
O4 H4A 0.8502 . ?
O4 H4B 0.8502 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?
O18 H18A 0.8518 . ?
O18 H18B 0.8518 . ?
O17 H17A 0.8514 . ?
O17 H17B 0.8515 . ?
O2 H2 1.07(8) . ?
OW1 HW1A 0.8500 . ?
OW1 HW1B 0.8500 . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8500 . ?
O14 C29 1.262(7) . ?
O11 C22 1.215(7) . ?
O7 C5 1.263(6) . ?
O10 C10 1.211(7) . ?
O12 C21 1.203(7) . ?
O9 C9 1.219(7) . ?
N1 C7 1.460(6) . ?
N1 C9 1.391(7) . ?
N1 C10 1.418(7) . ?
O8 C5 1.243(7) . ?
N2 C24 1.457(6) . ?
N2 C22 1.395(7) . ?
N2 C21 1.417(7) . ?
C30 C26 1.513(6) . ?
O13 C29 1.252(7) . ?
C4 C3 1.395(7) . ?
C4 C6 1.382(7) . ?
C4 C5 1.509(7) . ?
C1 C2 1.497(6) . ?
C2 C3 1.381(7) . ?
C2 C8 1.400(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(7) . ?
C25 C24 1.385(7) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.381(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(7) . ?
C17 C16 1.404(7) . ?
C17 C11 1.419(7) . ?
C17 C18 1.414(7) . ?
C16 C22 1.487(7) . ?
C16 C15 1.386(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.391(7) . ?
C27 C28 1.393(7) . ?
C11 C12 1.417(7) . ?
C11 C13 1.410(7) . ?
C9 C13 1.476(7) . ?
C28 C23 1.400(7) . ?
C28 C29 1.505(7) . ?
C24 C23 1.380(8) . ?
C23 H23 0.9300 . ?
C18 C21 1.485(7) . ?
C18 C19 1.382(8) . ?
C20 H20A 0.9300 . ?
C20 C13 1.382(8) . ?
C20 C19 1.395(7) . ?
C12 C10 1.484(7) . ?
C12 C14 1.371(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.411(7) . ?
C19 H19 0.9300 . ?
C14 H14 0.9300 . ?
OW2 HW2A 0.8500 . ?
OW2 HW2B 0.8500 . ?

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
O20 Co2 O20 180.00(16) 2_567 . ?
O20 Co2 O15 93.42(13) . . ?
O20 Co2 O15 93.42(13) 2_567 2_567 ?
O20 Co2 O15 86.58(13) 2_567 . ?
O20 Co2 O15 86.58(13) . 2_567 ?
O20 Co2 O6 94.46(13) 2_567 1_556 ?
O20 Co2 O6 85.54(13) . 1_556 ?
O20 Co2 O6 94.46(13) . 2_566 ?
O20 Co2 O6 85.54(13) 2_567 2_566 ?
O15 Co2 O15 180.00(18) 2_567 . ?
O6 Co2 O15 93.29(13) 1_556 . ?
O6 Co2 O15 93.29(13) 2_566 2_567 ?
O6 Co2 O15 86.71(13) 2_566 . ?
O6 Co2 O15 86.71(13) 1_556 2_567 ?
O6 Co2 O6 180.0 1_556 2_566 ?
O20 Co1 O4 94.93(13) 2_566 . ?
O20 Co1 O3 175.95(14) 2_566 . ?
O20 Co1 O2 82.38(13) 2_566 . ?
O5 Co1 O20 94.47(14) . 2_566 ?
O5 Co1 O4 94.12(14) . . ?
O5 Co1 O3 84.84(15) . . ?
O5 Co1 O2 88.13(15) . . ?
O4 Co1 O2 176.63(14) . . ?
O3 Co1 O4 89.10(15) . . ?
O3 Co1 O2 93.60(15) . . ?
O1 Co1 O20 92.76(15) . 2_566 ?
O1 Co1 O5 171.85(15) . . ?
O1 Co1 O4 89.00(18) . . ?
O1 Co1 O3 87.69(15) . . ?
O1 Co1 O2 89.10(18) . . ?
O20 Co3 O19 92.23(14) . . ?
O20 Co3 O18 97.60(13) . . ?
O20 Co3 O17 168.83(14) . . ?
O20 Co3 O2 82.12(13) . 2_566 ?
O19 Co3 O18 86.97(15) . . ?
O19 Co3 O17 98.94(16) . . ?
O19 Co3 O2 172.20(15) . 2_566 ?
O16 Co3 O20 94.42(14) . . ?
O16 Co3 O19 95.29(16) . . ?
O16 Co3 O18 167.67(15) . . ?
O16 Co3 O17 84.75(15) . . ?
O16 Co3 O2 90.51(15) . 2_566 ?
O18 Co3 O17 82.93(14) . . ?
O18 Co3 O2 88.46(15) . 2_566 ?
O17 Co3 O2 86.75(15) . 2_566 ?
Co2 O20 Co1 115.13(15) . 2_566 ?
Co2 O20 H20 106.4 . . ?
Co1 O20 H20 106.4 2_566 . ?
Co3 O20 Co2 119.77(15) . . ?
Co3 O20 Co1 101.93(13) . 2_566 ?
Co3 O20 H20 106.4 . . ?
C30 O15 Co2 129.1(3) . . ?
C1 O6 Co2 129.3(3) . 1_554 ?
Co3 O19 H19A 109.5 . . ?
Co3 O19 H19B 109.6 . . ?
H19A O19 H19B 104.4 . . ?
C30 O16 Co3 129.8(3) . . ?
C1 O5 Co1 123.8(3) . . ?
Co1 O4 H4A 109.5 . . ?
Co1 O4 H4B 109.2 . . ?
H4A O4 H4B 104.5 . . ?
Co1 O3 H3A 116.2 . . ?
Co1 O3 H3B 116.3 . . ?
H3A O3 H3B 104.5 . . ?
Co3 O18 H18A 109.3 . . ?
Co3 O18 H18B 109.6 . . ?
H18A O18 H18B 104.4 . . ?
Co3 O17 H17A 109.6 . . ?
Co3 O17 H17B 109.4 . . ?
H17A O17 H17B 104.4 . . ?
Co1 O2 Co3 93.33(13) . 2_566 ?
Co1 O2 H2 110(6) . . ?
Co3 O2 H2 104(6) 2_566 . ?
HW1A OW1 HW1B 104.5 . . ?
Co1 O1 H1A 127.1 . . ?
Co1 O1 H1B 126.6 . . ?
H1A O1 H1B 104.5 . . ?
C9 N1 C7 118.7(4) . . ?
C9 N1 C10 124.9(4) . . ?
C10 N1 C7 116.3(4) . . ?
C22 N2 C24 118.0(4) . . ?
C22 N2 C21 125.1(4) . . ?
C21 N2 C24 116.9(4) . . ?
O15 C30 C26 118.4(4) . . ?
O16 C30 O15 125.3(4) . . ?
O16 C30 C26 116.2(4) . . ?
C3 C4 C5 120.1(4) . . ?
C6 C4 C3 119.3(4) . . ?
C6 C4 C5 120.6(4) . . ?
O6 C1 C2 118.1(4) . . ?
O5 C1 O6 124.7(4) . . ?
O5 C1 C2 117.3(4) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 C8 119.6(4) . . ?
C8 C2 C1 119.7(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.3(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.4 . . ?
C2 C8 H8 120.7 . . ?
C7 C8 C2 118.7(5) . . ?
C7 C8 H8 120.7 . . ?
C4 C6 H6 120.3 . . ?
C4 C6 C7 119.3(5) . . ?
C7 C6 H6 120.3 . . ?
C16 C17 C11 119.8(5) . . ?
C16 C17 C18 121.5(5) . . ?
C18 C17 C11 118.8(5) . . ?
C17 C16 C22 120.2(5) . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 C22 119.3(5) . . ?
C8 C7 N1 118.5(4) . . ?
C8 C7 C6 121.9(4) . . ?
C6 C7 N1 119.5(4) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C25 C26 C30 117.9(4) . . ?
C25 C26 C27 120.4(5) . . ?
C27 C26 C30 121.7(4) . . ?
C12 C11 C17 118.9(5) . . ?
C13 C11 C17 119.5(5) . . ?
C13 C11 C12 121.6(4) . . ?
O9 C9 N1 121.0(4) . . ?
O9 C9 C13 121.6(5) . . ?
N1 C9 C13 117.4(4) . . ?
C27 C28 C23 120.0(5) . . ?
C27 C28 C29 120.8(5) . . ?
C23 C28 C29 119.1(5) . . ?
C25 C24 N2 119.3(5) . . ?
C23 C24 N2 119.4(5) . . ?
C23 C24 C25 121.3(5) . . ?
C28 C23 H23 120.4 . . ?
C24 C23 C28 119.2(5) . . ?
C24 C23 H23 120.4 . . ?
C17 C18 C21 119.2(5) . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 C21 120.2(5) . . ?
O11 C22 N2 121.7(5) . . ?
O11 C22 C16 121.9(5) . . ?
N2 C22 C16 116.4(5) . . ?
C13 C20 H20A 119.8 . . ?
C13 C20 C19 120.5(5) . . ?
C19 C20 H20A 119.8 . . ?
O7 C5 C4 117.5(4) . . ?
O8 C5 O7 124.7(5) . . ?
O8 C5 C4 117.7(4) . . ?
O12 C21 N2 120.8(5) . . ?
O12 C21 C18 122.8(5) . . ?
N2 C21 C18 116.4(5) . . ?
C11 C12 C10 119.5(5) . . ?
C14 C12 C11 120.3(5) . . ?
C14 C12 C10 120.2(5) . . ?
C11 C13 C9 119.8(5) . . ?
C20 C13 C11 120.3(5) . . ?
C20 C13 C9 119.9(5) . . ?
O10 C10 N1 121.3(4) . . ?
O10 C10 C12 122.0(5) . . ?
N1 C10 C12 116.7(5) . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.7(5) . . ?
C14 C15 H15 120.2 . . ?
O14 C29 C28 118.0(5) . . ?
O13 C29 O14 123.2(5) . . ?
O13 C29 C28 118.8(5) . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C12 C14 C15 120.9(5) . . ?
C12 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
HW2A OW2 HW2B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O20 H20 OW1 0.98 1.97 2.892(5) 155.9 2_566 yes
O19 H19A O6 0.85 1.91 2.753(5) 170.2 1_556 yes
O19 H19B O4 0.85 1.97 2.790(5) 160.7 2_666 yes
O4 H4A O7 0.85 1.84 2.657(5) 160.2 2_665 yes
O4 H4B O15 0.85 1.88 2.718(5) 166.9 1_554 yes
O3 H3A O7 0.85 2.78 3.368(5) 127.4 1_545 yes
O3 H3A O8 0.85 1.71 2.558(5) 176.3 1_545 yes
O3 H3B O17 0.85 2.16 2.900(5) 145.2 2_666 yes
O18 H18A O14 0.85 1.88 2.717(6) 165.5 1_565 yes
O18 H18B O3 0.85 1.96 2.798(6) 165.8 2_666 yes
O17 H17A O13 0.85 1.93 2.762(6) 165.9 1_565 yes
O17 H17B O9 0.85 2.05 2.876(5) 163.0 2_666 yes
OW1 HW1A O14 0.85 1.87 2.695(6) 162.1 1_554 yes
OW1 HW1B O18 0.85 2.17 2.783(6) 129.0 2_566 yes
OW1 HW1B O1 0.85 2.80 3.349(6) 124.1 2 yes
OW1 HW1B O7 0.85 2.66 3.305(6) 133.7 2_565 yes
O1 H1A O7 0.85 1.79 2.628(5) 169.7 1_545 yes
O1 H1B OW1 0.85 1.93 2.677(6) 145.7 . yes
C25 H25 O9 0.93 2.54 3.303(7) 139.3 2_666 yes
C3 H3 OW1 0.93 2.81 3.369(6) 120.0 2_565 yes
C27 H27 OW1 0.93 2.47 3.297(7) 148.7 1_556 yes
OW2 HW2A O2 0.85 1.82 2.666(8) 179.0 . yes
OW2 HW2B O11 0.85 2.39 3.018(9) 130.8 2_566 yes
O2 H2 O14 1.07(8) 1.77(9) 2.811(6) 163(10) 2_556 yes
O2 H2 O13 1.07(8) 2.83(12) 3.410(6) 114(6) 2_556 yes

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
Co2 O15 C30 O16 45.2(7) . . . . ?
Co2 O15 C30 C26 -132.1(4) . . . . ?
Co2 O6 C1 O5 44.2(7) 1_554 . . . ?
Co2 O6 C1 C2 -135.2(4) 1_554 . . . ?
Co1 O5 C1 O6 15.7(7) . . . . ?
Co1 O5 C1 C2 -165.0(3) . . . . ?
Co3 O16 C30 O15 4.8(8) . . . . ?
Co3 O16 C30 C26 -177.8(3) . . . . ?
O15 C30 C26 C25 -179.7(5) . . . . ?
O15 C30 C26 C27 2.6(7) . . . . ?
O6 C1 C2 C3 -8.6(7) . . . . ?
O6 C1 C2 C8 170.2(5) . . . . ?
O16 C30 C26 C25 2.8(7) . . . . ?
O16 C30 C26 C27 -174.9(5) . . . . ?
O5 C1 C2 C3 172.0(5) . . . . ?
O5 C1 C2 C8 -9.2(7) . . . . ?
O9 C9 C13 C11 -175.9(5) . . . . ?
O9 C9 C13 C20 3.4(9) . . . . ?
N1 C9 C13 C11 3.1(8) . . . . ?
N1 C9 C13 C20 -177.6(5) . . . . ?
N2 C24 C23 C28 -178.5(5) . . . . ?
C4 C6 C7 N1 -177.5(5) . . . . ?
C4 C6 C7 C8 1.4(8) . . . . ?
C1 C2 C3 C4 179.8(5) . . . . ?
C1 C2 C8 C7 179.4(5) . . . . ?
C2 C8 C7 N1 179.5(5) . . . . ?
C2 C8 C7 C6 0.5(8) . . . . ?
C25 C24 C23 C28 1.2(9) . . . . ?
C3 C4 C6 C7 -2.2(8) . . . . ?
C3 C4 C5 O7 -13.4(8) . . . . ?
C3 C4 C5 O8 164.4(5) . . . . ?
C3 C2 C8 C7 -1.8(8) . . . . ?
C8 C2 C3 C4 1.0(7) . . . . ?
C6 C4 C3 C2 0.9(8) . . . . ?
C6 C4 C5 O7 167.9(5) . . . . ?
C6 C4 C5 O8 -14.3(8) . . . . ?
C17 C16 C22 O11 -171.7(5) . . . . ?
C17 C16 C22 N2 7.1(8) . . . . ?
C17 C16 C15 C14 0.1(9) . . . . ?
C17 C11 C12 C10 -179.5(5) . . . . ?
C17 C11 C12 C14 -0.8(8) . . . . ?
C17 C11 C13 C9 176.5(5) . . . . ?
C17 C11 C13 C20 -2.8(8) . . . . ?
C17 C18 C21 O12 -168.3(6) . . . . ?
C17 C18 C21 N2 11.3(7) . . . . ?
C17 C18 C19 C20 -1.5(9) . . . . ?
C16 C17 C11 C12 2.8(8) . . . . ?
C16 C17 C11 C13 -176.3(5) . . . . ?
C16 C17 C18 C21 -4.0(8) . . . . ?
C16 C17 C18 C19 178.4(5) . . . . ?
C16 C15 C14 C12 2.0(9) . . . . ?
C7 N1 C9 O9 2.3(8) . . . . ?
C7 N1 C9 C13 -176.7(5) . . . . ?
C7 N1 C10 O10 -3.7(8) . . . . ?
C7 N1 C10 C12 173.9(5) . . . . ?
C27 C28 C23 C24 0.7(9) . . . . ?
C27 C28 C29 O14 30.3(9) . . . . ?
C27 C28 C29 O13 -148.3(6) . . . . ?
C26 C25 C24 N2 178.6(5) . . . . ?
C26 C25 C24 C23 -1.1(8) . . . . ?
C26 C27 C28 C23 -2.7(9) . . . . ?
C26 C27 C28 C29 178.3(5) . . . . ?
C11 C17 C16 C22 174.0(5) . . . . ?
C11 C17 C16 C15 -2.5(8) . . . . ?
C11 C17 C18 C21 176.6(5) . . . . ?
C11 C17 C18 C19 -1.0(8) . . . . ?
C11 C12 C10 O10 -179.6(5) . . . . ?
C11 C12 C10 N1 2.8(8) . . . . ?
C11 C12 C14 C15 -1.6(9) . . . . ?
C9 N1 C7 C8 58.5(7) . . . . ?
C9 N1 C7 C6 -122.5(6) . . . . ?
C9 N1 C10 O10 -179.9(5) . . . . ?
C9 N1 C10 C12 -2.3(8) . . . . ?
C28 C27 C26 C30 -179.6(5) . . . . ?
C28 C27 C26 C25 2.8(8) . . . . ?
C24 N2 C22 O11 -2.2(8) . . . . ?
C24 N2 C22 C16 179.0(5) . . . . ?
C24 N2 C21 O12 -8.3(8) . . . . ?
C24 N2 C21 C18 172.0(5) . . . . ?
C24 C25 C26 C30 -178.7(5) . . . . ?
C24 C25 C26 C27 -0.9(8) . . . . ?
C23 C28 C29 O14 -148.7(6) . . . . ?
C23 C28 C29 O13 32.7(9) . . . . ?
C18 C17 C16 C22 -5.5(8) . . . . ?
C18 C17 C16 C15 178.1(5) . . . . ?
C18 C17 C11 C12 -177.8(5) . . . . ?
C18 C17 C11 C13 3.2(8) . . . . ?
C22 N2 C24 C25 -55.2(7) . . . . ?
C22 N2 C24 C23 124.5(6) . . . . ?
C22 N2 C21 O12 169.7(5) . . . . ?
C22 N2 C21 C18 -10.0(8) . . . . ?
C22 C16 C15 C14 -176.3(5) . . . . ?
C5 C4 C3 C2 -177.7(5) . . . . ?
C5 C4 C6 C7 176.5(5) . . . . ?
C21 N2 C24 C25 123.0(6) . . . . ?
C21 N2 C24 C23 -57.3(7) . . . . ?
C21 N2 C22 O11 179.8(5) . . . . ?
C21 N2 C22 C16 0.9(8) . . . . ?
C21 C18 C19 C20 -179.1(5) . . . . ?
C12 C11 C13 C9 -2.6(8) . . . . ?
C12 C11 C13 C20 178.1(5) . . . . ?
C13 C11 C12 C10 -0.4(8) . . . . ?
C13 C11 C12 C14 178.3(5) . . . . ?
C13 C20 C19 C18 1.9(9) . . . . ?
C10 N1 C7 C8 -117.9(6) . . . . ?
C10 N1 C7 C6 61.1(7) . . . . ?
C10 N1 C9 O9 178.4(5) . . . . ?
C10 N1 C9 C13 -0.6(8) . . . . ?
C10 C12 C14 C15 177.1(5) . . . . ?
C15 C16 C22 O11 4.7(9) . . . . ?
C15 C16 C22 N2 -176.4(5) . . . . ?
C29 C28 C23 C24 179.7(5) . . . . ?
C19 C18 C21 O12 9.3(9) . . . . ?
C19 C18 C21 N2 -171.0(5) . . . . ?
C19 C20 C13 C11 0.3(9) . . . . ?
C19 C20 C13 C9 -179.0(6) . . . . ?
C14 C12 C10 O10 1.7(9) . . . . ?
C14 C12 C10 N1 -175.9(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 -0.209 0.000 0.500 365.0 91.9 ?

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