# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

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

data_Co_MOF
_audit_block_doi                 10.5517/ccdc.csd.cc2p9405
_database_code_depnum_ccdc_archive 'CCDC 2481426'
loop_
_audit_author_name
_audit_author_address
'Jian Luan'
;Shenyang University of Chemical Technology
China
;
_audit_update_record             
;
2026-03-11 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_audit_creation_date             2026-03-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C39 H29 Co N6 O8, 3(H2 O)'
_chemical_formula_sum            'C39 H35 Co N6 O11'
_chemical_formula_weight         822.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4220(18)
_cell_length_b                   13.846(2)
_cell_length_c                   23.515(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.321(5)
_cell_angle_gamma                90
_cell_volume                     3708.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.216
_cell_measurement_theta_min      2.276
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0730 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.8746.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56250
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.276
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6349
_reflns_number_total             9226
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9226
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.012
_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)+(0.0592P)²+2.3863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB} of O1W, {H2WA,H2WB} of O2W, All N(H) groups
 At 1.5 times of:
  {H3WA,H3WB} of O3W, {H8A,H8B} of O8, {H4WA,H4WB} of O4W, {H4WG,H4WH} of
  O4WC, {H4WC,H4WD} of O4WA, {H2WC,H2WD} of O2W', {H4WE,H4WF} of O4WB
2. Uiso/Uaniso restraints and constraints
O4WA \\sim O4W \\sim O8 \\sim O4WC \\sim O4WB: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O4WB) \\sim Ueq, Uanis(O4WC) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O4W)
\\sim Ueq, Uanis(O4WA) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 1*[Sof(O4WB)+Sof(H4WE)+Sof(H4WF)]+1*[Sof(O4W)+Sof(H4WA)+Sof(H4WB)]+1*
 [Sof(O4WA)+Sof(H4WC)+Sof(H4WD)]+1*[Sof(O4WC)+Sof(H4WG)+Sof(H4WH)]+1*[Sof(O8)+
 Sof(H8A)+Sof(H8B)]=1 with esd of 0
 Sof(O2W')=Sof(H2WC)=Sof(H2WD)=1-FVAR(1)
 Sof(O2W)=Sof(H2WA)=Sof(H2WB)=FVAR(1)
 Sof(O4WB)=Sof(H4WE)=Sof(H4WF)=FVAR(2)
 Sof(O4W)=Sof(H4WA)=Sof(H4WB)=FVAR(3)
 Sof(O4WA)=Sof(H4WC)=Sof(H4WD)=FVAR(4)
 Sof(O4WC)=Sof(H4WG)=Sof(H4WH)=FVAR(5)
 Sof(O8)=Sof(H8A)=Sof(H8B)=FVAR(6)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O2W'(H2WC,H2WD), O4W(H4WA,H4WB), O4WA(H4WC,
 H4WD), O4WB(H4WE,H4WF), O4WC(H4WG,H4WH), O8(H8A,H8B)
4.b Free rotating group:
 O3W(H3WA,H3WB)
4.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N6(H6), C1(H1), C2(H2), C3(H3A), C5(H5), C8(H8), C9(H9),
 C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C26(H26), C27(H27), C30(H30), C31(H31), C35(H35),
 C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 -0.98413(2) -0.11819(2) 0.25707(2) 0.03072(10) Uani 1 1 d . . . . .
O1 O -0.80484(13) -0.10437(13) 0.25798(7) 0.0400(4) Uani 1 1 d . . . . .
O1W O -0.97877(16) -0.04438(14) 0.33609(8) 0.0510(5) Uani 1 1 d . . . . .
H1WA H -1.0434 -0.0472 0.3517 0.061 Uiso 1 1 d R . . . .
H1WB H -0.9263 -0.0316 0.3626 0.061 Uiso 1 1 d R . . . .
O2 O -0.77084(15) -0.07125(14) 0.16776(7) 0.0433(4) Uani 1 1 d . . . . .
O3 O -0.21016(17) -0.0891(2) 0.34400(9) 0.0852(9) Uani 1 1 d . . . . .
O4 O -0.16663(13) -0.12990(13) 0.25737(7) 0.0365(4) Uani 1 1 d . . . . .
O5 O -1.26707(17) 0.01308(14) 0.08253(9) 0.0513(5) Uani 1 1 d . . . . .
O6 O -1.74773(19) 0.36917(15) -0.04312(10) 0.0604(6) Uani 1 1 d . . . . .
O7 O -0.68726(15) -0.27495(12) 0.43410(8) 0.0408(4) Uani 1 1 d . . . . .
N1 N -1.01234(17) 0.01676(15) 0.21245(9) 0.0365(5) Uani 1 1 d . . . . .
N2 N -1.99615(16) 0.20914(15) -0.17984(9) 0.0354(5) Uani 1 1 d . . . . .
N3 N -1.26599(18) 0.17497(16) 0.06996(9) 0.0437(5) Uani 1 1 d . . . . .
H3 H -1.2250 0.2265 0.0762 0.052 Uiso 1 1 calc R . . . .
N4 N -1.70395(18) 0.21068(16) -0.05459(9) 0.0401(5) Uani 1 1 d . . . . .
H4 H -1.7307 0.1576 -0.0695 0.048 Uiso 1 1 calc R . . . .
N5 N -0.95622(16) -0.25134(15) 0.30534(8) 0.0335(4) Uani 1 1 d . . . . .
N6 N -0.68686(17) -0.43858(14) 0.42348(8) 0.0320(4) Uani 1 1 d . . . . .
H6 H -0.7213 -0.4845 0.4041 0.038 Uiso 1 1 calc R . . . .
C1 C -0.9381(2) 0.09177(18) 0.21794(10) 0.0353(5) Uani 1 1 d . . . . .
H1 H -0.8750 0.0886 0.2453 0.042 Uiso 1 1 calc R . . . .
C2 C -0.9518(2) 0.17301(18) 0.18474(11) 0.0365(5) Uani 1 1 d . . . . .
H2 H -0.8997 0.2244 0.1904 0.044 Uiso 1 1 calc R . . . .
C3 C -1.0433(2) 0.17845(18) 0.14264(10) 0.0364(5) Uani 1 1 d . . . . .
H3A H -1.0528 0.2325 0.1192 0.044 Uiso 1 1 calc R . . . .
C4 C -1.1202(2) 0.10138(17) 0.13641(10) 0.0334(5) Uani 1 1 d . . . . .
C5 C -1.1020(2) 0.02370(18) 0.17289(11) 0.0385(6) Uani 1 1 d . . . . .
H5 H -1.1555 -0.0269 0.1696 0.046 Uiso 1 1 calc R . . . .
C6 C -1.2233(2) 0.09254(19) 0.09314(11) 0.0370(6) Uani 1 1 d . . . . .
C7 C -1.3740(2) 0.18393(19) 0.03574(11) 0.0386(6) Uani 1 1 d . . . . .
C8 C -1.4138(2) 0.1154(2) -0.00321(12) 0.0459(7) Uani 1 1 d . . . . .
H8 H -1.3679 0.0616 -0.0097 0.055 Uiso 1 1 calc R . . . .
C9 C -1.5228(2) 0.1266(2) -0.03295(11) 0.0451(6) Uani 1 1 d . . . . .
H9 H -1.5497 0.0798 -0.0591 0.054 Uiso 1 1 calc R . . . .
C10 C -1.5914(2) 0.20608(19) -0.02410(10) 0.0361(5) Uani 1 1 d . . . . .
C11 C -1.5509(2) 0.2750(2) 0.01484(12) 0.0500(7) Uani 1 1 d . . . . .
H11 H -1.5966 0.3289 0.0214 0.060 Uiso 1 1 calc R . . . .
C12 C -1.4422(2) 0.2637(2) 0.04419(13) 0.0488(7) Uani 1 1 d . . . . .
H12 H -1.4148 0.3109 0.0700 0.059 Uiso 1 1 calc R . . . .
C13 C -1.7729(2) 0.2889(2) -0.06263(11) 0.0411(6) Uani 1 1 d . . . . .
C14 C -1.8864(2) 0.27653(19) -0.09800(10) 0.0376(6) Uani 1 1 d . . . . .
C15 C -1.8975(2) 0.21639(19) -0.14488(10) 0.0359(5) Uani 1 1 d . . . . .
H15 H -1.8333 0.1787 -0.1528 0.043 Uiso 1 1 calc R . . . .
C16 C -2.0847(2) 0.3253(2) -0.12121(13) 0.0497(7) Uani 1 1 d . . . . .
H16 H -2.1507 0.3611 -0.1137 0.060 Uiso 1 1 calc R . . . .
C17 C -2.0871(2) 0.26462(19) -0.16733(12) 0.0409(6) Uani 1 1 d . . . . .
H17 H -2.1556 0.2617 -0.1913 0.049 Uiso 1 1 calc R . . . .
C18 C -1.9824(2) 0.3324(2) -0.08607(12) 0.0481(7) Uani 1 1 d . . . . .
H18 H -1.9779 0.3741 -0.0549 0.058 Uiso 1 1 calc R . . . .
C19 C -1.0342(2) -0.32401(19) 0.30126(10) 0.0375(6) Uani 1 1 d . . . . .
H19 H -1.1011 -0.3169 0.2765 0.045 Uiso 1 1 calc R . . . .
C20 C -1.0204(2) -0.40824(18) 0.33180(11) 0.0377(6) Uani 1 1 d . . . . .
H20 H -1.0770 -0.4566 0.3280 0.045 Uiso 1 1 calc R . . . .
C21 C -0.9207(2) -0.41987(18) 0.36833(10) 0.0353(5) Uani 1 1 d . . . . .
H21 H -0.9089 -0.4765 0.3892 0.042 Uiso 1 1 calc R . . . .
C22 C -0.83902(19) -0.34634(17) 0.37333(9) 0.0299(5) Uani 1 1 d . . . . .
C23 C -0.86102(19) -0.26288(17) 0.34153(10) 0.0319(5) Uani 1 1 d . . . . .
H23 H -0.8070 -0.2126 0.3456 0.038 Uiso 1 1 calc R . . . .
C24 C -0.73000(19) -0.34943(18) 0.41348(9) 0.0308(5) Uani 1 1 d . . . . .
C25 C -0.59127(19) -0.46613(16) 0.46220(9) 0.0288(5) Uani 1 1 d . . . . .
C26 C -0.5288(2) -0.40250(18) 0.49874(10) 0.0375(6) Uani 1 1 d . . . . .
H26 H -0.5472 -0.3371 0.4981 0.045 Uiso 1 1 calc R . . . .
C27 C -0.4387(2) -0.43701(17) 0.53621(10) 0.0367(6) Uani 1 1 d . . . . .
H27 H -0.3977 -0.3941 0.5608 0.044 Uiso 1 1 calc R . . . .
C28 C -0.73810(19) -0.08938(17) 0.21801(10) 0.0323(5) Uani 1 1 d . . . . .
C29 C -0.60797(18) -0.09742(17) 0.23613(10) 0.0305(5) Uani 1 1 d . . . . .
C30 C -0.5611(2) -0.0429(2) 0.28037(11) 0.0402(6) Uani 1 1 d . . . . .
H30 H -0.6092 -0.0014 0.2992 0.048 Uiso 1 1 calc R . . . .
C31 C -0.4409(2) -0.0485(2) 0.29793(11) 0.0403(6) Uani 1 1 d . . . . .
H31 H -0.4100 -0.0075 0.3266 0.048 Uiso 1 1 calc R . . . .
C32 C -0.36835(19) -0.11294(18) 0.27388(10) 0.0339(5) Uani 1 1 d . . . . .
C33 C -0.2383(2) -0.1113(2) 0.29367(11) 0.0401(6) Uani 1 1 d . . . . .
C34 C -0.41610(18) -0.17674(17) 0.23022(10) 0.0314(5) Uani 1 1 d . . . . .
C35 C -0.3535(2) -0.25637(19) 0.20969(12) 0.0402(6) Uani 1 1 d . . . . .
H35 H -0.2767 -0.2672 0.2242 0.048 Uiso 1 1 calc R . . . .
C36 C -0.4027(2) -0.3171(2) 0.16949(13) 0.0482(7) Uani 1 1 d . . . . .
H36 H -0.3601 -0.3698 0.1577 0.058 Uiso 1 1 calc R . . . .
C37 C -0.5176(2) -0.3011(2) 0.14545(13) 0.0474(7) Uani 1 1 d . . . . .
H37 H -0.5493 -0.3408 0.1163 0.057 Uiso 1 1 calc R . . . .
C38 C -0.5820(2) -0.22770(19) 0.16499(11) 0.0410(6) Uani 1 1 d . . . . .
H38 H -0.6581 -0.2179 0.1490 0.049 Uiso 1 1 calc R . . . .
C39 C -0.53656(18) -0.16549(17) 0.20912(10) 0.0315(5) Uani 1 1 d . . . . .
O2W O -0.3337(6) -0.1289(11) 0.4321(4) 0.073(3) Uani 0.61(4) 1 d . . P A 1
H2WA H -0.3101 -0.0854 0.4102 0.088 Uiso 0.61(4) 1 d R . P A 1
H2WB H -0.3857 -0.0883 0.4402 0.088 Uiso 0.61(4) 1 d R . P A 1
O2W' O -0.3372(10) -0.075(3) 0.4423(7) 0.095(7) Uani 0.39(4) 1 d . . P A 2
H2WC H -0.3215 -0.0721 0.4075 0.143 Uiso 0.39(4) 1 d R . P A 2
H2WD H -0.2737 -0.0578 0.4609 0.143 Uiso 0.39(4) 1 d R . P A 2
O3W O -0.5824(3) -0.0887(3) 0.4338(2) 0.1292(13) Uani 1 1 d . . . . .
H3WA H -0.5775 -0.1499 0.4359 0.194 Uiso 1 1 d G . . . .
H3WB H -0.6467 -0.0731 0.4156 0.194 Uiso 1 1 d G . . . .
O4W O -0.8044(5) 0.0080(5) 0.4222(3) 0.083(2) Uani 0.456(3) 1 d . U P B 1
H4WA H -0.7798 -0.0500 0.4224 0.125 Uiso 0.456(3) 1 d R . P B 1
H4WB H -0.7481 0.0399 0.4388 0.125 Uiso 0.456(3) 1 d R . P B 1
O4WA O -0.7677(18) -0.0194(16) 0.3890(11) 0.083(5) Uani 0.137(3) 1 d . U P C 2
H4WC H -0.7118 0.0000 0.3700 0.125 Uiso 0.137(3) 1 d R . P C 2
H4WD H -0.7915 0.0312 0.4050 0.125 Uiso 0.137(3) 1 d R . P C 2
O4WB O -0.9301(14) 0.0025(8) 0.5307(7) 0.068(4) Uani 0.169(3) 1 d . U P D -1
H4WE H -0.9491 0.0028 0.4951 0.102 Uiso 0.169(3) 1 d R . P D -1
H4WF H -0.9825 -0.0317 0.5448 0.102 Uiso 0.169(3) 1 d R . P D -1
O4WC O -0.849(2) 0.0234(12) 0.5028(10) 0.067(4) Uani 0.131(3) 1 d . U P E 4
H4WG H -0.8279 0.0726 0.4846 0.101 Uiso 0.131(3) 1 d R . P E 4
H4WH H -0.9236 0.0221 0.4964 0.101 Uiso 0.131(3) 1 d R . P E 4
O8 O -0.792(2) 0.0368(17) 0.4705(13) 0.075(4) Uani 0.107(3) 1 d . U P F 5
H8A H -0.8315 0.0879 0.4639 0.113 Uiso 0.107(3) 1 d R . P F 5
H8B H -0.7208 0.0563 0.4748 0.113 Uiso 0.107(3) 1 d R . P F 5


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0553(16) . ?
Co1 O1W 2.1176(19) . ?
Co1 O4 2.0912(15) 1_455 ?
Co1 N1 2.155(2) . ?
Co1 N2 2.207(2) 3_255 ?
Co1 N5 2.176(2) . ?
O1 C28 1.271(3) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
O2 C28 1.238(3) . ?
O3 C33 1.242(3) . ?
O4 Co1 2.0913(15) 1_655 ?
O4 C33 1.253(3) . ?
O5 C6 1.226(3) . ?
O6 C13 1.228(3) . ?
O7 C24 1.225(3) . ?
N1 C1 1.341(3) . ?
N1 C5 1.334(3) . ?
N2 Co1 2.207(2) 3_255 ?
N2 C15 1.348(3) . ?
N2 C17 1.343(3) . ?
N3 H3 0.8600 . ?
N3 C6 1.341(3) . ?
N3 C7 1.427(3) . ?
N4 H4 0.8600 . ?
N4 C10 1.425(3) . ?
N4 C13 1.345(3) . ?
N5 C19 1.343(3) . ?
N5 C23 1.339(3) . ?
N6 H6 0.8600 . ?
N6 C24 1.343(3) . ?
N6 C25 1.420(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.382(3) . ?
C4 C5 1.382(3) . ?
C4 C6 1.502(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.372(4) . ?
C7 C12 1.375(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(4) . ?
C10 C11 1.378(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.496(3) . ?
C14 C15 1.380(4) . ?
C14 C18 1.388(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.371(4) . ?
C16 C18 1.383(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.373(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C22 C23 1.389(3) . ?
C22 C24 1.506(3) . ?
C23 H23 0.9300 . ?
C25 C26 1.390(3) . ?
C25 C27 1.384(3) 3_446 ?
C26 H26 0.9300 . ?
C26 C27 1.388(3) . ?
C27 C25 1.384(3) 3_446 ?
C27 H27 0.9300 . ?
C28 C29 1.519(3) . ?
C29 C30 1.362(3) . ?
C29 C39 1.427(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.406(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(3) . ?
C32 C33 1.523(3) . ?
C32 C34 1.431(3) . ?
C34 C35 1.418(3) . ?
C34 C39 1.435(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.355(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.408(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.355(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.417(3) . ?
O2W H2WA 0.8502 . ?
O2W H2WB 0.8500 . ?
O2W' H2WC 0.8500 . ?
O2W' H2WD 0.8502 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8498 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8499 . ?
O4WA H4WC 0.8503 . ?
O4WA H4WD 0.8500 . ?
O4WB H4WE 0.8502 . ?
O4WB H4WF 0.8500 . ?
O4WC H4WG 0.8500 . ?
O4WC H4WH 0.8500 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1W 89.02(7) . . ?
O1 Co1 O4 178.80(8) . 1_455 ?
O1 Co1 N1 92.10(7) . . ?
O1 Co1 N2 95.83(7) . 3_255 ?
O1 Co1 N5 88.09(7) . . ?
O1W Co1 N1 90.12(8) . . ?
O1W Co1 N2 172.60(8) . 3_255 ?
O1W Co1 N5 87.58(8) . . ?
O4 Co1 O1W 89.85(7) 1_455 . ?
O4 Co1 N1 87.50(7) 1_455 . ?
O4 Co1 N2 85.33(7) 1_455 3_255 ?
O4 Co1 N5 92.27(7) 1_455 . ?
N1 Co1 N2 95.27(8) . 3_255 ?
N1 Co1 N5 177.69(8) . . ?
N5 Co1 N2 87.00(8) . 3_255 ?
C28 O1 Co1 131.30(15) . . ?
Co1 O1W H1WA 112.9 . . ?
Co1 O1W H1WB 135.7 . . ?
H1WA O1W H1WB 106.2 . . ?
C33 O4 Co1 133.55(16) . 1_655 ?
C1 N1 Co1 123.66(15) . . ?
C5 N1 Co1 118.73(17) . . ?
C5 N1 C1 117.3(2) . . ?
C15 N2 Co1 124.97(16) . 3_255 ?
C17 N2 Co1 118.29(16) . 3_255 ?
C17 N2 C15 116.7(2) . . ?
C6 N3 H3 117.4 . . ?
C6 N3 C7 125.2(2) . . ?
C7 N3 H3 117.4 . . ?
C10 N4 H4 116.4 . . ?
C13 N4 H4 116.4 . . ?
C13 N4 C10 127.1(2) . . ?
C19 N5 Co1 121.82(15) . . ?
C23 N5 Co1 120.85(16) . . ?
C23 N5 C19 117.3(2) . . ?
C24 N6 H6 116.1 . . ?
C24 N6 C25 127.8(2) . . ?
C25 N6 H6 116.1 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(2) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 C2 118.2(2) . . ?
C4 C3 H3A 120.9 . . ?
C3 C4 C6 126.4(2) . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 C6 115.5(2) . . ?
N1 C5 C4 124.1(2) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
O5 C6 N3 123.4(2) . . ?
O5 C6 C4 119.9(2) . . ?
N3 C6 C4 116.7(2) . . ?
C8 C7 N3 123.0(2) . . ?
C8 C7 C12 119.3(2) . . ?
C12 C7 N3 117.6(2) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 N4 117.5(2) . . ?
C9 C10 C11 119.2(2) . . ?
C11 C10 N4 123.2(2) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 121.0(3) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
O6 C13 N4 124.0(2) . . ?
O6 C13 C14 118.7(2) . . ?
N4 C13 C14 117.3(2) . . ?
C15 C14 C13 122.5(2) . . ?
C15 C14 C18 118.2(2) . . ?
C18 C14 C13 119.2(2) . . ?
N2 C15 C14 123.7(2) . . ?
N2 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C17 C16 H16 120.6 . . ?
C17 C16 C18 118.9(2) . . ?
C18 C16 H16 120.6 . . ?
N2 C17 C16 123.6(2) . . ?
N2 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
C14 C18 H18 120.5 . . ?
C16 C18 C14 118.9(3) . . ?
C16 C18 H18 120.5 . . ?
N5 C19 H19 118.3 . . ?
N5 C19 C20 123.4(2) . . ?
C20 C19 H19 118.3 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.7(2) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 118.3(2) . . ?
C21 C22 C24 123.7(2) . . ?
C23 C22 C24 118.0(2) . . ?
N5 C23 C22 123.1(2) . . ?
N5 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
O7 C24 N6 125.0(2) . . ?
O7 C24 C22 120.7(2) . . ?
N6 C24 C22 114.3(2) . . ?
C26 C25 N6 124.1(2) . . ?
C27 C25 N6 117.0(2) 3_446 . ?
C27 C25 C26 118.9(2) 3_446 . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C27 C26 121.4(2) 3_446 . ?
C25 C27 H27 119.3 3_446 . ?
C26 C27 H27 119.3 . . ?
O1 C28 C29 114.2(2) . . ?
O2 C28 O1 125.7(2) . . ?
O2 C28 C29 120.1(2) . . ?
C30 C29 C28 119.6(2) . . ?
C30 C29 C39 120.1(2) . . ?
C39 C29 C28 120.2(2) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(2) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C33 118.1(2) . . ?
C31 C32 C34 119.3(2) . . ?
C34 C32 C33 122.6(2) . . ?
O3 C33 O4 124.4(2) . . ?
O3 C33 C32 118.2(2) . . ?
O4 C33 C32 117.5(2) . . ?
C32 C34 C39 119.0(2) . . ?
C35 C34 C32 123.3(2) . . ?
C35 C34 C39 117.5(2) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(2) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.8(2) . . ?
C39 C38 H38 119.1 . . ?
C29 C39 C34 118.9(2) . . ?
C38 C39 C29 122.5(2) . . ?
C38 C39 C34 118.4(2) . . ?
H2WA O2W H2WB 85.7 . . ?
H2WC O2W' H2WD 104.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 104.5 . . ?
H4WC O4WA H4WD 104.5 . . ?
H4WE O4WB H4WF 104.5 . . ?
H4WG O4WC H4WH 104.5 . . ?
H8A O8 H8B 104.5 . . ?

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 O1 C28 O2 6.6(4) . . . . ?
Co1 O1 C28 C29 -172.18(15) . . . . ?
Co1 O4 C33 O3 -8.6(5) 1_655 . . . ?
Co1 O4 C33 C32 169.26(16) 1_655 . . . ?
Co1 N1 C1 C2 173.09(18) . . . . ?
Co1 N1 C5 C4 -171.2(2) . . . . ?
Co1 N2 C15 C14 177.58(19) 3_255 . . . ?
Co1 N2 C17 C16 -178.8(2) 3_255 . . . ?
Co1 N5 C19 C20 -178.8(2) . . . . ?
Co1 N5 C23 C22 -179.99(17) . . . . ?
O1 C28 C29 C30 -55.2(3) . . . . ?
O1 C28 C29 C39 121.4(2) . . . . ?
O2 C28 C29 C30 126.0(3) . . . . ?
O2 C28 C29 C39 -57.5(3) . . . . ?
O6 C13 C14 C15 143.1(3) . . . . ?
O6 C13 C14 C18 -32.1(4) . . . . ?
N1 C1 C2 C3 -1.7(4) . . . . ?
N3 C7 C8 C9 176.7(3) . . . . ?
N3 C7 C12 C11 -176.5(3) . . . . ?
N4 C10 C11 C12 177.8(3) . . . . ?
N4 C13 C14 C15 -36.4(4) . . . . ?
N4 C13 C14 C18 148.4(3) . . . . ?
N5 C19 C20 C21 -0.7(4) . . . . ?
N6 C25 C26 C27 178.2(2) . . . . ?
C1 N1 C5 C4 2.2(4) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C4 C6 -179.1(2) . . . . ?
C3 C4 C5 N1 -2.5(4) . . . . ?
C3 C4 C6 O5 162.2(3) . . . . ?
C3 C4 C6 N3 -20.9(4) . . . . ?
C5 N1 C1 C2 0.0(4) . . . . ?
C5 C4 C6 O5 -17.5(4) . . . . ?
C5 C4 C6 N3 159.4(2) . . . . ?
C6 N3 C7 C8 -38.1(4) . . . . ?
C6 N3 C7 C12 139.5(3) . . . . ?
C6 C4 C5 N1 177.2(2) . . . . ?
C7 N3 C6 O5 7.8(4) . . . . ?
C7 N3 C6 C4 -169.0(2) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C7 C12 C11 1.2(5) . . . . ?
C8 C9 C10 N4 -177.7(3) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 N4 C13 O6 -1.4(4) . . . . ?
C10 N4 C13 C14 178.0(2) . . . . ?
C10 C11 C12 C7 -0.9(5) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
C13 N4 C10 C9 -163.7(3) . . . . ?
C13 N4 C10 C11 18.8(4) . . . . ?
C13 C14 C15 N2 -175.0(2) . . . . ?
C13 C14 C18 C16 175.8(3) . . . . ?
C15 N2 C17 C16 -1.2(4) . . . . ?
C15 C14 C18 C16 0.3(4) . . . . ?
C17 N2 C15 C14 0.2(4) . . . . ?
C17 C16 C18 C14 -1.3(4) . . . . ?
C18 C14 C15 N2 0.2(4) . . . . ?
C18 C16 C17 N2 1.8(4) . . . . ?
C19 N5 C23 C22 1.6(4) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C20 C21 C22 C24 177.4(2) . . . . ?
C21 C22 C23 N5 -1.6(4) . . . . ?
C21 C22 C24 O7 -149.8(2) . . . . ?
C21 C22 C24 N6 30.4(3) . . . . ?
C23 N5 C19 C20 -0.4(4) . . . . ?
C23 C22 C24 O7 27.2(3) . . . . ?
C23 C22 C24 N6 -152.6(2) . . . . ?
C24 N6 C25 C26 2.9(4) . . . . ?
C24 N6 C25 C27 -178.4(2) . . . 3_446 ?
C24 C22 C23 N5 -178.7(2) . . . . ?
C25 N6 C24 O7 5.3(4) . . . . ?
C25 N6 C24 C22 -174.9(2) . . . . ?
C25 C26 C27 C25 0.6(4) . . . 3_446 ?
C27 C25 C26 C27 -0.5(4) 3_446 . . . ?
C28 C29 C30 C31 -179.8(2) . . . . ?
C28 C29 C39 C34 -175.1(2) . . . . ?
C28 C29 C39 C38 0.0(3) . . . . ?
C29 C30 C31 C32 -4.2(4) . . . . ?
C30 C29 C39 C34 1.4(3) . . . . ?
C30 C29 C39 C38 176.6(2) . . . . ?
C30 C31 C32 C33 177.4(2) . . . . ?
C30 C31 C32 C34 -0.7(4) . . . . ?
C31 C32 C33 O3 32.4(4) . . . . ?
C31 C32 C33 O4 -145.5(3) . . . . ?
C31 C32 C34 C35 -168.8(2) . . . . ?
C31 C32 C34 C39 5.7(3) . . . . ?
C32 C34 C35 C36 178.0(2) . . . . ?
C32 C34 C39 C29 -6.1(3) . . . . ?
C32 C34 C39 C38 178.6(2) . . . . ?
C33 C32 C34 C35 13.2(4) . . . . ?
C33 C32 C34 C39 -172.3(2) . . . . ?
C34 C32 C33 O3 -149.5(3) . . . . ?
C34 C32 C33 O4 32.5(4) . . . . ?
C34 C35 C36 C37 1.9(4) . . . . ?
C35 C34 C39 C29 168.8(2) . . . . ?
C35 C34 C39 C38 -6.6(3) . . . . ?
C35 C36 C37 C38 -3.8(4) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
C37 C38 C39 C29 -170.3(2) . . . . ?
C37 C38 C39 C34 4.9(4) . . . . ?
C39 C29 C30 C31 3.7(4) . . . . ?
C39 C34 C35 C36 3.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
