# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc2hy8xn
_database_code_depnum_ccdc_archive 'CCDC 2322052'
loop_
_audit_author_name
_audit_author_address
'Shuwei Deng'
;Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2023-12-27 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_audit_creation_date             2023-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39.5 H31.5 Co3 N4 O13'
_chemical_formula_sum            'C39.50 H31.50 Co3 N4 O13'
_chemical_formula_weight         946.98
_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/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                   17.6741(16)
_cell_length_b                   9.7729(9)
_cell_length_c                   25.265(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.688(3)
_cell_angle_gamma                90
_cell_volume                     4324.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8955
_cell_measurement_temperature    293.45
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      3.25
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0695 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.9005.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1926
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46700
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.918
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_temperature      293.45
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6598
_reflns_number_total             10381
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10381
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.079
_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)+(0.1765P)²+12.3160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.3076
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9198(12)
 0.0802(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C37-C15
 1.49 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C12 \\sim N4 \\sim C42 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C27, C29, C18, C4, N1, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: C27(0.5) H27(0.5) C4(0.5) H4(0.5) C28(0.5) H28(0.5) C18(0.5)
 H18(0.5) C29(0.5) H29(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C22(H22), C7(H7), C31(H31), C33(H33), C35(H35), C39(H39), C41(H41),
 C2(H2), C25(H25), C16(H16), C27(H27), C4(H4), C28(H28), C18(H18), C29(H29),
 C12(H12), C30(H30), C19(H19), C34(H34), C21(H21), C36(H36), C14(H14), C38(H38),
  C23(H23), C40(H40)
7.b Fitted hexagon refined as free rotating group:
 N1(C27,C4,C28,C18,C29), C36(C14,C38,N3,C23,C40)
7.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C42(H42A,H42B,H42C)
;
_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 0.75029(5) 0.48814(9) 0.25453(3) 0.0213(2) Uani 1 1 d . . . . .
Co3 Co 0.77958(6) 0.42221(9) 0.39209(4) 0.0265(3) Uani 1 1 d . . . . .
Co2 Co 0.27917(6) 1.07364(10) 0.38145(4) 0.0280(3) Uani 1 1 d . . . . .
O1 O 0.7144(3) -0.3519(5) 0.1992(2) 0.0300(11) Uani 1 1 d . . . . .
O4 O -0.1470(3) 0.5812(6) 0.3887(2) 0.0354(12) Uani 1 1 d . . . . .
O6 O 0.1513(3) 0.9512(6) 0.2774(2) 0.0366(13) Uani 1 1 d . . . . .
O8 O -0.1886(3) 0.6298(5) 0.3036(2) 0.0340(12) Uani 1 1 d . . . . .
O10 O 0.1775(3) 0.9720(6) 0.3665(2) 0.0367(12) Uani 1 1 d . . . . .
O12 O 0.7872(3) 0.3358(5) 0.3136(2) 0.0287(11) Uani 1 1 d . . . . .
O13 O 0.6804(3) 0.5271(6) 0.3764(2) 0.0360(12) Uani 1 1 d . . . . .
O7 O 0.6519(3) 0.5184(6) 0.2874(2) 0.0372(13) Uani 1 1 d . . . . .
O2 O 0.3113(3) 0.8495(6) 0.2957(2) 0.0349(12) Uani 1 1 d . . . . .
O9 O 0.7654(5) -0.2255(6) 0.1424(3) 0.0549(19) Uani 1 1 d . . . . .
O5 O 0.3461(3) 0.9078(7) 0.3808(2) 0.0452(15) Uani 1 1 d . . . . .
O11 O 0.7255(4) 0.2237(6) 0.3693(2) 0.0415(14) Uani 1 1 d . . . . .
O3 O 0.8815(4) 0.3028(7) 0.4188(3) 0.0531(17) Uani 1 1 d . . . . .
C1 C -0.1412(4) 0.6377(7) 0.3439(3) 0.0296(15) Uani 1 1 d . . . . .
C5 C 0.1371(4) 0.9337(8) 0.3245(3) 0.0312(16) Uani 1 1 d . . . . .
C11 C 0.7511(5) 0.1060(7) 0.2912(3) 0.0302(15) Uani 1 1 d . . . . .
C13 C -0.0696(4) 0.7191(8) 0.3407(3) 0.0312(16) Uani 1 1 d . . . . .
C15 C 0.3555(4) 0.8461(7) 0.3381(3) 0.0281(15) Uani 1 1 d D . . . .
C17 C 0.7056(5) -0.0053(7) 0.2989(3) 0.0343(17) Uani 1 1 d . . . . .
H17 H 0.676055 -0.003366 0.326767 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6380(4) 0.5499(8) 0.3328(3) 0.0297(16) Uani 1 1 d . . . . .
C20 C 0.5636(5) 0.6217(8) 0.3357(3) 0.0359(17) Uani 1 1 d . . . . .
C22 C 0.7964(5) 0.1015(8) 0.2508(3) 0.0388(19) Uani 1 1 d . . . . .
H22 H 0.828439 0.174708 0.246031 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7481(5) -0.1215(7) 0.2252(3) 0.0305(15) Uani 1 1 d . . . . .
C26 C 0.7537(5) 0.2284(7) 0.3261(3) 0.0305(16) Uani 1 1 d . . . . .
C9 C 0.7434(5) -0.2401(7) 0.1870(3) 0.0307(15) Uani 1 1 d . . . . .
C8 C 0.0646(4) 0.8618(8) 0.3306(3) 0.0331(16) Uani 1 1 d . . . . .
C7 C -0.0193(5) 0.7525(11) 0.3856(4) 0.051(3) Uani 1 1 d . . . . .
H7 H -0.029472 0.725412 0.419212 0.061 Uiso 1 1 calc R U . . .
C31 C 0.7029(5) -0.1193(8) 0.2664(3) 0.0359(18) Uani 1 1 d . . . . .
H31 H 0.671549 -0.193062 0.271862 0.043 Uiso 1 1 calc R U . . .
C33 C -0.0537(5) 0.7575(12) 0.2909(4) 0.053(3) Uani 1 1 d . . . . .
H33 H -0.087700 0.736956 0.260615 0.063 Uiso 1 1 calc R U . . .
C35 C 0.7946(6) -0.0100(8) 0.2174(3) 0.041(2) Uani 1 1 d . . . . .
H35 H 0.824288 -0.011026 0.189640 0.049 Uiso 1 1 calc R U . . .
C37 C 0.4272(4) 0.7639(8) 0.3385(3) 0.0343(17) Uani 1 1 d D . . . .
C39 C 0.5502(5) 0.6902(12) 0.3817(4) 0.053(3) Uani 1 1 d . . . . .
H39 H 0.586956 0.689058 0.411661 0.064 Uiso 1 1 calc R U . . .
C41 C 0.0144(5) 0.8279(12) 0.2864(4) 0.056(3) Uani 1 1 d . . . . .
H41 H 0.025731 0.851969 0.252677 0.067 Uiso 1 1 calc R U . . .
C2 C 0.0455(5) 0.8257(11) 0.3805(3) 0.051(3) Uani 1 1 d . . . . .
H2 H 0.077505 0.851924 0.411069 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5093(6) 0.6250(13) 0.2919(4) 0.065(3) Uani 1 1 d . . . . .
H25 H 0.518113 0.580548 0.260715 0.079 Uiso 1 1 calc R U . . .
C16 C 0.4412(5) 0.6942(12) 0.2934(4) 0.058(3) Uani 1 1 d . . . . .
H16 H 0.404290 0.693620 0.263503 0.070 Uiso 1 1 calc R U . . .
N1 N 0.3954(6) 1.1765(11) 0.4034(5) 0.091(3) Uani 1 1 d G U . . .
C27 C 0.4358(9) 1.1279(18) 0.4506(5) 0.099(6) Uani 0.5 1 d G U P . .
H27 H 0.409715 1.097523 0.478027 0.119 Uiso 0.5 1 calc R U P . .
C4 C 0.5151(9) 1.125(2) 0.4570(7) 0.117(7) Uani 0.5 1 d G U P . .
H4 H 0.542111 1.092278 0.488579 0.140 Uiso 0.5 1 calc R U P . .
C28 C 0.5541(6) 1.170(2) 0.4160(10) 0.112(7) Uani 0.5 1 d G U P . .
H28 H 0.607154 1.168095 0.420243 0.134 Uiso 0.5 1 calc R U P . .
C18 C 0.5137(9) 1.219(2) 0.3687(8) 0.118(7) Uani 0.5 1 d G U P . .
H18 H 0.539800 1.249159 0.341355 0.141 Uiso 0.5 1 calc R U P . .
C29 C 0.4344(9) 1.2219(18) 0.3624(5) 0.110(6) Uani 0.5 1 d G U P . .
H29 H 0.407403 1.254405 0.330802 0.132 Uiso 0.5 1 calc R U P . .
C12 C 0.9345(6) 0.3077(13) 0.3918(6) 0.075(3) Uani 1 1 d . U . . .
H12 H 0.926473 0.352348 0.359025 0.090 Uiso 1 1 calc R U . . .
N4 N 1.0024(7) 0.2522(13) 0.4072(6) 0.095(3) Uani 1 1 d . U . . .
C30 C 0.4818(5) 0.7610(11) 0.3833(3) 0.049(2) Uani 1 1 d . . . . .
H30 H 0.472997 0.806121 0.414271 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2126(9) 0.9706(13) 0.5344(4) 0.075(4) Uani 1 1 d . . . . .
H19 H 0.196248 0.890642 0.549326 0.090 Uiso 1 1 calc R U . . .
C32 C 0.2342(8) 0.9693(10) 0.4838(4) 0.062(3) Uani 1 1 d . . . . .
H32 H 0.223(6) 0.893(13) 0.460(5) 0.075 Uiso 1 1 d . U . . .
N2 N 0.2600(4) 1.0795(7) 0.4610(3) 0.0355(15) Uani 1 1 d . . . . .
C3 C 0.2627(7) 1.1962(10) 0.4887(4) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.280(6) 1.277(11) 0.470(4) 0.063 Uiso 1 1 d . U . . .
C34 C 0.2407(8) 1.2041(12) 0.5391(4) 0.073(4) Uani 1 1 d . . . . .
H34 H 0.243232 1.287742 0.556777 0.088 Uiso 1 1 calc R U . . .
C21 C 0.2157(8) 1.0933(14) 0.5629(4) 0.073(3) Uani 1 1 d . . . . .
H21 H 0.201018 1.098071 0.596882 0.088 Uiso 1 1 calc R U . . .
C36 C 0.7355(7) 0.4130(10) 0.5799(2) 0.104(6) Uani 1 1 d G . . . .
H36 H 0.726384 0.409285 0.615265 0.125 Uiso 1 1 calc R U . . .
C14 C 0.8099(6) 0.4203(11) 0.5680(2) 0.117(6) Uani 1 1 d G . . . .
H14 H 0.850615 0.421447 0.595385 0.140 Uiso 1 1 calc R U . . .
C38 C 0.8234(4) 0.4259(10) 0.5151(3) 0.085(4) Uani 1 1 d G . . . .
H38 H 0.873239 0.430794 0.507098 0.102 Uiso 1 1 calc R U . . .
N3 N 0.7626(4) 0.4242(7) 0.47408(19) 0.0464(19) Uani 1 1 d G . . . .
C23 C 0.6881(4) 0.4169(9) 0.4860(3) 0.080(4) Uani 1 1 d G . . . .
H23 H 0.647402 0.415816 0.458567 0.096 Uiso 1 1 calc R U . . .
C40 C 0.6746(5) 0.4113(11) 0.5389(3) 0.114(6) Uani 1 1 d G . . . .
H40 H 0.624776 0.406469 0.546855 0.136 Uiso 1 1 calc R U . . .
C10 C 1.0640(9) 0.258(2) 0.3764(8) 0.123(6) Uani 1 1 d . U . . .
H10A H 1.045798 0.234950 0.339916 0.185 Uiso 1 1 calc R U . . .
H10B H 1.102746 0.193697 0.390377 0.185 Uiso 1 1 calc R U . . .
H10C H 1.085064 0.348464 0.377958 0.185 Uiso 1 1 calc R U . . .
C42 C 1.0185(11) 0.174(2) 0.4585(8) 0.151(7) Uani 1 1 d . U . . .
H42A H 1.015655 0.234277 0.488062 0.227 Uiso 1 1 calc R U . . .
H42B H 1.068707 0.134525 0.461269 0.227 Uiso 1 1 calc R U . . .
H42C H 0.981473 0.101993 0.458973 0.227 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.136(5) 1_565 ?
Co1 O6 2.044(5) 2_645 ?
Co1 O8 2.064(5) 1_655 ?
Co1 O12 2.147(5) . ?
Co1 O7 2.047(5) . ?
Co1 O2 2.064(5) 2_645 ?
Co3 O4 2.033(5) 1_655 ?
Co3 O12 2.176(5) . ?
Co3 O13 2.023(6) . ?
Co3 O11 2.205(6) . ?
Co3 O3 2.176(6) . ?
Co3 N3 2.133(5) . ?
Co2 O1 2.182(5) 2_665 ?
Co2 O10 2.043(6) . ?
Co2 O9 2.170(6) 2_665 ?
Co2 O5 2.008(6) . ?
Co2 C9 2.506(7) 2_665 ?
Co2 N1 2.288(10) . ?
Co2 N2 2.084(7) . ?
O1 C9 1.263(8) . ?
O4 C1 1.278(9) . ?
O6 C5 1.261(9) . ?
O8 C1 1.232(9) . ?
O10 C5 1.255(9) . ?
O12 C26 1.265(9) . ?
O13 C6 1.268(9) . ?
O7 C6 1.242(9) . ?
O2 C15 1.240(9) . ?
O9 C9 1.249(9) . ?
O5 C15 1.265(9) . ?
O11 C26 1.261(9) . ?
O3 C12 1.231(13) . ?
C1 C13 1.504(10) . ?
C5 C8 1.487(10) . ?
C11 C17 1.383(10) . ?
C11 C22 1.380(11) . ?
C11 C26 1.483(10) . ?
C13 C7 1.384(11) . ?
C13 C33 1.377(11) . ?
C15 C37 1.500(7) . ?
C17 H17 0.9300 . ?
C17 C31 1.382(11) . ?
C6 C20 1.501(10) . ?
C20 C39 1.388(11) . ?
C20 C25 1.366(12) . ?
C22 H22 0.9300 . ?
C22 C35 1.376(11) . ?
C24 C9 1.504(10) . ?
C24 C31 1.394(11) . ?
C24 C35 1.395(11) . ?
C8 C41 1.371(11) . ?
C8 C2 1.393(11) . ?
C7 H7 0.9300 . ?
C7 C2 1.371(12) . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
C33 C41 1.405(12) . ?
C35 H35 0.9300 . ?
C37 C16 1.378(12) . ?
C37 C30 1.385(11) . ?
C39 H39 0.9300 . ?
C39 C30 1.398(11) . ?
C41 H41 0.9300 . ?
C2 H2 0.9300 . ?
C25 H25 0.9300 . ?
C25 C16 1.386(13) . ?
C16 H16 0.9300 . ?
N1 C27 1.3900 . ?
N1 C29 1.3900 . ?
C27 H27 0.9300 . ?
C27 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C29 1.3900 . ?
C29 H29 0.9300 . ?
C12 H12 0.9300 . ?
C12 N4 1.328(14) . ?
N4 C10 1.421(18) . ?
N4 C42 1.50(2) . ?
C30 H30 0.9300 . ?
C19 H19 0.9300 . ?
C19 C32 1.383(15) . ?
C19 C21 1.396(17) . ?
C32 H32 0.96(12) . ?
C32 N2 1.330(12) . ?
N2 C3 1.335(11) . ?
C3 H3 0.99(11) . ?
C3 C34 1.382(14) . ?
C34 H34 0.9300 . ?
C34 C21 1.343(17) . ?
C21 H21 0.9300 . ?
C36 H36 0.9300 . ?
C36 C14 1.3900 . ?
C36 C40 1.3900 . ?
C14 H14 0.9300 . ?
C14 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 N3 1.3900 . ?
N3 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C40 1.3900 . ?
C40 H40 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
O1 Co1 O12 176.78(19) 1_565 . ?
O6 Co1 O1 93.7(2) 2_645 1_565 ?
O6 Co1 O8 87.2(2) 2_645 1_655 ?
O6 Co1 O12 87.5(2) 2_645 . ?
O6 Co1 O7 178.1(2) 2_645 . ?
O6 Co1 O2 92.8(2) 2_645 2_645 ?
O8 Co1 O1 89.3(2) 1_655 1_565 ?
O8 Co1 O12 87.8(2) 1_655 . ?
O7 Co1 O1 88.0(2) . 1_565 ?
O7 Co1 O8 93.7(2) . 1_655 ?
O7 Co1 O12 90.8(2) . . ?
O7 Co1 O2 86.4(2) . 2_645 ?
O2 Co1 O1 89.6(2) 2_645 1_565 ?
O2 Co1 O8 178.9(2) 2_645 1_655 ?
O2 Co1 O12 93.3(2) 2_645 . ?
O4 Co3 O12 98.1(2) 1_655 . ?
O4 Co3 O11 156.7(2) 1_655 . ?
O4 Co3 O3 85.2(3) 1_655 . ?
O4 Co3 N3 101.9(2) 1_655 . ?
O12 Co3 O11 59.87(19) . . ?
O12 Co3 O3 85.7(2) . . ?
O13 Co3 O4 98.4(2) . 1_655 ?
O13 Co3 O12 100.2(2) . . ?
O13 Co3 O11 93.5(2) . . ?
O13 Co3 O3 172.6(2) . . ?
O13 Co3 N3 87.4(2) . . ?
O3 Co3 O11 85.5(3) . . ?
N3 Co3 O12 157.3(2) . . ?
N3 Co3 O11 98.6(2) . . ?
N3 Co3 O3 85.5(3) . . ?
O1 Co2 C9 30.3(2) 2_665 2_665 ?
O1 Co2 N1 85.5(3) 2_665 . ?
O10 Co2 O1 98.3(2) . 2_665 ?
O10 Co2 O9 96.4(3) . 2_665 ?
O10 Co2 C9 99.8(2) . 2_665 ?
O10 Co2 N1 175.7(3) . . ?
O10 Co2 N2 86.5(3) . . ?
O9 Co2 O1 60.1(2) 2_665 2_665 ?
O9 Co2 C9 29.9(2) 2_665 2_665 ?
O9 Co2 N1 87.2(4) 2_665 . ?
O5 Co2 O1 99.0(2) . 2_665 ?
O5 Co2 O10 96.3(3) . . ?
O5 Co2 O9 157.0(3) . 2_665 ?
O5 Co2 C9 128.3(2) . 2_665 ?
O5 Co2 N1 81.1(4) . . ?
O5 Co2 N2 101.7(3) . . ?
N1 Co2 C9 84.4(3) . 2_665 ?
N2 Co2 O1 158.1(2) . 2_665 ?
N2 Co2 O9 98.2(2) . 2_665 ?
N2 Co2 C9 127.9(2) . 2_665 ?
N2 Co2 N1 90.7(4) . . ?
Co1 O1 Co2 108.6(2) 1_545 2_635 ?
C9 O1 Co1 134.3(5) . 1_545 ?
C9 O1 Co2 89.2(4) . 2_635 ?
C1 O4 Co3 119.7(5) . 1_455 ?
C5 O6 Co1 133.2(5) . 2_655 ?
C1 O8 Co1 141.4(5) . 1_455 ?
C5 O10 Co2 133.6(5) . . ?
Co1 O12 Co3 108.3(2) . . ?
C26 O12 Co1 129.7(5) . . ?
C26 O12 Co3 90.4(4) . . ?
C6 O13 Co3 130.9(5) . . ?
C6 O7 Co1 134.0(5) . . ?
C15 O2 Co1 140.2(5) . 2_655 ?
C9 O9 Co2 90.1(4) . 2_635 ?
C15 O5 Co2 122.4(5) . . ?
C26 O11 Co3 89.2(4) . . ?
C12 O3 Co3 117.8(7) . . ?
O4 C1 C13 116.4(7) . . ?
O8 C1 O4 125.4(7) . . ?
O8 C1 C13 118.2(7) . . ?
O6 C5 C8 116.5(7) . . ?
O10 C5 O6 126.4(7) . . ?
O10 C5 C8 117.1(7) . . ?
C17 C11 C26 121.5(7) . . ?
C22 C11 C17 119.1(7) . . ?
C22 C11 C26 119.4(7) . . ?
C7 C13 C1 122.2(7) . . ?
C33 C13 C1 118.0(7) . . ?
C33 C13 C7 119.8(7) . . ?
O2 C15 O5 125.9(6) . . ?
O2 C15 C37 117.0(7) . . ?
O5 C15 C37 117.1(7) . . ?
C11 C17 H17 119.2 . . ?
C31 C17 C11 121.6(7) . . ?
C31 C17 H17 119.2 . . ?
O13 C6 C20 117.3(7) . . ?
O7 C6 O13 126.3(7) . . ?
O7 C6 C20 116.4(7) . . ?
C39 C20 C6 121.1(7) . . ?
C25 C20 C6 119.7(7) . . ?
C25 C20 C39 119.2(8) . . ?
C11 C22 H22 119.6 . . ?
C35 C22 C11 120.7(8) . . ?
C35 C22 H22 119.6 . . ?
C31 C24 C9 120.2(7) . . ?
C31 C24 C35 120.1(7) . . ?
C35 C24 C9 119.6(7) . . ?
O12 C26 C11 120.0(7) . . ?
O11 C26 O12 119.9(7) . . ?
O11 C26 C11 120.1(7) . . ?
O1 C9 Co2 60.5(4) . 2_635 ?
O1 C9 C24 119.9(6) . . ?
O9 C9 Co2 60.0(4) . 2_635 ?
O9 C9 O1 120.4(7) . . ?
O9 C9 C24 119.7(6) . . ?
C24 C9 Co2 173.3(6) . 2_635 ?
C41 C8 C5 120.1(7) . . ?
C41 C8 C2 118.0(7) . . ?
C2 C8 C5 121.9(7) . . ?
C13 C7 H7 120.0 . . ?
C2 C7 C13 120.0(8) . . ?
C2 C7 H7 120.0 . . ?
C17 C31 C24 118.6(7) . . ?
C17 C31 H31 120.7 . . ?
C24 C31 H31 120.7 . . ?
C13 C33 H33 120.3 . . ?
C13 C33 C41 119.4(8) . . ?
C41 C33 H33 120.3 . . ?
C22 C35 C24 119.8(8) . . ?
C22 C35 H35 120.1 . . ?
C24 C35 H35 120.1 . . ?
C16 C37 C15 120.3(7) . . ?
C16 C37 C30 118.8(7) . . ?
C30 C37 C15 120.8(7) . . ?
C20 C39 H39 119.7 . . ?
C20 C39 C30 120.5(8) . . ?
C30 C39 H39 119.7 . . ?
C8 C41 C33 121.3(8) . . ?
C8 C41 H41 119.4 . . ?
C33 C41 H41 119.4 . . ?
C8 C2 H2 119.2 . . ?
C7 C2 C8 121.5(8) . . ?
C7 C2 H2 119.2 . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C16 120.5(9) . . ?
C16 C25 H25 119.8 . . ?
C37 C16 C25 121.2(9) . . ?
C37 C16 H16 119.4 . . ?
C25 C16 H16 119.4 . . ?
C27 N1 Co2 113.5(8) . . ?
C27 N1 C29 120.0 . . ?
C29 N1 Co2 118.6(8) . . ?
N1 C27 H27 120.0 . . ?
C4 C27 N1 120.0 . . ?
C4 C27 H27 120.0 . . ?
C27 C4 H4 120.0 . . ?
C28 C4 C27 120.0 . . ?
C28 C4 H4 120.0 . . ?
C4 C28 H28 120.0 . . ?
C4 C28 C18 120.0 . . ?
C18 C28 H28 120.0 . . ?
C28 C18 H18 120.0 . . ?
C28 C18 C29 120.0 . . ?
C29 C18 H18 120.0 . . ?
N1 C29 H29 120.0 . . ?
C18 C29 N1 120.0 . . ?
C18 C29 H29 120.0 . . ?
O3 C12 H12 118.4 . . ?
O3 C12 N4 123.2(13) . . ?
N4 C12 H12 118.4 . . ?
C12 N4 C10 123.6(15) . . ?
C12 N4 C42 121.4(14) . . ?
C10 N4 C42 115.0(13) . . ?
C37 C30 C39 119.8(8) . . ?
C37 C30 H30 120.1 . . ?
C39 C30 H30 120.1 . . ?
C32 C19 H19 120.4 . . ?
C32 C19 C21 119.2(10) . . ?
C21 C19 H19 120.4 . . ?
C19 C32 H32 122(7) . . ?
N2 C32 C19 123.1(10) . . ?
N2 C32 H32 114(7) . . ?
C32 N2 Co2 120.4(6) . . ?
C32 N2 C3 117.1(8) . . ?
C3 N2 Co2 122.0(6) . . ?
N2 C3 H3 115(6) . . ?
N2 C3 C34 122.4(10) . . ?
C34 C3 H3 123(6) . . ?
C3 C34 H34 119.4 . . ?
C21 C34 C3 121.2(10) . . ?
C21 C34 H34 119.4 . . ?
C19 C21 H21 121.5 . . ?
C34 C21 C19 117.0(10) . . ?
C34 C21 H21 121.5 . . ?
C14 C36 H36 120.0 . . ?
C14 C36 C40 120.0 . . ?
C40 C36 H36 120.0 . . ?
C36 C14 H14 120.0 . . ?
C36 C14 C38 120.0 . . ?
C38 C14 H14 120.0 . . ?
C14 C38 H38 120.0 . . ?
N3 C38 C14 120.0 . . ?
N3 C38 H38 120.0 . . ?
C38 N3 Co3 121.9(4) . . ?
C38 N3 C23 120.0 . . ?
C23 N3 Co3 118.1(4) . . ?
N3 C23 H23 120.0 . . ?
C40 C23 N3 120.0 . . ?
C40 C23 H23 120.0 . . ?
C36 C40 H40 120.0 . . ?
C23 C40 C36 120.0 . . ?
C23 C40 H40 120.0 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
N4 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 O1 C9 Co2 115.6(6) 1_545 . . 2_635 ?
Co1 O1 C9 O9 110.9(8) 1_545 . . . ?
Co1 O1 C9 C24 -72.1(10) 1_545 . . . ?
Co1 O6 C5 O10 21.8(13) 2_655 . . . ?
Co1 O6 C5 C8 -159.0(6) 2_655 . . . ?
Co1 O8 C1 O4 -52.7(12) 1_455 . . . ?
Co1 O8 C1 C13 126.7(7) 1_455 . . . ?
Co1 O12 C26 O11 -106.7(8) . . . . ?
Co1 O12 C26 C11 76.5(9) . . . . ?
Co1 O7 C6 O13 -26.6(13) . . . . ?
Co1 O7 C6 C20 153.4(6) . . . . ?
Co1 O2 C15 O5 46.4(12) 2_655 . . . ?
Co1 O2 C15 C37 -132.2(7) 2_655 . . . ?
Co3 O4 C1 O8 19.4(10) 1_455 . . . ?
Co3 O4 C1 C13 -160.0(5) 1_455 . . . ?
Co3 O12 C26 O11 7.8(7) . . . . ?
Co3 O12 C26 C11 -169.0(7) . . . . ?
Co3 O13 C6 O7 -5.4(12) . . . . ?
Co3 O13 C6 C20 174.5(5) . . . . ?
Co3 O11 C26 O12 -7.7(7) . . . . ?
Co3 O11 C26 C11 169.1(7) . . . . ?
Co3 O3 C12 N4 172.1(11) . . . . ?
Co3 N3 C23 C40 176.9(5) . . . . ?
Co2 O1 C9 O9 -4.8(8) 2_635 . . . ?
Co2 O1 C9 C24 172.3(7) 2_635 . . . ?
Co2 O10 C5 O6 -0.2(13) . . . . ?
Co2 O10 C5 C8 -179.4(5) . . . . ?
Co2 O9 C9 O1 4.8(8) 2_635 . . . ?
Co2 O9 C9 C24 -172.2(7) 2_635 . . . ?
Co2 O5 C15 O2 -22.6(11) . . . . ?
Co2 O5 C15 C37 156.0(5) . . . . ?
Co2 N1 C27 C4 148.6(8) . . . . ?
Co2 N1 C29 C18 -147.1(9) . . . . ?
Co2 N2 C3 C34 171.6(10) . . . . ?
O4 C1 C13 C7 -11.4(12) . . . . ?
O4 C1 C13 C33 166.8(8) . . . . ?
O6 C5 C8 C41 -5.1(13) . . . . ?
O6 C5 C8 C2 174.3(9) . . . . ?
O8 C1 C13 C7 169.1(9) . . . . ?
O8 C1 C13 C33 -12.6(11) . . . . ?
O10 C5 C8 C41 174.2(9) . . . . ?
O10 C5 C8 C2 -6.3(13) . . . . ?
O13 C6 C20 C39 15.8(12) . . . . ?
O13 C6 C20 C25 -167.1(9) . . . . ?
O7 C6 C20 C39 -164.3(9) . . . . ?
O7 C6 C20 C25 12.8(13) . . . . ?
O2 C15 C37 C16 -1.1(12) . . . . ?
O2 C15 C37 C30 176.2(8) . . . . ?
O5 C15 C37 C16 -179.9(9) . . . . ?
O5 C15 C37 C30 -2.6(12) . . . . ?
O3 C12 N4 C10 -179.7(15) . . . . ?
O3 C12 N4 C42 2(2) . . . . ?
C1 C13 C7 C2 179.3(9) . . . . ?
C1 C13 C33 C41 -177.0(9) . . . . ?
C5 C8 C41 C33 178.7(10) . . . . ?
C5 C8 C2 C7 -176.2(9) . . . . ?
C11 C17 C31 C24 0.7(13) . . . . ?
C11 C22 C35 C24 -1.7(14) . . . . ?
C13 C7 C2 C8 -3.5(17) . . . . ?
C13 C33 C41 C8 -1.4(18) . . . . ?
C15 C37 C16 C25 175.7(10) . . . . ?
C15 C37 C30 C39 -176.3(9) . . . . ?
C17 C11 C22 C35 2.2(13) . . . . ?
C17 C11 C26 O12 -170.1(7) . . . . ?
C17 C11 C26 O11 13.1(12) . . . . ?
C6 C20 C39 C30 177.6(9) . . . . ?
C6 C20 C25 C16 -178.1(10) . . . . ?
C20 C39 C30 C37 -0.5(17) . . . . ?
C20 C25 C16 C37 2(2) . . . . ?
C22 C11 C17 C31 -1.7(13) . . . . ?
C22 C11 C26 O12 11.4(12) . . . . ?
C22 C11 C26 O11 -165.4(8) . . . . ?
C26 C11 C17 C31 179.8(8) . . . . ?
C26 C11 C22 C35 -179.3(8) . . . . ?
C9 C24 C31 C17 -176.5(8) . . . . ?
C9 C24 C35 C22 177.0(8) . . . . ?
C7 C13 C33 C41 1.3(16) . . . . ?
C31 C24 C9 O1 -17.9(12) . . . . ?
C31 C24 C9 O9 159.1(8) . . . . ?
C31 C24 C35 C22 0.7(13) . . . . ?
C33 C13 C7 C2 1.1(16) . . . . ?
C35 C24 C9 O1 165.8(8) . . . . ?
C35 C24 C9 O9 -17.2(12) . . . . ?
C35 C24 C31 C17 -0.2(13) . . . . ?
C39 C20 C25 C16 -1.0(18) . . . . ?
C41 C8 C2 C7 3.3(16) . . . . ?
C2 C8 C41 C33 -0.8(16) . . . . ?
C25 C20 C39 C30 0.4(16) . . . . ?
C16 C37 C30 C39 1.1(16) . . . . ?
N1 C27 C4 C28 0.0 . . . . ?
C27 N1 C29 C18 0.0 . . . . ?
C27 C4 C28 C18 0.0 . . . . ?
C4 C28 C18 C29 0.0 . . . . ?
C28 C18 C29 N1 0.0 . . . . ?
C29 N1 C27 C4 0.0 . . . . ?
C30 C37 C16 C25 -1.6(17) . . . . ?
C19 C32 N2 Co2 -172.8(10) . . . . ?
C19 C32 N2 C3 -1.7(18) . . . . ?
C32 C19 C21 C34 -1(2) . . . . ?
C32 N2 C3 C34 0.6(17) . . . . ?
N2 C3 C34 C21 0(2) . . . . ?
C3 C34 C21 C19 0(2) . . . . ?
C21 C19 C32 N2 2(2) . . . . ?
C36 C14 C38 N3 0.0 . . . . ?
C14 C36 C40 C23 0.0 . . . . ?
C14 C38 N3 Co3 -176.8(5) . . . . ?
C14 C38 N3 C23 0.0 . . . . ?
C38 N3 C23 C40 0.0 . . . . ?
N3 C23 C40 C36 0.0 . . . . ?
C40 C36 C14 C38 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9198(12)
2 0.0802(12)

