# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2121540'
loop_
_audit_author_name
_audit_author_address
'Guo-Zhang Huang'
;Sun Yat sen University
China
;
_audit_update_record             
;
2021-11-11 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2021-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Fe N6, 5(H2 O), C15 H13 N3, C15 H12 N3'
_chemical_formula_sum            'C36 H35 Fe N12 O5'
_chemical_formula_weight         771.61
_chemical_absolute_configuration ?
_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'
Fe Fe 0.3463 0.8444 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.8975(5)
_cell_length_b                   13.0681(7)
_cell_length_c                   21.8101(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3676.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1211 before and 0.0739 after correction. The Ratio of minimum to maximum transmission is 0.8421. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            90814
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.443
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6131
_reflns_number_total             6772
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 2437 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.098
_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)+(0.0283P)²+1.8363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B), O3(H3A), O4(H4A,H4B), O5(H5A)
2.b Aromatic/amide H refined with riding coordinates:
 N9(H9), C7(H7A), C8(H8), C9(H9A), C10(H10), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
;
_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
Fe1 Fe 0.06908(4) 0.59288(4) 0.61237(2) 0.00906(12) Uani 1 1 d . . . . .
N1 N 0.0474(2) 0.8271(3) 0.62061(14) 0.0170(7) Uani 1 1 d . . . . .
N2 N -0.0432(2) 0.5777(3) 0.73742(15) 0.0262(8) Uani 1 1 d . . . . .
N3 N 0.1070(2) 0.3607(3) 0.59543(15) 0.0197(8) Uani 1 1 d . . . . .
N4 N -0.1337(2) 0.5683(3) 0.53822(15) 0.0220(8) Uani 1 1 d . . . . .
N5 N 0.1953(3) 0.6341(3) 0.49428(15) 0.0246(8) Uani 1 1 d . . . . .
N6 N 0.2689(2) 0.5913(3) 0.68991(13) 0.0156(7) Uani 1 1 d . . . . .
C1 C 0.0532(3) 0.7398(3) 0.61784(16) 0.0120(8) Uani 1 1 d . . . . .
C2 C -0.0041(3) 0.5807(3) 0.69027(16) 0.0151(8) Uani 1 1 d . . . . .
C3 C 0.0905(3) 0.4463(3) 0.60230(16) 0.0129(8) Uani 1 1 d . . . . .
C4 C -0.0585(3) 0.5809(3) 0.56577(15) 0.0135(7) Uani 1 1 d . . . . .
C5 C 0.1473(3) 0.6173(3) 0.53757(16) 0.0134(8) Uani 1 1 d . . . . .
C6 C 0.1948(3) 0.5943(3) 0.66034(14) 0.0103(7) Uani 1 1 d . . . . .
O1 O 0.4626(2) 0.3617(2) 0.64775(12) 0.0232(7) Uani 1 1 d G . . . .
H1A H 0.527968 0.356153 0.656910 0.035 Uiso 1 1 d G U . . .
H1B H 0.452681 0.341421 0.610209 0.035 Uiso 1 1 d G U . . .
O2 O 0.4203(3) 0.3122(3) 0.52856(14) 0.0345(8) Uani 1 1 d . . . . .
H2A H 0.479(4) 0.312(3) 0.507(2) 0.031(14) Uiso 1 1 d . . . . .
H2B H 0.394(5) 0.254(5) 0.525(3) 0.06(2) Uiso 1 1 d . . . . .
O3 O 0.3139(2) 0.1187(3) 0.52776(14) 0.0276(7) Uani 1 1 d G . . . .
H3A H 0.247136 0.117645 0.533507 0.041 Uiso 1 1 d G U . . .
H3B H 0.320(4) 0.065(4) 0.507(2) 0.050(18) Uiso 1 1 d . . . . .
O4 O 0.1005(2) 0.1609(2) 0.54730(13) 0.0282(7) Uani 1 1 d G . . . .
H4A H 0.081561 0.120370 0.576891 0.042 Uiso 1 1 d G U . . .
H4B H 0.110565 0.222143 0.561734 0.042 Uiso 1 1 d G U . . .
O5 O 0.0089(3) 0.0410(2) 0.63549(13) 0.0271(7) Uani 1 1 d G . . . .
H5A H 0.025945 0.057507 0.672756 0.041 Uiso 1 1 d G U . . .
H5B H 0.030(4) -0.023(4) 0.634(2) 0.048(17) Uiso 1 1 d . . . . .
N7 N 0.4596(2) 0.5872(3) 0.62356(13) 0.0146(7) Uani 1 1 d . . . . .
H7 H 0.411(3) 0.586(3) 0.6539(17) 0.015(10) Uiso 1 1 d . . . . .
N8 N 0.5074(2) 0.5921(3) 0.74094(12) 0.0127(6) Uani 1 1 d . . . . .
N9 N 0.3395(2) 0.5946(3) 0.81136(13) 0.0133(6) Uani 1 1 d . . . . .
H9 H 0.339035 0.594633 0.771017 0.016 Uiso 1 1 calc R U . . .
C7 C 0.4222(3) 0.5891(3) 0.56649(16) 0.0212(8) Uani 1 1 d . . . . .
H7A H 0.349491 0.586022 0.559722 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4888(3) 0.5957(4) 0.51770(17) 0.0278(10) Uani 1 1 d . . . . .
H8 H 0.462919 0.597407 0.476926 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5938(3) 0.5997(4) 0.52872(18) 0.0268(10) Uani 1 1 d . . . . .
H9A H 0.641090 0.605079 0.495490 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6305(3) 0.5957(3) 0.58872(17) 0.0201(8) Uani 1 1 d . . . . .
H10 H 0.702971 0.596482 0.596509 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5613(3) 0.5907(3) 0.63673(15) 0.0130(7) Uani 1 1 d . . . . .
C12 C 0.5888(3) 0.5898(3) 0.70292(15) 0.0122(7) Uani 1 1 d . . . . .
C13 C 0.6907(3) 0.5894(3) 0.72335(17) 0.0181(8) Uani 1 1 d . . . . .
H13 H 0.746810 0.586214 0.695199 0.022 Uiso 1 1 calc R U . . .
C14 C 0.7083(3) 0.5937(3) 0.78590(17) 0.0202(8) Uani 1 1 d . . . . .
H14 H 0.777168 0.593537 0.801306 0.024 Uiso 1 1 calc R U . . .
C15 C 0.6258(3) 0.5983(3) 0.82558(17) 0.0186(8) Uani 1 1 d . . . . .
H15 H 0.636945 0.602719 0.868559 0.022 Uiso 1 1 calc R U . . .
C16 C 0.5257(3) 0.5965(3) 0.80182(16) 0.0142(8) Uani 1 1 d . . . . .
C17 C 0.4321(3) 0.5975(3) 0.84035(15) 0.0138(7) Uani 1 1 d . . . . .
C18 C 0.4315(3) 0.5989(3) 0.90429(15) 0.0185(8) Uani 1 1 d . . . . .
H18 H 0.494943 0.601695 0.926311 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3383(3) 0.5963(3) 0.93553(17) 0.0219(9) Uani 1 1 d . . . . .
H19 H 0.338012 0.596842 0.979089 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2452(3) 0.5927(3) 0.90365(16) 0.0210(8) Uani 1 1 d . . . . .
H20 H 0.180859 0.591137 0.924844 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2484(3) 0.5916(3) 0.84079(16) 0.0162(8) Uani 1 1 d . . . . .
H21 H 0.185665 0.588764 0.818012 0.019 Uiso 1 1 calc R U . . .
N10 N 0.3471(3) 0.3477(2) 0.74615(14) 0.0150(7) Uani 1 1 d . . . . .
H10A H 0.396(3) 0.353(3) 0.718(2) 0.028(13) Uiso 1 1 d . . . . .
N11 N 0.5490(2) 0.3364(2) 0.77348(13) 0.0124(7) Uani 1 1 d . . . . .
N12 N 0.6734(2) 0.3464(3) 0.67347(14) 0.0156(7) Uani 1 1 d . . . . .
C22 C 0.2493(3) 0.3489(3) 0.72640(19) 0.0220(9) Uani 1 1 d . . . . .
H22 H 0.234802 0.354314 0.683815 0.026 Uiso 1 1 calc R U . . .
C23 C 0.1695(3) 0.3421(4) 0.7680(2) 0.0300(11) Uani 1 1 d . . . . .
H23 H 0.099499 0.343250 0.754486 0.036 Uiso 1 1 calc R U . . .
C24 C 0.1923(3) 0.3337(4) 0.8294(2) 0.0267(10) Uani 1 1 d . . . . .
H24 H 0.137772 0.328062 0.858489 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2943(3) 0.3334(3) 0.84890(18) 0.0183(9) Uani 1 1 d . . . . .
H25 H 0.310108 0.328616 0.891349 0.022 Uiso 1 1 calc R U . . .
C26 C 0.3730(3) 0.3402(3) 0.80611(16) 0.0125(8) Uani 1 1 d . . . . .
C27 C 0.4851(3) 0.3402(3) 0.82181(16) 0.0124(8) Uani 1 1 d . . . . .
C28 C 0.5190(3) 0.3452(3) 0.88193(18) 0.0171(8) Uani 1 1 d . . . . .
H28 H 0.471156 0.348233 0.914975 0.021 Uiso 1 1 calc R U . . .
C29 C 0.6250(3) 0.3455(3) 0.89245(17) 0.0164(8) Uani 1 1 d . . . . .
H29 H 0.651108 0.348936 0.933129 0.020 Uiso 1 1 calc R U . . .
C30 C 0.6924(3) 0.3409(3) 0.84319(17) 0.0164(8) Uani 1 1 d . . . . .
H30 H 0.765251 0.340722 0.849555 0.020 Uiso 1 1 calc R U . . .
C31 C 0.6515(3) 0.3364(3) 0.78383(16) 0.0123(8) Uani 1 1 d . . . . .
C32 C 0.7200(3) 0.3332(3) 0.72881(16) 0.0141(8) Uani 1 1 d . . . . .
C33 C 0.8259(3) 0.3187(3) 0.73352(18) 0.0196(9) Uani 1 1 d . . . . .
H33 H 0.856902 0.307279 0.772445 0.024 Uiso 1 1 calc R U . . .
C34 C 0.8864(3) 0.3209(3) 0.68128(18) 0.0235(10) Uani 1 1 d . . . . .
H34 H 0.959273 0.311717 0.684090 0.028 Uiso 1 1 calc R U . . .
C35 C 0.8402(3) 0.3365(3) 0.62491(17) 0.0201(9) Uani 1 1 d . . . . .
H35 H 0.880214 0.338942 0.588374 0.024 Uiso 1 1 calc R U . . .
C36 C 0.7337(3) 0.3484(3) 0.62347(17) 0.0184(9) Uani 1 1 d . . . . .
H36 H 0.701464 0.358723 0.584804 0.022 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
Fe1 C1 1.935(4) . ?
Fe1 C2 1.950(4) . ?
Fe1 C3 1.948(4) . ?
Fe1 C4 1.941(4) . ?
Fe1 C5 1.944(4) . ?
Fe1 C6 1.930(3) . ?
N1 C1 1.144(4) . ?
N2 C2 1.146(5) . ?
N3 C3 1.149(5) . ?
N4 C4 1.153(5) . ?
N5 C5 1.151(5) . ?
N6 C6 1.153(4) . ?
O1 H1A 0.8698 . ?
O1 H1B 0.8701 . ?
O2 H2A 0.88(5) . ?
O2 H2B 0.84(6) . ?
O3 H3A 0.8700 . ?
O3 H3B 0.85(5) . ?
O4 H4A 0.8696 . ?
O4 H4B 0.8700 . ?
O5 H5A 0.8691 . ?
O5 H5B 0.88(5) . ?
N7 H7 0.91(4) . ?
N7 C7 1.335(4) . ?
N7 C11 1.344(4) . ?
N8 C12 1.338(4) . ?
N8 C16 1.350(4) . ?
N9 H9 0.8800 . ?
N9 C17 1.352(4) . ?
N9 C21 1.339(4) . ?
C7 H7A 0.9500 . ?
C7 C8 1.370(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(6) . ?
C9 H9A 0.9500 . ?
C9 C10 1.393(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(5) . ?
C11 C12 1.487(5) . ?
C12 C13 1.388(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C16 C17 1.471(5) . ?
C17 C18 1.395(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(5) . ?
C21 H21 0.9500 . ?
N10 H10A 0.88(4) . ?
N10 C22 1.333(5) . ?
N10 C26 1.353(5) . ?
N11 C27 1.339(5) . ?
N11 C31 1.341(5) . ?
N12 C32 1.359(5) . ?
N12 C36 1.340(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(5) . ?
C26 C27 1.486(5) . ?
C27 C28 1.384(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(5) . ?
C31 C32 1.490(5) . ?
C32 C33 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(6) . ?
C36 H36 0.9500 . ?

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
C1 Fe1 C2 88.64(16) . . ?
C1 Fe1 C3 176.39(16) . . ?
C1 Fe1 C4 91.28(15) . . ?
C1 Fe1 C5 86.78(15) . . ?
C3 Fe1 C2 94.95(16) . . ?
C4 Fe1 C2 92.25(14) . . ?
C4 Fe1 C3 88.96(15) . . ?
C4 Fe1 C5 90.78(14) . . ?
C5 Fe1 C2 174.56(17) . . ?
C5 Fe1 C3 89.61(15) . . ?
C6 Fe1 C1 92.65(15) . . ?
C6 Fe1 C2 86.28(14) . . ?
C6 Fe1 C3 87.22(16) . . ?
C6 Fe1 C4 175.77(17) . . ?
C6 Fe1 C5 91.00(14) . . ?
N1 C1 Fe1 177.6(3) . . ?
N2 C2 Fe1 176.0(4) . . ?
N3 C3 Fe1 177.2(3) . . ?
N4 C4 Fe1 176.4(3) . . ?
N5 C5 Fe1 177.8(3) . . ?
N6 C6 Fe1 177.2(4) . . ?
H1A O1 H1B 109.4 . . ?
H2A O2 H2B 107(5) . . ?
H3A O3 H3B 99.1 . . ?
H4A O4 H4B 109.5 . . ?
H5A O5 H5B 100.7 . . ?
C7 N7 H7 115(2) . . ?
C7 N7 C11 123.5(3) . . ?
C11 N7 H7 121(2) . . ?
C12 N8 C16 118.3(3) . . ?
C17 N9 H9 118.3 . . ?
C21 N9 H9 118.3 . . ?
C21 N9 C17 123.5(3) . . ?
N7 C7 H7A 120.0 . . ?
N7 C7 C8 119.9(4) . . ?
C8 C7 H7A 120.0 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9A 120.1 . . ?
C8 C9 C10 119.8(4) . . ?
C10 C9 H9A 120.1 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
N7 C11 C10 118.1(3) . . ?
N7 C11 C12 116.1(3) . . ?
C10 C11 C12 125.8(3) . . ?
N8 C12 C11 114.5(3) . . ?
N8 C12 C13 123.0(3) . . ?
C13 C12 C11 122.5(3) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
N8 C16 C15 122.0(3) . . ?
N8 C16 C17 114.8(3) . . ?
C15 C16 C17 123.3(3) . . ?
N9 C17 C16 117.2(3) . . ?
N9 C17 C18 117.6(3) . . ?
C18 C17 C16 125.2(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 H20 120.8 . . ?
N9 C21 C20 120.3(3) . . ?
N9 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 N10 H10A 117(3) . . ?
C22 N10 C26 123.1(4) . . ?
C26 N10 H10A 120(3) . . ?
C27 N11 C31 118.3(3) . . ?
C36 N12 C32 118.0(3) . . ?
N10 C22 H22 120.2 . . ?
N10 C22 C23 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
N10 C26 C25 118.4(3) . . ?
N10 C26 C27 117.6(3) . . ?
C25 C26 C27 124.0(3) . . ?
N11 C27 C26 114.7(3) . . ?
N11 C27 C28 123.6(3) . . ?
C28 C27 C26 121.7(3) . . ?
C27 C28 H28 121.0 . . ?
C27 C28 C29 118.0(4) . . ?
C29 C28 H28 121.0 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 118.9(3) . . ?
C31 C30 H30 120.5 . . ?
N11 C31 C30 121.8(3) . . ?
N11 C31 C32 116.7(3) . . ?
C30 C31 C32 121.5(3) . . ?
N12 C32 C31 116.7(3) . . ?
N12 C32 C33 121.3(3) . . ?
C33 C32 C31 122.0(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 121.1 . . ?
C34 C35 C36 117.7(4) . . ?
C36 C35 H35 121.1 . . ?
N12 C36 C35 123.8(4) . . ?
N12 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?

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
N7 C7 C8 C9 0.3(7) . . . . ?
N7 C11 C12 N8 -4.0(5) . . . . ?
N7 C11 C12 C13 177.6(4) . . . . ?
N8 C12 C13 C14 -1.4(7) . . . . ?
N8 C16 C17 N9 -0.4(5) . . . . ?
N8 C16 C17 C18 178.1(4) . . . . ?
N9 C17 C18 C19 0.7(6) . . . . ?
C7 N7 C11 C10 -0.5(6) . . . . ?
C7 N7 C11 C12 178.8(4) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C8 C9 C10 C11 -1.8(7) . . . . ?
C9 C10 C11 N7 1.6(6) . . . . ?
C9 C10 C11 C12 -177.7(4) . . . . ?
C10 C11 C12 N8 175.3(4) . . . . ?
C10 C11 C12 C13 -3.1(7) . . . . ?
C11 N7 C7 C8 -0.4(7) . . . . ?
C11 C12 C13 C14 176.9(4) . . . . ?
C12 N8 C16 C15 -0.2(6) . . . . ?
C12 N8 C16 C17 -179.3(3) . . . . ?
C12 C13 C14 C15 0.0(7) . . . . ?
C13 C14 C15 C16 1.3(7) . . . . ?
C14 C15 C16 N8 -1.2(7) . . . . ?
C14 C15 C16 C17 177.8(4) . . . . ?
C15 C16 C17 N9 -179.5(4) . . . . ?
C15 C16 C17 C18 -0.9(7) . . . . ?
C16 N8 C12 C11 -176.9(3) . . . . ?
C16 N8 C12 C13 1.5(6) . . . . ?
C16 C17 C18 C19 -177.8(4) . . . . ?
C17 N9 C21 C20 0.8(7) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C20 C21 N9 -0.4(7) . . . . ?
C21 N9 C17 C16 177.7(4) . . . . ?
C21 N9 C17 C18 -1.0(6) . . . . ?
N10 C22 C23 C24 -0.4(7) . . . . ?
N10 C26 C27 N11 -7.1(6) . . . . ?
N10 C26 C27 C28 172.2(3) . . . . ?
N11 C27 C28 C29 -0.4(6) . . . . ?
N11 C31 C32 N12 9.7(5) . . . . ?
N11 C31 C32 C33 -170.9(4) . . . . ?
N12 C32 C33 C34 2.2(6) . . . . ?
C22 N10 C26 C25 0.0(6) . . . . ?
C22 N10 C26 C27 -179.7(4) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 N10 0.5(6) . . . . ?
C24 C25 C26 C27 -179.8(4) . . . . ?
C25 C26 C27 N11 173.2(3) . . . . ?
C25 C26 C27 C28 -7.5(6) . . . . ?
C26 N10 C22 C23 -0.1(6) . . . . ?
C26 C27 C28 C29 -179.6(4) . . . . ?
C27 N11 C31 C30 -0.4(5) . . . . ?
C27 N11 C31 C32 -179.3(3) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C29 C30 C31 0.3(6) . . . . ?
C29 C30 C31 N11 0.0(6) . . . . ?
C29 C30 C31 C32 178.8(4) . . . . ?
C30 C31 C32 N12 -169.2(4) . . . . ?
C30 C31 C32 C33 10.2(6) . . . . ?
C31 N11 C27 C26 179.9(3) . . . . ?
C31 N11 C27 C28 0.7(6) . . . . ?
C31 C32 C33 C34 -177.2(4) . . . . ?
C32 N12 C36 C35 1.0(6) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 N12 0.4(6) . . . . ?
C36 N12 C32 C31 177.1(3) . . . . ?
C36 N12 C32 C33 -2.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 2121541'
loop_
_audit_author_name
_audit_author_address
'Guo-Zhang Huang'
;Sun Yat sen University
China
;
_audit_update_record             
;
2021-11-11 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2021-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Co N6, 5(H2 O), C15 H13 N3, C15 H12 N3'
_chemical_formula_sum            'C36 H35 Co N12 O5'
_chemical_formula_weight         774.69
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.9135(5)
_cell_length_b                   13.0515(5)
_cell_length_c                   21.7223(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3661.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1365 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.8680.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.103
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            87417
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.397
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6409
_reflns_number_total             6728
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 2735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+0.9967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0526
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3(H3a,H3b), O4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N9(H9), C7(H7a), C8(H8), C9(H9a), C10(H10), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
;
_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 0.92984(2) -0.09186(2) 0.11239(2) 0.01118(8) Uani 1 1 d . . . . .
N1 N 0.94992(15) -0.32346(14) 0.12179(9) 0.0195(4) Uani 1 1 d . . . . .
N2 N 1.04259(16) -0.07283(17) 0.23543(10) 0.0271(5) Uani 1 1 d . . . . .
N3 N 0.89665(15) 0.13782(15) 0.09542(9) 0.0205(5) Uani 1 1 d . . . . .
N4 N 1.13054(15) -0.06869(16) 0.03958(9) 0.0225(5) Uani 1 1 d . . . . .
N5 N 0.80644(16) -0.13129(17) -0.00507(9) 0.0245(5) Uani 1 1 d . . . . .
N6 N 0.73133(14) -0.09144(17) 0.18805(8) 0.0169(4) Uani 1 1 d . . . . .
C1 C 0.94407(16) -0.23554(17) 0.11863(10) 0.0147(4) Uani 1 1 d . . . . .
C2 C 1.00257(17) -0.07706(18) 0.18809(10) 0.0160(5) Uani 1 1 d . . . . .
C3 C 0.91161(17) 0.05153(17) 0.10269(10) 0.0149(5) Uani 1 1 d . . . . .
C4 C 1.05514(17) -0.08080(17) 0.06704(9) 0.0150(4) Uani 1 1 d . . . . .
C5 C 0.85424(17) -0.11478(17) 0.03870(10) 0.0153(5) Uani 1 1 d . . . . .
C6 C 0.80607(16) -0.09401(18) 0.15886(9) 0.0127(4) Uani 1 1 d . . . . .
O1 O 0.53959(15) 0.13837(15) 0.14720(9) 0.0259(4) Uani 1 1 d . . . . .
H1A H 0.473(3) 0.149(2) 0.1553(14) 0.034(8) Uiso 1 1 d . . . . .
H1B H 0.552(3) 0.157(2) 0.1104(17) 0.048(10) Uiso 1 1 d . . . . .
O2 O 0.57967(19) 0.18796(17) 0.02716(9) 0.0347(5) Uani 1 1 d . . . . .
H2A H 0.519(3) 0.187(3) 0.0060(18) 0.066(12) Uiso 1 1 d . . . . .
H2B H 0.607(3) 0.242(3) 0.0212(17) 0.055(12) Uiso 1 1 d . . . . .
O3 O 0.68612(14) 0.38238(14) 0.02797(8) 0.0275(4) Uani 1 1 d G . . . .
H3A H 0.672810 0.438745 0.008015 0.041 Uiso 1 1 d G U . . .
H3B H 0.752839 0.375098 0.031550 0.041 Uiso 1 1 d G U . . .
O4 O 0.89875(15) 0.33908(14) 0.04818(8) 0.0283(4) Uani 1 1 d G . . . .
H4A H 0.923320 0.377819 0.077386 0.042 Uiso 1 1 d G U . . .
H4B H 0.894898 0.278491 0.064741 0.042 Uiso 1 1 d G U . . .
O5 O 0.98708(17) 0.46177(14) 0.13671(9) 0.0293(4) Uani 1 1 d . . . . .
H5A H 0.965(3) 0.521(3) 0.1321(15) 0.044 Uiso 1 1 d . U . . .
H5B H 0.974(3) 0.451(2) 0.1747(17) 0.044 Uiso 1 1 d . U . . .
N7 N 0.53997(13) -0.08714(15) 0.12176(8) 0.0166(4) Uani 1 1 d . . . . .
H7 H 0.584283 -0.083736 0.152472 0.020 Uiso 1 1 calc R U . . .
N8 N 0.49269(14) -0.09173(15) 0.23983(8) 0.0147(4) Uani 1 1 d . . . . .
N9 N 0.66079(14) -0.09415(16) 0.31052(8) 0.0154(4) Uani 1 1 d . . . . .
H9 H 0.660818 -0.094130 0.270010 0.018 Uiso 1 1 calc R U . . .
C7 C 0.57751(19) -0.08926(19) 0.06446(10) 0.0221(5) Uani 1 1 d . . . . .
H7A H 0.650107 -0.086395 0.057584 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5101(2) -0.0956(2) 0.01541(11) 0.0287(6) Uani 1 1 d . . . . .
H8 H 0.535440 -0.097408 -0.025644 0.034 Uiso 1 1 calc R U . . .
C9 C 0.40521(19) -0.0994(2) 0.02711(11) 0.0290(6) Uani 1 1 d . . . . .
H9A H 0.357657 -0.104422 -0.006123 0.035 Uiso 1 1 calc R U . . .
C10 C 0.36867(18) -0.0958(2) 0.08726(11) 0.0234(5) Uani 1 1 d . . . . .
H10 H 0.296348 -0.097338 0.095219 0.028 Uiso 1 1 calc R U . . .
C11 C 0.43812(17) -0.08993(17) 0.13522(10) 0.0158(4) Uani 1 1 d . . . . .
C12 C 0.41130(16) -0.08928(18) 0.20183(10) 0.0153(4) Uani 1 1 d . . . . .
C13 C 0.30898(18) -0.08841(19) 0.22215(11) 0.0202(5) Uani 1 1 d . . . . .
H13 H 0.252871 -0.085017 0.193941 0.024 Uiso 1 1 calc R U . . .
C14 C 0.29214(18) -0.0927(2) 0.28538(11) 0.0235(5) Uani 1 1 d . . . . .
H14 H 0.223444 -0.092224 0.301032 0.028 Uiso 1 1 calc R U . . .
C15 C 0.37461(18) -0.0976(2) 0.32522(11) 0.0214(5) Uani 1 1 d . . . . .
H15 H 0.363851 -0.101976 0.368405 0.026 Uiso 1 1 calc R U . . .
C16 C 0.47448(17) -0.09596(19) 0.30082(10) 0.0167(5) Uani 1 1 d . . . . .
C17 C 0.56838(18) -0.09709(16) 0.33988(10) 0.0166(4) Uani 1 1 d . . . . .
C18 C 0.5693(2) -0.09885(17) 0.40379(10) 0.0217(5) Uani 1 1 d . . . . .
H18 H 0.506008 -0.101576 0.426032 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6629(2) -0.0966(2) 0.43506(11) 0.0251(5) Uani 1 1 d . . . . .
H19 H 0.663660 -0.097817 0.478783 0.030 Uiso 1 1 calc R U . . .
C20 C 0.75541(19) -0.0927(2) 0.40280(11) 0.0237(5) Uani 1 1 d . . . . .
H20 H 0.819734 -0.090975 0.423996 0.028 Uiso 1 1 calc R U . . .
C21 C 0.75231(17) -0.09126(19) 0.33966(10) 0.0195(5) Uani 1 1 d . . . . .
H21 H 0.814809 -0.088255 0.316656 0.023 Uiso 1 1 calc R U . . .
N10 N 0.65518(16) 0.15284(15) 0.24574(9) 0.0175(4) Uani 1 1 d . . . . .
H10A H 0.603(2) 0.150(2) 0.2159(15) 0.035(8) Uiso 1 1 d . . . . .
N11 N 0.45348(14) 0.16350(14) 0.27349(8) 0.0153(4) Uani 1 1 d . . . . .
N12 N 0.32906(15) 0.15461(15) 0.17317(9) 0.0181(4) Uani 1 1 d . . . . .
C22 C 0.75339(19) 0.15221(19) 0.22625(12) 0.0246(6) Uani 1 1 d . . . . .
H22 H 0.768022 0.147032 0.183501 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8331(2) 0.1590(2) 0.26786(14) 0.0315(6) Uani 1 1 d . . . . .
H23 H 0.903065 0.158175 0.254262 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8103(2) 0.1671(2) 0.32946(13) 0.0288(6) Uani 1 1 d . . . . .
H24 H 0.864715 0.172572 0.358725 0.035 Uiso 1 1 calc R U . . .
C25 C 0.70803(18) 0.16715(18) 0.34904(11) 0.0210(5) Uani 1 1 d . . . . .
H25 H 0.692196 0.172032 0.391646 0.025 Uiso 1 1 calc R U . . .
C26 C 0.62951(18) 0.16009(17) 0.30621(11) 0.0155(5) Uani 1 1 d . . . . .
C27 C 0.51747(18) 0.15968(17) 0.32186(10) 0.0153(5) Uani 1 1 d . . . . .
C28 C 0.48379(18) 0.15494(17) 0.38269(11) 0.0180(5) Uani 1 1 d . . . . .
H28 H 0.531691 0.151682 0.415821 0.022 Uiso 1 1 calc R U . . .
C29 C 0.37791(18) 0.15515(18) 0.39319(11) 0.0197(5) Uani 1 1 d . . . . .
H29 H 0.351827 0.152297 0.434045 0.024 Uiso 1 1 calc R U . . .
C30 C 0.31061(19) 0.15953(18) 0.34386(11) 0.0190(5) Uani 1 1 d . . . . .
H30 H 0.237858 0.159555 0.350334 0.023 Uiso 1 1 calc R U . . .
C31 C 0.35143(18) 0.16396(17) 0.28389(10) 0.0147(5) Uani 1 1 d . . . . .
C32 C 0.28279(18) 0.16671(17) 0.22875(10) 0.0164(5) Uani 1 1 d . . . . .
C33 C 0.17653(19) 0.17985(19) 0.23368(11) 0.0220(5) Uani 1 1 d . . . . .
H33 H 0.145518 0.190158 0.272850 0.026 Uiso 1 1 calc R U . . .
C34 C 0.1160(2) 0.1778(2) 0.18106(12) 0.0261(6) Uani 1 1 d . . . . .
H34 H 0.043082 0.186659 0.183862 0.031 Uiso 1 1 calc R U . . .
C35 C 0.16240(19) 0.16288(19) 0.12451(11) 0.0226(5) Uani 1 1 d . . . . .
H35 H 0.122543 0.159723 0.087803 0.027 Uiso 1 1 calc R U . . .
C36 C 0.26911(19) 0.15264(18) 0.12320(10) 0.0199(5) Uani 1 1 d . . . . .
H36 H 0.301586 0.143659 0.084328 0.024 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 C1 1.889(2) . ?
Co1 C2 1.904(2) . ?
Co1 C3 1.898(2) . ?
Co1 C4 1.900(2) . ?
Co1 C5 1.899(2) . ?
Co1 C6 1.891(2) . ?
N1 C1 1.152(3) . ?
N2 C2 1.152(3) . ?
N3 C3 1.154(3) . ?
N4 C4 1.153(3) . ?
N5 C5 1.154(3) . ?
N6 C6 1.155(3) . ?
O1 H1A 0.89(3) . ?
O1 H1B 0.85(4) . ?
O2 H2A 0.91(4) . ?
O2 H2B 0.80(4) . ?
O3 H3A 0.8710 . ?
O3 H3B 0.8703 . ?
O4 H4A 0.8710 . ?
O4 H4B 0.8702 . ?
O5 H5A 0.83(3) . ?
O5 H5B 0.85(4) . ?
N7 H7 0.8800 . ?
N7 C7 1.336(3) . ?
N7 C11 1.348(3) . ?
N8 C12 1.337(3) . ?
N8 C16 1.347(3) . ?
N9 H9 0.8800 . ?
N9 C17 1.354(3) . ?
N9 C21 1.341(3) . ?
C7 H7A 0.9500 . ?
C7 C8 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9A 0.9500 . ?
C9 C10 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(3) . ?
C11 C12 1.488(3) . ?
C12 C13 1.393(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(3) . ?
C16 C17 1.480(3) . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(3) . ?
C21 H21 0.9500 . ?
N10 H10A 0.94(3) . ?
N10 C22 1.337(3) . ?
N10 C26 1.358(3) . ?
N11 C27 1.338(3) . ?
N11 C31 1.337(3) . ?
N12 C32 1.356(3) . ?
N12 C36 1.333(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(3) . ?
C26 C27 1.486(3) . ?
C27 C28 1.392(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.406(3) . ?
C31 C32 1.490(3) . ?
C32 C33 1.387(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(4) . ?
C36 H36 0.9500 . ?

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
C1 Co1 C2 89.46(10) . . ?
C1 Co1 C3 177.26(10) . . ?
C1 Co1 C4 91.71(9) . . ?
C1 Co1 C5 87.37(9) . . ?
C1 Co1 C6 91.67(9) . . ?
C3 Co1 C2 93.27(10) . . ?
C3 Co1 C4 88.46(9) . . ?
C3 Co1 C5 89.89(9) . . ?
C4 Co1 C2 91.14(9) . . ?
C5 Co1 C2 176.37(10) . . ?
C5 Co1 C4 90.73(9) . . ?
C6 Co1 C2 87.55(9) . . ?
C6 Co1 C3 88.23(9) . . ?
C6 Co1 C4 176.37(10) . . ?
C6 Co1 C5 90.75(9) . . ?
N1 C1 Co1 178.0(2) . . ?
N2 C2 Co1 175.7(2) . . ?
N3 C3 Co1 177.0(2) . . ?
N4 C4 Co1 176.5(2) . . ?
N5 C5 Co1 177.7(2) . . ?
N6 C6 Co1 177.3(2) . . ?
H1A O1 H1B 109(3) . . ?
H2A O2 H2B 108(3) . . ?
H3A O3 H3B 109.4 . . ?
H4A O4 H4B 104.3 . . ?
H5A O5 H5B 101(3) . . ?
C7 N7 H7 118.1 . . ?
C7 N7 C11 123.75(19) . . ?
C11 N7 H7 118.1 . . ?
C12 N8 C16 118.10(19) . . ?
C17 N9 H9 118.1 . . ?
C21 N9 H9 118.1 . . ?
C21 N9 C17 123.73(19) . . ?
N7 C7 H7A 120.2 . . ?
N7 C7 C8 119.5(2) . . ?
C8 C7 H7A 120.2 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.7(2) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9A 119.8 . . ?
C8 C9 C10 120.4(2) . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.3 . . ?
N7 C11 C10 118.2(2) . . ?
N7 C11 C12 115.97(18) . . ?
C10 C11 C12 125.8(2) . . ?
N8 C12 C11 114.67(18) . . ?
N8 C12 C13 123.4(2) . . ?
C13 C12 C11 121.9(2) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 C12 117.4(2) . . ?
C14 C13 H13 121.3 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.5(2) . . ?
C16 C15 H15 120.8 . . ?
N8 C16 C15 122.4(2) . . ?
N8 C16 C17 114.92(19) . . ?
C15 C16 C17 122.7(2) . . ?
N9 C17 C16 116.86(18) . . ?
N9 C17 C18 117.6(2) . . ?
C18 C17 C16 125.5(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 H20 120.6 . . ?
N9 C21 C20 119.8(2) . . ?
N9 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C22 N10 H10A 117.7(19) . . ?
C22 N10 C26 122.6(2) . . ?
C26 N10 H10A 119.8(19) . . ?
C31 N11 C27 118.4(2) . . ?
C36 N12 C32 118.1(2) . . ?
N10 C22 H22 119.9 . . ?
N10 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(2) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
N10 C26 C25 118.5(2) . . ?
N10 C26 C27 117.3(2) . . ?
C25 C26 C27 124.2(2) . . ?
N11 C27 C26 114.9(2) . . ?
N11 C27 C28 123.6(2) . . ?
C28 C27 C26 121.4(2) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 C27 117.7(2) . . ?
C29 C28 H28 121.2 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.0(2) . . ?
C31 C30 H30 120.5 . . ?
N11 C31 C30 121.7(2) . . ?
N11 C31 C32 116.8(2) . . ?
C30 C31 C32 121.5(2) . . ?
N12 C32 C31 116.8(2) . . ?
N12 C32 C33 121.3(2) . . ?
C33 C32 C31 122.0(2) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(2) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(2) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 121.2 . . ?
C34 C35 C36 117.7(2) . . ?
C36 C35 H35 121.2 . . ?
N12 C36 C35 124.0(2) . . ?
N12 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 C7 C8 C9 0.2(4) . . . . ?
N7 C11 C12 N8 -3.5(3) . . . . ?
N7 C11 C12 C13 177.8(2) . . . . ?
N8 C12 C13 C14 -1.5(4) . . . . ?
N8 C16 C17 N9 -0.2(3) . . . . ?
N8 C16 C17 C18 178.4(2) . . . . ?
N9 C17 C18 C19 0.6(3) . . . . ?
C7 N7 C11 C10 0.3(4) . . . . ?
C7 N7 C11 C12 178.7(2) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 N7 0.5(4) . . . . ?
C9 C10 C11 C12 -177.7(2) . . . . ?
C10 C11 C12 N8 174.7(2) . . . . ?
C10 C11 C12 C13 -4.0(4) . . . . ?
C11 N7 C7 C8 -0.7(4) . . . . ?
C11 C12 C13 C14 177.1(2) . . . . ?
C12 N8 C16 C15 -0.2(4) . . . . ?
C12 N8 C16 C17 -179.2(2) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 1.3(4) . . . . ?
C14 C15 C16 N8 -1.3(4) . . . . ?
C14 C15 C16 C17 177.7(2) . . . . ?
C15 C16 C17 N9 -179.3(2) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 N8 C12 C11 -177.1(2) . . . . ?
C16 N8 C12 C13 1.6(4) . . . . ?
C16 C17 C18 C19 -178.1(2) . . . . ?
C17 N9 C21 C20 0.9(4) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 N9 -0.3(4) . . . . ?
C21 N9 C17 C16 177.7(2) . . . . ?
C21 N9 C17 C18 -1.1(3) . . . . ?
N10 C22 C23 C24 -0.4(4) . . . . ?
N10 C26 C27 N11 -7.0(3) . . . . ?
N10 C26 C27 C28 172.5(2) . . . . ?
N11 C27 C28 C29 -0.6(4) . . . . ?
N11 C31 C32 N12 8.6(3) . . . . ?
N11 C31 C32 C33 -172.1(2) . . . . ?
N12 C32 C33 C34 1.8(4) . . . . ?
C22 N10 C26 C25 0.1(3) . . . . ?
C22 N10 C26 C27 -179.8(2) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C24 C25 C26 N10 0.2(4) . . . . ?
C24 C25 C26 C27 -179.9(2) . . . . ?
C25 C26 C27 N11 173.1(2) . . . . ?
C25 C26 C27 C28 -7.3(4) . . . . ?
C26 N10 C22 C23 0.0(4) . . . . ?
C26 C27 C28 C29 179.9(2) . . . . ?
C27 N11 C31 C30 -0.6(3) . . . . ?
C27 N11 C31 C32 -179.13(19) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 N11 0.3(4) . . . . ?
C29 C30 C31 C32 178.8(2) . . . . ?
C30 C31 C32 N12 -169.9(2) . . . . ?
C30 C31 C32 C33 9.4(3) . . . . ?
C31 N11 C27 C26 -179.64(19) . . . . ?
C31 N11 C27 C28 0.8(3) . . . . ?
C31 C32 C33 C34 -177.5(2) . . . . ?
C32 N12 C36 C35 0.4(4) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C34 C35 C36 N12 1.2(4) . . . . ?
C36 N12 C32 C31 177.4(2) . . . . ?
C36 N12 C32 C33 -1.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
