# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
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data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2265694'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2021-02-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H48 Co2 N4 O16'
_chemical_formula_sum            'C48 H48 Co2 N4 O16'
_chemical_formula_weight         1054.76
_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                   12.994(3)
_cell_length_b                   18.489(4)
_cell_length_c                   20.221(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4858.1(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1305
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.62
_cell_measurement_temperature    150.0
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1440 before and 0.0716 after correction.
The Ratio of minimum to maximum transmission is 0.8977.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelograme
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_unetI/netI     0.1362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29590
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.863
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7046
_reflns_number_total             11108
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         11108
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.009
_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)+(0.0337P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1274
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.60(2)
 0.40(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O13-H13
 0.87 with sigma of 0.01
 O16-H16
 0.87 with sigma of 0.01
 C01X-H16
 1.911779 with sigma of 0.02
 Co1-H13
 2.719016 with sigma of 0.02
 Co2-H16
 2.742689 with sigma of 0.02
 C00W-H13
 1.937447 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C22(H22), C36(H36), C34(H34), C29(H29), C30(H30), C26(H26), C27(H27),
 C37(H37), C15(H15A), C31(H31), C43(H43), C33(H33), C44(H44), C25(H25),
 C38(H38), C21(H21), C20(H20), C42(H42), C39(H39), C13(H13A), C24(H24), C9(H9),
 C14(H14A), C10(H10), C3(H3), C32(H32), C18(H18), C19(H19), C4(H4), C5(H5),
 C41(H41)
4.b Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C01A(H01A,H01B,H01C), C01Q(H01D,H01E,H01F), C01X(H01G,
 H01H,H01I)
4.c Idealised tetrahedral OH refined as rotating group:
 O14(H14), O15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.62178(8) 0.40788(5) 0.84454(4) 0.0176(2) Uani 1 1 d D . . . .
Co2 Co 0.62886(8) 0.91580(5) 0.35036(4) 0.0169(2) Uani 1 1 d D . . . .
O13 O 0.7781(4) 0.3832(3) 0.8257(2) 0.0207(12) Uani 1 1 d D . . . .
H13 H 0.8244(17) 0.404(3) 0.8520(15) 0.031 Uiso 1 1 d D U . . .
O10 O 0.5464(4) 0.8484(3) 0.2875(2) 0.0213(12) Uani 1 1 d . . . . .
O1 O 0.6658(4) 0.4827(3) 0.9146(2) 0.0208(12) Uani 1 1 d . . . . .
O14 O 0.4645(4) 0.4274(3) 0.8646(2) 0.0238(12) Uani 1 1 d . . . . .
H14 H 0.433752 0.405237 0.834162 0.036 Uiso 1 1 calc R U . . .
O15 O 0.4909(4) 0.9530(3) 0.3950(2) 0.0213(12) Uani 1 1 d . . . . .
H15 H 0.517356 0.991670 0.408537 0.032 Uiso 1 1 calc R U . . .
O4 O 0.5820(4) 0.3339(3) 0.7722(2) 0.0220(12) Uani 1 1 d . . . . .
O9 O 0.7368(4) 1.1168(3) 0.5361(3) 0.0354(15) Uani 1 1 d . . . . .
C8 C 0.5760(6) 0.2323(4) 0.6617(3) 0.0265(19) Uani 1 1 d . . . . .
H8 H 0.644430 0.227492 0.677692 0.032 Uiso 1 1 calc R U . . .
O16 O 0.7676(4) 0.8726(3) 0.3121(2) 0.0242(13) Uani 1 1 d D . . . .
H16 H 0.766(3) 0.8355(19) 0.284(2) 0.036 Uiso 1 1 d D U . . .
N4 N 0.6239(5) 0.0009(3) 1.2752(3) 0.0223(14) Uani 1 1 d . . . . .
N2 N 0.6309(5) 0.8329(3) 0.4243(2) 0.0188(13) Uani 1 1 d . . . . .
O3 O 0.8504(5) 0.5820(3) 1.0070(3) 0.0422(16) Uani 1 1 d . . . . .
O2 O 0.8387(4) 0.4779(3) 0.9129(2) 0.0375(15) Uani 1 1 d . . . . .
O7 O 0.7142(4) 0.9819(3) 0.4128(2) 0.0225(12) Uani 1 1 d . . . . .
C28 C 0.6362(7) 0.7233(4) 0.5206(3) 0.0237(18) Uani 1 1 d . . . . .
O8 O 0.5919(4) 1.0520(3) 0.4595(2) 0.0278(13) Uani 1 1 d . . . . .
C22 C 0.6396(6) 0.6220(4) 0.7458(3) 0.0274(19) Uani 1 1 d . . . . .
H22 H 0.645387 0.670318 0.761420 0.033 Uiso 1 1 calc R U . . .
O11 O 0.6711(4) 0.7992(3) 0.2237(2) 0.0342(14) Uani 1 1 d . . . . .
N3 N 0.6176(5) 0.3265(3) 0.9192(2) 0.0172(13) Uani 1 1 d . . . . .
C36 C 0.6221(6) 0.2013(4) 0.9501(3) 0.0196(16) Uani 1 1 d . . . . .
H36 H 0.624971 0.152148 0.936621 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5006(7) 0.2720(4) 0.6886(3) 0.029(2) Uani 1 1 d . . . . .
C34 C 0.6085(6) 0.2929(4) 1.0325(3) 0.0188(17) Uani 1 1 d . . . . .
H34 H 0.604382 0.308011 1.077348 0.023 Uiso 1 1 calc R U . . .
C29 C 0.6328(6) 0.7964(4) 0.5379(3) 0.0217(17) Uani 1 1 d . . . . .
H29 H 0.632596 0.810107 0.583209 0.026 Uiso 1 1 calc R U . . .
O12 O 0.5261(4) 0.7342(3) 0.1462(3) 0.0377(15) Uani 1 1 d . . . . .
O5 O 0.4108(5) 0.3380(4) 0.7698(3) 0.0520(18) Uani 1 1 d . . . . .
C17 C 0.4978(7) 0.7830(4) 0.1941(3) 0.0268(19) Uani 1 1 d . . . . .
C2 C 0.7553(7) 0.5589(4) 0.9858(4) 0.0279(19) Uani 1 1 d . . . . .
N1 N 0.6250(5) 0.4950(3) 0.7712(3) 0.0267(15) Uani 1 1 d . . . . .
C30 C 0.6298(6) 0.8487(4) 0.4892(3) 0.0183(15) Uani 1 1 d . . . . .
H30 H 0.626757 0.898089 0.502098 0.022 Uiso 1 1 calc R U . . .
C00W C 0.8260(6) 0.3774(4) 0.7621(3) 0.035(2) Uani 1 1 d D . . . .
H00A H 0.787907 0.342744 0.734882 0.053 Uiso 1 1 calc R U . . .
H00B H 0.897119 0.360705 0.767568 0.053 Uiso 1 1 calc R U . . .
H00C H 0.825937 0.424841 0.740508 0.053 Uiso 1 1 calc R U . . .
O6 O 0.4135(4) 0.2652(3) 0.6515(3) 0.0457(16) Uani 1 1 d . . . . .
C6 C 0.4942(7) 0.3180(4) 0.7478(3) 0.0255(18) Uani 1 1 d . . . . .
C16 C 0.5786(7) 0.8110(4) 0.2381(3) 0.0226(18) Uani 1 1 d . . . . .
C26 C 0.6358(7) 0.6695(4) 0.6319(3) 0.0290(19) Uani 1 1 d . . . . .
H26 H 0.634719 0.716893 0.649953 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6370(6) 0.6635(4) 0.5676(3) 0.0274(19) Uani 1 1 d . . . . .
H27 H 0.638675 0.615970 0.549800 0.033 Uiso 1 1 calc R U . . .
C37 C 0.6258(6) 0.2558(3) 0.9035(3) 0.0197(16) Uani 1 1 d . . . . .
H37 H 0.634423 0.242979 0.858326 0.024 Uiso 1 1 calc R U . . .
C23 C 0.6359(6) 0.6081(4) 0.6789(3) 0.0236(17) Uani 1 1 d . . . . .
C15 C 0.8243(7) 1.1395(5) 0.5674(4) 0.043(3) Uani 1 1 d . . . . .
H15A H 0.826365 1.173951 0.602192 0.052 Uiso 1 1 calc R U . . .
C31 C 0.6358(6) 0.7634(4) 0.4077(3) 0.0208(16) Uani 1 1 d . . . . .
H31 H 0.638509 0.751442 0.361992 0.025 Uiso 1 1 calc R U . . .
C43 C 0.6764(7) 0.0630(4) 1.2838(3) 0.036(2) Uani 1 1 d . . . . .
H43 H 0.714994 0.068779 1.323309 0.043 Uiso 1 1 calc R U . . .
C33 C 0.6088(5) 0.3425(4) 0.9834(3) 0.0184(16) Uani 1 1 d . . . . .
H33 H 0.602220 0.392006 0.995351 0.022 Uiso 1 1 calc R U . . .
C44 C 0.6773(7) 0.1183(4) 1.2388(3) 0.036(2) Uani 1 1 d . . . . .
H44 H 0.714275 0.161426 1.248102 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6208(7) 0.4812(4) 0.7066(3) 0.0262(18) Uani 1 1 d . . . . .
H25 H 0.613152 0.432595 0.692278 0.031 Uiso 1 1 calc R U . . .
C01A C 0.4132(7) 0.4939(4) 0.8775(4) 0.037(2) Uani 1 1 d . . . . .
H01A H 0.425815 0.527663 0.841050 0.056 Uiso 1 1 calc R U . . .
H01B H 0.439252 0.514663 0.918816 0.056 Uiso 1 1 calc R U . . .
H01C H 0.339057 0.485112 0.881564 0.056 Uiso 1 1 calc R U . . .
C38 C 0.6120(6) 0.1610(4) 1.0665(3) 0.0256(19) Uani 1 1 d . . . . .
H38 H 0.599424 0.113218 1.051106 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6349(7) 0.5649(4) 0.7901(3) 0.0272(18) Uani 1 1 d . . . . .
H21 H 0.638660 0.575346 0.836071 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4392(8) 0.7191(5) 0.1123(4) 0.049(3) Uani 1 1 d . . . . .
H20 H 0.437081 0.686514 0.075990 0.059 Uiso 1 1 calc R U . . .
C42 C 0.5733(6) -0.0058(4) 1.2187(3) 0.0261(19) Uani 1 1 d . . . . .
H42 H 0.536890 -0.049577 1.211002 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7650(6) 1.0661(4) 0.4906(3) 0.0239(18) Uani 1 1 d . . . . .
C39 C 0.6260(6) 0.1697(4) 1.1309(3) 0.0300(19) Uani 1 1 d . . . . .
H39 H 0.638342 0.217324 1.146550 0.036 Uiso 1 1 calc R U . . .
C40 C 0.6239(7) 0.1113(4) 1.1795(3) 0.0238(17) Uani 1 1 d . . . . .
C11 C 0.6811(7) 1.0316(4) 0.4519(3) 0.0209(18) Uani 1 1 d . . . . .
C13 C 0.8674(7) 1.0564(4) 0.4923(3) 0.034(2) Uani 1 1 d . . . . .
H13A H 0.906463 1.023536 0.466253 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6142(6) 0.2189(4) 1.0170(3) 0.0199(17) Uani 1 1 d . . . . .
C1 C 0.7557(7) 0.5014(4) 0.9337(3) 0.0256(19) Uani 1 1 d . . . . .
C24 C 0.6272(6) 0.5365(4) 0.6587(3) 0.0272(17) Uani 1 1 d . . . . .
H24 H 0.625612 0.524853 0.612988 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5327(7) 0.1980(4) 0.6036(4) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.566209 0.165594 0.574115 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9065(7) 1.1060(5) 0.5418(4) 0.048(3) Uani 1 1 d . . . . .
H14A H 0.976476 1.113386 0.553707 0.058 Uiso 1 1 calc R U . . .
C10 C 0.4345(8) 0.2219(5) 0.6001(4) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.387168 0.209707 0.566112 0.059 Uiso 1 1 calc R U . . .
C01Q C 0.3995(6) 0.9687(5) 0.3598(4) 0.043(2) Uani 1 1 d . . . . .
H01D H 0.376618 0.925392 0.336025 0.064 Uiso 1 1 calc R U . . .
H01E H 0.412631 1.007715 0.328130 0.064 Uiso 1 1 calc R U . . .
H01F H 0.345818 0.983853 0.390930 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6797(7) 0.5933(4) 1.0178(3) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.607853 0.586074 1.012453 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6370(6) 0.7071(4) 0.4534(3) 0.0222(17) Uani 1 1 d . . . . .
H32 H 0.638521 0.658280 0.438924 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3970(7) 0.7964(6) 0.1893(4) 0.054(3) Uani 1 1 d . . . . .
H18 H 0.357650 0.827750 0.216530 0.065 Uiso 1 1 calc R U . . .
C19 C 0.3593(9) 0.7533(6) 0.1338(5) 0.075(4) Uani 1 1 d . . . . .
H19 H 0.291012 0.750971 0.117180 0.090 Uiso 1 1 calc R U . . .
C4 C 0.7290(8) 0.6434(5) 1.0621(4) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.696353 0.676700 1.091078 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8307(9) 0.6334(5) 1.0539(4) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.882255 0.658925 1.077645 0.063 Uiso 1 1 calc R U . . .
C01X C 0.8542(6) 0.9158(5) 0.2934(4) 0.044(2) Uani 1 1 d D . . . .
H01G H 0.833774 0.949604 0.258397 0.066 Uiso 1 1 calc R U . . .
H01H H 0.909330 0.884360 0.277036 0.066 Uiso 1 1 calc R U . . .
H01I H 0.878808 0.943037 0.331812 0.066 Uiso 1 1 calc R U . . .
C41 C 0.5702(6) 0.0468(4) 1.1704(3) 0.0260(19) Uani 1 1 d . . . . .
H41 H 0.531646 0.039199 1.131131 0.031 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 O13 2.116(5) . ?
Co1 O1 2.060(5) . ?
Co1 O14 2.114(5) . ?
Co1 O4 2.069(5) . ?
Co1 N3 2.132(5) . ?
Co1 N1 2.190(6) . ?
Co2 O10 2.079(5) . ?
Co2 O15 2.122(5) . ?
Co2 O16 2.118(5) . ?
Co2 N4 2.188(5) 1_564 ?
Co2 N2 2.141(5) . ?
Co2 O7 2.078(5) . ?
O13 H13 0.893(13) . ?
O13 C00W 1.432(8) . ?
O10 C16 1.284(8) . ?
O1 C1 1.278(9) . ?
O14 H14 0.8400 . ?
O14 C01A 1.423(8) . ?
O15 H15 0.8400 . ?
O15 C01Q 1.414(8) . ?
O4 C6 1.277(9) . ?
O9 C15 1.367(9) . ?
O9 C12 1.364(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.339(10) . ?
C8 C9 1.450(10) . ?
O16 H16 0.886(13) . ?
O16 C01X 1.431(9) . ?
N4 C43 1.346(9) . ?
N4 C42 1.324(9) . ?
N2 C30 1.344(7) . ?
N2 C31 1.331(8) . ?
O3 C2 1.376(9) . ?
O3 C5 1.367(9) . ?
O2 C1 1.237(9) . ?
O7 C11 1.286(8) . ?
C28 C29 1.397(9) . ?
C28 C27 1.457(9) . ?
C28 C32 1.391(8) . ?
O8 C11 1.228(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(9) . ?
C22 C21 1.386(9) . ?
O11 C16 1.256(9) . ?
N3 C37 1.348(8) . ?
N3 C33 1.338(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(8) . ?
C36 C35 1.396(8) . ?
C7 O6 1.364(9) . ?
C7 C6 1.472(10) . ?
C34 H34 0.9500 . ?
C34 C33 1.351(9) . ?
C34 C35 1.406(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(9) . ?
O12 C17 1.375(8) . ?
O12 C20 1.350(10) . ?
O5 C6 1.228(9) . ?
C17 C16 1.471(10) . ?
C17 C18 1.336(12) . ?
C2 C1 1.496(10) . ?
C2 C3 1.337(11) . ?
N1 C25 1.332(8) . ?
N1 C21 1.355(8) . ?
C30 H30 0.9500 . ?
C00W H00A 0.9800 . ?
C00W H00B 0.9800 . ?
C00W H00C 0.9800 . ?
O6 C10 1.339(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.305(8) . ?
C26 C23 1.480(9) . ?
C27 H27 0.9500 . ?
C37 H37 0.9500 . ?
C23 C24 1.391(9) . ?
C15 H15A 0.9500 . ?
C15 C14 1.339(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.367(9) . ?
C33 H33 0.9500 . ?
C44 H44 0.9500 . ?
C44 C40 1.391(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.409(9) . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.324(9) . ?
C38 C35 1.466(9) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.291(13) . ?
C42 H42 0.9500 . ?
C42 C41 1.380(9) . ?
C12 C11 1.485(10) . ?
C12 C13 1.344(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.461(9) . ?
C40 C41 1.393(10) . ?
C13 H13A 0.9500 . ?
C13 C14 1.451(11) . ?
C24 H24 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.352(12) . ?
C14 H14A 0.9500 . ?
C10 H10 0.9500 . ?
C01Q H01D 0.9800 . ?
C01Q H01E 0.9800 . ?
C01Q H01F 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.438(11) . ?
C32 H32 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.460(11) . ?
C19 H19 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.344(13) . ?
C5 H5 0.9500 . ?
C01X H01G 0.9800 . ?
C01X H01H 0.9800 . ?
C01X H01I 0.9800 . ?
C41 H41 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
O13 Co1 N3 90.0(2) . . ?
O13 Co1 N1 91.0(2) . . ?
O1 Co1 O13 90.13(19) . . ?
O1 Co1 O14 91.26(19) . . ?
O1 Co1 O4 178.0(2) . . ?
O1 Co1 N3 89.68(19) . . ?
O1 Co1 N1 88.1(2) . . ?
O14 Co1 O13 177.32(19) . . ?
O14 Co1 N3 87.8(2) . . ?
O14 Co1 N1 91.3(2) . . ?
O4 Co1 O13 88.27(19) . . ?
O4 Co1 O14 90.4(2) . . ?
O4 Co1 N3 91.59(19) . . ?
O4 Co1 N1 90.7(2) . . ?
N3 Co1 N1 177.6(2) . . ?
O10 Co2 O15 91.08(19) . . ?
O10 Co2 O16 89.4(2) . . ?
O10 Co2 N4 89.51(19) . 1_564 ?
O10 Co2 N2 90.2(2) . . ?
O15 Co2 N4 92.1(2) . 1_564 ?
O15 Co2 N2 86.9(2) . . ?
O16 Co2 O15 175.42(19) . . ?
O16 Co2 N4 92.4(2) . 1_564 ?
O16 Co2 N2 88.6(2) . . ?
N2 Co2 N4 179.0(3) . 1_564 ?
O7 Co2 O10 178.7(2) . . ?
O7 Co2 O15 90.12(19) . . ?
O7 Co2 O16 89.40(19) . . ?
O7 Co2 N4 90.8(2) . 1_564 ?
O7 Co2 N2 89.4(2) . . ?
Co1 O13 H13 117(2) . . ?
C00W O13 Co1 126.5(4) . . ?
C00W O13 H13 106(2) . . ?
C16 O10 Co2 129.1(5) . . ?
C1 O1 Co1 130.1(5) . . ?
Co1 O14 H14 103.7 . . ?
C01A O14 Co1 129.5(5) . . ?
C01A O14 H14 109.5 . . ?
Co2 O15 H15 93.9 . . ?
C01Q O15 Co2 124.2(4) . . ?
C01Q O15 H15 109.5 . . ?
C6 O4 Co1 130.4(5) . . ?
C12 O9 C15 107.5(7) . . ?
C7 C8 H8 126.7 . . ?
C7 C8 C9 106.6(8) . . ?
C9 C8 H8 126.7 . . ?
Co2 O16 H16 120(2) . . ?
C01X O16 Co2 123.8(5) . . ?
C01X O16 H16 106(2) . . ?
C43 N4 Co2 120.6(5) . 1_546 ?
C42 N4 Co2 123.1(5) . 1_546 ?
C42 N4 C43 116.3(6) . . ?
C30 N2 Co2 121.7(5) . . ?
C31 N2 Co2 121.0(4) . . ?
C31 N2 C30 117.2(6) . . ?
C5 O3 C2 105.3(7) . . ?
C11 O7 Co2 128.0(5) . . ?
C29 C28 C27 124.8(6) . . ?
C32 C28 C29 116.9(6) . . ?
C32 C28 C27 118.3(7) . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.4(7) . . ?
C21 C22 H22 120.3 . . ?
C37 N3 Co1 121.0(4) . . ?
C33 N3 Co1 122.2(5) . . ?
C33 N3 C37 116.7(6) . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.7(6) . . ?
C35 C36 H36 120.2 . . ?
C8 C7 O6 109.5(7) . . ?
C8 C7 C6 133.5(8) . . ?
O6 C7 C6 117.0(7) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(6) . . ?
C30 C29 H29 120.0 . . ?
C20 O12 C17 105.6(7) . . ?
O12 C17 C16 117.8(7) . . ?
C18 C17 O12 109.4(7) . . ?
C18 C17 C16 132.8(8) . . ?
O3 C2 C1 115.9(8) . . ?
C3 C2 O3 111.1(7) . . ?
C3 C2 C1 133.0(8) . . ?
C25 N1 Co1 121.6(5) . . ?
C25 N1 C21 117.6(6) . . ?
C21 N1 Co1 120.8(4) . . ?
N2 C30 C29 122.9(6) . . ?
N2 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
O13 C00W H00A 109.5 . . ?
O13 C00W H00B 109.5 . . ?
O13 C00W H00C 109.5 . . ?
H00A C00W H00B 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
C10 O6 C7 108.2(7) . . ?
O4 C6 C7 113.3(7) . . ?
O5 C6 O4 125.4(7) . . ?
O5 C6 C7 121.3(8) . . ?
O10 C16 C17 115.3(7) . . ?
O11 C16 O10 125.9(7) . . ?
O11 C16 C17 118.8(7) . . ?
C27 C26 H26 117.4 . . ?
C27 C26 C23 125.1(7) . . ?
C23 C26 H26 117.4 . . ?
C28 C27 H27 117.1 . . ?
C26 C27 C28 125.8(7) . . ?
C26 C27 H27 117.1 . . ?
N3 C37 C36 122.9(6) . . ?
N3 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C22 C23 C26 119.2(7) . . ?
C22 C23 C24 117.9(7) . . ?
C24 C23 C26 122.8(6) . . ?
O9 C15 H15A 125.0 . . ?
C14 C15 O9 110.1(7) . . ?
C14 C15 H15A 125.0 . . ?
N2 C31 H31 118.2 . . ?
N2 C31 C32 123.7(6) . . ?
C32 C31 H31 118.2 . . ?
N4 C43 H43 118.1 . . ?
N4 C43 C44 123.8(7) . . ?
C44 C43 H43 118.1 . . ?
N3 C33 C34 124.3(6) . . ?
N3 C33 H33 117.9 . . ?
C34 C33 H33 117.9 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C40 119.9(7) . . ?
C40 C44 H44 120.0 . . ?
N1 C25 H25 118.9 . . ?
N1 C25 C24 122.2(7) . . ?
C24 C25 H25 118.9 . . ?
O14 C01A H01A 109.5 . . ?
O14 C01A H01B 109.5 . . ?
O14 C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C39 C38 H38 117.3 . . ?
C39 C38 C35 125.4(7) . . ?
C35 C38 H38 117.3 . . ?
C22 C21 H21 118.4 . . ?
N1 C21 C22 123.2(6) . . ?
N1 C21 H21 118.4 . . ?
O12 C20 H20 123.2 . . ?
C19 C20 O12 113.6(8) . . ?
C19 C20 H20 123.2 . . ?
N4 C42 H42 118.0 . . ?
N4 C42 C41 124.0(7) . . ?
C41 C42 H42 118.0 . . ?
O9 C12 C11 117.0(7) . . ?
C13 C12 O9 109.9(7) . . ?
C13 C12 C11 133.1(7) . . ?
C38 C39 H39 117.6 . . ?
C38 C39 C40 124.7(7) . . ?
C40 C39 H39 117.6 . . ?
C44 C40 C39 120.2(7) . . ?
C44 C40 C41 116.3(6) . . ?
C41 C40 C39 123.5(7) . . ?
O7 C11 C12 112.7(7) . . ?
O8 C11 O7 127.7(7) . . ?
O8 C11 C12 119.6(7) . . ?
C12 C13 H13A 126.9 . . ?
C12 C13 C14 106.3(8) . . ?
C14 C13 H13A 126.9 . . ?
C36 C35 C34 116.5(6) . . ?
C36 C35 C38 119.6(6) . . ?
C34 C35 C38 123.9(6) . . ?
O1 C1 C2 113.7(7) . . ?
O2 C1 O1 126.8(7) . . ?
O2 C1 C2 119.5(8) . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C8 C9 H9 127.3 . . ?
C10 C9 C8 105.4(8) . . ?
C10 C9 H9 127.3 . . ?
C15 C14 C13 106.2(8) . . ?
C15 C14 H14A 126.9 . . ?
C13 C14 H14A 126.9 . . ?
O6 C10 C9 110.4(8) . . ?
O6 C10 H10 124.8 . . ?
C9 C10 H10 124.8 . . ?
O15 C01Q H01D 109.5 . . ?
O15 C01Q H01E 109.5 . . ?
O15 C01Q H01F 109.5 . . ?
H01D C01Q H01E 109.5 . . ?
H01D C01Q H01F 109.5 . . ?
H01E C01Q H01F 109.5 . . ?
C2 C3 H3 126.8 . . ?
C2 C3 C4 106.4(8) . . ?
C4 C3 H3 126.8 . . ?
C28 C32 H32 120.4 . . ?
C31 C32 C28 119.3(6) . . ?
C31 C32 H32 120.4 . . ?
C17 C18 H18 126.7 . . ?
C17 C18 C19 106.5(8) . . ?
C19 C18 H18 126.7 . . ?
C20 C19 C18 104.8(9) . . ?
C20 C19 H19 127.6 . . ?
C18 C19 H19 127.6 . . ?
C3 C4 H4 127.1 . . ?
C5 C4 C3 105.8(8) . . ?
C5 C4 H4 127.1 . . ?
O3 C5 H5 124.3 . . ?
C4 C5 O3 111.4(8) . . ?
C4 C5 H5 124.3 . . ?
O16 C01X H01G 109.5 . . ?
O16 C01X H01H 109.5 . . ?
O16 C01X H01I 109.5 . . ?
H01G C01X H01H 109.5 . . ?
H01G C01X H01I 109.5 . . ?
H01H C01X H01I 109.5 . . ?
C42 C41 C40 119.7(7) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?

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 C1 O2 0.6(11) . . . . ?
Co1 O1 C1 C2 179.4(4) . . . . ?
Co1 O4 C6 C7 169.4(4) . . . . ?
Co1 O4 C6 O5 -10.4(11) . . . . ?
Co1 N3 C37 C36 -179.1(6) . . . . ?
Co1 N3 C33 C34 -178.2(6) . . . . ?
Co1 N1 C25 C24 -177.2(6) . . . . ?
Co1 N1 C21 C22 178.5(6) . . . . ?
Co2 O10 C16 O11 11.5(11) . . . . ?
Co2 O10 C16 C17 -165.8(5) . . . . ?
Co2 N4 C43 C44 179.6(7) 1_546 . . . ?
Co2 N4 C42 C41 -179.2(6) 1_546 . . . ?
Co2 N2 C30 C29 -178.9(6) . . . . ?
Co2 N2 C31 C32 -179.8(6) . . . . ?
Co2 O7 C11 O8 -2.1(11) . . . . ?
Co2 O7 C11 C12 178.2(4) . . . . ?
O9 C15 C14 C13 -2.3(11) . . . . ?
O9 C12 C11 O7 -176.6(6) . . . . ?
O9 C12 C11 O8 3.7(10) . . . . ?
O9 C12 C13 C14 -1.3(9) . . . . ?
C8 C7 O6 C10 -1.1(10) . . . . ?
C8 C7 C6 O4 14.7(12) . . . . ?
C8 C7 C6 O5 -165.4(9) . . . . ?
C8 C9 C10 O6 -2.0(10) . . . . ?
N4 C43 C44 C40 -1.7(14) . . . . ?
N4 C42 C41 C40 1.0(12) . . . . ?
N2 C31 C32 C28 -1.9(13) . . . . ?
O3 C2 C1 O1 -178.7(6) . . . . ?
O3 C2 C1 O2 0.2(10) . . . . ?
O3 C2 C3 C4 1.3(9) . . . . ?
C28 C29 C30 N2 -0.7(13) . . . . ?
C22 C23 C24 C25 1.1(13) . . . . ?
C7 C8 C9 C10 1.3(9) . . . . ?
C7 O6 C10 C9 1.9(10) . . . . ?
C29 C28 C27 C26 -0.7(15) . . . . ?
C29 C28 C32 C31 0.7(13) . . . . ?
O12 C17 C16 O10 -170.8(6) . . . . ?
O12 C17 C16 O11 11.7(11) . . . . ?
O12 C17 C18 C19 -0.5(11) . . . . ?
O12 C20 C19 C18 -0.3(13) . . . . ?
C17 O12 C20 C19 0.0(11) . . . . ?
C17 C18 C19 C20 0.5(12) . . . . ?
C2 O3 C5 C4 -0.5(10) . . . . ?
C2 C3 C4 C5 -1.5(10) . . . . ?
N1 C25 C24 C23 -1.5(13) . . . . ?
C30 N2 C31 C32 1.7(13) . . . . ?
O6 C7 C6 O4 -166.3(7) . . . . ?
O6 C7 C6 O5 13.5(11) . . . . ?
C6 C7 O6 C10 179.7(7) . . . . ?
C16 C17 C18 C19 177.9(9) . . . . ?
C26 C23 C24 C25 -175.7(8) . . . . ?
C27 C28 C29 C30 -178.4(8) . . . . ?
C27 C28 C32 C31 179.7(8) . . . . ?
C27 C26 C23 C22 176.8(9) . . . . ?
C27 C26 C23 C24 -6.5(14) . . . . ?
C37 N3 C33 C34 0.6(12) . . . . ?
C37 C36 C35 C34 1.2(12) . . . . ?
C37 C36 C35 C38 -179.0(8) . . . . ?
C23 C22 C21 N1 -1.0(13) . . . . ?
C23 C26 C27 C28 179.5(8) . . . . ?
C15 O9 C12 C11 177.9(7) . . . . ?
C15 O9 C12 C13 -0.1(9) . . . . ?
C31 N2 C30 C29 -0.4(12) . . . . ?
C43 N4 C42 C41 -1.4(12) . . . . ?
C43 C44 C40 C39 -179.0(8) . . . . ?
C43 C44 C40 C41 1.1(12) . . . . ?
C33 N3 C37 C36 2.0(12) . . . . ?
C33 C34 C35 C36 1.3(12) . . . . ?
C33 C34 C35 C38 -178.5(8) . . . . ?
C44 C40 C41 C42 -0.8(11) . . . . ?
C25 N1 C21 C22 0.6(13) . . . . ?
C38 C39 C40 C44 154.5(9) . . . . ?
C38 C39 C40 C41 -25.7(14) . . . . ?
C21 C22 C23 C26 177.0(8) . . . . ?
C21 C22 C23 C24 0.1(13) . . . . ?
C21 N1 C25 C24 0.7(13) . . . . ?
C20 O12 C17 C16 -178.4(7) . . . . ?
C20 O12 C17 C18 0.3(9) . . . . ?
C42 N4 C43 C44 1.8(13) . . . . ?
C12 O9 C15 C14 1.6(10) . . . . ?
C12 C13 C14 C15 2.2(10) . . . . ?
C39 C38 C35 C36 165.2(8) . . . . ?
C39 C38 C35 C34 -15.0(14) . . . . ?
C39 C40 C41 C42 179.3(8) . . . . ?
C11 C12 C13 C14 -178.8(8) . . . . ?
C13 C12 C11 O7 0.9(12) . . . . ?
C13 C12 C11 O8 -178.9(8) . . . . ?
C35 C36 C37 N3 -2.9(13) . . . . ?
C35 C34 C33 N3 -2.3(12) . . . . ?
C35 C38 C39 C40 -179.8(8) . . . . ?
C1 C2 C3 C4 -179.7(7) . . . . ?
C9 C8 C7 O6 -0.2(9) . . . . ?
C9 C8 C7 C6 178.9(8) . . . . ?
C3 C2 C1 O1 2.3(12) . . . . ?
C3 C2 C1 O2 -178.9(8) . . . . ?
C3 C4 C5 O3 1.2(11) . . . . ?
C32 C28 C29 C30 0.5(13) . . . . ?
C32 C28 C27 C26 -179.6(9) . . . . ?
C18 C17 C16 O10 10.9(13) . . . . ?
C18 C17 C16 O11 -166.6(10) . . . . ?
C5 O3 C2 C1 -179.8(6) . . . . ?
C5 O3 C2 C3 -0.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.60(2)
2 0.40(2)

_exptl_crystal_preparation       'Magnetic properties,TGA'
####################################################################### 
# 
# 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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2265695'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 Co N4 O6'
_chemical_formula_sum            'C34 H26 Co N4 O6'
_chemical_formula_weight         645.52
_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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   10.3085(7)
_cell_length_b                   16.7006(11)
_cell_length_c                   18.9218(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3257.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3385
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0672 before and 0.0502 after correction.
The Ratio of minimum to maximum transmission is 0.8891.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18287
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.474
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                2447
_reflns_number_total             3200
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.176
_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)+17.5419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1631
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C1(H1), C5(H5), C12(H12), C11(H11), C9(H9), C4(H4), C16(H16),
 C6(H6), C18(H18), C13(H13), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.750000 0.750000 0.24765(4) 0.0150(2) Uani 1 2 d S T P . .
O1 O 0.5908(3) 0.82576(19) 0.25728(17) 0.0237(7) Uani 1 1 d . . . . .
O2 O 0.4760(4) 0.8500(2) 0.15893(19) 0.0386(10) Uani 1 1 d . . . . .
N1 N 0.6563(4) 0.6794(2) 0.1700(2) 0.0221(9) Uani 1 1 d . . . . .
N2 N 0.8352(4) 0.8237(2) 0.3294(2) 0.0268(10) Uani 1 1 d . . . . .
O3 O 0.2775(4) 0.9099(3) 0.2395(2) 0.0518(12) Uani 1 1 d . . . . .
C14 C 0.4928(5) 0.8505(3) 0.2242(3) 0.0249(11) Uani 1 1 d . . . . .
C2 C 0.4662(5) 0.6122(3) 0.1267(3) 0.0343(13) Uani 1 1 d . . . . .
H2 H 0.376366 0.601132 0.132469 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8267(5) 0.9033(3) 0.3277(3) 0.0340(13) Uani 1 1 d . . . . .
H8 H 0.784964 0.927806 0.288516 0.041 Uiso 1 1 calc R U . . .
C1 C 0.5310(5) 0.6616(3) 0.1747(2) 0.0238(11) Uani 1 1 d . . . . .
H1 H 0.482815 0.683704 0.212751 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7216(5) 0.6494(3) 0.1149(3) 0.0358(13) Uani 1 1 d . . . . .
H5 H 0.810984 0.662115 0.110304 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8941(5) 0.7906(4) 0.3858(3) 0.0356(13) Uani 1 1 d . . . . .
H12 H 0.902991 0.733978 0.387031 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3885(5) 0.8819(3) 0.2712(3) 0.0317(12) Uani 1 1 d . . . . .
C11 C 0.9418(6) 0.8339(4) 0.4414(3) 0.0501(18) Uani 1 1 d . . . . .
H11 H 0.979306 0.807358 0.480840 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8768(6) 0.9520(3) 0.3811(4) 0.0449(17) Uani 1 1 d . . . . .
H9 H 0.871390 1.008700 0.377653 0.054 Uiso 1 1 calc R U . . .
C10 C 0.9353(5) 0.9157(4) 0.4399(3) 0.0468(18) Uani 1 1 d . . . . .
C4 C 0.6656(6) 0.6010(4) 0.0645(3) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.715285 0.582150 0.025620 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5337(5) 0.5798(4) 0.0712(3) 0.0425(16) Uani 1 1 d . . . . .
C16 C 0.1987(6) 0.9331(4) 0.2948(4) 0.0560(19) Uani 1 1 d . . . . .
H16 H 0.114263 0.954890 0.288999 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4697(6) 0.5235(4) 0.0234(3) 0.0523(19) Uani 1 1 d . . . . .
H6 H 0.377804 0.519924 0.025804 0.063 Uiso 1 1 calc R U . . .
C18 C 0.3782(7) 0.8897(5) 0.3408(4) 0.073(3) Uani 1 1 d . . . . .
H18 H 0.442677 0.876401 0.374703 0.088 Uiso 1 1 calc R U . . .
C13 C 0.9903(6) 0.9624(4) 0.4999(4) 0.057(2) Uani 1 1 d . . . . .
H13 H 1.012833 0.933599 0.541372 0.069 Uiso 1 1 calc R U . . .
C17 C 0.2533(8) 0.9215(6) 0.3551(4) 0.081(3) Uani 1 1 d . . . . .
H17 H 0.217069 0.932140 0.400351 0.097 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 2.080(3) 2_665 ?
Co1 O1 2.080(3) . ?
Co1 N1 2.116(4) 2_665 ?
Co1 N1 2.116(4) . ?
Co1 N2 2.164(4) . ?
Co1 N2 2.164(4) 2_665 ?
O1 C14 1.258(6) . ?
O2 C14 1.248(6) . ?
N1 C1 1.328(6) . ?
N1 C5 1.339(6) . ?
N2 C8 1.331(7) . ?
N2 C12 1.346(7) . ?
O3 C15 1.374(6) . ?
O3 C16 1.380(7) . ?
C14 C15 1.491(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.398(7) . ?
C2 C3 1.371(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(7) . ?
C1 H1 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.376(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.369(7) . ?
C15 C18 1.326(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.368(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(10) . ?
C10 C13 1.488(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.411(8) . ?
C3 C6 1.462(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.288(10) . ?
C6 C6 1.338(11) 5_665 ?
C6 H6 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.420(10) . ?
C13 C13 1.271(14) 5_776 ?
C13 H13 0.9500 . ?
C17 H17 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
O1 Co1 O1 169.95(18) 2_665 . ?
O1 Co1 N1 92.26(14) . . ?
O1 Co1 N1 94.72(14) 2_665 . ?
O1 Co1 N1 94.72(14) . 2_665 ?
O1 Co1 N1 92.26(14) 2_665 2_665 ?
O1 Co1 N2 87.89(15) 2_665 . ?
O1 Co1 N2 84.92(14) 2_665 2_665 ?
O1 Co1 N2 87.90(15) . 2_665 ?
O1 Co1 N2 84.92(14) . . ?
N1 Co1 N1 92.1(2) 2_665 . ?
N1 Co1 N2 176.78(16) . . ?
N1 Co1 N2 176.78(16) 2_665 2_665 ?
N1 Co1 N2 89.67(15) . 2_665 ?
N1 Co1 N2 89.67(15) 2_665 . ?
N2 Co1 N2 88.7(2) . 2_665 ?
C14 O1 Co1 142.2(3) . . ?
C1 N1 Co1 121.5(3) . . ?
C1 N1 C5 117.1(4) . . ?
C5 N1 Co1 121.3(3) . . ?
C8 N2 Co1 121.5(4) . . ?
C8 N2 C12 117.4(5) . . ?
C12 N2 Co1 121.0(3) . . ?
C15 O3 C16 104.8(5) . . ?
O1 C14 C15 113.5(4) . . ?
O2 C14 O1 127.0(5) . . ?
O2 C14 C15 119.5(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.2(5) . . ?
N2 C8 H8 118.7 . . ?
N2 C8 C9 122.6(6) . . ?
C9 C8 H8 118.7 . . ?
N1 C1 C2 123.7(5) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
N1 C5 H5 118.3 . . ?
N1 C5 C4 123.3(5) . . ?
C4 C5 H5 118.3 . . ?
N2 C12 H12 118.2 . . ?
N2 C12 C11 123.6(6) . . ?
C11 C12 H12 118.2 . . ?
O3 C15 C14 117.4(5) . . ?
C18 C15 O3 109.5(5) . . ?
C18 C15 C14 133.1(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.6(7) . . ?
C10 C11 H11 120.2 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(6) . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 118.0(5) . . ?
C11 C10 C13 119.2(7) . . ?
C9 C10 C13 122.8(7) . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.3(5) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 C4 117.3(5) . . ?
C2 C3 C6 119.9(5) . . ?
C4 C3 C6 122.8(5) . . ?
O3 C16 H16 124.1 . . ?
C17 C16 O3 111.9(6) . . ?
C17 C16 H16 124.1 . . ?
C3 C6 H6 117.4 . . ?
C6 C6 C3 125.1(7) 5_665 . ?
C6 C6 H6 117.4 5_665 . ?
C15 C18 H18 126.3 . . ?
C15 C18 C17 107.4(7) . . ?
C17 C18 H18 126.3 . . ?
C10 C13 H13 117.3 . . ?
C13 C13 C10 125.5(10) 5_776 . ?
C13 C13 H13 117.3 5_776 . ?
C16 C17 C18 106.4(6) . . ?
C16 C17 H17 126.8 . . ?
C18 C17 H17 126.8 . . ?

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 C14 O2 -21.2(9) . . . . ?
Co1 O1 C14 C15 157.7(4) . . . . ?
Co1 N1 C1 C2 -176.8(4) . . . . ?
Co1 N1 C5 C4 177.7(5) . . . . ?
Co1 N2 C8 C9 177.6(4) . . . . ?
Co1 N2 C12 C11 -175.4(5) . . . . ?
O1 C14 C15 O3 -179.8(4) . . . . ?
O1 C14 C15 C18 0.7(10) . . . . ?
O2 C14 C15 O3 -0.7(7) . . . . ?
O2 C14 C15 C18 179.8(8) . . . . ?
N1 C5 C4 C3 -1.6(11) . . . . ?
N2 C8 C9 C10 -1.8(8) . . . . ?
N2 C12 C11 C10 -2.6(9) . . . . ?
O3 C15 C18 C17 2.2(9) . . . . ?
O3 C16 C17 C18 1.0(11) . . . . ?
C14 C15 C18 C17 -178.3(7) . . . . ?
C2 C3 C6 C6 -166.3(10) . . . 5_665 ?
C8 N2 C12 C11 1.8(8) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C8 C9 C10 C13 -179.4(5) . . . . ?
C1 N1 C5 C4 -0.9(9) . . . . ?
C1 C2 C3 C4 -2.2(10) . . . . ?
C1 C2 C3 C6 175.7(6) . . . . ?
C5 N1 C1 C2 1.8(8) . . . . ?
C5 C4 C3 C2 3.1(11) . . . . ?
C5 C4 C3 C6 -174.8(7) . . . . ?
C12 N2 C8 C9 0.5(8) . . . . ?
C12 C11 C10 C9 1.2(9) . . . . ?
C12 C11 C10 C13 -178.5(5) . . . . ?
C15 O3 C16 C17 0.3(9) . . . . ?
C15 C18 C17 C16 -2.0(11) . . . . ?
C11 C10 C13 C13 167.9(8) . . . 5_776 ?
C9 C10 C13 C13 -11.8(11) . . . 5_776 ?
C4 C3 C6 C6 11.5(15) . . . 5_665 ?
C3 C2 C1 N1 -0.2(9) . . . . ?
C16 O3 C15 C14 178.8(5) . . . . ?
C16 O3 C15 C18 -1.6(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.750 0.530 89.4 18.8 ?
2 0.250 0.750 0.030 89.4 18.8 ?
3 0.750 0.250 0.470 89.4 18.7 ?
4 0.750 0.250 -0.030 89.4 18.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q_sq
_database_code_depnum_ccdc_archive 'CCDC 2265697'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 N3 Ni O7'
_chemical_formula_sum            'C28 H23 N3 Ni O7'
_chemical_formula_weight         572.20
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.789(3)
_cell_length_b                   26.789(3)
_cell_length_c                   25.456(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15821(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            53439
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.376
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_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                4037
_reflns_number_total             8043
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         8043
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.080
_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)+(0.1078P)²+31.2823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2476
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3. Rigid body (RIGU) restrains
 C1, O2
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Ni1 Ni 0.76714(2) 0.65407(3) 0.40094(3) 0.0634(3) Uani 1 1 d . . . . .
N1 N 0.81239(16) 0.63296(17) 0.45512(15) 0.0549(9) Uani 1 1 d . . . . .
N2 N 0.9682(2) 0.47658(17) 0.68745(18) 0.0719(12) Uani 1 1 d . . . . .
N3 N 0.69141(16) 0.60704(18) 0.44597(17) 0.0615(11) Uani 1 1 d . . . . .
O1 O 0.78712(14) 0.72650(15) 0.44344(17) 0.0810(12) Uani 1 1 d . . . . .
O1W O 0.71568(16) 0.6706(2) 0.35081(19) 0.1032(15) Uani 1 1 d . . . . .
H1WA H 0.721636 0.665190 0.317076 0.155 Uiso 1 1 d R U . . .
H1WB H 0.725867 0.708135 0.351582 0.155 Uiso 1 1 d R U . . .
O2 O 0.7724(2) 0.7859(2) 0.3944(2) 0.1286(18) Uani 1 1 d . U . . .
O3 O 0.8095(3) 0.7957(3) 0.5278(3) 0.151(2) Uani 1 1 d . . . . .
O4 O 0.74864(13) 0.58174(15) 0.35731(13) 0.0645(9) Uani 1 1 d . . . . .
O5 O 0.7189(2) 0.5998(2) 0.28108(17) 0.1174(17) Uani 1 1 d . . . . .
O6 O 0.7064(2) 0.4969(3) 0.23999(17) 0.1197(18) Uani 1 1 d . . . . .
C1 C 0.7875(2) 0.7723(3) 0.4358(3) 0.0869(19) Uani 1 1 d . . . . .
C2 C 0.8037(3) 0.8125(3) 0.4768(4) 0.108(2) Uani 1 1 d . U . . .
C3 C 0.8185(4) 0.8714(4) 0.4822(5) 0.149(3) Uani 1 1 d . U . . .
H3 H 0.819638 0.896139 0.454845 0.178 Uiso 1 1 calc R U . . .
C4 C 0.8311(5) 0.8861(5) 0.5356(6) 0.168(4) Uani 1 1 d . U . . .
H4 H 0.842916 0.923147 0.549788 0.202 Uiso 1 1 calc R U . . .
C5 C 0.8243(5) 0.8411(6) 0.5637(5) 0.175(4) Uani 1 1 d . U . . .
H5 H 0.828653 0.839904 0.600665 0.210 Uiso 1 1 calc R U . . .
C6 C 0.7315(2) 0.5694(3) 0.3097(2) 0.0773(18) Uani 1 1 d . . . . .
C7 C 0.7303(2) 0.5172(3) 0.2901(2) 0.0845(18) Uani 1 1 d . . . . .
C8 C 0.7472(3) 0.4822(3) 0.3091(2) 0.0886(19) Uani 1 1 d . . . . .
H8 H 0.764881 0.485571 0.342280 0.106 Uiso 1 1 calc R U . . .
C9 C 0.7346(4) 0.4397(4) 0.2722(3) 0.122(3) Uani 1 1 d . . . . .
H9 H 0.741793 0.408534 0.275605 0.146 Uiso 1 1 calc R U . . .
C10 C 0.7109(4) 0.4500(4) 0.2315(4) 0.134(3) Uani 1 1 d . . . . .
H10 H 0.698618 0.427318 0.200393 0.161 Uiso 1 1 calc R U . . .
C11 C 0.8036(3) 0.5807(3) 0.4581(2) 0.094(2) Uani 1 1 d . U . . .
H11 H 0.776324 0.552310 0.434979 0.113 Uiso 1 1 calc R U . . .
C12 C 0.8321(3) 0.5645(3) 0.4932(3) 0.099(2) Uani 1 1 d . U . . .
H12 H 0.825190 0.526074 0.492868 0.119 Uiso 1 1 calc R U . . .
C13 C 0.8702(2) 0.6032(2) 0.52856(18) 0.0564(12) Uani 1 1 d . . . . .
C14 C 0.8782(2) 0.6568(2) 0.5255(2) 0.0759(16) Uani 1 1 d . . . . .
H14 H 0.904179 0.685671 0.549010 0.091 Uiso 1 1 calc R U . . .
C15 C 0.8493(2) 0.6703(2) 0.4888(2) 0.0747(16) Uani 1 1 d . . . . .
H15 H 0.856313 0.708785 0.487703 0.090 Uiso 1 1 calc R U . . .
C16 C 0.8994(2) 0.5873(2) 0.5682(2) 0.0615(12) Uani 1 1 d . . . . .
H16 H 0.931400 0.617619 0.585967 0.074 Uiso 1 1 calc R U . . .
C17 C 0.8848(3) 0.5351(2) 0.5808(2) 0.0771(16) Uani 1 1 d . . . . .
H17 H 0.851879 0.505242 0.563579 0.092 Uiso 1 1 calc R U . . .
C18 C 0.9140(2) 0.5170(2) 0.6192(2) 0.0740(15) Uani 1 1 d . . . . .
C19 C 0.8910(3) 0.4597(3) 0.6299(3) 0.098(2) Uani 1 1 d . . . . .
H19 H 0.855856 0.432494 0.613570 0.117 Uiso 1 1 calc R U . . .
C20 C 0.9180(3) 0.4406(3) 0.6642(3) 0.094(2) Uani 1 1 d . . . . .
H20 H 0.900216 0.400556 0.671469 0.113 Uiso 1 1 calc R U . . .
C21 C 0.9902(2) 0.5321(2) 0.6770(2) 0.0708(15) Uani 1 1 d . . . . .
H21 H 1.025896 0.558562 0.692921 0.085 Uiso 1 1 calc R U . . .
C22 C 0.9646(3) 0.5541(2) 0.6443(2) 0.0745(15) Uani 1 1 d . . . . .
H22 H 0.981921 0.594571 0.639184 0.089 Uiso 1 1 calc R U . . .
C23 C 0.6529(2) 0.5547(3) 0.4317(3) 0.090(2) Uani 1 1 d . . . . .
H23 H 0.663529 0.536349 0.405568 0.108 Uiso 1 1 calc R U . . .
C24 C 0.5976(2) 0.5243(2) 0.4524(2) 0.0838(18) Uani 1 1 d . . . . .
H24 H 0.571561 0.486245 0.440680 0.101 Uiso 1 1 calc R U . . .
C25 C 0.58090(18) 0.5501(2) 0.49020(18) 0.0557(11) Uani 1 1 d . . . . .
C26 C 0.62298(18) 0.6025(2) 0.50796(18) 0.0555(12) Uani 1 1 d . . . . .
H26 H 0.614985 0.620272 0.536485 0.067 Uiso 1 1 calc R U . . .
C28 C 0.6769(2) 0.6300(2) 0.4852(2) 0.0601(12) Uani 1 1 d . . . . .
H28 H 0.704771 0.666815 0.498056 0.072 Uiso 1 1 calc R U . . .
C29 C 0.52253(18) 0.5226(2) 0.5106(2) 0.0566(12) Uani 1 1 d . . . . .
H29 H 0.520(3) 0.539(3) 0.543(2) 0.11(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.092(4) . ?
Ni1 N2 2.109(4) 9_664 ?
Ni1 N3 2.112(4) . ?
Ni1 O1 2.045(4) . ?
Ni1 O1W 2.083(4) . ?
Ni1 O4 2.067(4) . ?
N1 C11 1.302(6) . ?
N1 C15 1.313(6) . ?
N2 C20 1.340(7) . ?
N2 C21 1.325(6) . ?
N3 C23 1.310(7) . ?
N3 C28 1.328(6) . ?
O1 C1 1.237(7) . ?
O1W H1WA 0.8985 . ?
O1W H1WB 0.8999 . ?
O2 C1 1.247(8) . ?
O3 C2 1.409(10) . ?
O3 C5 1.410(12) . ?
O4 C6 1.280(6) . ?
O5 C6 1.259(6) . ?
O6 C7 1.410(7) . ?
O6 C10 1.338(10) . ?
C1 C2 1.403(11) . ?
C2 C3 1.429(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.332(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.469(9) . ?
C7 C8 1.319(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.315(10) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.378(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(8) . ?
C13 C14 1.344(7) . ?
C13 C16 1.464(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.290(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.478(7) . ?
C18 C19 1.366(8) . ?
C18 C22 1.374(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.384(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.389(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(7) . ?
C25 C26 1.365(6) . ?
C25 C29 1.451(6) . ?
C26 H26 0.9500 . ?
C26 C28 1.379(6) . ?
C28 H28 0.9500 . ?
C29 C29 1.324(9) 10_666 ?
C29 H29 0.94(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 90.66(15) . 9_664 ?
N1 Ni1 N3 89.68(14) . . ?
N2 Ni1 N3 177.91(19) 9_664 . ?
O1 Ni1 N1 89.74(16) . . ?
O1 Ni1 N2 92.26(16) . 9_664 ?
O1 Ni1 N3 89.80(15) . . ?
O1 Ni1 O1W 90.5(2) . . ?
O1 Ni1 O4 178.81(13) . . ?
O1W Ni1 N1 175.03(14) . . ?
O1W Ni1 N2 94.29(16) . 9_664 ?
O1W Ni1 N3 85.35(15) . . ?
O4 Ni1 N1 90.03(14) . . ?
O4 Ni1 N2 86.57(16) . 9_664 ?
O4 Ni1 N3 91.37(15) . . ?
O4 Ni1 O1W 89.80(19) . . ?
C11 N1 Ni1 120.8(4) . . ?
C11 N1 C15 116.4(4) . . ?
C15 N1 Ni1 122.7(3) . . ?
C20 N2 Ni1 122.1(3) . 5_655 ?
C21 N2 Ni1 121.7(3) . 5_655 ?
C21 N2 C20 116.2(4) . . ?
C23 N3 Ni1 119.7(4) . . ?
C23 N3 C28 116.6(4) . . ?
C28 N3 Ni1 123.2(3) . . ?
C1 O1 Ni1 136.5(5) . . ?
Ni1 O1W H1WA 111.1 . . ?
Ni1 O1W H1WB 111.2 . . ?
H1WA O1W H1WB 102.9 . . ?
C2 O3 C5 110.6(9) . . ?
C6 O4 Ni1 129.7(4) . . ?
C10 O6 C7 105.8(6) . . ?
O1 C1 O2 125.4(8) . . ?
O1 C1 C2 119.4(7) . . ?
O2 C1 C2 115.1(7) . . ?
O3 C2 C3 104.4(9) . . ?
C1 C2 O3 118.8(7) . . ?
C1 C2 C3 136.7(10) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 C2 107.2(10) . . ?
C4 C3 H3 126.4 . . ?
C3 C4 H4 124.4 . . ?
C5 C4 C3 111.2(12) . . ?
C5 C4 H4 124.4 . . ?
O3 C5 H5 126.8 . . ?
C4 C5 O3 106.5(12) . . ?
C4 C5 H5 126.8 . . ?
O4 C6 C7 113.7(5) . . ?
O5 C6 O4 123.8(7) . . ?
O5 C6 C7 122.4(6) . . ?
O6 C7 C6 117.6(6) . . ?
C8 C7 O6 108.0(7) . . ?
C8 C7 C6 134.4(6) . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C9 107.9(6) . . ?
C9 C8 H8 126.1 . . ?
C8 C9 H9 126.0 . . ?
C10 C9 C8 108.0(8) . . ?
C10 C9 H9 126.0 . . ?
O6 C10 H10 124.8 . . ?
C9 C10 O6 110.4(8) . . ?
C9 C10 H10 124.8 . . ?
N1 C11 H11 118.5 . . ?
N1 C11 C12 123.1(6) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C16 122.6(5) . . ?
C14 C13 C12 115.6(5) . . ?
C14 C13 C16 121.9(5) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
N1 C15 C14 123.4(5) . . ?
N1 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C13 C16 H16 117.7 . . ?
C17 C16 C13 124.7(5) . . ?
C17 C16 H16 117.7 . . ?
C16 C17 H17 116.7 . . ?
C16 C17 C18 126.6(5) . . ?
C18 C17 H17 116.7 . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 C22 116.7(5) . . ?
C22 C18 C17 124.3(5) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
N2 C20 C19 122.5(5) . . ?
N2 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
N2 C21 H21 117.9 . . ?
N2 C21 C22 124.2(5) . . ?
C22 C21 H21 117.9 . . ?
C18 C22 C21 119.4(5) . . ?
C18 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
N3 C23 H23 118.0 . . ?
N3 C23 C24 124.0(5) . . ?
C24 C23 H23 118.0 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C29 122.1(4) . . ?
C26 C25 C24 115.9(4) . . ?
C26 C25 C29 122.0(4) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C28 121.1(5) . . ?
C28 C26 H26 119.5 . . ?
N3 C28 C26 122.7(5) . . ?
N3 C28 H28 118.7 . . ?
C26 C28 H28 118.7 . . ?
C25 C29 H29 112(4) . . ?
C29 C29 C25 125.3(6) 10_666 . ?
C29 C29 H29 123(4) 10_666 . ?

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
Ni1 N1 C11 C12 -179.7(6) . . . . ?
Ni1 N1 C15 C14 178.3(4) . . . . ?
Ni1 N2 C20 C19 -174.5(6) 5_655 . . . ?
Ni1 N2 C21 C22 176.4(4) 5_655 . . . ?
Ni1 N3 C23 C24 -167.6(5) . . . . ?
Ni1 N3 C28 C26 167.8(4) . . . . ?
Ni1 O1 C1 O2 1.8(9) . . . . ?
Ni1 O1 C1 C2 178.8(4) . . . . ?
Ni1 O4 C6 O5 -5.1(7) . . . . ?
Ni1 O4 C6 C7 172.3(3) . . . . ?
N1 C11 C12 C13 2.4(11) . . . . ?
N2 C21 C22 C18 -2.1(10) . . . . ?
N3 C23 C24 C25 0.4(11) . . . . ?
O1 C1 C2 O3 -10.7(9) . . . . ?
O1 C1 C2 C3 167.6(7) . . . . ?
O2 C1 C2 O3 166.7(6) . . . . ?
O2 C1 C2 C3 -15.1(12) . . . . ?
O3 C2 C3 C4 -1.1(9) . . . . ?
O4 C6 C7 O6 173.6(5) . . . . ?
O4 C6 C7 C8 -6.5(10) . . . . ?
O5 C6 C7 O6 -9.0(8) . . . . ?
O5 C6 C7 C8 171.0(7) . . . . ?
O6 C7 C8 C9 0.0(8) . . . . ?
C1 C2 C3 C4 -179.5(8) . . . . ?
C2 O3 C5 C4 -3.6(12) . . . . ?
C2 C3 C4 C5 -1.2(13) . . . . ?
C3 C4 C5 O3 2.9(14) . . . . ?
C5 O3 C2 C1 -178.4(7) . . . . ?
C5 O3 C2 C3 2.8(9) . . . . ?
C6 C7 C8 C9 180.0(7) . . . . ?
C7 O6 C10 C9 0.8(10) . . . . ?
C7 C8 C9 C10 0.6(10) . . . . ?
C8 C9 C10 O6 -0.9(11) . . . . ?
C10 O6 C7 C6 179.5(6) . . . . ?
C10 O6 C7 C8 -0.5(8) . . . . ?
C11 N1 C15 C14 0.5(8) . . . . ?
C11 C12 C13 C14 -1.3(10) . . . . ?
C11 C12 C13 C16 177.0(6) . . . . ?
C12 C13 C14 C15 0.0(8) . . . . ?
C12 C13 C16 C17 -14.0(9) . . . . ?
C13 C14 C15 N1 0.5(9) . . . . ?
C13 C16 C17 C18 177.9(5) . . . . ?
C14 C13 C16 C17 164.2(6) . . . . ?
C15 N1 C11 C12 -1.9(10) . . . . ?
C16 C13 C14 C15 -178.4(5) . . . . ?
C16 C17 C18 C19 176.6(7) . . . . ?
C16 C17 C18 C22 -5.6(10) . . . . ?
C17 C18 C19 C20 177.6(6) . . . . ?
C17 C18 C22 C21 -175.8(6) . . . . ?
C18 C19 C20 N2 -1.7(12) . . . . ?
C19 C18 C22 C21 2.1(9) . . . . ?
C20 N2 C21 C22 0.1(9) . . . . ?
C21 N2 C20 C19 1.8(10) . . . . ?
C22 C18 C19 C20 -0.3(11) . . . . ?
C23 N3 C28 C26 -4.2(8) . . . . ?
C23 C24 C25 C26 -6.0(9) . . . . ?
C23 C24 C25 C29 175.3(6) . . . . ?
C24 C25 C26 C28 6.5(7) . . . . ?
C24 C25 C29 C29 -13.8(10) . . . 10_666 ?
C25 C26 C28 N3 -1.5(8) . . . . ?
C26 C25 C29 C29 167.5(7) . . . 10_666 ?
C28 N3 C23 C24 4.7(9) . . . . ?
C29 C25 C26 C28 -174.7(5) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 8 1 ' '
2 -0.107 -0.053 0.377 5078 1125 ' '
3 0.333 0.667 0.667 7 1 ' '
4 0.667 0.333 0.333 7 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties,TGA'
####################################################################### 
# 
# 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_1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2265696'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C68 H52 N8 Ni2 O12, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C70 H55 N9 Ni2 O12'
_chemical_formula_weight         1331.657
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,-z+1/2
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 -x-1/2,y,z-1/2
7 x,-y-1/2,z-1/2
8 x-1/2,y-1/2,-z

_symmetry_Int_Tables_number      56
_cell_length_a                   10.4988(3)
_cell_length_b                   16.7826(4)
_cell_length_c                   18.4931(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3258.43(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9060
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.29
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.3182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.8347.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       prism
_exptl_crystal_F_000             1382.115
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.9783
_diffrn_reflns_Laue_measured_fraction_max 0.9800
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44439
_diffrn_reflns_point_group_measured_fraction_full 0.9783
_diffrn_reflns_point_group_measured_fraction_max 0.9800
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9783
_diffrn_measured_fraction_theta_max 0.9800
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2374
_reflns_number_total             3140
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.5746
_refine_diff_density_min         -0.4107
_refine_diff_density_rms         0.0818
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             9.2465
_refine_ls_goodness_of_fit_ref   1.0700
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.0509
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0768P)²+4.2314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1651
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C19, N3}
3. Restrained distances
 O2-C13 \\sim O2A-C13
 with sigma of 0.02
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C14-O3 \\sim C14A-O3A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 O3-C15 \\sim O3A-C15A
 with sigma of 0.04
 O3-C17 \\sim O3A-C17A
 with sigma of 0.02
 C17-C16 \\sim C17A-C16A
 with sigma of 0.02
 O3-C16 \\sim O3A-C16A
 with sigma of 0.04
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C17-C15 \\sim C17A-C15A
 with sigma of 0.04
 C13-O3 \\sim C13-O3A
 with sigma of 0.04
 C13-C15 \\sim C13-C15A
 with sigma of 0.04
 C14-C17 \\sim C14A-C17A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C16A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2A) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3A) = Uanis(O3)
Uanis(C16) = Uanis(C16A)
Uanis(C15A) = Uanis(C15)
Uanis(C17A) = Uanis(C17)
Uanis(O2) = Uanis(O2A)
Uanis(C19) = Uanis(N3)
5. Others
 Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(O3A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=Sof(O2A)=1-FVAR(1)
 Sof(O2)=Sof(C14)=Sof(O3)=Sof(C17)=Sof(H17)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16)=FVAR(1)
 Fixed Sof: C18(0.25) N3(0.25) C19(0.25) H19a(0.25) H19b(0.25) H19c(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C1(H1), C2(H2), C12(H12), C5(H5), C11(H11), C7(H7), C8(H8), C4(H4),
 C10(H10), C17(H17), C15(H15), C16(H16), C15A(H15A), C16A(H16A), C17A(H17A)
6.b Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ni1 Ni 0.25 0.25 0.75110(2) 0.0334(2) Uani 1.000000 2 S T P .
O1 O 0.4087(3) 0.17769(16) 0.74096(13) 0.0525(6) Uani 1.000000 1 . . . .
N1 N 0.1690(3) 0.17819(16) 0.66943(14) 0.0439(7) Uani 1.000000 1 . . . .
N2 N 0.3392(3) 0.32078(17) 0.82897(14) 0.0455(7) Uani 1.000000 1 . . . .
C6 C 0.1788(4) 0.0987(2) 0.67161(19) 0.0517(9) Uani 1.000000 1 . . . .
H6 H 0.2231(4) 0.0748(2) 0.71078(19) 0.0621(11) Uiso 1.000000 1 R . . .
C1 C 0.1099(4) 0.2094(2) 0.61238(19) 0.0561(10) Uani 1.000000 1 . . . .
H1 H 0.1024(4) 0.2657(2) 0.61003(19) 0.0674(12) Uiso 1.000000 1 R . . .
C2 C 0.0588(4) 0.1656(3) 0.5567(2) 0.0638(11) Uani 1.000000 1 . . . .
H2 H 0.0197(4) 0.1914(3) 0.5167(2) 0.0766(13) Uiso 1.000000 1 R . . .
O2 O 0.5165(18) 0.1388(8) 0.8407(7) 0.098(3) Uani 0.617(12) 1 D U . 1
C12 C 0.2779(4) 0.3514(3) 0.8855(2) 0.0669(12) Uani 1.000000 1 . . . .
H12 H 0.1908(4) 0.3381(3) 0.8922(2) 0.0803(14) Uiso 1.000000 1 R . . .
C5 C 0.1264(4) 0.0499(2) 0.6186(2) 0.0600(10) Uani 1.000000 1 . . . .
H5 H 0.1322(4) -0.0064(2) 0.6226(2) 0.0720(12) Uiso 1.000000 1 R . . .
C3 C 0.0651(4) 0.0849(3) 0.5595(2) 0.0588(10) Uani 1.000000 1 . . . .
C13 C 0.5019(4) 0.1513(3) 0.7737(2) 0.0606(10) Uani 1.000000 1 D . . .
C11 C 0.3346(5) 0.4010(3) 0.9340(3) 0.0868(16) Uani 1.000000 1 . . . .
H11 H 0.2864(5) 0.4216(3) 0.9732(3) 0.1042(19) Uiso 1.000000 1 R . . .
C14 C 0.6066(15) 0.1189(16) 0.7284(9) 0.063(5) Uani 0.617(12) 1 D U . 1
C7 C 0.4630(4) 0.3389(3) 0.8225(2) 0.0619(11) Uani 1.000000 1 . . . .
H7 H 0.5098(4) 0.3160(3) 0.7837(2) 0.0743(13) Uiso 1.000000 1 R . . .
C8 C 0.5254(4) 0.3891(3) 0.8696(3) 0.0746(13) Uani 1.000000 1 . . . .
H8 H 0.6129(4) 0.4011(3) 0.8624(3) 0.0895(16) Uiso 1.000000 1 R . . .
C9 C 0.4609(4) 0.4218(3) 0.9271(3) 0.0768(14) Uani 1.000000 1 . . . .
C4 C 0.0073(5) 0.0380(3) 0.4997(2) 0.0684(12) Uani 1.000000 1 . . . .
H4 H -0.0209(5) 0.0662(3) 0.4581(2) 0.0820(15) Uiso 1.000000 1 R . . .
O3 O 0.7091(9) 0.0802(7) 0.7552(5) 0.101(2) Uani 0.617(12) 1 D U . 1
C10 C 0.5274(5) 0.4774(4) 0.9755(3) 0.0886(16) Uani 1.000000 1 . . . .
H10 H 0.6173(5) 0.4811(4) 0.9710(3) 0.106(2) Uiso 1.000000 1 R . . .
C17 C 0.7893(12) 0.0633(7) 0.7012(8) 0.091(3) Uani 0.617(12) 1 D U . 1
H17 H 0.8744(12) 0.0451(7) 0.7071(8) 0.109(4) Uiso 0.617(12) 1 R . . 1
C15 C 0.6119(11) 0.1088(8) 0.6583(6) 0.098(3) Uani 0.617(12) 1 D U . 1
H15 H 0.5470(11) 0.1212(8) 0.6244(6) 0.118(3) Uiso 0.617(12) 1 R . . 1
C16 C 0.7359(12) 0.0750(9) 0.6423(7) 0.112(3) Uani 0.617(12) 1 D U . 1
H16 H 0.7697(12) 0.0640(9) 0.5957(7) 0.135(4) Uiso 0.617(12) 1 R . . 1
C18 C 0.75 0.25 0.9562(11) 0.107(5) Uani 0.500000 2 S TU P .
N3 N 0.7010(11) 0.1699(8) 0.9446(6) 0.109(3) Uani 0.250000 1 . . . 4
C15A C 0.6367(16) 0.1512(13) 0.6576(9) 0.098(3) Uani 0.383(12) 1 D U . 2
H15A H 0.5850(16) 0.1820(13) 0.6260(9) 0.118(3) Uiso 0.383(12) 1 R . . 2
C14A C 0.611(2) 0.132(3) 0.7257(14) 0.061(8) Uani 0.383(12) 1 D U . 2
O3A O 0.7253(15) 0.1139(11) 0.7600(9) 0.101(2) Uani 0.383(12) 1 D U . 2
C16A C 0.7597(18) 0.1162(14) 0.6411(11) 0.112(3) Uani 0.383(12) 1 D U . 2
H16A H 0.8012(18) 0.1131(14) 0.5955(11) 0.135(4) Uiso 0.383(12) 1 R . . 2
C17A C 0.798(2) 0.0911(14) 0.7005(12) 0.091(3) Uani 0.383(12) 1 D U . 2
H17A H 0.872(2) 0.0587(14) 0.7050(12) 0.109(4) Uiso 0.383(12) 1 R . . 2
O2A O 0.518(3) 0.1672(16) 0.8403(13) 0.098(3) Uani 0.383(12) 1 D U . 2
C19 C 0.7010(11) 0.1699(8) 0.9446(6) 0.109(3) Uani 0.250000 1 . . . 3
H19a H 0.641(14) 0.170(2) 0.904(7) 0.163(5) Uiso 0.250000 1 GR . . 3
H19b H 0.772(2) 0.134(2) 0.934(10) 0.163(5) Uiso 0.250000 1 GR . . 3
H19c H 0.657(16) 0.152(5) 0.988(4) 0.163(5) Uiso 0.250000 1 GR . . 3


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
Ni1 O1 2.070(3) . ?
Ni1 O1 2.070(3) 4 ?
Ni1 N1 2.111(3) 4 ?
Ni1 N1 2.111(3) . ?
Ni1 N2 2.089(3) 4 ?
Ni1 N2 2.089(3) . ?
O1 C13 1.233(5) . ?
N1 C6 1.338(4) . ?
N1 C1 1.332(5) . ?
N2 C12 1.330(5) . ?
N2 C7 1.340(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.356(6) . ?
O2 C13 1.266(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.361(6) . ?
C5 H5 0.9500 . ?
C5 C3 1.398(6) . ?
C3 C4 1.488(5) . ?
C13 C14 1.487(15) . ?
C13 C14A 1.48(2) . ?
C13 O2A 1.27(2) . ?
C11 H11 0.9500 . ?
C11 C9 1.376(6) . ?
C14 O3 1.351(17) . ?
C14 C15 1.307(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(6) . ?
C9 C10 1.470(6) . ?
C4 C4 1.283(10) 5_556 ?
C4 H4 0.9500 . ?
O3 C17 1.337(14) . ?
C10 C10 1.314(10) 5_667 ?
C10 H10 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.242(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.450(14) . ?
C16 H16 0.9500 . ?
C18 N3 1.456(14) 4_655 ?
C18 N3 1.456(14) . ?
C18 C19 1.456(14) 4_655 ?
C18 C19 1.456(14) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.33(3) . ?
C15A C16A 1.45(2) . ?
C14A O3A 1.39(3) . ?
O3A C17A 1.40(2) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.24(2) . ?
C17A H17A 0.9500 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?

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 Ni1 O1 169.61(13) 4 . ?
N1 Ni1 O1 85.68(11) 4 4 ?
N1 Ni1 O1 85.68(11) . . ?
N1 Ni1 O1 86.89(11) 4 . ?
N1 Ni1 O1 86.89(11) . 4 ?
N1 Ni1 N1 88.63(14) . 4 ?
N2 Ni1 O1 95.16(11) 4 . ?
N2 Ni1 O1 92.00(11) 4 4 ?
N2 Ni1 O1 95.16(11) . 4 ?
N2 Ni1 O1 92.00(11) . . ?
N2 Ni1 N1 89.32(11) 4 . ?
N2 Ni1 N1 176.98(11) . . ?
N2 Ni1 N1 89.32(11) . 4 ?
N2 Ni1 N1 176.98(11) 4 4 ?
N2 Ni1 N2 92.82(14) 4 . ?
C13 O1 Ni1 143.6(3) . . ?
C6 N1 Ni1 121.1(2) . 4 ?
C1 N1 Ni1 122.0(2) . 4 ?
C1 N1 C6 116.8(3) . . ?
C12 N2 Ni1 123.0(2) . . ?
C7 N2 Ni1 120.1(2) . . ?
C7 N2 C12 116.8(3) . . ?
H6 C6 N1 118.8(2) . . ?
C5 C6 N1 122.4(4) . . ?
C5 C6 H6 118.8(2) . . ?
H1 C1 N1 117.79(19) . . ?
C2 C1 N1 124.4(4) . . ?
C2 C1 H1 117.8(3) . . ?
H2 C2 C1 120.5(3) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5(2) . . ?
H12 C12 N2 118.6(2) . . ?
C11 C12 N2 122.9(4) . . ?
C11 C12 H12 118.6(3) . . ?
H5 C5 C6 120.5(2) . . ?
C3 C5 C6 119.0(4) . . ?
C3 C5 H5 120.5(2) . . ?
C5 C3 C2 118.2(3) . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 C5 123.2(4) . . ?
O2 C13 O1 129.6(9) . . ?
C14 C13 O1 116.1(7) . . ?
C14 C13 O2 113.7(11) . . ?
C14A C13 O1 113.3(11) . . ?
C14A C13 O2 117.1(13) . . ?
C14A C13 C14 9(3) . . ?
O2A C13 O1 120.6(13) . . ?
O2A C13 O2 21.7(16) . . ?
O2A C13 C14 121.6(16) . . ?
O2A C13 C14A 121.5(19) . . ?
H11 C11 C12 119.5(3) . . ?
C9 C11 C12 121.0(4) . . ?
C9 C11 H11 119.5(2) . . ?
O3 C14 C13 123.9(13) . . ?
C15 C14 C13 129.7(13) . . ?
C15 C14 O3 105.6(13) . . ?
H7 C7 N2 118.5(2) . . ?
C8 C7 N2 122.9(4) . . ?
C8 C7 H7 118.5(3) . . ?
H8 C8 C7 120.1(3) . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.1(2) . . ?
C8 C9 C11 116.5(4) . . ?
C10 C9 C11 124.2(4) . . ?
C10 C9 C8 119.3(4) . . ?
C4 C4 C3 124.6(6) 5_556 . ?
H4 C4 C3 117.7(3) . . ?
C17 O3 C14 109.2(11) . . ?
C10 C10 C9 125.3(6) 5_667 . ?
H10 C10 C9 117.3(3) . . ?
H17 C17 O3 125.1(7) . . ?
C16 C17 O3 109.7(12) . . ?
C16 C17 H17 125.1(8) . . ?
H15 C15 C14 126.5(8) . . ?
C16 C15 C14 106.9(11) . . ?
C16 C15 H15 126.5(7) . . ?
C15 C16 C17 106.7(11) . . ?
H16 C16 C17 126.6(8) . . ?
H16 C16 C15 126.6(7) . . ?
N3 C18 N3 163.1(19) . 4_655 ?
C19 C18 N3 163.1(19) . 4_655 ?
C19 C18 N3 163.1(19) 4_655 . ?
C19 C18 N3 0.0 4_655 4_655 ?
C19 C18 N3 0.0 . . ?
C19 C18 C19 163.1(19) . 4_655 ?
C14A C15A H15A 126.9(13) . . ?
C16A C15A H15A 126.9(10) . . ?
C16A C15A C14A 106.3(17) . . ?
C15A C14A C13 132(2) . . ?
O3A C14A C13 116.1(19) . . ?
O3A C14A C15A 107.9(19) . . ?
C17A O3A C14A 100.1(17) . . ?
H16A C16A C15A 128.0(10) . . ?
C17A C16A C15A 104.0(18) . . ?
C17A C16A H16A 128.0(13) . . ?
C16A C17A O3A 115.0(19) . . ?
H17A C17A O3A 122.5(11) . . ?
H17A C17A C16A 122.5(13) . . ?
H19a C19 C18 109.5 . 4_655 ?
H19b C19 C18 109.5 . 4_655 ?
H19b C19 H19a 109.5 . . ?
H19c C19 C18 109.5 . 4_655 ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 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
Ni1 O1 C13 O2 27.5(10) . . . . ?
Ni1 O1 C13 O2 27.5(10) 4 . . . ?
Ni1 O1 C13 C14 -161.9(12) 4 . . . ?
Ni1 O1 C13 C14 -161.9(12) . . . . ?
Ni1 O1 C13 C14A -152.9(19) . . . . ?
Ni1 O1 C13 C14A -152.9(19) 4 . . . ?
Ni1 O1 C13 O2A 3.3(16) 4 . . . ?
Ni1 O1 C13 O2A 3.3(16) . . . . ?
Ni1 N1 C6 C5 180.0(3) 4 . . . ?
Ni1 N1 C6 C5 180.0(3) . . . . ?
Ni1 N1 C1 C2 178.0(3) . . . . ?
Ni1 N1 C1 C2 178.0(3) 4 . . . ?
Ni1 N2 C12 C11 -176.3(4) 4 . . . ?
Ni1 N2 C12 C11 -176.3(4) . . . . ?
Ni1 N2 C7 C8 176.0(4) 4 . . . ?
Ni1 N2 C7 C8 176.0(4) . . . . ?
O1 C13 C14 O3 -172.7(13) . . . . ?
O1 C13 C14 C15 -5.3(9) . . . . ?
O1 C13 C14A C15A 15.6(14) . . . . ?
O1 C13 C14A O3A 170(2) . . . . ?
N1 C6 C5 C3 2.3(4) . . . . ?
N1 C1 C2 C3 1.7(5) . . . . ?
N2 C12 C11 C9 -0.5(6) . . . . ?
N2 C7 C8 C9 1.3(6) . . . . ?
C6 C5 C3 C2 -0.3(5) . . . . ?
C6 C5 C3 C4 179.3(4) . . . . ?
C1 C2 C3 C5 -1.5(5) . . . . ?
C1 C2 C3 C4 178.8(4) . . . . ?
C2 C3 C4 C4 -170.9(6) . . . 5_556 ?
O2 C13 C14 O3 -0.6(12) . . . . ?
O2 C13 C14 C15 166.8(15) . . . . ?
O2 C13 C14A C15A -165(2) . . . . ?
O2 C13 C14A O3A -10.4(14) . . . . ?
C12 C11 C9 C8 -0.8(7) . . . . ?
C12 C11 C9 C10 177.5(6) . . . . ?
C5 C3 C4 C4 9.5(5) . . . 5_556 ?
C3 C4 C4 C3 180.0(6) . . 5_556 5_556 ?
C13 C14 O3 C17 -175.9(18) . . . . ?
C13 C14 C15 C16 -180(2) . . . . ?
C13 C14A C15A C16A 178(4) . . . . ?
C13 C14A O3A C17A 174(3) . . . . ?
C11 C9 C8 C7 0.4(7) . . . . ?
C11 C9 C10 C10 -10.1(8) . . . 5_667 ?
C14 O3 C17 C16 -12.0(15) . . . . ?
C14 C15 C16 C17 4.0(17) . . . . ?
C7 C8 C9 C10 -177.9(5) . . . . ?
C8 C9 C10 C10 168.1(8) . . . 5_667 ?
C9 C10 C10 C9 -180.0(8) . . 5_667 5_667 ?
O3 C17 C16 C15 4.8(11) . . . . ?
C15A C14A O3A C17A -26(3) . . . . ?
C15A C16A C17A O3A -9(2) . . . . ?
C14A O3A C17A C16A 21(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
O2 C13 1 1
C13 C14 1 2
C13 O3 1 11
C13 C15 1 12
C13 C15A 1 12
C13 C14A 1 2
C13 O3A 1 11
C14 O3 1 3
C14 C17 1 13
C14 C15 1 4
C14 C16 1 14
O3 C17 1 6
O3 C15 1 5
O3 C16 1 8
C17 C15 1 10
C17 C16 1 7
C15 C16 1 9
C15A C16A 1 9
C14A C15A 1 4
C14A O3A 1 3
C14A C16A 1 14
C14A C17A 1 13
O3A C15A 1 5
O3A C16A 1 8
O3A C17A 1 6
C17A C15A 1 10
C17A C16A 1 7
O2A C13 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.2685 0.0027 0.0027
2 0.0200 1.4859 0.0010 0.0010
3 0.0200 1.3712 0.0200 0.0200
4 0.0200 1.3188 0.0117 0.0117
5 0.0400 2.1589 0.0420 0.0420
6 0.0200 1.3659 0.0293 0.0293
7 0.0200 1.2431 0.0015 0.0015
8 0.0400 2.1686 0.0596 0.0596
9 0.0200 1.4507 0.0007 0.0007
10 0.0400 2.1462 0.0173 0.0173
11 0.0400 2.4732 0.0320 0.0320
12 0.0400 2.5513 0.0214 0.0214
13 0.0400 2.1634 0.0275 0.0275
14 0.0400 2.2222 0.0050 0.0050

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O2 0.0200
C14 0.0100
O3 0.0100
C17 0.0100
C15 0.0010
C16 0.0010
C18 0.0100
C15A 0.0010
C14A 0.0100
O3A 0.0100
C16A 0.0010
C17A 0.0100
O2A 0.0200

_exptl_crystal_preparation       'Magnetic properties,TGA'
