# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_l11nhnin3
_database_code_depnum_ccdc_archive 'CCDC 2046942'
loop_
_audit_author_name
_audit_author_address
'Munirathnam Manda'
;IISER Kolkata
India
;
_audit_update_record             
;
2021-02-14 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-02-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H72 N14 Ni5 O12, 2(C2 H3 N)'
_chemical_formula_sum            'C68 H78 N16 Ni5 O12'
_chemical_formula_weight         1605.01
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.3768(7)
_cell_length_b                   11.2447(3)
_cell_length_c                   30.5394(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.300(4)
_cell_angle_gamma                90
_cell_volume                     7080.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11002
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4100
_cell_measurement_theta_min      2.0720
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull greenish green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.04
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            21158
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.648
_diffrn_reflns_theta_min         1.939
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00 103.00   1.00   80.00    --   26.72  57.00 -30.00  114
  2  ω    -49.00  65.00   1.00   80.00    --   26.72 -57.00  90.00  114
  3  ω   -119.00 -86.00   1.00   80.00    --  -23.50 178.00-150.00   33
  4  ω    -57.00 114.00   1.00   80.00    --   26.72  19.00-150.00  171
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_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                6339
_reflns_number_total             7442
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+8.8047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C21(H21A,H21B), C9(H9A,H9B), C23(H23A,H23B),
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C28(H28), C11(H11), C2(H2A), C5(H5), C12(H12), C17(H17), C13(H13),
 C14(H14), C25(H25), C19(H19), C27(H27), C3(H3), C4(H4), C26(H26), C18(H18)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_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
Ni2 Ni 0.71498(2) 0.72024(3) 0.59122(2) 0.01253(8) Uani 1 1 d . . . . .
Ni1 Ni 0.750000 0.72995(4) 0.500000 0.01349(10) Uani 1 2 d S T P . .
Ni3 Ni 0.82116(2) 0.59582(3) 0.67297(2) 0.01430(8) Uani 1 1 d . . . . .
O4 O 0.72608(7) 0.59643(13) 0.64260(5) 0.0142(3) Uani 1 1 d . . . . .
O3 O 0.81757(7) 0.69088(14) 0.61298(5) 0.0145(3) Uani 1 1 d . . . . .
O1 O 0.72154(8) 0.83789(14) 0.54285(5) 0.0160(3) Uani 1 1 d . . . . .
O2 O 0.84064(8) 0.72419(14) 0.54665(5) 0.0164(3) Uani 1 1 d . . . . .
O5 O 0.82876(8) 0.76377(15) 0.70894(6) 0.0191(4) Uani 1 1 d . . . . .
O6 O 0.91401(8) 0.65582(16) 0.70888(6) 0.0212(4) Uani 1 1 d . . . . .
N3 N 0.78190(9) 0.60062(17) 0.46125(6) 0.0144(4) Uani 1 1 d . . . . .
N6 N 0.84013(9) 0.43095(18) 0.64989(7) 0.0168(4) Uani 1 1 d . . . . .
N2 N 0.72296(9) 0.85825(17) 0.63786(6) 0.0147(4) Uani 1 1 d . . . . .
H2 H 0.753330 0.829574 0.666712 0.018 Uiso 1 1 calc R U . . .
N4 N 0.81855(10) 0.52717(18) 0.48217(7) 0.0174(4) Uani 1 1 d . . . . .
N1 N 0.61399(9) 0.72643(17) 0.57731(7) 0.0155(4) Uani 1 1 d . . . . .
N7 N 0.80702(9) 0.52204(18) 0.73248(6) 0.0161(4) Uani 1 1 d . . . . .
H7 H 0.833749 0.572554 0.757436 0.019 Uiso 1 1 calc R U . . .
N5 N 0.85357(11) 0.4567(2) 0.50258(7) 0.0288(5) Uani 1 1 d . . . . .
C15 C 0.68722(11) 0.5106(2) 0.65128(8) 0.0145(5) Uani 1 1 d . . . . .
C1 C 0.69916(11) 0.9485(2) 0.54078(8) 0.0163(5) Uani 1 1 d . . . . .
C6 C 0.71292(11) 1.0182(2) 0.58054(8) 0.0174(5) Uani 1 1 d . . . . .
C16 C 0.64192(11) 0.4523(2) 0.61654(8) 0.0169(5) Uani 1 1 d . . . . .
H16 H 0.639077 0.471866 0.585818 0.020 Uiso 1 1 calc R U . . .
C10 C 0.58408(11) 0.7340(2) 0.61122(8) 0.0160(5) Uani 1 1 d . . . . .
C8 C 0.66248(12) 0.8924(2) 0.64938(8) 0.0176(5) Uani 1 1 d . . . . .
H8A H 0.636056 0.942791 0.624793 0.021 Uiso 1 1 calc R U . . .
H8B H 0.673406 0.940084 0.677627 0.021 Uiso 1 1 calc R U . . .
C24 C 0.87108(11) 0.3454(2) 0.67836(8) 0.0192(5) Uani 1 1 d . . . . .
C28 C 0.81765(11) 0.4055(2) 0.60541(8) 0.0180(5) Uani 1 1 d . . . . .
H28 H 0.795570 0.465814 0.585466 0.022 Uiso 1 1 calc R U . . .
C20 C 0.69138(11) 0.4790(2) 0.69674(8) 0.0167(5) Uani 1 1 d . . . . .
C11 C 0.51949(12) 0.7023(2) 0.60421(9) 0.0225(6) Uani 1 1 d . . . . .
H11 H 0.499478 0.707235 0.628470 0.027 Uiso 1 1 calc R U . . .
C2 C 0.66251(12) 0.9987(2) 0.50021(8) 0.0200(5) Uani 1 1 d . . . . .
H2A H 0.653527 0.953705 0.472921 0.024 Uiso 1 1 calc R U . . .
C7 C 0.75406(12) 0.9640(2) 0.62368(8) 0.0173(5) Uani 1 1 d . . . . .
H7A H 0.796547 0.940803 0.619088 0.021 Uiso 1 1 calc R U . . .
H7B H 0.761977 1.024251 0.648177 0.021 Uiso 1 1 calc R U . . .
C5 C 0.68868(12) 1.1327(2) 0.57908(9) 0.0208(5) Uani 1 1 d . . . . .
H5 H 0.697363 1.178637 0.606132 0.025 Uiso 1 1 calc R U . . .
C21 C 0.73877(11) 0.5413(2) 0.73464(8) 0.0178(5) Uani 1 1 d . . . . .
H21A H 0.729210 0.627595 0.732961 0.021 Uiso 1 1 calc R U . . .
H21B H 0.733807 0.511538 0.764044 0.021 Uiso 1 1 calc R U . . .
C12 C 0.48442(12) 0.6638(2) 0.56220(9) 0.0262(6) Uani 1 1 d . . . . .
H12 H 0.440652 0.638916 0.557423 0.031 Uiso 1 1 calc R U . . .
C17 C 0.60111(12) 0.3665(2) 0.62617(9) 0.0210(5) Uani 1 1 d . . . . .
H17 H 0.570525 0.328011 0.602060 0.025 Uiso 1 1 calc R U . . .
C29 C 0.85657(11) 0.6936(2) 0.58740(8) 0.0151(5) Uani 1 1 d . . . . .
C13 C 0.51406(12) 0.6618(2) 0.52687(9) 0.0232(6) Uani 1 1 d . . . . .
H13 H 0.490477 0.638797 0.497167 0.028 Uiso 1 1 calc R U . . .
C14 C 0.57842(12) 0.6938(2) 0.53581(8) 0.0187(5) Uani 1 1 d . . . . .
H14 H 0.598590 0.692866 0.511563 0.022 Uiso 1 1 calc R U . . .
C25 C 0.88087(13) 0.2333(2) 0.66228(9) 0.0232(6) Uani 1 1 d . . . . .
H25 H 0.903111 0.174041 0.682681 0.028 Uiso 1 1 calc R U . . .
C19 C 0.64976(12) 0.3919(2) 0.70523(8) 0.0205(5) Uani 1 1 d . . . . .
H19 H 0.652611 0.370187 0.735760 0.025 Uiso 1 1 calc R U . . .
C27 C 0.82535(13) 0.2956(2) 0.58767(9) 0.0225(6) Uani 1 1 d . . . . .
H27 H 0.808399 0.280113 0.556179 0.027 Uiso 1 1 calc R U . . .
C3 C 0.63924(13) 1.1139(2) 0.49971(9) 0.0237(6) Uani 1 1 d . . . . .
H3 H 0.614118 1.146893 0.472000 0.028 Uiso 1 1 calc R U . . .
C9 C 0.62269(12) 0.7845(2) 0.65591(8) 0.0173(5) Uani 1 1 d . . . . .
H9A H 0.652155 0.722494 0.672909 0.021 Uiso 1 1 calc R U . . .
H9B H 0.592726 0.807857 0.674204 0.021 Uiso 1 1 calc R U . . .
C23 C 0.88976(12) 0.3727(2) 0.72829(8) 0.0212(5) Uani 1 1 d . . . . .
H23A H 0.919457 0.441896 0.734281 0.025 Uiso 1 1 calc R U . . .
H23B H 0.912941 0.303793 0.745276 0.025 Uiso 1 1 calc R U . . .
C4 C 0.65198(13) 1.1814(2) 0.53881(9) 0.0249(6) Uani 1 1 d . . . . .
H4 H 0.635778 1.260226 0.538113 0.030 Uiso 1 1 calc R U . . .
C22 C 0.82956(12) 0.4003(2) 0.74475(8) 0.0204(5) Uani 1 1 d . . . . .
H22A H 0.794601 0.343350 0.730908 0.024 Uiso 1 1 calc R U . . .
H22B H 0.840074 0.390717 0.778131 0.024 Uiso 1 1 calc R U . . .
C26 C 0.85817(13) 0.2083(2) 0.61651(9) 0.0257(6) Uani 1 1 d . . . . .
H26 H 0.865046 0.132213 0.605082 0.031 Uiso 1 1 calc R U . . .
C18 C 0.60451(12) 0.3362(2) 0.67066(9) 0.0246(6) Uani 1 1 d . . . . .
H18 H 0.576133 0.277993 0.677297 0.030 Uiso 1 1 calc R U . . .
C30 C 0.92635(12) 0.6591(3) 0.60770(9) 0.0244(6) Uani 1 1 d . . . . .
H30A H 0.949021 0.724065 0.626817 0.037 Uiso 1 1 calc R U . . .
H30B H 0.947230 0.643513 0.583302 0.037 Uiso 1 1 calc R U . . .
H30C H 0.928162 0.587258 0.626161 0.037 Uiso 1 1 calc R U . . .
C31 C 0.88984(12) 0.7506(2) 0.71958(8) 0.0203(5) Uani 1 1 d . . . . .
C32 C 0.93353(14) 0.8479(3) 0.74432(10) 0.0332(7) Uani 1 1 d . . . . .
H32A H 0.971097 0.812579 0.765993 0.050 Uiso 1 1 calc R U . . .
H32B H 0.909597 0.897842 0.760654 0.050 Uiso 1 1 calc R U . . .
H32C H 0.948345 0.896688 0.722408 0.050 Uiso 1 1 calc R U . . .
C33 C 0.50435(18) 1.0281(3) 0.60966(14) 0.0509(9) Uani 1 1 d . . . . .
C34 C 0.51070(17) 1.0371(4) 0.56365(13) 0.0535(9) Uani 1 1 d . . . . .
H34A H 0.474241 1.082860 0.545088 0.080 Uiso 1 1 calc R U . . .
H34B H 0.510662 0.957213 0.550818 0.080 Uiso 1 1 calc R U . . .
H34C H 0.551496 1.077285 0.563957 0.080 Uiso 1 1 calc R U . . .
N8 N 0.5004(2) 1.0199(3) 0.64600(14) 0.0862(13) Uani 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
Ni2 O4 2.0642(15) . ?
Ni2 O3 2.1427(16) . ?
Ni2 O1 2.0153(16) . ?
Ni2 N3 2.1067(19) 2_656 ?
Ni2 N2 2.0828(19) . ?
Ni2 N1 2.088(2) . ?
Ni1 O1 1.9939(15) . ?
Ni1 O1 1.9938(15) 2_656 ?
Ni1 O2 2.0811(16) 2_656 ?
Ni1 O2 2.0812(16) . ?
Ni1 N3 2.0990(19) . ?
Ni1 N3 2.0990(19) 2_656 ?
Ni3 O4 1.9990(16) . ?
Ni3 O3 2.1051(16) . ?
Ni3 O5 2.1693(17) . ?
Ni3 O6 2.1092(17) . ?
Ni3 N6 2.061(2) . ?
Ni3 N7 2.0911(19) . ?
O4 C15 1.345(3) . ?
O3 C29 1.284(3) . ?
O1 C1 1.329(3) . ?
O2 C29 1.249(3) . ?
O5 C31 1.268(3) . ?
O6 C31 1.265(3) . ?
N3 N4 1.200(3) . ?
N6 C24 1.347(3) . ?
N6 C28 1.347(3) . ?
N2 H2 1.0000 . ?
N2 C8 1.477(3) . ?
N2 C7 1.482(3) . ?
N4 N5 1.154(3) . ?
N1 C10 1.356(3) . ?
N1 C14 1.345(3) . ?
N7 H7 1.0000 . ?
N7 C21 1.494(3) . ?
N7 C22 1.467(3) . ?
C15 C16 1.397(3) . ?
C15 C20 1.413(3) . ?
C1 C6 1.409(3) . ?
C1 C2 1.398(3) . ?
C6 C7 1.506(3) . ?
C6 C5 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C10 C11 1.387(3) . ?
C10 C9 1.508(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.525(3) . ?
C24 C25 1.388(4) . ?
C24 C23 1.503(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.376(3) . ?
C20 C21 1.496(3) . ?
C20 C19 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.386(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C4 1.385(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C29 C30 1.507(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.380(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.532(3) . ?
C4 H4 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C26 H26 0.9500 . ?
C18 H18 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.506(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.451(5) . ?
C33 N8 1.139(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
O4 Ni2 O3 75.96(6) . . ?
O4 Ni2 N3 97.31(7) . 2_656 ?
O4 Ni2 N2 90.60(7) . . ?
O4 Ni2 N1 94.73(7) . . ?
O1 Ni2 O4 169.66(6) . . ?
O1 Ni2 O3 93.72(6) . . ?
O1 Ni2 N3 80.75(7) . 2_656 ?
O1 Ni2 N2 90.18(7) . . ?
O1 Ni2 N1 95.58(7) . . ?
N3 Ni2 O3 84.39(7) 2_656 . ?
N2 Ni2 O3 90.59(7) . . ?
N2 Ni2 N3 169.30(7) . 2_656 ?
N2 Ni2 N1 90.46(7) . . ?
N1 Ni2 O3 170.64(7) . . ?
N1 Ni2 N3 96.04(7) . 2_656 ?
O1 Ni1 O1 105.00(9) 2_656 . ?
O1 Ni1 O2 94.47(6) . 2_656 ?
O1 Ni1 O2 87.70(6) . . ?
O1 Ni1 O2 94.47(6) 2_656 . ?
O1 Ni1 O2 87.71(6) 2_656 2_656 ?
O1 Ni1 N3 81.44(7) 2_656 . ?
O1 Ni1 N3 172.97(7) 2_656 2_656 ?
O1 Ni1 N3 172.97(7) . . ?
O1 Ni1 N3 81.43(7) . 2_656 ?
O2 Ni1 O2 176.43(9) 2_656 . ?
O2 Ni1 N3 88.56(7) . 2_656 ?
O2 Ni1 N3 88.97(7) . . ?
O2 Ni1 N3 88.56(7) 2_656 . ?
O2 Ni1 N3 88.97(7) 2_656 2_656 ?
N3 Ni1 N3 92.29(10) . 2_656 ?
O4 Ni3 O3 78.19(6) . . ?
O4 Ni3 O5 99.39(6) . . ?
O4 Ni3 O6 160.42(7) . . ?
O4 Ni3 N6 96.43(7) . . ?
O4 Ni3 N7 92.42(7) . . ?
O3 Ni3 O5 88.82(6) . . ?
O3 Ni3 O6 95.93(6) . . ?
O6 Ni3 O5 61.56(6) . . ?
N6 Ni3 O3 97.15(7) . . ?
N6 Ni3 O5 163.94(7) . . ?
N6 Ni3 O6 102.85(7) . . ?
N6 Ni3 N7 91.54(8) . . ?
N7 Ni3 O3 167.83(7) . . ?
N7 Ni3 O5 85.06(7) . . ?
N7 Ni3 O6 90.40(7) . . ?
Ni3 O4 Ni2 104.71(7) . . ?
C15 O4 Ni2 132.91(14) . . ?
C15 O4 Ni3 120.76(14) . . ?
Ni3 O3 Ni2 98.47(6) . . ?
C29 O3 Ni2 125.68(15) . . ?
C29 O3 Ni3 131.37(15) . . ?
Ni1 O1 Ni2 100.00(7) . . ?
C1 O1 Ni2 123.76(13) . . ?
C1 O1 Ni1 135.02(14) . . ?
C29 O2 Ni1 130.58(15) . . ?
C31 O5 Ni3 87.87(14) . . ?
C31 O6 Ni3 90.65(15) . . ?
Ni1 N3 Ni2 93.82(8) . 2_656 ?
N4 N3 Ni2 134.19(16) . 2_656 ?
N4 N3 Ni1 116.13(15) . . ?
C24 N6 Ni3 121.93(16) . . ?
C28 N6 Ni3 119.09(16) . . ?
C28 N6 C24 118.9(2) . . ?
Ni2 N2 H2 106.2 . . ?
C8 N2 Ni2 115.95(14) . . ?
C8 N2 H2 106.2 . . ?
C8 N2 C7 110.43(18) . . ?
C7 N2 Ni2 111.12(13) . . ?
C7 N2 H2 106.2 . . ?
N5 N4 N3 179.4(2) . . ?
C10 N1 Ni2 121.15(16) . . ?
C14 N1 Ni2 118.65(15) . . ?
C14 N1 C10 118.3(2) . . ?
Ni3 N7 H7 104.6 . . ?
C21 N7 Ni3 110.34(14) . . ?
C21 N7 H7 104.6 . . ?
C22 N7 Ni3 118.63(14) . . ?
C22 N7 H7 104.6 . . ?
C22 N7 C21 112.52(18) . . ?
O4 C15 C16 121.9(2) . . ?
O4 C15 C20 119.5(2) . . ?
C16 C15 C20 118.7(2) . . ?
O1 C1 C6 119.3(2) . . ?
O1 C1 C2 122.0(2) . . ?
C2 C1 C6 118.7(2) . . ?
C1 C6 C7 118.0(2) . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C7 122.1(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
N1 C10 C11 121.1(2) . . ?
N1 C10 C9 117.3(2) . . ?
C11 C10 C9 121.4(2) . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
N2 C8 C9 112.21(19) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
N6 C24 C25 120.9(2) . . ?
N6 C24 C23 117.6(2) . . ?
C25 C24 C23 121.3(2) . . ?
N6 C28 H28 118.7 . . ?
N6 C28 C27 122.7(2) . . ?
C27 C28 H28 118.7 . . ?
C15 C20 C21 119.8(2) . . ?
C19 C20 C15 118.8(2) . . ?
C19 C20 C21 121.4(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2A 119.9 . . ?
N2 C7 C6 112.13(19) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
N7 C21 C20 111.58(18) . . ?
N7 C21 H21A 109.3 . . ?
N7 C21 H21B 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(2) . . ?
C13 C12 H12 120.6 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(2) . . ?
C18 C17 H17 119.8 . . ?
O3 C29 C30 118.3(2) . . ?
O2 C29 O3 124.2(2) . . ?
O2 C29 C30 117.4(2) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(2) . . ?
C14 C13 H13 120.7 . . ?
N1 C14 C13 123.0(2) . . ?
N1 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C20 C19 H19 119.0 . . ?
C18 C19 C20 122.0(2) . . ?
C18 C19 H19 119.0 . . ?
C28 C27 H27 120.6 . . ?
C28 C27 C26 118.7(2) . . ?
C26 C27 H27 120.6 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.5 . . ?
C10 C9 C8 111.87(19) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 C22 110.7(2) . . ?
H23A C23 H23B 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
N7 C22 C23 110.64(19) . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 H26 120.5 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 Ni3 61.29(13) . . ?
O5 C31 C32 120.3(2) . . ?
O6 C31 Ni3 58.57(13) . . ?
O6 C31 O5 119.7(2) . . ?
O6 C31 C32 120.0(2) . . ?
C32 C31 Ni3 174.96(18) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 C34 178.8(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Ni2 O4 C15 C16 30.1(3) . . . . ?
Ni2 O4 C15 C20 -148.96(17) . . . . ?
Ni2 O3 C29 O2 6.6(3) . . . . ?
Ni2 O3 C29 C30 -174.16(16) . . . . ?
Ni2 O1 C1 C6 46.5(3) . . . . ?
Ni2 O1 C1 C2 -133.87(19) . . . . ?
Ni2 N2 C8 C9 42.2(2) . . . . ?
Ni2 N2 C7 C6 65.6(2) . . . . ?
Ni2 N1 C10 C11 -160.14(18) . . . . ?
Ni2 N1 C10 C9 23.2(3) . . . . ?
Ni2 N1 C14 C13 160.73(19) . . . . ?
Ni1 O1 C1 C6 -148.81(17) . . . . ?
Ni1 O1 C1 C2 30.8(3) . . . . ?
Ni1 O2 C29 O3 -21.2(3) . . . . ?
Ni1 O2 C29 C30 159.50(17) . . . . ?
Ni3 O4 C15 C16 -132.94(19) . . . . ?
Ni3 O4 C15 C20 48.0(3) . . . . ?
Ni3 O3 C29 O2 157.51(17) . . . . ?
Ni3 O3 C29 C30 -23.2(3) . . . . ?
Ni3 O5 C31 O6 -4.7(2) . . . . ?
Ni3 O5 C31 C32 174.5(2) . . . . ?
Ni3 O6 C31 O5 4.9(2) . . . . ?
Ni3 O6 C31 C32 -174.4(2) . . . . ?
Ni3 N6 C24 C25 177.21(17) . . . . ?
Ni3 N6 C24 C23 1.9(3) . . . . ?
Ni3 N6 C28 C27 -176.62(18) . . . . ?
Ni3 N7 C21 C20 63.4(2) . . . . ?
Ni3 N7 C22 C23 31.4(3) . . . . ?
O4 C15 C16 C17 -178.2(2) . . . . ?
O4 C15 C20 C21 0.1(3) . . . . ?
O4 C15 C20 C19 178.5(2) . . . . ?
O1 C1 C6 C7 1.4(3) . . . . ?
O1 C1 C6 C5 -178.6(2) . . . . ?
O1 C1 C2 C3 179.0(2) . . . . ?
N6 C24 C25 C26 -0.6(4) . . . . ?
N6 C24 C23 C22 60.5(3) . . . . ?
N6 C28 C27 C26 -0.9(4) . . . . ?
N2 C8 C9 C10 -80.0(2) . . . . ?
N1 C10 C11 C12 -0.8(4) . . . . ?
N1 C10 C9 C8 41.9(3) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C15 C20 C21 N7 -61.9(3) . . . . ?
C15 C20 C19 C18 -0.3(4) . . . . ?
C1 C6 C7 N2 -62.4(3) . . . . ?
C1 C6 C5 C4 -1.3(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C6 C5 C4 C3 0.4(4) . . . . ?
C16 C15 C20 C21 -179.1(2) . . . . ?
C16 C15 C20 C19 -0.6(3) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C10 N1 C14 C13 -3.6(4) . . . . ?
C10 C11 C12 C13 -2.5(4) . . . . ?
C8 N2 C7 C6 -64.5(2) . . . . ?
C24 N6 C28 C27 -0.4(3) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C24 C23 C22 N7 -78.5(3) . . . . ?
C28 N6 C24 C25 1.2(3) . . . . ?
C28 N6 C24 C23 -174.1(2) . . . . ?
C28 C27 C26 C25 1.4(4) . . . . ?
C20 C15 C16 C17 0.9(3) . . . . ?
C20 C19 C18 C17 1.1(4) . . . . ?
C11 C10 C9 C8 -134.7(2) . . . . ?
C11 C12 C13 C14 2.7(4) . . . . ?
C2 C1 C6 C7 -178.3(2) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C7 N2 C8 C9 169.74(19) . . . . ?
C7 C6 C5 C4 178.8(2) . . . . ?
C5 C6 C7 N2 117.5(2) . . . . ?
C21 N7 C22 C23 162.37(19) . . . . ?
C21 C20 C19 C18 178.0(2) . . . . ?
C12 C13 C14 N1 0.3(4) . . . . ?
C14 N1 C10 C11 3.7(3) . . . . ?
C14 N1 C10 C9 -172.9(2) . . . . ?
C25 C24 C23 C22 -114.7(3) . . . . ?
C19 C20 C21 N7 119.8(2) . . . . ?
C9 C10 C11 C12 175.7(2) . . . . ?
C23 C24 C25 C26 174.5(2) . . . . ?
C22 N7 C21 C20 -71.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_l11nhcon3
_database_code_depnum_ccdc_archive 'CCDC 2046943'
loop_
_audit_author_name
_audit_author_address
'Munirathnam Manda'
;IISER Kolkata
India
;
_audit_update_record             
;
2021-02-14 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C32 H36 Co3 N16 O6)'
_chemical_formula_sum            'C64 H72 Co6 N32 O12'
_chemical_formula_weight         1835.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.6157(8)
_cell_length_b                   15.3792(6)
_cell_length_c                   28.2430(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8520.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6425
_cell_measurement_temperature    100
_cell_measurement_theta_max      65.7970
_cell_measurement_theta_min      3.6570
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.598
_exptl_absorpt_coefficient_mu    9.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull brownish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3752
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30490
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.087
_diffrn_reflns_theta_max         66.087
_diffrn_reflns_theta_min         3.652
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  64.00   1.00    4.00    --   25.65 -57.00  90.00  115
  2  ω      1.00  82.00   1.00    4.00    --   25.65 -99.00  60.00   81
  3  ω    -13.00 102.00   1.00    4.00    --   25.65  57.00 120.00  115
  4  ω    100.00 153.00   1.00   16.00    --   66.82 111.00 -30.00   53
  5  ω    100.00 153.00   1.00   16.00    --   66.82 111.00 150.00   53
  6  ω    100.00 153.00   1.00   16.00    --   66.82 111.00   0.00   53
  7  ω    100.00 153.00   1.00   16.00    --   66.82 111.00 -60.00   53
  8  ω     27.00 145.00   1.00   16.00    --   66.82  61.00  90.00  118
  9  ω    100.00 153.00   1.00   16.00    --   66.82 111.00-120.00   53
 10  ω     34.00 109.00   1.00   16.00    --   66.82 -94.00 120.00   75
 11  ω    123.00 164.00   1.00   32.00    --  108.00  77.00 -58.53   41
 12  ω     56.00  99.00   1.00   32.00    --  108.00  43.00 -90.00   43
 13  ω    103.00 129.00   1.00   32.00    --  108.00  43.00 -90.00   26
 14  ω     21.00 113.00   1.00   32.00    --  108.00-104.00   0.00   92
 15  ω     32.00  58.00   1.00   32.00    --  108.00  28.00-131.67   26
 16  ω    143.00 171.00   1.00   32.00    --  108.00 104.00  90.00   28
 17  ω    101.00 176.00   1.00   32.00    --  108.00 104.00  30.00   75
 18  ω     74.00 107.00   1.00   32.00    --  108.00-104.00 120.00   33
 19  ω     78.00 111.00   1.00   32.00    --  108.00 -98.00-155.17   33
 20  ω    129.00 157.00   1.00   32.00    --  108.00 104.00  60.00   28
 21  ω     42.00 106.00   1.00   32.00    --  108.00-104.00-150.00   64
 22  ω    119.00 145.00   1.00   32.00    --  108.00 -65.00-120.00   26
 23  ω     61.00  96.00   1.00   32.00    --  108.00 -65.00-120.00   35
 24  ω    100.00 133.00   1.00   32.00    --  108.00  28.00-131.67   33
 25  ω    143.00 176.00   1.00   32.00    --  108.00  65.00-150.00   33
 26  ω     86.00 166.00   1.00   32.00    --  108.00 138.00 -90.00   80
 27  ω    102.00 131.00   1.00   32.00    --  108.00 104.00  90.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4717
_reflns_number_total             7373
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.028
_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)+(0.0840P)²+0.6749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C23(H23A,H23B), C24(H24A,H24B), C9(H9A,H9B), C8(H8A,H8B),
 C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C28(H28), C5(H5), C30(H30), C27(H27), C14(H14), C13(H13), C29(H29),
 C21(H21), C19(H19), C2(H2A), C11(H11), C20(H20), C12(H12), C4(H4), C3(H3)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_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 0.500000 0.500000 0.500000 0.0437(3) Uani 1 2 d S . P . .
Co3 Co 0.500000 0.24099(6) 0.750000 0.0524(3) Uani 1 2 d S T P . .
Co2 Co 0.65548(4) 0.49419(5) 0.51372(3) 0.0513(2) Uani 1 1 d . . . . .
Co4 Co 0.65207(4) 0.22565(5) 0.72396(3) 0.0581(2) Uani 1 1 d . . . . .
O1 O 0.58311(16) 0.41977(19) 0.49309(10) 0.0483(7) Uani 1 1 d . . . . .
O4 O 0.57947(15) 0.15396(18) 0.74561(11) 0.0485(7) Uani 1 1 d . . . . .
O2 O 0.51188(17) 0.48687(19) 0.57171(11) 0.0519(8) Uani 1 1 d . . . . .
O3 O 0.62547(18) 0.4904(2) 0.57805(11) 0.0561(8) Uani 1 1 d . . . . .
O6 O 0.61166(18) 0.2337(2) 0.66124(12) 0.0659(10) Uani 1 1 d . . . . .
O5 O 0.49980(19) 0.2469(2) 0.67802(13) 0.0658(9) Uani 1 1 d . . . . .
N9 N 0.6999(2) 0.2149(3) 0.78480(15) 0.0572(10) Uani 1 1 d . . . . .
N1 N 0.6928(2) 0.4978(2) 0.44959(14) 0.0541(10) Uani 1 1 d . . . . .
N4 N 0.5998(2) 0.6585(3) 0.49079(14) 0.0592(10) Uani 1 1 d . . . . .
N15 N 0.7244(2) 0.3458(3) 0.67119(17) 0.0626(11) Uani 1 1 d . . . . .
N3 N 0.5870(2) 0.5837(2) 0.50158(13) 0.0511(9) Uani 1 1 d . . . . .
N2 N 0.7140(2) 0.3971(3) 0.53309(15) 0.0599(11) Uani 1 1 d . . . . .
H2 H 0.733076 0.414906 0.564462 0.072 Uiso 1 1 calc R U . . .
N7 N 0.7185(2) 0.6142(3) 0.57028(17) 0.0684(12) Uani 1 1 d . . . . .
N10 N 0.7024(2) 0.1280(3) 0.69612(15) 0.0647(11) Uani 1 1 d . . . . .
H10 H 0.716768 0.148988 0.664133 0.078 Uiso 1 1 calc R U . . .
N6 N 0.7227(2) 0.5788(3) 0.53273(16) 0.0694(13) Uani 1 1 d . . . . .
N11 N 0.5917(2) 0.3158(3) 0.74712(17) 0.0698(13) Uani 1 1 d . . . . .
N12 N 0.6063(3) 0.3914(3) 0.75304(15) 0.0776(15) Uani 1 1 d . . . . .
C17 C 0.5888(2) 0.0707(3) 0.75979(16) 0.0463(11) Uani 1 1 d . . . . .
C18 C 0.5583(2) 0.0398(3) 0.80068(17) 0.0495(11) Uani 1 1 d . . . . .
H18 H 0.531755 0.077564 0.819874 0.059 Uiso 1 1 calc R U . . .
N8 N 0.7169(3) 0.6533(4) 0.60543(18) 0.0916(17) Uani 1 1 d . . . . .
C22 C 0.6284(2) 0.0155(3) 0.73153(19) 0.0567(12) Uani 1 1 d . . . . .
N5 N 0.6106(3) 0.7293(3) 0.4810(2) 0.0877(17) Uani 1 1 d . . . . .
C1 C 0.5925(2) 0.3381(3) 0.47720(17) 0.0506(11) Uani 1 1 d . . . . .
C26 C 0.7675(3) 0.1967(4) 0.78766(18) 0.0622(14) Uani 1 1 d . . . . .
N14 N 0.7195(3) 0.3093(4) 0.70594(19) 0.097(2) Uani 1 1 d . . . . .
C6 C 0.6394(3) 0.2837(3) 0.49978(19) 0.0624(14) Uani 1 1 d . . . . .
C10 C 0.7595(3) 0.4850(3) 0.43981(19) 0.0622(13) Uani 1 1 d . . . . .
C15 C 0.5659(3) 0.4871(3) 0.59474(18) 0.0554(12) Uani 1 1 d . . . . .
C28 C 0.7649(3) 0.2197(4) 0.8717(2) 0.0730(16) Uani 1 1 d . . . . .
H28 H 0.787534 0.222860 0.901370 0.088 Uiso 1 1 calc R U . . .
C16 C 0.5609(3) 0.4835(4) 0.64815(18) 0.0682(15) Uani 1 1 d . . . . .
H16A H 0.568735 0.541638 0.661262 0.102 Uiso 1 1 calc R U . . .
H16B H 0.595305 0.443262 0.660507 0.102 Uiso 1 1 calc R U . . .
H16C H 0.515378 0.463262 0.657268 0.102 Uiso 1 1 calc R U . . .
C5 C 0.6482(3) 0.2001(3) 0.4840(2) 0.0723(16) Uani 1 1 d . . . . .
H5 H 0.680127 0.163051 0.499240 0.087 Uiso 1 1 calc R U . . .
C31 C 0.5485(3) 0.2400(3) 0.6508(2) 0.0657(14) Uani 1 1 d . . . . .
C30 C 0.6654(3) 0.2326(3) 0.82474(19) 0.0591(13) Uani 1 1 d . . . . .
H30 H 0.617826 0.243611 0.822448 0.071 Uiso 1 1 calc R U . . .
N13 N 0.6190(4) 0.4631(4) 0.7584(2) 0.121(3) Uani 1 1 d . . . . .
C27 C 0.8005(3) 0.1995(4) 0.8316(2) 0.0730(16) Uani 1 1 d . . . . .
H27 H 0.847860 0.187278 0.833525 0.088 Uiso 1 1 calc R U . . .
C14 C 0.6505(3) 0.5182(3) 0.41382(16) 0.0592(13) Uani 1 1 d . . . . .
H14 H 0.603144 0.524228 0.420076 0.071 Uiso 1 1 calc R U . . .
C7 C 0.6745(3) 0.3167(3) 0.54287(19) 0.0635(14) Uani 1 1 d . . . . .
H7A H 0.640238 0.328889 0.567725 0.076 Uiso 1 1 calc R U . . .
H7B H 0.705749 0.271350 0.555027 0.076 Uiso 1 1 calc R U . . .
C13 C 0.6737(3) 0.5306(4) 0.36871(19) 0.0710(16) Uani 1 1 d . . . . .
H13 H 0.642807 0.545919 0.344216 0.085 Uiso 1 1 calc R U . . .
C29 C 0.6952(3) 0.2357(3) 0.8688(2) 0.0662(14) Uani 1 1 d . . . . .
H29 H 0.669163 0.248359 0.896258 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6374(3) -0.0698(3) 0.7456(2) 0.0740(16) Uani 1 1 d . . . . .
H21 H 0.665132 -0.107555 0.727225 0.089 Uiso 1 1 calc R U . . .
C23 C 0.6570(3) 0.0516(4) 0.68653(19) 0.0650(14) Uani 1 1 d . . . . .
H23A H 0.619231 0.069687 0.665497 0.078 Uiso 1 1 calc R U . . .
H23B H 0.683422 0.005825 0.670041 0.078 Uiso 1 1 calc R U . . .
C19 C 0.5668(3) -0.0467(3) 0.8135(2) 0.0618(13) Uani 1 1 d . . . . .
H19 H 0.545208 -0.068662 0.841077 0.074 Uiso 1 1 calc R U . . .
C2 C 0.5556(3) 0.3083(3) 0.43834(19) 0.0604(13) Uani 1 1 d . . . . .
H2A H 0.525077 0.345798 0.422079 0.072 Uiso 1 1 calc R U . . .
N16 N 0.7344(3) 0.3850(4) 0.63813(19) 0.112(2) Uani 1 1 d . . . . .
C24 C 0.7665(3) 0.0957(4) 0.7189(2) 0.0728(16) Uani 1 1 d . . . . .
H24A H 0.796527 0.070768 0.694215 0.087 Uiso 1 1 calc R U . . .
H24B H 0.754961 0.048812 0.741484 0.087 Uiso 1 1 calc R U . . .
C11 C 0.7843(3) 0.4963(4) 0.3947(2) 0.0796(18) Uani 1 1 d . . . . .
H11 H 0.831273 0.486873 0.388423 0.096 Uiso 1 1 calc R U . . .
C9 C 0.8059(3) 0.4527(4) 0.4787(2) 0.0719(15) Uani 1 1 d . . . . .
H9A H 0.813603 0.499810 0.501960 0.086 Uiso 1 1 calc R U . . .
H9B H 0.850557 0.436254 0.465049 0.086 Uiso 1 1 calc R U . . .
C8 C 0.7747(3) 0.3741(4) 0.5037(2) 0.0728(16) Uani 1 1 d . . . . .
H8A H 0.761127 0.330569 0.479725 0.087 Uiso 1 1 calc R U . . .
H8B H 0.809678 0.347177 0.524328 0.087 Uiso 1 1 calc R U . . .
C20 C 0.6065(3) -0.1004(4) 0.7862(3) 0.0801(18) Uani 1 1 d . . . . .
H20 H 0.612765 -0.159333 0.795360 0.096 Uiso 1 1 calc R U . . .
C12 C 0.7420(4) 0.5207(4) 0.3588(2) 0.0818(19) Uani 1 1 d . . . . .
H12 H 0.759201 0.530735 0.327810 0.098 Uiso 1 1 calc R U . . .
C25 C 0.8041(3) 0.1663(4) 0.7446(2) 0.0810(18) Uani 1 1 d . . . . .
H25A H 0.849678 0.144446 0.753805 0.097 Uiso 1 1 calc R U . . .
H25B H 0.810827 0.216161 0.722878 0.097 Uiso 1 1 calc R U . . .
C4 C 0.6109(3) 0.1697(4) 0.4463(3) 0.0853(19) Uani 1 1 d . . . . .
H4 H 0.617270 0.111722 0.435580 0.102 Uiso 1 1 calc R U . . .
C3 C 0.5642(3) 0.2233(4) 0.4239(2) 0.0784(17) Uani 1 1 d . . . . .
H3 H 0.537803 0.201269 0.398330 0.094 Uiso 1 1 calc R U . . .
C32 C 0.5314(3) 0.2381(5) 0.5980(2) 0.088(2) Uani 1 1 d . . . . .
H32A H 0.528258 0.297748 0.585986 0.132 Uiso 1 1 calc R U . . .
H32B H 0.487713 0.208443 0.593258 0.132 Uiso 1 1 calc R U . . .
H32C H 0.567313 0.206872 0.580866 0.132 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 2.054(3) 5_666 ?
Co1 O1 2.054(3) . ?
Co1 O2 2.049(3) . ?
Co1 O2 2.049(3) 5_666 ?
Co1 N3 2.137(4) 5_666 ?
Co1 N3 2.137(4) . ?
Co3 O4 2.058(3) . ?
Co3 O4 2.058(3) 3_656 ?
Co3 O5 2.035(4) 3_656 ?
Co3 O5 2.035(4) . ?
Co3 N11 2.137(4) 3_656 ?
Co3 N11 2.137(4) . ?
Co2 O1 1.914(3) . ?
Co2 O3 1.911(3) . ?
Co2 N1 1.954(4) . ?
Co2 N3 1.953(4) . ?
Co2 N2 1.961(4) . ?
Co2 N6 1.928(4) . ?
Co4 O4 1.902(3) . ?
Co4 O6 1.945(3) . ?
Co4 N9 1.965(4) . ?
Co4 N10 1.961(5) . ?
Co4 N11 1.937(5) . ?
Co4 N14 1.914(5) . ?
O1 C1 1.347(5) . ?
O4 C17 1.354(5) . ?
O2 C15 1.244(6) . ?
O3 C15 1.260(6) . ?
O6 C31 1.277(6) . ?
O5 C31 1.230(7) . ?
N9 C26 1.356(6) . ?
N9 C30 1.344(7) . ?
N1 C10 1.353(7) . ?
N1 C14 1.344(6) . ?
N4 N3 1.217(5) . ?
N4 N5 1.143(6) . ?
N15 N14 1.135(6) . ?
N15 N16 1.129(6) . ?
N2 H2 1.0000 . ?
N2 C7 1.484(6) . ?
N2 C8 1.493(6) . ?
N7 N6 1.195(6) . ?
N7 N8 1.161(6) . ?
N10 H10 1.0000 . ?
N10 C23 1.499(7) . ?
N10 C24 1.496(7) . ?
N11 N12 1.209(6) . ?
N12 N13 1.140(6) . ?
C17 C18 1.384(6) . ?
C17 C22 1.400(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(6) . ?
C22 C21 1.382(7) . ?
C22 C23 1.497(7) . ?
C1 C6 1.396(7) . ?
C1 C2 1.393(7) . ?
C26 C27 1.400(7) . ?
C26 C25 1.489(8) . ?
C6 C5 1.371(7) . ?
C6 C7 1.489(7) . ?
C10 C11 1.375(8) . ?
C10 C9 1.510(8) . ?
C15 C16 1.513(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.367(8) . ?
C28 C29 1.390(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.373(9) . ?
C31 C32 1.530(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.375(7) . ?
C27 H27 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.366(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C12 1.377(9) . ?
C29 H29 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.380(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.371(8) . ?
C2 H2A 0.9500 . ?
C2 C3 1.380(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.500(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.527(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C20 H20 0.9500 . ?
C12 H12 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.387(9) . ?
C3 H3 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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 Co1 O1 180.00(16) . 5_666 ?
O1 Co1 N3 105.67(13) 5_666 . ?
O1 Co1 N3 74.33(13) 5_666 5_666 ?
O1 Co1 N3 74.33(13) . . ?
O1 Co1 N3 105.66(13) . 5_666 ?
O2 Co1 O1 93.19(12) . 5_666 ?
O2 Co1 O1 86.81(12) . . ?
O2 Co1 O1 86.81(12) 5_666 5_666 ?
O2 Co1 O1 93.19(12) 5_666 . ?
O2 Co1 O2 180.0 . 5_666 ?
O2 Co1 N3 92.99(13) . 5_666 ?
O2 Co1 N3 87.01(13) 5_666 5_666 ?
O2 Co1 N3 87.01(13) . . ?
O2 Co1 N3 92.99(13) 5_666 . ?
N3 Co1 N3 180.0(2) 5_666 . ?
O4 Co3 O4 98.88(16) 3_656 . ?
O4 Co3 N11 73.15(15) 3_656 3_656 ?
O4 Co3 N11 171.86(15) . 3_656 ?
O4 Co3 N11 171.86(15) 3_656 . ?
O4 Co3 N11 73.15(15) . . ?
O5 Co3 O4 95.04(13) . 3_656 ?
O5 Co3 O4 88.31(14) 3_656 3_656 ?
O5 Co3 O4 88.31(14) . . ?
O5 Co3 O4 95.04(13) 3_656 . ?
O5 Co3 O5 174.9(2) 3_656 . ?
O5 Co3 N11 90.70(17) 3_656 . ?
O5 Co3 N11 86.53(16) . . ?
O5 Co3 N11 86.53(16) 3_656 3_656 ?
O5 Co3 N11 90.70(17) . 3_656 ?
N11 Co3 N11 114.9(3) 3_656 . ?
O1 Co2 N1 90.74(14) . . ?
O1 Co2 N3 81.82(15) . . ?
O1 Co2 N2 93.66(15) . . ?
O1 Co2 N6 174.28(18) . . ?
O3 Co2 O1 92.43(13) . . ?
O3 Co2 N1 175.95(17) . . ?
O3 Co2 N3 88.67(15) . . ?
O3 Co2 N2 83.77(16) . . ?
O3 Co2 N6 88.08(17) . . ?
N1 Co2 N2 93.52(17) . . ?
N3 Co2 N1 94.28(17) . . ?
N3 Co2 N2 171.03(17) . . ?
N6 Co2 N1 89.02(17) . . ?
N6 Co2 N3 92.50(18) . . ?
N6 Co2 N2 92.1(2) . . ?
O4 Co4 O6 91.42(14) . . ?
O4 Co4 N9 91.60(15) . . ?
O4 Co4 N10 93.54(15) . . ?
O4 Co4 N11 81.30(16) . . ?
O4 Co4 N14 173.0(2) . . ?
O6 Co4 N9 175.33(18) . . ?
O6 Co4 N10 83.62(17) . . ?
N10 Co4 N9 92.64(18) . . ?
N11 Co4 O6 90.73(17) . . ?
N11 Co4 N9 93.25(18) . . ?
N11 Co4 N10 172.27(18) . . ?
N14 Co4 O6 89.81(17) . . ?
N14 Co4 N9 87.63(18) . . ?
N14 Co4 N10 93.5(2) . . ?
N14 Co4 N11 91.8(2) . . ?
Co2 O1 Co1 101.57(13) . . ?
C1 O1 Co1 134.5(3) . . ?
C1 O1 Co2 123.9(3) . . ?
Co4 O4 Co3 102.09(13) . . ?
C17 O4 Co3 134.4(3) . . ?
C17 O4 Co4 122.8(3) . . ?
C15 O2 Co1 127.9(3) . . ?
C15 O3 Co2 130.0(3) . . ?
C31 O6 Co4 127.6(4) . . ?
C31 O5 Co3 128.2(4) . . ?
C26 N9 Co4 122.4(4) . . ?
C30 N9 Co4 118.4(4) . . ?
C30 N9 C26 119.0(4) . . ?
C10 N1 Co2 123.2(4) . . ?
C14 N1 Co2 118.2(4) . . ?
C14 N1 C10 118.5(5) . . ?
N5 N4 N3 178.7(6) . . ?
N16 N15 N14 174.0(6) . . ?
Co2 N3 Co1 97.39(16) . . ?
N4 N3 Co1 136.8(4) . . ?
N4 N3 Co2 124.7(4) . . ?
Co2 N2 H2 105.0 . . ?
C7 N2 Co2 112.4(3) . . ?
C7 N2 H2 105.0 . . ?
C7 N2 C8 108.8(4) . . ?
C8 N2 Co2 119.5(3) . . ?
C8 N2 H2 105.0 . . ?
N8 N7 N6 175.4(6) . . ?
Co4 N10 H10 104.9 . . ?
C23 N10 Co4 112.0(3) . . ?
C23 N10 H10 104.9 . . ?
C24 N10 Co4 120.3(4) . . ?
C24 N10 H10 104.9 . . ?
C24 N10 C23 108.4(4) . . ?
N7 N6 Co2 120.6(4) . . ?
Co4 N11 Co3 98.16(18) . . ?
N12 N11 Co3 135.3(5) . . ?
N12 N11 Co4 126.2(5) . . ?
N13 N12 N11 178.9(8) . . ?
O4 C17 C18 120.9(4) . . ?
O4 C17 C22 118.7(4) . . ?
C18 C17 C22 120.5(4) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C22 C23 117.9(5) . . ?
C21 C22 C17 118.9(5) . . ?
C21 C22 C23 123.2(5) . . ?
O1 C1 C6 119.8(4) . . ?
O1 C1 C2 119.9(4) . . ?
C2 C1 C6 120.3(4) . . ?
N9 C26 C27 119.9(5) . . ?
N9 C26 C25 119.2(5) . . ?
C27 C26 C25 120.7(5) . . ?
N15 N14 Co4 128.4(4) . . ?
C1 C6 C7 118.3(4) . . ?
C5 C6 C1 119.7(5) . . ?
C5 C6 C7 121.8(5) . . ?
N1 C10 C11 120.8(6) . . ?
N1 C10 C9 118.8(5) . . ?
C11 C10 C9 120.3(6) . . ?
O2 C15 O3 126.5(5) . . ?
O2 C15 C16 117.8(5) . . ?
O3 C15 C16 115.8(5) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(5) . . ?
C29 C28 H28 120.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.3(6) . . ?
C4 C5 H5 119.9 . . ?
O6 C31 C32 115.8(5) . . ?
O5 C31 O6 128.0(5) . . ?
O5 C31 C32 116.2(5) . . ?
N9 C30 H30 118.3 . . ?
N9 C30 C29 123.4(5) . . ?
C29 C30 H30 118.3 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.8 . . ?
N1 C14 H14 119.1 . . ?
N1 C14 C13 121.8(6) . . ?
C13 C14 H14 119.1 . . ?
N2 C7 C6 112.0(4) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 119.9(6) . . ?
C12 C13 H13 120.0 . . ?
C28 C29 H29 121.1 . . ?
C30 C29 C28 117.8(6) . . ?
C30 C29 H29 121.1 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
N10 C23 H23A 109.4 . . ?
N10 C23 H23B 109.4 . . ?
C22 C23 N10 111.1(4) . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2A 120.6 . . ?
N10 C24 H24A 109.1 . . ?
N10 C24 H24B 109.1 . . ?
N10 C24 C25 112.4(5) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(6) . . ?
C12 C11 H11 119.7 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 C8 110.9(5) . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
N2 C8 C9 112.9(5) . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20 119.7 . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 118.1(6) . . ?
C11 C12 H12 121.0 . . ?
C26 C25 C24 112.6(4) . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C6 -142.4(4) . . . . ?
Co1 O1 C1 C2 37.7(6) . . . . ?
Co1 O2 C15 O3 -4.6(7) . . . . ?
Co1 O2 C15 C16 175.2(3) . . . . ?
Co3 O4 C17 C18 -33.3(6) . . . . ?
Co3 O4 C17 C22 144.9(4) . . . . ?
Co3 O5 C31 O6 -5.6(8) . . . . ?
Co3 O5 C31 C32 174.0(4) . . . . ?
Co2 O1 C1 C6 40.8(6) . . . . ?
Co2 O1 C1 C2 -139.2(4) . . . . ?
Co2 O3 C15 O2 -1.1(8) . . . . ?
Co2 O3 C15 C16 179.2(3) . . . . ?
Co2 N1 C10 C11 -173.9(4) . . . . ?
Co2 N1 C10 C9 9.9(6) . . . . ?
Co2 N1 C14 C13 173.5(4) . . . . ?
Co2 N2 C7 C6 63.6(5) . . . . ?
Co2 N2 C8 C9 30.9(6) . . . . ?
Co4 O4 C17 C18 135.3(4) . . . . ?
Co4 O4 C17 C22 -46.6(5) . . . . ?
Co4 O6 C31 O5 4.3(8) . . . . ?
Co4 O6 C31 C32 -175.4(4) . . . . ?
Co4 N9 C26 C27 172.8(4) . . . . ?
Co4 N9 C26 C25 -12.6(7) . . . . ?
Co4 N9 C30 C29 -173.3(4) . . . . ?
Co4 N10 C23 C22 -63.9(5) . . . . ?
Co4 N10 C24 C25 -29.8(6) . . . . ?
O1 C1 C6 C5 179.0(5) . . . . ?
O1 C1 C6 C7 3.6(7) . . . . ?
O1 C1 C2 C3 -177.5(5) . . . . ?
O4 C17 C18 C19 177.7(4) . . . . ?
O4 C17 C22 C21 -179.3(5) . . . . ?
O4 C17 C22 C23 -1.2(7) . . . . ?
N9 C26 C27 C28 0.6(8) . . . . ?
N9 C26 C25 C24 -47.2(7) . . . . ?
N9 C30 C29 C28 0.1(7) . . . . ?
N1 C10 C11 C12 0.1(8) . . . . ?
N1 C10 C9 C8 48.9(6) . . . . ?
N1 C14 C13 C12 1.1(8) . . . . ?
N10 C24 C25 C26 69.0(6) . . . . ?
C17 C18 C19 C20 1.5(8) . . . . ?
C17 C22 C21 C20 1.7(9) . . . . ?
C17 C22 C23 N10 59.5(6) . . . . ?
C18 C17 C22 C21 -1.2(7) . . . . ?
C18 C17 C22 C23 177.0(4) . . . . ?
C18 C19 C20 C21 -1.0(9) . . . . ?
C22 C17 C18 C19 -0.4(7) . . . . ?
C22 C21 C20 C19 -0.6(10) . . . . ?
C1 C6 C5 C4 -0.3(9) . . . . ?
C1 C6 C7 N2 -59.2(6) . . . . ?
C1 C2 C3 C4 -2.9(9) . . . . ?
C26 N9 C30 C29 1.9(7) . . . . ?
C6 C1 C2 C3 2.6(8) . . . . ?
C6 C5 C4 C3 0.0(10) . . . . ?
C10 N1 C14 C13 -3.4(7) . . . . ?
C10 C11 C12 C13 -2.4(8) . . . . ?
C10 C9 C8 N2 -70.1(6) . . . . ?
C5 C6 C7 N2 125.5(5) . . . . ?
C5 C4 C3 C2 1.6(10) . . . . ?
C30 N9 C26 C27 -2.2(7) . . . . ?
C30 N9 C26 C25 172.4(5) . . . . ?
C27 C26 C25 C24 127.4(5) . . . . ?
C27 C28 C29 C30 -1.7(8) . . . . ?
C14 N1 C10 C11 2.8(7) . . . . ?
C14 N1 C10 C9 -173.4(4) . . . . ?
C14 C13 C12 C11 1.9(8) . . . . ?
C7 N2 C8 C9 161.7(5) . . . . ?
C7 C6 C5 C4 175.0(6) . . . . ?
C29 C28 C27 C26 1.4(8) . . . . ?
C21 C22 C23 N10 -122.4(6) . . . . ?
C23 N10 C24 C25 -160.5(4) . . . . ?
C23 C22 C21 C20 -176.4(6) . . . . ?
C2 C1 C6 C5 -1.1(8) . . . . ?
C2 C1 C6 C7 -176.4(5) . . . . ?
C24 N10 C23 C22 71.2(5) . . . . ?
C11 C10 C9 C8 -127.4(5) . . . . ?
C9 C10 C11 C12 176.3(5) . . . . ?
C8 N2 C7 C6 -71.0(5) . . . . ?
C25 C26 C27 C28 -173.9(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.500 0.017 806.8 133.2 ?
2 0.500 0.000 -0.010 806.8 133.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
