# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_exp_2621
_database_code_depnum_ccdc_archive 'CCDC 2143196'
loop_
_audit_author_name
_audit_author_address
'Takuya Kanetomo'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
"cobalt(II) bis(5H-2.2':6',2"-terpyridine-5,5"-diyl biscarboxylato)"
_chemical_formula_moiety         'C34 H20 Co N6 O8'
_chemical_formula_sum            'C34 H20 Co N6 O8'
_chemical_formula_weight         699.49
_chemical_melting_point          445
_chemical_oxdiff_formula         'C20 H15 O5 N4 Co'
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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   14.3814(2)
_cell_length_b                   14.3814(2)
_cell_length_c                   18.3531(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3795.87(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10853
_cell_measurement_temperature    93
_cell_measurement_theta_max      28.9860
_cell_measurement_theta_min      2.2120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -19 3 0.1107
13 15 1 0.0772
-13 -16 0 0.0547
-7 10 21 0.1793
5 -7 -23 0.1527
12 -16 3 0.1268
7 -11 20 0.1696
-4 8 -23 0.1146
12 7 19 0.1763
-10 -4 -22 0.1047
5 13 -18 0.1073
-12 16 -1 0.0527
8 -11 -19 0.1423
15 2 17 0.1602
-13 0 -20 0.0897
11 10 -17 0.1050
19 8 2 0.0871
-16 -9 12 0.1007
-9 -9 20 0.1482
-19 -6 -1 0.0315

_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.128
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.5898 -19.0637 2.6344 0.9077 -0.0014 0.4196
13.0742 15.4992 0.5336 -0.4941 0.8587 -0.1361
-12.9475 -15.6098 0.1784 0.4919 -0.8550 0.1645
-6.9382 10.1344 20.5829 -0.8103 -0.1710 0.5605
5.3755 -7.2493 -23.1655 0.6919 0.1460 -0.7071
11.6366 -16.3853 3.4133 0.8557 0.2766 0.4375
6.6033 -11.3635 19.6989 0.3537 0.1143 0.9284
-3.6221 7.7070 -23.4777 -0.0999 -0.0322 -0.9945
11.6297 6.8293 19.3299 -0.3691 0.6418 0.6722
-10.2246 -4.2782 -21.6721 0.3071 -0.5340 -0.7878
5.3569 13.2160 -18.3876 -0.2718 0.4723 -0.8385
-11.8844 16.4153 -0.7434 -0.8942 -0.2890 -0.3418
7.5827 -11.3574 -19.1213 0.8557 0.1805 -0.4850
14.9484 1.8488 17.3289 -0.0742 0.7173 0.6928
-13.2841 -0.4112 -19.5457 0.0636 -0.6154 -0.7857
11.4747 10.3469 -16.7475 -0.0737 0.7103 -0.7000
18.5217 8.1388 1.7875 -0.1029 0.9934 0.0515
-15.7083 -8.7341 11.9697 -0.0013 -0.8791 0.4766
-9.3110 -8.8508 20.0101 -0.0008 -0.5871 0.8095
-19.2631 -6.3035 -0.8149 -0.0015 -0.9989 -0.0477

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.030
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  77.00   0.50    2.15    --   -4.70  28.00 -30.00  276
  2  ω     61.00  89.00   0.50    2.15    --    4.70  46.00-180.00   56
  3  ω    -31.00  -5.00   0.50    2.15    --    4.70  46.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0150559000
_diffrn_orient_matrix_UB_12      -0.0441446000
_diffrn_orient_matrix_UB_13      -0.0125585000
_diffrn_orient_matrix_UB_21      0.0466045000
_diffrn_orient_matrix_UB_22      0.0161091000
_diffrn_orient_matrix_UB_23      -0.0005286000
_diffrn_orient_matrix_UB_31      0.0058224000
_diffrn_orient_matrix_UB_32      -0.0149483000
_diffrn_orient_matrix_UB_33      0.0365529000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3811
_reflns_number_total             4512
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.050
_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)+(0.0398P)²+1.1864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0830
_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) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15), C1(H1), C4(H4), C9(H9), C3(H3), C8(H8), C12(H12), C13(H13)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.750000 0.750000 0.50175(2) 0.01941(8) Uani 1 2 d S T P . .
O3 O 0.44182(7) 0.86365(7) 0.33554(5) 0.0378(2) Uani 1 1 d . . . . .
O2 O 1.04605(8) 0.81292(7) 0.78058(6) 0.0398(3) Uani 1 1 d . . . . .
H2 H 1.072814 0.858224 0.800452 0.060 Uiso 1 1 calc R U . . .
N2 N 0.77900(7) 0.61248(7) 0.48998(5) 0.0218(2) Uani 1 1 d . . . . .
O4 O 0.41146(7) 0.75845(9) 0.24902(5) 0.0393(3) Uani 1 1 d . . . . .
O1 O 0.98148(8) 0.92337(7) 0.71055(6) 0.0402(3) Uani 1 1 d . . . . .
N1 N 0.85286(7) 0.72452(7) 0.58304(6) 0.0238(2) Uani 1 1 d . . . . .
N3 N 0.65263(7) 0.70655(7) 0.42110(6) 0.0254(2) Uani 1 1 d . . . . .
C6 C 0.84620(9) 0.57298(8) 0.53034(7) 0.0231(2) Uani 1 1 d . . . . .
C5 C 0.88670(8) 0.63648(8) 0.58538(7) 0.0230(2) Uani 1 1 d . . . . .
C10 C 0.73826(9) 0.56556(9) 0.43535(7) 0.0252(3) Uani 1 1 d . . . . .
C11 C 0.66526(9) 0.61861(9) 0.39666(7) 0.0263(3) Uani 1 1 d . . . . .
C7 C 0.87435(10) 0.48185(9) 0.51764(8) 0.0294(3) Uani 1 1 d . . . . .
H7 H 0.920435 0.453457 0.547313 0.035 Uiso 1 1 calc R U . . .
C15 C 0.58613(9) 0.75804(9) 0.39033(7) 0.0288(3) Uani 1 1 d . . . . .
H15 H 0.576457 0.819402 0.407930 0.035 Uiso 1 1 calc R U . . .
C1 C 0.88857(9) 0.78695(9) 0.62915(7) 0.0271(3) Uani 1 1 d . . . . .
H1 H 0.865621 0.848851 0.627500 0.032 Uiso 1 1 calc R U . . .
C2 C 0.95741(10) 0.76577(9) 0.67923(7) 0.0287(3) Uani 1 1 d . . . . .
C14 C 0.53031(9) 0.72607(10) 0.33371(7) 0.0296(3) Uani 1 1 d . . . . .
C4 C 0.95434(10) 0.60974(9) 0.63475(7) 0.0307(3) Uani 1 1 d . . . . .
H4 H 0.975756 0.547271 0.636023 0.037 Uiso 1 1 calc R U . . .
C9 C 0.76533(10) 0.47514(9) 0.41854(7) 0.0321(3) Uani 1 1 d . . . . .
H9 H 0.737625 0.442685 0.379025 0.039 Uiso 1 1 calc R U . . .
C3 C 0.99047(10) 0.67543(10) 0.68241(8) 0.0329(3) Uani 1 1 d . . . . .
H3 H 1.037111 0.658671 0.716629 0.040 Uiso 1 1 calc R U . . .
C17 C 0.45434(9) 0.78687(10) 0.30278(7) 0.0313(3) Uani 1 1 d . . . . .
C16 C 0.99698(10) 0.84226(9) 0.72572(8) 0.0313(3) Uani 1 1 d . . . . .
C8 C 0.83358(10) 0.43348(9) 0.46069(8) 0.0330(3) Uani 1 1 d . . . . .
H8 H 0.852480 0.371536 0.450507 0.040 Uiso 1 1 calc R U . . .
C12 C 0.61295(10) 0.58203(10) 0.34006(8) 0.0343(3) Uani 1 1 d . . . . .
H12 H 0.623444 0.520358 0.323442 0.041 Uiso 1 1 calc R U . . .
C13 C 0.54512(10) 0.63696(10) 0.30818(8) 0.0358(3) Uani 1 1 d . . . . .
H13 H 0.508982 0.613467 0.268961 0.043 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 N2 2.0327(10) 2_665 ?
Co1 N2 2.0327(10) . ?
Co1 N1 2.1326(11) 2_665 ?
Co1 N1 2.1326(11) . ?
Co1 N3 2.1313(11) 2_665 ?
Co1 N3 2.1313(11) . ?
O3 C17 1.2701(17) . ?
O2 H2 0.8400 . ?
O2 C16 1.2999(18) . ?
N2 C6 1.3437(16) . ?
N2 C10 1.3431(16) . ?
O4 C17 1.2332(17) . ?
O1 C16 1.2198(17) . ?
N1 C5 1.3571(16) . ?
N1 C1 1.3365(16) . ?
N3 C11 1.3541(16) . ?
N3 C15 1.3348(17) . ?
C6 C5 1.4811(17) . ?
C6 C7 1.3913(18) . ?
C5 C4 1.3840(18) . ?
C10 C11 1.4794(18) . ?
C10 C9 1.3921(18) . ?
C11 C12 1.3862(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.3913(18) . ?
C1 H1 0.9500 . ?
C1 C2 1.3848(19) . ?
C2 C3 1.385(2) . ?
C2 C16 1.5039(18) . ?
C14 C17 1.5101(18) . ?
C14 C13 1.381(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.3882(19) . ?
C9 H9 0.9500 . ?
C9 C8 1.386(2) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.385(2) . ?
C13 H13 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
N2 Co1 N2 167.80(6) 2_665 . ?
N2 Co1 N1 76.40(4) . . ?
N2 Co1 N1 112.57(4) 2_665 . ?
N2 Co1 N1 112.57(4) . 2_665 ?
N2 Co1 N1 76.40(4) 2_665 2_665 ?
N2 Co1 N3 77.04(4) 2_665 2_665 ?
N2 Co1 N3 94.40(4) 2_665 . ?
N2 Co1 N3 77.04(4) . . ?
N2 Co1 N3 94.39(4) . 2_665 ?
N1 Co1 N1 91.22(6) . 2_665 ?
N3 Co1 N1 94.62(4) . 2_665 ?
N3 Co1 N1 153.03(4) . . ?
N3 Co1 N1 94.62(4) 2_665 . ?
N3 Co1 N1 153.03(4) 2_665 2_665 ?
N3 Co1 N3 92.02(6) 2_665 . ?
C16 O2 H2 109.5 . . ?
C6 N2 Co1 120.02(8) . . ?
C10 N2 Co1 118.60(8) . . ?
C10 N2 C6 120.86(11) . . ?
C5 N1 Co1 115.54(8) . . ?
C1 N1 Co1 126.45(9) . . ?
C1 N1 C5 117.96(11) . . ?
C11 N3 Co1 114.57(8) . . ?
C15 N3 Co1 127.01(9) . . ?
C15 N3 C11 118.30(11) . . ?
N2 C6 C5 113.46(11) . . ?
N2 C6 C7 121.01(11) . . ?
C7 C6 C5 125.50(11) . . ?
N1 C5 C6 114.38(11) . . ?
N1 C5 C4 122.14(11) . . ?
C4 C5 C6 123.47(11) . . ?
N2 C10 C11 114.13(11) . . ?
N2 C10 C9 120.85(12) . . ?
C9 C10 C11 125.02(12) . . ?
N3 C11 C10 114.70(11) . . ?
N3 C11 C12 122.00(12) . . ?
C12 C11 C10 123.30(12) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.43(12) . . ?
C8 C7 H7 120.8 . . ?
N3 C15 H15 118.5 . . ?
N3 C15 C14 123.10(12) . . ?
C14 C15 H15 118.5 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.19(12) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C16 119.09(12) . . ?
C3 C2 C1 118.66(12) . . ?
C3 C2 C16 122.18(12) . . ?
C15 C14 C17 120.46(12) . . ?
C13 C14 C15 118.10(12) . . ?
C13 C14 C17 121.43(12) . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.11(12) . . ?
C3 C4 H4 120.4 . . ?
C10 C9 H9 120.7 . . ?
C8 C9 C10 118.56(12) . . ?
C8 C9 H9 120.7 . . ?
C2 C3 C4 118.91(12) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
O3 C17 C14 115.35(12) . . ?
O4 C17 O3 126.58(13) . . ?
O4 C17 C14 118.08(13) . . ?
O2 C16 C2 114.04(12) . . ?
O1 C16 O2 125.90(13) . . ?
O1 C16 C2 120.06(13) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.25(12) . . ?
C9 C8 H8 119.9 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.84(13) . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 119.65(13) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 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 N2 C6 C5 5.25(14) . . . . ?
Co1 N2 C6 C7 -172.78(10) . . . . ?
Co1 N2 C10 C11 -8.73(14) . . . . ?
Co1 N2 C10 C9 170.94(10) . . . . ?
Co1 N1 C5 C6 0.26(13) . . . . ?
Co1 N1 C5 C4 179.41(10) . . . . ?
Co1 N1 C1 C2 -178.03(10) . . . . ?
Co1 N3 C11 C10 5.71(14) . . . . ?
Co1 N3 C11 C12 -174.65(11) . . . . ?
Co1 N3 C15 C14 174.63(10) . . . . ?
N2 C6 C5 N1 -3.39(15) . . . . ?
N2 C6 C5 C4 177.47(12) . . . . ?
N2 C6 C7 C8 2.1(2) . . . . ?
N2 C10 C11 N3 1.57(17) . . . . ?
N2 C10 C11 C12 -178.06(13) . . . . ?
N2 C10 C9 C8 1.7(2) . . . . ?
N1 C5 C4 C3 -1.5(2) . . . . ?
N1 C1 C2 C3 -0.7(2) . . . . ?
N1 C1 C2 C16 176.43(12) . . . . ?
N3 C11 C12 C13 -0.7(2) . . . . ?
N3 C15 C14 C17 178.18(13) . . . . ?
N3 C15 C14 C13 -0.3(2) . . . . ?
C6 N2 C10 C11 179.59(11) . . . . ?
C6 N2 C10 C9 -0.75(19) . . . . ?
C6 C5 C4 C3 177.55(12) . . . . ?
C6 C7 C8 C9 -1.1(2) . . . . ?
C5 N1 C1 C2 -0.58(19) . . . . ?
C5 C6 C7 C8 -175.68(13) . . . . ?
C5 C4 C3 C2 0.2(2) . . . . ?
C10 N2 C6 C5 176.82(11) . . . . ?
C10 N2 C6 C7 -1.21(18) . . . . ?
C10 C11 C12 C13 178.93(13) . . . . ?
C10 C9 C8 C7 -0.8(2) . . . . ?
C11 N3 C15 C14 -1.0(2) . . . . ?
C11 C10 C9 C8 -178.64(13) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C7 C6 C5 N1 174.53(12) . . . . ?
C7 C6 C5 C4 -4.6(2) . . . . ?
C15 N3 C11 C10 -178.11(12) . . . . ?
C15 N3 C11 C12 1.5(2) . . . . ?
C15 C14 C17 O3 -5.1(2) . . . . ?
C15 C14 C17 O4 174.50(13) . . . . ?
C15 C14 C13 C12 1.2(2) . . . . ?
C1 N1 C5 C6 -177.47(11) . . . . ?
C1 N1 C5 C4 1.69(18) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C1 C2 C16 O2 166.35(13) . . . . ?
C1 C2 C16 O1 -13.3(2) . . . . ?
C9 C10 C11 N3 -178.08(13) . . . . ?
C9 C10 C11 C12 2.3(2) . . . . ?
C3 C2 C16 O2 -16.7(2) . . . . ?
C3 C2 C16 O1 163.62(14) . . . . ?
C17 C14 C13 C12 -177.30(14) . . . . ?
C16 C2 C3 C4 -176.18(13) . . . . ?
C13 C14 C17 O3 173.37(14) . . . . ?
C13 C14 C17 O4 -7.0(2) . . . . ?

_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 -0.003 0.003 0.500 482 156 '2.6 C3H7NO,5 H2O'
2 -0.069 0.431 0.000 482 156 '2.6 C3H7NO,5 H2O'
3 0.250 0.250 0.750 29 0 ' '
4 0.250 0.250 0.250 10 0 ' '
5 0.750 0.750 0.250 29 0 ' '
6 0.750 0.750 0.750 10 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.453
_oxdiff_exptl_absorpt_empirical_full_min 0.730
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamide, water, 1,4-dioxane'
