# 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 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2261904'
loop_
_audit_author_name
_audit_author_address
'Monu Joy'
;The University of Texas at Dallas
United States of America
;
_audit_update_record             
;
2023-10-12 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H4 In N4 O8, 0.333(C30 H30 Co3)'
_chemical_formula_sum            'C20 H14 Co In N4 O8'
_chemical_formula_weight         612.10

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'
In In -0.7276 1.3100 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   36.778(4)
_cell_length_b                   36.778(4)
_cell_length_c                   36.778(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     49745(17)
_cell_formula_units_Z            96
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      28.68

_exptl_crystal_description       block
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_F_000             28992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.972
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.745
_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   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-QUEST diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48380
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.713
_diffrn_reflns_theta_max         28.687
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2681
_reflns_number_gt                2431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX4 v2021.10-0 (Bruker AXS, 2021)'
_computing_cell_refinement       'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'CrystalMaker X (Palmer, 2015)'
_computing_publication_material  
'Olex2 1.5 (Dolomanov et al., 2009); CIFTAB (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0079P)²+395.0110P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2681
_refine_ls_number_parameters     312
_refine_ls_number_restraints     511
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
In1 In 0.500000 0.61931(2) 0.36931(2) 0.02891(8) Uani 1 2 d S T P . .
O1 O 0.63639(6) 0.72020(6) 0.31066(6) 0.0444(5) Uani 1 1 d . . . . .
O3 O 0.52581(6) 0.60844(6) 0.31331(5) 0.0368(5) Uani 1 1 d . . . . .
N1 N 0.58268(6) 0.70571(6) 0.36198(6) 0.0301(5) Uani 1 1 d . . . . .
N2 N 0.54033(6) 0.66226(6) 0.36160(6) 0.0291(5) Uani 1 1 d . . . . .
C1 C 0.55471(7) 0.69044(7) 0.37961(7) 0.0296(5) Uani 1 1 d . . . . .
H1 H 0.545999 0.698729 0.402469 0.036 Uiso 1 1 calc R U . . .
C2 C 0.58631(8) 0.68606(8) 0.33032(7) 0.0334(6) Uani 1 1 d . . . . .
C3 C 0.56017(8) 0.65938(8) 0.33021(7) 0.0330(6) Uani 1 1 d . . . . .
C4 C 0.55000(9) 0.63060(9) 0.30374(8) 0.0410(7) Uani 1 1 d . . . . .
C5 C 0.61462(9) 0.69617(9) 0.30379(8) 0.0425(7) Uani 1 1 d . . . . .
O2B O 0.6115(9) 0.6813(8) 0.2711(5) 0.056(3) Uani 0.64(12) 1 d . U P A 1
H2B H 0.594117 0.666471 0.271097 0.084 Uiso 0.64(12) 1 calc R U P A 1
O4B O 0.5632(8) 0.6335(9) 0.2722(4) 0.052(3) Uani 0.66(11) 1 d . U P B 1
O2A O 0.6194(15) 0.6744(14) 0.2760(13) 0.053(6) Uani 0.36(12) 1 d . U P A 2
H2A H 0.601578 0.660186 0.274297 0.079 Uiso 0.36(12) 1 calc R U P A 2
O4A O 0.5713(15) 0.6258(13) 0.2761(12) 0.049(6) Uani 0.34(11) 1 d . U P B 2
Co1 Co 0.55262(2) 0.55262(2) 0.19738(2) 0.02876(13) Uani 1 3 d S T P . .
C16 C 0.5104(8) 0.5539(9) 0.2323(13) 0.035(4) Uani 0.3333 1 d D . P C -1
H16 H 0.495672 0.574349 0.238099 0.042 Uiso 0.3333 1 calc R U P C -1
C17 C 0.5422(9) 0.5430(8) 0.2510(5) 0.028(3) Uani 0.3333 1 d D . P C -1
H17 H 0.553126 0.555146 0.271022 0.034 Uiso 0.3333 1 calc R U P C -1
C18 C 0.5549(8) 0.5105(8) 0.2344(12) 0.031(4) Uani 0.3333 1 d D . P C -1
H18 H 0.575612 0.496767 0.241563 0.037 Uiso 0.3333 1 calc R U P C -1
C19 C 0.5314(16) 0.5023(9) 0.2052(8) 0.036(4) Uani 0.3333 1 d D . P C -1
H19 H 0.533554 0.482011 0.189332 0.043 Uiso 0.3333 1 calc R U P C -1
C20 C 0.5042(9) 0.5292(17) 0.2036(8) 0.039(4) Uani 0.3333 1 d D . P C -1
H20 H 0.483547 0.530146 0.185937 0.047 Uiso 0.3333 1 calc R U P C -1
C21 C 0.5948(6) 0.5912(7) 0.1996(6) 0.030(4) Uani 0.3333 1 d D . P C -1
H21 H 0.609133 0.599278 0.219430 0.036 Uiso 0.3333 1 calc R U P C -1
C22 C 0.5617(5) 0.6069(4) 0.1874(7) 0.025(2) Uani 0.3333 1 d D . P C -1
H22 H 0.549448 0.626926 0.198167 0.031 Uiso 0.3333 1 calc R U P C -1
C23 C 0.5502(6) 0.5872(9) 0.1566(6) 0.031(3) Uani 0.3333 1 d D . P C -1
H23 H 0.528799 0.591792 0.142817 0.037 Uiso 0.3333 1 calc R U P C -1
C24 C 0.5760(10) 0.5597(6) 0.1496(6) 0.035(3) Uani 0.3333 1 d D . P C -1
H24 H 0.575398 0.542124 0.128839 0.042 Uiso 0.3333 1 calc R U P C -1
C25 C 0.6025(7) 0.5611(6) 0.1766(10) 0.037(4) Uani 0.3333 1 d D . P C -1
H25 H 0.622395 0.544843 0.179229 0.044 Uiso 0.3333 1 calc R U P C -1
Co2 Co 0.500000 0.750000 0.250000 0.0377(2) Uani 1 6 d S T P . .
C6 C 0.4793(11) 0.7573(8) 0.3014(9) 0.046(7) Uani 0.1667 1 d D . P D -1
H6 H 0.487201 0.773329 0.320046 0.055 Uiso 0.1667 1 calc R U P D -1
C7 C 0.4918(9) 0.7212(8) 0.2956(8) 0.045(5) Uani 0.1667 1 d D . P D -1
H7 H 0.510333 0.709217 0.308967 0.054 Uiso 0.1667 1 calc R U P D -1
C8 C 0.4716(8) 0.7061(6) 0.2661(8) 0.047(5) Uani 0.1667 1 d D . P D -1
H8 H 0.474484 0.682326 0.256358 0.057 Uiso 0.1667 1 calc R U P D -1
C9 C 0.4464(7) 0.7327(8) 0.2541(7) 0.048(6) Uani 0.1667 1 d D . P D -1
H9 H 0.428409 0.729473 0.235821 0.058 Uiso 0.1667 1 calc R U P D -1
C10 C 0.4529(9) 0.7653(7) 0.2741(10) 0.048(7) Uani 0.1667 1 d D . P D -1
H10 H 0.441664 0.788191 0.270011 0.057 Uiso 0.1667 1 calc R U P D -1
C11 C 0.5454(8) 0.7789(9) 0.2409(8) 0.050(6) Uani 0.1667 1 d D . P D -1
H11 H 0.558926 0.790375 0.259686 0.060 Uiso 0.1667 1 calc R U P D -1
C12 C 0.5509(8) 0.7437(8) 0.2275(11) 0.053(7) Uani 0.1667 1 d D . P D -1
H12 H 0.570233 0.727813 0.233944 0.064 Uiso 0.1667 1 calc R U P D -1
C13 C 0.5228(11) 0.7361(8) 0.2028(11) 0.055(8) Uani 0.1667 1 d D . P D -1
H13 H 0.517784 0.713151 0.191998 0.066 Uiso 0.1667 1 calc R U P D -1
C14 C 0.5036(8) 0.7685(9) 0.1969(8) 0.056(7) Uani 0.1667 1 d D . P D -1
H14 H 0.485170 0.772170 0.179189 0.067 Uiso 0.1667 1 calc R U P D -1
C15 C 0.5163(9) 0.7943(7) 0.2217(8) 0.053(6) Uani 0.1667 1 d D . P D -1
H15 H 0.506929 0.818153 0.224874 0.063 Uiso 0.1667 1 calc R U P D -1


_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
In1 N2 2.185(2) 42_644 ?
In1 N2 2.185(2) . ?
In1 N1 2.223(2) 178_565 ?
In1 N1 2.223(2) 159_656 ?
In1 O3 2.302(2) 42_644 ?
In1 O3 2.3025(19) . ?
O1 C5 1.219(4) . ?
O3 C4 1.257(4) . ?
N1 C1 1.339(3) . ?
N1 C2 1.377(3) . ?
N2 C1 1.339(3) . ?
N2 C3 1.370(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(4) . ?
C2 C5 1.475(4) . ?
C3 C4 1.486(4) . ?
C4 O4B 1.263(14) . ?
C4 O4A 1.30(3) . ?
C5 O2A 1.31(3) . ?
C5 O2B 1.326(16) . ?
O2B H2B 0.8400 . ?
O2A H2A 0.8400 . ?
Co1 C23 1.97(2) . ?
Co1 C24 1.973(13) . ?
Co1 C20 1.992(16) . ?
Co1 C25 2.012(18) . ?
Co1 C16 2.02(3) . ?
Co1 C19 2.030(19) . ?
Co1 C17 2.040(19) . ?
Co1 C22 2.055(16) . ?
Co1 C18 2.06(3) . ?
Co1 C21 2.102(19) . ?
C16 C20 1.409(11) . ?
C16 C17 1.418(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.422(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.410(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.412(11) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C21 C25 1.418(11) . ?
C21 C22 1.420(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.409(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.413(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(11) . ?
C24 H24 1.0000 . ?
C25 H25 0.9500 . ?
Co2 C13 2.00(4) . ?
Co2 C7 2.01(3) . ?
Co2 C11 2.01(3) . ?
Co2 C8 2.01(2) . ?
Co2 C10 2.02(4) . ?
Co2 C15 2.03(2) . ?
Co2 C6 2.05(4) . ?
Co2 C12 2.06(3) . ?
Co2 C14 2.07(3) . ?
Co2 C9 2.08(3) . ?
C6 C7 1.42(2) . ?
C6 C10 1.43(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.425(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.42(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.43(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C15 1.40(2) . ?
C11 C12 1.40(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.40(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.40(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.40(2) . ?
C14 H14 0.9500 . ?
C15 H15 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 In1 N2 130.40(11) 42_644 . ?
N2 In1 N1 88.91(8) 42_644 178_565 ?
N2 In1 N1 101.24(8) . 178_565 ?
N2 In1 N1 101.24(8) 42_644 159_656 ?
N2 In1 N1 88.91(8) . 159_656 ?
N1 In1 N1 155.80(11) 178_565 159_656 ?
N2 In1 O3 74.32(7) 42_644 42_644 ?
N2 In1 O3 154.67(8) . 42_644 ?
N1 In1 O3 82.51(8) 178_565 42_644 ?
N1 In1 O3 79.27(8) 159_656 42_644 ?
N2 In1 O3 154.66(8) 42_644 . ?
N2 In1 O3 74.32(7) . . ?
N1 In1 O3 79.27(8) 178_565 . ?
N1 In1 O3 82.51(8) 159_656 . ?
O3 In1 O3 81.92(10) 42_644 . ?
C4 O3 In1 115.45(17) . . ?
C1 N1 C2 105.3(2) . . ?
C1 N1 In1 128.53(17) . 151_566 ?
C2 N1 In1 125.99(18) . 151_566 ?
C1 N2 C3 105.4(2) . . ?
C1 N2 In1 139.79(18) . . ?
C3 N2 In1 114.50(17) . . ?
N2 C1 N1 112.9(2) . . ?
N2 C1 H1 123.6 . . ?
N1 C1 H1 123.6 . . ?
C3 C2 N1 108.0(2) . . ?
C3 C2 C5 132.3(3) . . ?
N1 C2 C5 119.7(3) . . ?
N2 C3 C2 108.4(2) . . ?
N2 C3 C4 118.3(3) . . ?
C2 C3 C4 133.4(3) . . ?
O3 C4 O4B 125.7(9) . . ?
O3 C4 O4A 123.9(15) . . ?
O3 C4 C3 117.2(3) . . ?
O4B C4 C3 116.5(10) . . ?
O4A C4 C3 117.4(16) . . ?
O1 C5 O2A 121.1(16) . . ?
O1 C5 O2B 123.0(10) . . ?
O1 C5 C2 120.6(3) . . ?
O2A C5 C2 117.1(15) . . ?
O2B C5 C2 115.8(10) . . ?
C5 O2B H2B 109.5 . . ?
C5 O2A H2A 109.5 . . ?
C23 Co1 C24 42.0(4) . . ?
C23 Co1 C20 109.1(10) . . ?
C24 Co1 C20 123.3(14) . . ?
C23 Co1 C25 69.6(5) . . ?
C24 Co1 C25 40.9(3) . . ?
C20 Co1 C25 158(2) . . ?
C23 Co1 C16 115.8(12) . . ?
C24 Co1 C16 154.1(17) . . ?
C20 Co1 C16 41.1(5) . . ?
C25 Co1 C16 160(2) . . ?
C23 Co1 C19 132.9(15) . . ?
C24 Co1 C19 114.4(6) . . ?
C20 Co1 C19 41.1(4) . . ?
C25 Co1 C19 123.1(16) . . ?
C16 Co1 C19 68.6(6) . . ?
C23 Co1 C17 147.2(14) . . ?
C24 Co1 C17 164.8(17) . . ?
C20 Co1 C17 69.2(4) . . ?
C25 Co1 C17 124.4(15) . . ?
C16 Co1 C17 40.9(4) . . ?
C19 Co1 C17 68.4(4) . . ?
C23 Co1 C22 40.9(4) . . ?
C24 Co1 C22 69.1(4) . . ?
C20 Co1 C22 125.7(19) . . ?
C25 Co1 C22 68.5(4) . . ?
C16 Co1 C22 102.4(10) . . ?
C19 Co1 C22 167(2) . . ?
C17 Co1 C22 111.8(9) . . ?
C23 Co1 C18 171.6(16) . . ?
C24 Co1 C18 131.8(13) . . ?
C20 Co1 C18 68.7(6) . . ?
C25 Co1 C18 109.2(10) . . ?
C16 Co1 C18 68.3(4) . . ?
C19 Co1 C18 40.3(5) . . ?
C17 Co1 C18 40.5(4) . . ?
C22 Co1 C18 147.1(15) . . ?
C23 Co1 C21 68.1(4) . . ?
C24 Co1 C21 67.9(5) . . ?
C20 Co1 C21 161(2) . . ?
C25 Co1 C21 40.2(4) . . ?
C16 Co1 C21 121.9(18) . . ?
C19 Co1 C21 153(2) . . ?
C17 Co1 C21 102.6(8) . . ?
C22 Co1 C21 39.9(4) . . ?
C18 Co1 C21 116.8(13) . . ?
C20 C16 C17 108.3(7) . . ?
C20 C16 Co1 68.5(11) . . ?
C17 C16 Co1 70.4(12) . . ?
C20 C16 H16 125.8 . . ?
C17 C16 H16 125.9 . . ?
Co1 C16 H16 126.8 . . ?
C16 C17 C18 107.5(7) . . ?
C16 C17 Co1 68.7(13) . . ?
C18 C17 Co1 70.6(14) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 H17 126.3 . . ?
Co1 C17 H17 126.0 . . ?
C19 C18 C17 107.8(7) . . ?
C19 C18 Co1 68.6(11) . . ?
C17 C18 Co1 68.8(13) . . ?
C19 C18 H18 126.1 . . ?
C17 C18 H18 126.1 . . ?
Co1 C18 H18 128.0 . . ?
C18 C19 C20 108.4(7) . . ?
C18 C19 Co1 71.1(13) . . ?
C20 C19 Co1 68.0(10) . . ?
C18 C19 H19 125.8 . . ?
C20 C19 H19 125.8 . . ?
Co1 C19 H19 126.6 . . ?
C16 C20 C19 107.9(7) . . ?
C16 C20 Co1 70.4(13) . . ?
C19 C20 Co1 70.9(11) . . ?
C16 C20 H20 126.1 . . ?
C19 C20 H20 126.0 . . ?
Co1 C20 H20 126.0 . . ?
C25 C21 C22 107.6(7) . . ?
C25 C21 Co1 66.5(9) . . ?
C22 C21 Co1 68.3(10) . . ?
C25 C21 H21 126.2 . . ?
C22 C21 H21 126.2 . . ?
Co1 C21 H21 130.6 . . ?
C23 C22 C21 107.6(7) . . ?
C23 C22 Co1 66.3(11) . . ?
C21 C22 Co1 71.8(10) . . ?
C23 C22 H22 126.2 . . ?
C21 C22 H22 126.2 . . ?
Co1 C22 H22 127.1 . . ?
C22 C23 C24 108.2(7) . . ?
C22 C23 Co1 72.8(11) . . ?
C24 C23 Co1 69.1(9) . . ?
C22 C23 H23 125.9 . . ?
C24 C23 H23 125.9 . . ?
Co1 C23 H23 123.8 . . ?
C25 C24 C23 108.3(7) . . ?
C25 C24 Co1 71.1(10) . . ?
C23 C24 Co1 68.9(10) . . ?
C25 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
Co1 C24 H24 125.9 . . ?
C24 C25 C21 108.3(7) . . ?
C24 C25 Co1 68.0(9) . . ?
C21 C25 Co1 73.3(10) . . ?
C24 C25 H25 125.9 . . ?
C21 C25 H25 125.9 . . ?
Co1 C25 H25 124.4 . . ?
C13 Co2 C7 130.9(13) . . ?
C13 Co2 C11 69.0(12) . . ?
C7 Co2 C11 123.0(9) . . ?
C13 Co2 C8 105.6(13) . . ?
C7 Co2 C8 41.5(6) . . ?
C11 Co2 C8 154.9(9) . . ?
C13 Co2 C10 144.3(15) . . ?
C7 Co2 C10 69.7(11) . . ?
C11 Co2 C10 129.5(12) . . ?
C8 Co2 C10 69.5(10) . . ?
C13 Co2 C15 68.5(11) . . ?
C7 Co2 C15 154.1(8) . . ?
C11 Co2 C15 40.6(6) . . ?
C8 Co2 C15 162.0(6) . . ?
C10 Co2 C15 104.8(12) . . ?
C13 Co2 C6 171.8(14) . . ?
C7 Co2 C6 41.0(7) . . ?
C11 Co2 C6 113.0(14) . . ?
C8 Co2 C6 69.0(11) . . ?
C10 Co2 C6 40.9(8) . . ?
C15 Co2 C6 118.5(11) . . ?
C13 Co2 C12 40.5(8) . . ?
C7 Co2 C12 114.4(13) . . ?
C11 Co2 C12 40.3(7) . . ?
C8 Co2 C12 120.0(11) . . ?
C10 Co2 C12 169.8(13) . . ?
C15 Co2 C12 67.3(10) . . ?
C6 Co2 C12 136.1(16) . . ?
C13 Co2 C14 40.3(7) . . ?
C7 Co2 C14 166.0(9) . . ?
C11 Co2 C14 67.4(10) . . ?
C8 Co2 C14 125.0(8) . . ?
C10 Co2 C14 112.1(13) . . ?
C15 Co2 C14 39.9(6) . . ?
C6 Co2 C14 147.9(13) . . ?
C12 Co2 C14 66.4(11) . . ?
C13 Co2 C9 112.6(13) . . ?
C7 Co2 C9 68.6(10) . . ?
C11 Co2 C9 164.4(9) . . ?
C8 Co2 C9 40.6(6) . . ?
C10 Co2 C9 40.7(7) . . ?
C15 Co2 C9 124.4(8) . . ?
C6 Co2 C9 67.8(11) . . ?
C12 Co2 C9 149.0(12) . . ?
C14 Co2 C9 103.2(9) . . ?
C7 C6 C10 107.8(8) . . ?
C7 C6 Co2 67.7(17) . . ?
C10 C6 Co2 68.5(18) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Co2 C6 H6 129.4 . . ?
C6 C7 C8 108.1(8) . . ?
C6 C7 Co2 71.3(19) . . ?
C8 C7 Co2 69.5(13) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Co2 C7 H7 124.8 . . ?
C9 C8 C7 107.9(8) . . ?
C9 C8 Co2 72.0(13) . . ?
C7 C8 Co2 68.9(13) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Co2 C8 H8 124.6 . . ?
C8 C9 C10 108.0(8) . . ?
C8 C9 Co2 67.3(12) . . ?
C10 C9 Co2 67.7(17) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Co2 C9 H9 130.5 . . ?
C9 C10 C6 107.8(8) . . ?
C9 C10 Co2 71.6(16) . . ?
C6 C10 Co2 70.6(18) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Co2 C10 H10 123.3 . . ?
C15 C11 C12 107.8(8) . . ?
C15 C11 Co2 70.4(13) . . ?
C12 C11 Co2 71.9(17) . . ?
C15 C11 H11 126.1 . . ?
C12 C11 H11 126.1 . . ?
Co2 C11 H11 123.3 . . ?
C11 C12 C13 107.8(8) . . ?
C11 C12 Co2 67.8(16) . . ?
C13 C12 Co2 67(2) . . ?
C11 C12 H12 126.1 . . ?
C13 C12 H12 126.1 . . ?
Co2 C12 H12 130.4 . . ?
C14 C13 C12 107.5(9) . . ?
C14 C13 Co2 72.8(19) . . ?
C12 C13 Co2 72.3(18) . . ?
C14 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
Co2 C13 H13 120.5 . . ?
C15 C14 C13 108.0(8) . . ?
C15 C14 Co2 68.3(13) . . ?
C13 C14 Co2 67(2) . . ?
C15 C14 H14 126.0 . . ?
C13 C14 H14 126.0 . . ?
Co2 C14 H14 130.3 . . ?
C14 C15 C11 108.1(8) . . ?
C14 C15 Co2 71.9(14) . . ?
C11 C15 Co2 69.0(13) . . ?
C14 C15 H15 126.0 . . ?
C11 C15 H15 126.0 . . ?
Co2 C15 H15 124.8 . . ?

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
C3 N2 C1 N1 -0.5(3) . . . . ?
In1 N2 C1 N1 172.9(2) . . . . ?
C2 N1 C1 N2 0.4(3) . . . . ?
In1 N1 C1 N2 -174.67(19) 151_566 . . . ?
C1 N1 C2 C3 -0.2(3) . . . . ?
In1 N1 C2 C3 175.05(19) 151_566 . . . ?
C1 N1 C2 C5 178.9(3) . . . . ?
In1 N1 C2 C5 -5.9(4) 151_566 . . . ?
C1 N2 C3 C2 0.3(3) . . . . ?
In1 N2 C3 C2 -175.0(2) . . . . ?
C1 N2 C3 C4 -178.7(3) . . . . ?
In1 N2 C3 C4 6.0(3) . . . . ?
N1 C2 C3 N2 -0.1(4) . . . . ?
C5 C2 C3 N2 -179.0(3) . . . . ?
N1 C2 C3 C4 178.7(3) . . . . ?
C5 C2 C3 C4 -0.3(6) . . . . ?
In1 O3 C4 O4B -167(2) . . . . ?
In1 O3 C4 O4A 169(4) . . . . ?
In1 O3 C4 C3 3.2(4) . . . . ?
N2 C3 C4 O3 -6.3(4) . . . . ?
C2 C3 C4 O3 175.0(3) . . . . ?
N2 C3 C4 O4B 165.2(19) . . . . ?
C2 C3 C4 O4B -14(2) . . . . ?
N2 C3 C4 O4A -173(4) . . . . ?
C2 C3 C4 O4A 8(4) . . . . ?
C3 C2 C5 O1 -176.3(3) . . . . ?
N1 C2 C5 O1 4.9(5) . . . . ?
C3 C2 C5 O2A -8(4) . . . . ?
N1 C2 C5 O2A 173(4) . . . . ?
C3 C2 C5 O2B 13(2) . . . . ?
N1 C2 C5 O2B -166(2) . . . . ?
C20 C16 C17 C18 -2.1(18) . . . . ?
Co1 C16 C17 C18 -60.2(14) . . . . ?
C20 C16 C17 Co1 58.1(17) . . . . ?
C16 C17 C18 C19 1.4(17) . . . . ?
Co1 C17 C18 C19 -57.6(17) . . . . ?
C16 C17 C18 Co1 59.0(13) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
Co1 C18 C19 C20 -58.0(14) . . . . ?
C17 C18 C19 Co1 57.8(18) . . . . ?
C17 C16 C20 C19 2(3) . . . . ?
Co1 C16 C20 C19 61.3(13) . . . . ?
C17 C16 C20 Co1 -59.3(18) . . . . ?
C18 C19 C20 C16 -1(3) . . . . ?
Co1 C19 C20 C16 -61.0(15) . . . . ?
C18 C19 C20 Co1 59.9(16) . . . . ?
C25 C21 C22 C23 -2.1(14) . . . . ?
Co1 C21 C22 C23 -56.8(11) . . . . ?
C25 C21 C22 Co1 54.7(13) . . . . ?
C21 C22 C23 C24 -0.1(16) . . . . ?
Co1 C22 C23 C24 -60.3(13) . . . . ?
C21 C22 C23 Co1 60.3(11) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
Co1 C23 C24 C25 -60.4(13) . . . . ?
C22 C23 C24 Co1 62.7(15) . . . . ?
C23 C24 C25 C21 -4(2) . . . . ?
Co1 C24 C25 C21 -62.6(14) . . . . ?
C23 C24 C25 Co1 59.1(13) . . . . ?
C22 C21 C25 C24 3(2) . . . . ?
Co1 C21 C25 C24 59.3(13) . . . . ?
C22 C21 C25 Co1 -55.8(13) . . . . ?
C10 C6 C7 C8 -3(4) . . . . ?
Co2 C6 C7 C8 -60(2) . . . . ?
C10 C6 C7 Co2 57(3) . . . . ?
C6 C7 C8 C9 -1(3) . . . . ?
Co2 C7 C8 C9 -61.8(18) . . . . ?
C6 C7 C8 Co2 61(3) . . . . ?
C7 C8 C9 C10 4(3) . . . . ?
Co2 C8 C9 C10 -55(2) . . . . ?
C7 C8 C9 Co2 59.9(18) . . . . ?
C8 C9 C10 C6 -6(4) . . . . ?
Co2 C9 C10 C6 -62(3) . . . . ?
C8 C9 C10 Co2 55.2(19) . . . . ?
C7 C6 C10 C9 6(4) . . . . ?
Co2 C6 C10 C9 62(2) . . . . ?
C7 C6 C10 Co2 -56(3) . . . . ?
C15 C11 C12 C13 -6(4) . . . . ?
Co2 C11 C12 C13 55(3) . . . . ?
C15 C11 C12 Co2 -62(2) . . . . ?
C11 C12 C13 C14 9(4) . . . . ?
Co2 C12 C13 C14 65(3) . . . . ?
C11 C12 C13 Co2 -56(2) . . . . ?
C12 C13 C14 C15 -8(4) . . . . ?
Co2 C13 C14 C15 56(2) . . . . ?
C12 C13 C14 Co2 -64(3) . . . . ?
C13 C14 C15 C11 5(4) . . . . ?
Co2 C14 C15 C11 59.8(18) . . . . ?
C13 C14 C15 Co2 -55(3) . . . . ?
C12 C11 C15 C14 1(3) . . . . ?
Co2 C11 C15 C14 -61.6(19) . . . . ?
C12 C11 C15 Co2 63(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2B^a H2B^a O4B^a 0.84 1.66 2.50(3) 173.5 . yes
O2A^b H2A^b O4A^b 0.84 1.69 2.52(5) 168.0 . yes

_refine_diff_density_max         0.371
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.062

