# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_22ma03
_database_code_depnum_ccdc_archive 'CCDC 2253457'
loop_
_audit_author_name
_audit_author_address
'Ilya Yakushev'
;Kurnakov Institute of general and inorganic chemistry, RAS
Russia
;
_audit_update_record             
;
2023-04-02 deposited with the CCDC.	2023-07-18 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         'C37 H16 In Mn N8 O5, C20 H30 Cr, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C69 H54 Cl4 Cr In Mn N8 O5'
_chemical_formula_weight         1438.76

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
Mn Mn 0.3368 0.7283 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.0873(4)
_cell_length_b                   13.0873(4)
_cell_length_c                   36.3217(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6221.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.39

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             2920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.970
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            245941
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9542
_reflns_number_gt                8723
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0445P)²+3.6884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 
;
 Flack x determined using 3519 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9542
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.81876(2) 0.81876(2) 0.500000 0.02010(7) Uani 1 2 d S T P . .
Mn1 Mn 0.96192(4) 0.96192(4) 0.500000 0.02556(13) Uani 1 2 d S T P . .
O1 O 1.1212(2) 1.1212(2) 0.500000 0.0558(12) Uani 1 2 d S T P . .
O2 O 1.1103(3) 0.7949(3) 0.51309(9) 0.0540(9) Uani 1 1 d . . . . .
O3 O 0.9642(3) 0.9085(3) 0.42033(8) 0.0474(7) Uani 1 1 d . . . . .
N1 N 0.66368(18) 0.87975(19) 0.50289(7) 0.0229(4) Uani 1 1 d . . . . .
N2 N 0.6206(2) 0.8880(2) 0.43741(7) 0.0238(5) Uani 1 1 d . . . . .
N3 N 0.7676(2) 0.7774(2) 0.44498(6) 0.0231(5) Uani 1 1 d . . . . .
N4 N 0.8892(2) 0.6440(2) 0.42997(7) 0.0251(5) Uani 1 1 d . . . . .
C1 C 1.0598(3) 1.0598(3) 0.500000 0.0368(10) Uani 1 2 d S T P . .
C2 C 1.0536(3) 0.8568(3) 0.50820(9) 0.0353(8) Uani 1 1 d . . . . .
C3 C 0.9636(3) 0.9293(3) 0.45070(10) 0.0330(7) Uani 1 1 d . . . . .
C4 C 0.6165(2) 0.9108(2) 0.53494(8) 0.0236(6) Uani 1 1 d . . . . .
C5 C 0.5233(3) 0.9619(2) 0.52546(9) 0.0260(6) Uani 1 1 d . . . . .
C6 C 0.4445(3) 1.0036(3) 0.54671(10) 0.0313(7) Uani 1 1 d . . . . .
H6 H 0.450040 1.007126 0.572761 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3584(3) 1.0395(3) 0.52897(11) 0.0358(8) Uani 1 1 d . . . . .
H7 H 0.304147 1.067950 0.542995 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3500(3) 1.0346(3) 0.49020(10) 0.0334(7) Uani 1 1 d . . . . .
H8 H 0.289600 1.058866 0.478599 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4280(3) 0.9951(3) 0.46893(10) 0.0294(7) Uani 1 1 d . . . . .
H9 H 0.422498 0.992584 0.442869 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5151(2) 0.9591(2) 0.48685(9) 0.0243(6) Uani 1 1 d . . . . .
C11 C 0.6040(2) 0.9078(2) 0.47348(8) 0.0232(6) Uani 1 1 d . . . . .
C12 C 0.6937(2) 0.8282(2) 0.42519(8) 0.0232(6) Uani 1 1 d . . . . .
C13 C 0.7029(2) 0.7986(2) 0.38638(8) 0.0240(6) Uani 1 1 d . . . . .
C14 C 0.6423(3) 0.8226(3) 0.35612(8) 0.0289(6) Uani 1 1 d . . . . .
H14 H 0.585951 0.867961 0.358067 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6685(3) 0.7766(3) 0.32280(9) 0.0345(7) Uani 1 1 d . . . . .
H15 H 0.628937 0.790974 0.301484 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7513(3) 0.7102(3) 0.32005(9) 0.0358(8) Uani 1 1 d . . . . .
H16 H 0.767324 0.680550 0.296889 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8110(3) 0.6865(3) 0.35048(8) 0.0328(7) Uani 1 1 d . . . . .
H17 H 0.867695 0.641521 0.348558 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7844(3) 0.7312(2) 0.38396(8) 0.0254(6) Uani 1 1 d . . . . .
C19 C 0.8227(3) 0.7150(2) 0.42148(8) 0.0242(5) Uani 1 1 d . . . . .
Cr1 Cr 0.46338(4) 0.46338(4) 0.500000 0.02656(14) Uani 1 2 d S T P . .
C20 C 0.4213(3) 0.5981(3) 0.53273(10) 0.0380(8) Uani 1 1 d . . . . .
C21 C 0.4284(5) 0.7062(3) 0.51838(15) 0.0607(14) Uani 1 1 d . . . . .
H21A H 0.497703 0.718983 0.509220 0.091 Uiso 1 1 calc R U . . .
H21B H 0.412937 0.754276 0.538319 0.091 Uiso 1 1 calc R U . . .
H21C H 0.379273 0.715632 0.498315 0.091 Uiso 1 1 calc R U . . .
C22 C 0.4987(3) 0.5431(3) 0.55179(11) 0.0417(9) Uani 1 1 d . . . . .
C23 C 0.6024(4) 0.5820(5) 0.56290(15) 0.0680(16) Uani 1 1 d . . . . .
H23A H 0.648609 0.524041 0.566714 0.102 Uiso 1 1 calc R U . . .
H23B H 0.596470 0.621149 0.585795 0.102 Uiso 1 1 calc R U . . .
H23C H 0.629592 0.626077 0.543419 0.102 Uiso 1 1 calc R U . . .
C24 C 0.4596(3) 0.4441(3) 0.56033(9) 0.0336(7) Uani 1 1 d . . . . .
C25 C 0.5136(4) 0.3629(4) 0.58131(12) 0.0481(11) Uani 1 1 d . . . . .
H25A H 0.493964 0.295770 0.571653 0.072 Uiso 1 1 calc R U . . .
H25B H 0.494720 0.367343 0.607376 0.072 Uiso 1 1 calc R U . . .
H25C H 0.587533 0.371998 0.578739 0.072 Uiso 1 1 calc R U . . .
C26 C 0.3579(3) 0.4391(3) 0.54636(9) 0.0289(6) Uani 1 1 d . . . . .
C27 C 0.2879(3) 0.3502(3) 0.55005(11) 0.0393(8) Uani 1 1 d . . . . .
H27A H 0.244365 0.345524 0.528159 0.059 Uiso 1 1 calc R U . . .
H27B H 0.245020 0.359029 0.571948 0.059 Uiso 1 1 calc R U . . .
H27C H 0.328068 0.287336 0.552492 0.059 Uiso 1 1 calc R U . . .
C28 C 0.3345(3) 0.5338(3) 0.52930(9) 0.0311(7) Uani 1 1 d . . . . .
C29 C 0.2358(3) 0.5618(3) 0.51124(11) 0.0401(9) Uani 1 1 d . . . . .
H29A H 0.248481 0.612910 0.492038 0.060 Uiso 1 1 calc R U . . .
H29B H 0.189029 0.590226 0.529663 0.060 Uiso 1 1 calc R U . . .
H29C H 0.205155 0.500812 0.500174 0.060 Uiso 1 1 calc R U . . .
Cl1S Cl 0.39375(12) 0.56123(14) 0.64494(4) 0.0748(5) Uani 1 1 d . . . . .
Cl2S Cl 0.41550(12) 0.78864(13) 0.61635(5) 0.0742(4) Uani 1 1 d . . . . .
C1S C 0.2921(3) 0.6229(4) 0.62494(11) 0.0469(10) Uani 1 1 d . . . . .
C2S C 0.3005(4) 0.7228(4) 0.61275(12) 0.0500(11) Uani 1 1 d . . . . .
C3S C 0.2177(5) 0.7718(5) 0.59748(14) 0.0628(13) Uani 1 1 d . . . . .
H3S H 0.222966 0.840248 0.588960 0.075 Uiso 1 1 calc R U . . .
C4S C 0.1266(4) 0.7186(5) 0.59487(14) 0.0633(15) Uani 1 1 d . . . . .
H4S H 0.068304 0.751841 0.584891 0.076 Uiso 1 1 calc R U . . .
C5S C 0.1184(4) 0.6192(5) 0.60632(12) 0.0539(12) Uani 1 1 d . . . . .
H5S H 0.054865 0.584530 0.604116 0.065 Uiso 1 1 calc R U . . .
C6S C 0.1989(4) 0.5708(4) 0.62052(13) 0.0576(12) Uani 1 1 d . . . . .
H6S H 0.193272 0.501144 0.627656 0.069 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
In1 N3 2.176(2) 7_556 ?
In1 N3 2.176(2) . ?
In1 N1 2.183(2) . ?
In1 N1 2.183(2) 7_556 ?
In1 Mn1 2.6498(7) . ?
Mn1 C1 1.811(5) . ?
Mn1 C3 1.841(4) 7_556 ?
Mn1 C3 1.841(4) . ?
Mn1 C2 1.849(4) . ?
Mn1 C2 1.849(4) 7_556 ?
O1 C1 1.136(6) . ?
O2 C2 1.113(5) . ?
O3 C3 1.136(5) . ?
N1 C11 1.373(4) . ?
N1 C4 1.379(4) . ?
N2 C12 1.314(4) . ?
N2 C11 1.353(4) . ?
N3 C12 1.376(4) . ?
N3 C19 1.385(4) . ?
N4 C19 1.310(4) . ?
N4 C4 1.354(4) 7_556 ?
C4 C5 1.433(5) . ?
C5 C6 1.400(5) . ?
C5 C10 1.407(5) . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.428(4) . ?
C12 C13 1.467(4) . ?
C13 C18 1.387(5) . ?
C13 C14 1.391(4) . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.467(4) . ?
Cr1 C20 2.196(4) . ?
Cr1 C20 2.196(4) 7_556 ?
Cr1 C28 2.197(3) 7_556 ?
Cr1 C28 2.197(3) . ?
Cr1 C26 2.200(3) 7_556 ?
Cr1 C26 2.200(3) . ?
Cr1 C22 2.200(4) 7_556 ?
Cr1 C22 2.200(4) . ?
Cr1 C24 2.206(3) 7_556 ?
Cr1 C24 2.206(3) . ?
C20 C28 1.419(5) . ?
C20 C22 1.422(6) . ?
C20 C21 1.511(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.427(6) . ?
C22 C23 1.504(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.425(5) . ?
C24 C25 1.487(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.420(5) . ?
C26 C27 1.487(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.495(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Cl1S C1S 1.717(5) . ?
Cl2S C2S 1.740(5) . ?
C1S C2S 1.384(7) . ?
C1S C6S 1.408(7) . ?
C2S C3S 1.375(7) . ?
C3S C4S 1.384(9) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.370(9) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.333(8) . ?
C5S H5S 0.9500 . ?
C6S H6S 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
N3 In1 N3 133.65(13) 7_556 . ?
N3 In1 N1 80.64(10) 7_556 . ?
N3 In1 N1 81.30(10) . . ?
N3 In1 N1 81.31(10) 7_556 7_556 ?
N3 In1 N1 80.64(10) . 7_556 ?
N1 In1 N1 133.00(13) . 7_556 ?
N3 In1 Mn1 113.18(7) 7_556 . ?
N3 In1 Mn1 113.17(7) . . ?
N1 In1 Mn1 113.50(6) . . ?
N1 In1 Mn1 113.50(6) 7_556 . ?
C1 Mn1 C3 98.94(12) . 7_556 ?
C1 Mn1 C3 98.94(12) . . ?
C3 Mn1 C3 162.1(2) 7_556 . ?
C1 Mn1 C2 93.85(13) . . ?
C3 Mn1 C2 90.16(16) 7_556 . ?
C3 Mn1 C2 88.64(15) . . ?
C1 Mn1 C2 93.85(13) . 7_556 ?
C3 Mn1 C2 88.64(15) 7_556 7_556 ?
C3 Mn1 C2 90.16(16) . 7_556 ?
C2 Mn1 C2 172.3(3) . 7_556 ?
C1 Mn1 In1 180.00(3) . . ?
C3 Mn1 In1 81.06(12) 7_556 . ?
C3 Mn1 In1 81.06(12) . . ?
C2 Mn1 In1 86.15(13) . . ?
C2 Mn1 In1 86.15(13) 7_556 . ?
C11 N1 C4 108.9(3) . . ?
C11 N1 In1 126.1(2) . . ?
C4 N1 In1 124.4(2) . . ?
C12 N2 C11 123.9(3) . . ?
C12 N3 C19 109.2(2) . . ?
C12 N3 In1 125.2(2) . . ?
C19 N3 In1 123.5(2) . . ?
C19 N4 C4 123.3(3) . 7_556 ?
O1 C1 Mn1 180.0(4) . . ?
O2 C2 Mn1 178.7(4) . . ?
O3 C3 Mn1 179.4(4) . . ?
N4 C4 N1 127.9(3) 7_556 . ?
N4 C4 C5 123.3(3) 7_556 . ?
N1 C4 C5 108.4(3) . . ?
C6 C5 C10 120.2(3) . . ?
C6 C5 C4 132.6(3) . . ?
C10 C5 C4 107.0(3) . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
C9 C10 C5 121.2(3) . . ?
C9 C10 C11 131.8(3) . . ?
C5 C10 C11 106.8(3) . . ?
N2 C11 N1 127.7(3) . . ?
N2 C11 C10 123.3(3) . . ?
N1 C11 C10 108.9(3) . . ?
N2 C12 N3 128.6(3) . . ?
N2 C12 C13 122.8(3) . . ?
N3 C12 C13 108.4(3) . . ?
C18 C13 C14 122.1(3) . . ?
C18 C13 C12 107.0(3) . . ?
C14 C13 C12 130.8(3) . . ?
C13 C14 C15 116.7(3) . . ?
C13 C14 H14 121.7 . . ?
C15 C14 H14 121.7 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 117.4(3) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
C13 C18 C17 120.9(3) . . ?
C13 C18 C19 107.2(3) . . ?
C17 C18 C19 131.6(3) . . ?
N4 C19 N3 128.3(3) . . ?
N4 C19 C18 123.2(3) . . ?
N3 C19 C18 108.0(3) . . ?
C20 Cr1 C20 134.0(2) . 7_556 ?
C20 Cr1 C28 169.58(15) . 7_556 ?
C20 Cr1 C28 37.69(14) 7_556 7_556 ?
C20 Cr1 C28 37.69(14) . . ?
C20 Cr1 C28 169.58(15) 7_556 . ?
C28 Cr1 C28 151.50(19) 7_556 . ?
C20 Cr1 C26 151.81(15) . 7_556 ?
C20 Cr1 C26 62.92(14) 7_556 7_556 ?
C28 Cr1 C26 37.67(13) 7_556 7_556 ?
C28 Cr1 C26 121.52(13) . 7_556 ?
C20 Cr1 C26 62.92(14) . . ?
C20 Cr1 C26 151.81(15) 7_556 . ?
C28 Cr1 C26 121.52(13) 7_556 . ?
C28 Cr1 C26 37.67(13) . . ?
C26 Cr1 C26 113.84(19) 7_556 . ?
C20 Cr1 C22 114.40(15) . 7_556 ?
C20 Cr1 C22 37.74(16) 7_556 7_556 ?
C28 Cr1 C22 63.13(15) 7_556 7_556 ?
C28 Cr1 C22 133.65(15) . 7_556 ?
C26 Cr1 C22 63.01(14) 7_556 7_556 ?
C26 Cr1 C22 169.17(15) . 7_556 ?
C20 Cr1 C22 37.74(16) . . ?
C20 Cr1 C22 114.40(15) 7_556 . ?
C28 Cr1 C22 133.65(15) 7_556 . ?
C28 Cr1 C22 63.13(15) . . ?
C26 Cr1 C22 169.17(15) 7_556 . ?
C26 Cr1 C22 63.00(14) . . ?
C22 Cr1 C22 122.1(2) 7_556 . ?
C20 Cr1 C24 121.80(15) . 7_556 ?
C20 Cr1 C24 63.15(15) 7_556 7_556 ?
C28 Cr1 C24 63.23(14) 7_556 7_556 ?
C28 Cr1 C24 113.76(14) . 7_556 ?
C26 Cr1 C24 37.75(13) 7_556 7_556 ?
C26 Cr1 C24 133.26(14) . 7_556 ?
C22 Cr1 C24 37.79(15) 7_556 7_556 ?
C22 Cr1 C24 152.09(16) . 7_556 ?
C20 Cr1 C24 63.15(15) . . ?
C20 Cr1 C24 121.80(15) 7_556 . ?
C28 Cr1 C24 113.76(14) 7_556 . ?
C28 Cr1 C24 63.23(14) . . ?
C26 Cr1 C24 133.26(14) 7_556 . ?
C26 Cr1 C24 37.75(13) . . ?
C22 Cr1 C24 152.09(16) 7_556 . ?
C22 Cr1 C24 37.79(15) . . ?
C24 Cr1 C24 168.92(19) 7_556 . ?
C28 C20 C22 108.2(3) . . ?
C28 C20 C21 125.1(4) . . ?
C22 C20 C21 126.7(4) . . ?
C28 C20 Cr1 71.2(2) . . ?
C22 C20 Cr1 71.3(2) . . ?
C21 C20 Cr1 123.4(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C24 108.0(3) . . ?
C20 C22 C23 127.0(4) . . ?
C24 C22 C23 124.9(5) . . ?
C20 C22 Cr1 71.0(2) . . ?
C24 C22 Cr1 71.33(19) . . ?
C23 C22 Cr1 125.4(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C22 107.4(3) . . ?
C26 C24 C25 126.3(4) . . ?
C22 C24 C25 126.2(4) . . ?
C26 C24 Cr1 70.90(18) . . ?
C22 C24 Cr1 70.9(2) . . ?
C25 C24 Cr1 125.5(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C24 108.4(3) . . ?
C28 C26 C27 126.1(3) . . ?
C24 C26 C27 125.4(3) . . ?
C28 C26 Cr1 71.03(19) . . ?
C24 C26 Cr1 71.36(19) . . ?
C27 C26 Cr1 124.7(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 C26 107.9(3) . . ?
C20 C28 C29 125.8(4) . . ?
C26 C28 C29 126.4(3) . . ?
C20 C28 Cr1 71.1(2) . . ?
C26 C28 Cr1 71.3(2) . . ?
C29 C28 Cr1 123.6(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2S C1S C6S 119.3(4) . . ?
C2S C1S Cl1S 121.2(4) . . ?
C6S C1S Cl1S 119.5(4) . . ?
C3S C2S C1S 120.5(5) . . ?
C3S C2S Cl2S 118.7(4) . . ?
C1S C2S Cl2S 120.8(4) . . ?
C2S C3S C4S 118.1(6) . . ?
C2S C3S H3S 120.9 . . ?
C4S C3S H3S 120.9 . . ?
C5S C4S C3S 121.7(5) . . ?
C5S C4S H4S 119.2 . . ?
C3S C4S H4S 119.2 . . ?
C6S C5S C4S 120.4(5) . . ?
C6S C5S H5S 119.8 . . ?
C4S C5S H5S 119.8 . . ?
C5S C6S C1S 119.9(5) . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N1 C4 N4 172.6(3) . . . 7_556 ?
In1 N1 C4 N4 -16.4(4) . . . 7_556 ?
C11 N1 C4 C5 -0.7(3) . . . . ?
In1 N1 C4 C5 170.3(2) . . . . ?
N4 C4 C5 C6 2.8(6) 7_556 . . . ?
N1 C4 C5 C6 176.4(4) . . . . ?
N4 C4 C5 C10 -172.7(3) 7_556 . . . ?
N1 C4 C5 C10 1.0(4) . . . . ?
C10 C5 C6 C7 1.4(5) . . . . ?
C4 C5 C6 C7 -173.6(4) . . . . ?
C5 C6 C7 C8 -0.1(6) . . . . ?
C6 C7 C8 C9 -0.9(6) . . . . ?
C7 C8 C9 C10 0.7(6) . . . . ?
C8 C9 C10 C5 0.5(5) . . . . ?
C8 C9 C10 C11 174.6(3) . . . . ?
C6 C5 C10 C9 -1.6(5) . . . . ?
C4 C5 C10 C9 174.5(3) . . . . ?
C6 C5 C10 C11 -177.0(3) . . . . ?
C4 C5 C10 C11 -0.9(4) . . . . ?
C12 N2 C11 N1 7.2(5) . . . . ?
C12 N2 C11 C10 -169.5(3) . . . . ?
C4 N1 C11 N2 -177.0(3) . . . . ?
In1 N1 C11 N2 12.2(5) . . . . ?
C4 N1 C11 C10 0.1(3) . . . . ?
In1 N1 C11 C10 -170.7(2) . . . . ?
C9 C10 C11 N2 3.0(6) . . . . ?
C5 C10 C11 N2 177.7(3) . . . . ?
C9 C10 C11 N1 -174.3(3) . . . . ?
C5 C10 C11 N1 0.5(4) . . . . ?
C11 N2 C12 N3 -1.9(5) . . . . ?
C11 N2 C12 C13 172.7(3) . . . . ?
C19 N3 C12 N2 174.1(3) . . . . ?
In1 N3 C12 N2 -21.9(5) . . . . ?
C19 N3 C12 C13 -1.2(3) . . . . ?
In1 N3 C12 C13 162.8(2) . . . . ?
N2 C12 C13 C18 -176.7(3) . . . . ?
N3 C12 C13 C18 -1.1(3) . . . . ?
N2 C12 C13 C14 -0.9(5) . . . . ?
N3 C12 C13 C14 174.7(3) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?
C12 C13 C14 C15 -176.2(3) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C14 C13 C18 C17 1.8(5) . . . . ?
C12 C13 C18 C17 178.1(3) . . . . ?
C14 C13 C18 C19 -173.5(3) . . . . ?
C12 C13 C18 C19 2.7(4) . . . . ?
C16 C17 C18 C13 -1.5(5) . . . . ?
C16 C17 C18 C19 172.6(4) . . . . ?
C4 N4 C19 N3 3.7(5) 7_556 . . . ?
C4 N4 C19 C18 -167.6(3) 7_556 . . . ?
C12 N3 C19 N4 -169.4(3) . . . . ?
In1 N3 C19 N4 26.3(5) . . . . ?
C12 N3 C19 C18 2.9(3) . . . . ?
In1 N3 C19 C18 -161.4(2) . . . . ?
C13 C18 C19 N4 169.2(3) . . . . ?
C17 C18 C19 N4 -5.4(6) . . . . ?
C13 C18 C19 N3 -3.5(4) . . . . ?
C17 C18 C19 N3 -178.2(4) . . . . ?
C28 C20 C22 C24 -0.1(4) . . . . ?
C21 C20 C22 C24 179.8(4) . . . . ?
Cr1 C20 C22 C24 -62.1(3) . . . . ?
C28 C20 C22 C23 -177.6(4) . . . . ?
C21 C20 C22 C23 2.4(7) . . . . ?
Cr1 C20 C22 C23 120.5(4) . . . . ?
C28 C20 C22 Cr1 61.9(2) . . . . ?
C21 C20 C22 Cr1 -118.1(4) . . . . ?
C20 C22 C24 C26 0.0(4) . . . . ?
C23 C22 C24 C26 177.5(4) . . . . ?
Cr1 C22 C24 C26 -61.8(2) . . . . ?
C20 C22 C24 C25 -177.7(4) . . . . ?
C23 C22 C24 C25 -0.2(6) . . . . ?
Cr1 C22 C24 C25 120.5(4) . . . . ?
C20 C22 C24 Cr1 61.8(3) . . . . ?
C23 C22 C24 Cr1 -120.6(4) . . . . ?
C22 C24 C26 C28 0.1(4) . . . . ?
C25 C24 C26 C28 177.8(4) . . . . ?
Cr1 C24 C26 C28 -61.7(2) . . . . ?
C22 C24 C26 C27 -178.4(3) . . . . ?
C25 C24 C26 C27 -0.7(6) . . . . ?
Cr1 C24 C26 C27 119.8(4) . . . . ?
C22 C24 C26 Cr1 61.8(2) . . . . ?
C25 C24 C26 Cr1 -120.5(4) . . . . ?
C22 C20 C28 C26 0.2(4) . . . . ?
C21 C20 C28 C26 -179.7(4) . . . . ?
Cr1 C20 C28 C26 62.2(2) . . . . ?
C22 C20 C28 C29 179.6(3) . . . . ?
C21 C20 C28 C29 -0.3(6) . . . . ?
Cr1 C20 C28 C29 -118.4(3) . . . . ?
C22 C20 C28 Cr1 -62.0(3) . . . . ?
C21 C20 C28 Cr1 118.1(4) . . . . ?
C24 C26 C28 C20 -0.2(4) . . . . ?
C27 C26 C28 C20 178.3(3) . . . . ?
Cr1 C26 C28 C20 -62.1(2) . . . . ?
C24 C26 C28 C29 -179.6(3) . . . . ?
C27 C26 C28 C29 -1.1(6) . . . . ?
Cr1 C26 C28 C29 118.5(3) . . . . ?
C24 C26 C28 Cr1 61.9(2) . . . . ?
C27 C26 C28 Cr1 -119.6(4) . . . . ?
C6S C1S C2S C3S 1.9(6) . . . . ?
Cl1S C1S C2S C3S -178.7(4) . . . . ?
C6S C1S C2S Cl2S -178.0(3) . . . . ?
Cl1S C1S C2S Cl2S 1.5(5) . . . . ?
C1S C2S C3S C4S 0.3(7) . . . . ?
Cl2S C2S C3S C4S -179.8(4) . . . . ?
C2S C3S C4S C5S -1.4(8) . . . . ?
C3S C4S C5S C6S 0.2(7) . . . . ?
C4S C5S C6S C1S 2.1(7) . . . . ?
C2S C1S C6S C5S -3.1(6) . . . . ?
Cl1S C1S C6S C5S 177.4(4) . . . . ?

_refine_diff_density_max         0.670
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_CoCO4InPc
_database_code_depnum_ccdc_archive 'CCDC 2263963'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid state physics RAS
Russia
;
_audit_update_record             
;
2023-05-18 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H16 N8 In, C4 O4 Co'
_chemical_formula_sum            'C36 H16 Co In N8 O4'
_chemical_formula_weight         798.32

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   10.382(5)
_cell_length_b                   10.695(5)
_cell_length_c                   14.477(5)
_cell_angle_alpha                109.710(5)
_cell_angle_beta                 90.014(5)
_cell_angle_gamma                94.330(5)
_cell_volume                     1508.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    8447
_cell_measurement_theta_min      2.4920
_cell_measurement_theta_max      28.2330

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    1.372
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_T_min  0.95376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_reflns_number            10812
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10812
_reflns_number_gt                9628
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0934P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10812
_refine_ls_number_parameters     445
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      29.586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
In In 0.43144(2) 0.18595(2) 0.79592(2) 0.01114(8) Uani 1 1 d . . . . .
N1 N 0.2763(2) 0.2020(2) 0.70125(18) 0.0136(5) Uani 1 1 d . . . . .
N2 N 0.2779(2) 0.2107(2) 0.90001(18) 0.0136(5) Uani 1 1 d . . . . .
N3 N 0.5346(2) 0.3235(2) 0.92514(18) 0.0135(5) Uani 1 1 d . . . . .
N4 N 0.5341(2) 0.3150(2) 0.72757(18) 0.0129(5) Uani 1 1 d . . . . .
N5 N 0.4004(2) 0.2713(2) 0.5805(2) 0.0151(6) Uani 1 1 d . . . . .
N6 N 0.0899(2) 0.1526(2) 0.78839(19) 0.0146(5) Uani 1 1 d . . . . .
N7 N 0.4031(2) 0.2857(2) 1.05375(19) 0.0142(6) Uani 1 1 d . . . . .
N8 N 0.7146(2) 0.4013(2) 0.84468(19) 0.0147(5) Uani 1 1 d . . . . .
C1 C 0.2926(3) 0.2262(3) 0.6141(2) 0.0130(5) Uani 1 1 d . . . . .
C2 C 0.1676(3) 0.2028(3) 0.5616(3) 0.0148(7) Uani 1 1 d . . . . .
C3 C 0.0771(3) 0.1699(3) 0.6240(2) 0.0143(6) Uani 1 1 d . . . . .
C4 C 0.1477(3) 0.1706(3) 0.7112(2) 0.0138(6) Uani 1 1 d . . . . .
C5 C 0.1483(3) 0.1751(3) 0.8746(2) 0.0137(5) Uani 1 1 d . . . . .
C6 C 0.0802(3) 0.1757(3) 0.9628(2) 0.0146(6) Uani 1 1 d . . . . .
C7 C 0.1705(3) 0.2144(3) 1.0403(3) 0.0136(7) Uani 1 1 d . . . . .
C8 C 0.2945(3) 0.2380(3) 0.9993(2) 0.0139(6) Uani 1 1 d . . . . .
C9 C 0.5119(3) 0.3272(3) 1.0193(2) 0.0143(6) Uani 1 1 d . . . . .
C10 C 0.6272(3) 0.3896(3) 1.0807(2) 0.0134(7) Uani 1 1 d . . . . .
C11 C 0.7168(3) 0.4239(3) 1.0189(2) 0.0159(6) Uani 1 1 d . . . . .
C12 C 0.6566(3) 0.3817(3) 0.9216(2) 0.0144(6) Uani 1 1 d . . . . .
C13 C 0.6574(3) 0.3739(3) 0.7574(2) 0.0137(6) Uani 1 1 d . . . . .
C14 C 0.7156(3) 0.4092(3) 0.6771(2) 0.0134(6) Uani 1 1 d . . . . .
C15 C 0.6245(3) 0.3721(3) 0.5995(3) 0.0140(6) Uani 1 1 d . . . . .
C16 C 0.5101(3) 0.3130(3) 0.6333(2) 0.0136(6) Uani 1 1 d . . . . .
C17 C 0.1299(3) 0.2101(3) 0.4719(2) 0.0166(7) Uani 1 1 d . . . . .
H17 H 0.1911 0.2324 0.4300 0.020 Uiso 1 1 calc R U . . .
C18 C 0.0002(3) 0.1839(3) 0.4456(2) 0.0195(6) Uani 1 1 d . . . . .
H18 H -0.0279 0.1871 0.3840 0.023 Uiso 1 1 calc R U . . .
C19 C -0.0915(3) 0.1527(3) 0.5079(2) 0.0169(7) Uani 1 1 d . . . . .
H19 H -0.1801 0.1358 0.4878 0.020 Uiso 1 1 calc R U . . .
C20 C -0.0546(3) 0.1463(3) 0.5979(3) 0.0149(7) Uani 1 1 d . . . . .
H20 H -0.1164 0.1265 0.6404 0.018 Uiso 1 1 calc R U . . .
C21 C -0.0515(3) 0.1496(3) 0.9771(3) 0.0173(7) Uani 1 1 d . . . . .
H21 H -0.1136 0.1251 0.9245 0.021 Uiso 1 1 calc R U . . .
C22 C -0.0862(3) 0.1615(4) 1.0728(3) 0.0193(8) Uani 1 1 d . . . . .
H22 H -0.1740 0.1427 1.0854 0.023 Uiso 1 1 calc R U . . .
C23 C 0.0044(3) 0.2003(3) 1.1502(2) 0.0216(7) Uani 1 1 d . . . . .
H23 H -0.0231 0.2079 1.2144 0.026 Uiso 1 1 calc R U . . .
C24 C 0.1345(3) 0.2281(3) 1.1355(2) 0.0179(6) Uani 1 1 d . . . . .
H24 H 0.1962 0.2553 1.1884 0.021 Uiso 1 1 calc R U . . .
C25 C 0.6575(3) 0.4177(3) 1.1803(2) 0.0190(7) Uani 1 1 d . . . . .
H25 H 0.5973 0.3954 1.2228 0.023 Uiso 1 1 calc R U . . .
C26 C 0.7789(3) 0.4796(3) 1.2143(2) 0.0188(6) Uani 1 1 d . . . . .
H26 H 0.8027 0.4985 1.2813 0.023 Uiso 1 1 calc R U . . .
C27 C 0.8678(3) 0.5150(3) 1.1526(2) 0.0188(7) Uani 1 1 d . . . . .
H27 H 0.9500 0.5574 1.1786 0.023 Uiso 1 1 calc R U . . .
C28 C 0.8373(3) 0.4892(4) 1.0543(3) 0.0159(7) Uani 1 1 d . . . . .
H28 H 0.8964 0.5150 1.0127 0.019 Uiso 1 1 calc R U . . .
C29 C 0.8364(3) 0.4731(3) 0.6700(3) 0.0166(7) Uani 1 1 d . . . . .
H29 H 0.8987 0.4988 0.7225 0.020 Uiso 1 1 calc R U . . .
C30 C 0.8612(4) 0.4969(4) 0.5831(3) 0.0186(8) Uani 1 1 d . . . . .
H30 H 0.9423 0.5394 0.5757 0.022 Uiso 1 1 calc R U . . .
C31 C 0.7690(3) 0.4598(3) 0.5056(2) 0.0196(7) Uani 1 1 d . . . . .
H31 H 0.7889 0.4776 0.4470 0.024 Uiso 1 1 calc R U . . .
C32 C 0.6494(3) 0.3975(3) 0.5134(2) 0.0178(6) Uani 1 1 d . . . . .
H32 H 0.5866 0.3730 0.4613 0.021 Uiso 1 1 calc R U . . .
Co Co 0.51620(3) -0.04831(4) 0.74200(3) 0.01338(10) Uani 1 1 d D . . . .
C33 C 0.35012(19) -0.0978(3) 0.7299(2) 0.0182(6) Uani 1 1 d D . . . .
O33 O 0.24021(18) -0.1379(2) 0.7194(2) 0.0284(5) Uani 1 1 d D . . . .
C34 C 0.5838(3) 0.0110(3) 0.86180(16) 0.0202(6) Uani 1 1 d D . . . .
O34 O 0.6284(2) 0.0345(2) 0.58455(17) 0.0285(5) Uani 1 1 d D . . . .
C35 C 0.5843(3) 0.0056(3) 0.64937(18) 0.0209(7) Uani 1 1 d D . . . .
O35 O 0.6276(2) 0.0425(2) 0.94116(17) 0.0288(5) Uani 1 1 d D . . . .
C36 C 0.5745(2) -0.20512(19) 0.7025(3) 0.010 Uiso 1 1 d D U . . .
O36 O 0.6135(2) -0.31353(19) 0.67926(18) 0.0222(5) Uani 1 1 d 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
In N2 2.163(2) . ?
In N1 2.168(3) . ?
In N3 2.172(2) . ?
In N4 2.172(2) . ?
In Co 2.5835(11) . ?
N1 C4 1.371(4) . ?
N1 C1 1.378(4) . ?
N2 C8 1.375(4) . ?
N2 C5 1.385(4) . ?
N3 C9 1.371(4) . ?
N3 C12 1.377(4) . ?
N4 C16 1.380(4) . ?
N4 C13 1.385(4) . ?
N5 C16 1.332(4) . ?
N5 C1 1.342(4) . ?
N6 C5 1.327(4) . ?
N6 C4 1.333(4) . ?
N7 C8 1.340(4) . ?
N7 C9 1.340(4) . ?
N8 C13 1.326(4) . ?
N8 C12 1.335(4) . ?
C1 C2 1.465(4) . ?
C2 C17 1.386(5) . ?
C2 C3 1.410(5) . ?
C3 C20 1.400(4) . ?
C3 C4 1.456(4) . ?
C5 C6 1.458(4) . ?
C6 C7 1.392(5) . ?
C6 C21 1.404(4) . ?
C7 C24 1.391(5) . ?
C7 C8 1.457(4) . ?
C9 C10 1.466(4) . ?
C10 C25 1.399(4) . ?
C10 C11 1.405(5) . ?
C11 C28 1.394(5) . ?
C11 C12 1.452(4) . ?
C13 C14 1.456(4) . ?
C14 C15 1.398(5) . ?
C14 C29 1.404(5) . ?
C15 C32 1.383(5) . ?
C15 C16 1.465(4) . ?
C17 C18 1.382(4) . ?
C18 C19 1.410(5) . ?
C19 C20 1.383(5) . ?
C21 C22 1.398(5) . ?
C22 C23 1.393(5) . ?
C23 C24 1.393(5) . ?
C25 C26 1.387(5) . ?
C26 C27 1.403(5) . ?
C27 C28 1.387(5) . ?
C29 C30 1.386(4) . ?
C30 C31 1.404(5) . ?
C31 C32 1.388(4) . ?
Co C36 1.736(2) . ?
Co C33 1.756(2) . ?
Co C35 1.758(2) . ?
Co C34 1.759(2) . ?
C33 O33 1.180(3) . ?
C34 O35 1.165(3) . ?
O34 C35 1.166(3) . ?
C36 O36 1.195(3) . ?

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 In N1 82.21(9) . . ?
N2 In N3 80.90(9) . . ?
N1 In N3 134.47(9) . . ?
N2 In N4 134.50(9) . . ?
N1 In N4 81.14(9) . . ?
N3 In N4 81.34(9) . . ?
N2 In Co 113.40(7) . . ?
N1 In Co 113.20(7) . . ?
N3 In Co 112.32(7) . . ?
N4 In Co 112.08(7) . . ?
C4 N1 C1 109.1(2) . . ?
C4 N1 In 125.1(2) . . ?
C1 N1 In 125.17(19) . . ?
C8 N2 C5 108.8(2) . . ?
C8 N2 In 125.45(19) . . ?
C5 N2 In 124.53(19) . . ?
C9 N3 C12 109.3(2) . . ?
C9 N3 In 124.27(19) . . ?
C12 N3 In 122.72(19) . . ?
C16 N4 C13 108.7(2) . . ?
C16 N4 In 124.83(18) . . ?
C13 N4 In 122.90(19) . . ?
C16 N5 C1 123.5(3) . . ?
C5 N6 C4 124.3(2) . . ?
C8 N7 C9 123.6(3) . . ?
C13 N8 C12 124.0(2) . . ?
N5 C1 N1 128.4(3) . . ?
N5 C1 C2 122.4(3) . . ?
N1 C1 C2 109.1(3) . . ?
C17 C2 C3 121.4(3) . . ?
C17 C2 C1 133.0(3) . . ?
C3 C2 C1 105.6(3) . . ?
C20 C3 C2 120.8(3) . . ?
C20 C3 C4 131.8(3) . . ?
C2 C3 C4 107.4(3) . . ?
N6 C4 N1 128.1(3) . . ?
N6 C4 C3 123.1(3) . . ?
N1 C4 C3 108.6(3) . . ?
N6 C5 N2 128.1(3) . . ?
N6 C5 C6 123.6(3) . . ?
N2 C5 C6 108.1(3) . . ?
C7 C6 C21 121.7(3) . . ?
C7 C6 C5 107.5(3) . . ?
C21 C6 C5 130.8(3) . . ?
C24 C7 C6 121.5(3) . . ?
C24 C7 C8 132.0(3) . . ?
C6 C7 C8 106.5(3) . . ?
N7 C8 N2 127.4(3) . . ?
N7 C8 C7 123.5(3) . . ?
N2 C8 C7 109.0(2) . . ?
N7 C9 N3 127.7(3) . . ?
N7 C9 C10 123.5(3) . . ?
N3 C9 C10 108.8(3) . . ?
C25 C10 C11 120.8(3) . . ?
C25 C10 C9 133.1(3) . . ?
C11 C10 C9 106.1(3) . . ?
C28 C11 C10 121.5(3) . . ?
C28 C11 C12 131.3(3) . . ?
C10 C11 C12 107.2(3) . . ?
N8 C12 N3 128.3(3) . . ?
N8 C12 C11 123.1(3) . . ?
N3 C12 C11 108.6(3) . . ?
N8 C13 N4 127.6(3) . . ?
N8 C13 C14 123.9(3) . . ?
N4 C13 C14 108.4(2) . . ?
C15 C14 C29 121.0(3) . . ?
C15 C14 C13 107.7(3) . . ?
C29 C14 C13 131.4(3) . . ?
C32 C15 C14 121.6(3) . . ?
C32 C15 C16 132.3(3) . . ?
C14 C15 C16 106.1(3) . . ?
N5 C16 N4 127.4(3) . . ?
N5 C16 C15 123.5(3) . . ?
N4 C16 C15 109.1(3) . . ?
C18 C17 C2 117.6(3) . . ?
C17 C18 C19 121.6(3) . . ?
C20 C19 C18 121.1(3) . . ?
C19 C20 C3 117.6(3) . . ?
C22 C21 C6 116.4(3) . . ?
C23 C22 C21 121.8(3) . . ?
C22 C23 C24 121.3(3) . . ?
C7 C24 C23 117.3(3) . . ?
C26 C25 C10 117.2(3) . . ?
C25 C26 C27 121.9(3) . . ?
C28 C27 C26 121.0(3) . . ?
C27 C28 C11 117.5(4) . . ?
C30 C29 C14 117.2(3) . . ?
C29 C30 C31 121.5(3) . . ?
C32 C31 C30 121.0(3) . . ?
C15 C32 C31 117.8(3) . . ?
C36 Co C33 98.51(13) . . ?
C36 Co C35 96.67(16) . . ?
C33 Co C35 116.82(15) . . ?
C36 Co C34 98.82(16) . . ?
C33 Co C34 116.75(15) . . ?
C35 Co C34 120.71(14) . . ?
C36 Co In 178.29(13) . . ?
C33 Co In 81.99(10) . . ?
C35 Co In 81.65(10) . . ?
C34 Co In 82.38(10) . . ?
O33 C33 Co 176.5(3) . . ?
O35 C34 Co 175.9(3) . . ?
O34 C35 Co 176.4(3) . . ?
O36 C36 Co 177.1(3) . . ?

_refine_diff_density_max         6.901
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.179

_shelxl_version_number           2013-2

# start Validation Reply Form
_vrf_PLAT094_CoCO4InPc           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.46 Report
RESPONSE: Crystal sample was twin in major part and contained minor 
multicrystalline part for it was carved from crystal splices. Major part of 
diffraction pattern was integrated as 2 component twin diffraction result. 
|Fhkl|2 data were disturbed partly by notcounted multicrystal diffraction. 
Refined twin components ratio was close to 52/48. The maxima of the residual 
electron density resemble a picture of the main structure rotated by 180 
degrees around the axis parallel to c-axis and passing trough (0.5, 0, 0).
But refinement of such configuration was unstable due to total low residual 
density. We believe that the ghost structure of the residual electron density 
is a result of biased value of the twin components ratio.  
;
_vrf_PLAT097_CoCO4InPc           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       6.90 eA-3  
RESPONSE: Crystal sample was twin in major part and contained minor 
multicrystalline part for it was carved from crystal splices. Major part of 
diffraction pattern was integrated as 2 component twin diffraction result. 
|Fhkl|2 data were disturbed partly by notcounted multicrystal diffraction. 
Refined twin components ratio was close to 52/48. The maxima of the residual 
electron density resemble a picture of the main structure rotated by 180 
degrees around the axis parallel to c-axis and passing trough (0.5, 0, 0).
But refinement of such configuration was unstable due to total low residual 
density. We believe that the ghost structure of the residual electron density 
is a result of biased value of the twin components ratio.
;
_vrf_PLAT201_CoCO4InPc           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Crystal sample was twin in major part and contained minor 
multicrystalline part for it was carved from crystal splices. Major part of 
diffraction pattern was integrated as 2 component twin diffraction result. 
|Fhkl|2 data were disturbed partly by notcounted multicrystal diffraction. 
Refined twin components ratio was close to 52/48. The maxima of the residual 
electron density resemble a picture of the main structure rotated by 180 
degrees around the axis parallel to c-axis and passing trough (0.5, 0, 0).
But refinement of such configuration was unstable due to total low residual 
density. We believe that the ghost structure of the residual electron density 
is a result of biased value of the twin components ratio.   
Isotropic C36 atom was used for this part of the structure is disturbed 
by heavy In atom of the notcounted ghost part. In case of notconstrained 
C36 residual density would be essentially less at the cost of unrelible 
ADP for C36. 
;
# end Validation Reply Form
