# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_BS_AC139
_database_code_depnum_ccdc_archive 'CCDC 1998743'
loop_
_audit_author_name
_audit_author_address
'BIPUL SARMA'
;Department of Chemical Sciences, Tezpur University, Sonitpur, Assam
India
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_vrf_PLAT035_BS_AC139            
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do!     
RESPONSE: This is a monoclinic Molybdenum dataset collected with BRUKER 
APEX II CCD diffractometer. Absolute configuration established by the 
structure determination (using rm or ad etc commands) of a compound
containing a chiral reference molecule of known absolute configuration
or established by anomalous dispersion effects in diffraction measurements
on the crystal is not possible in Mo K alfa X ray source. Therefore
absolute configuration is unknown from structure solution and an arbitrary
choice of enantiomer cannot be made. It could be possible with some regions
of reciprocal space those remain unaccessible to three circle goniometers,
especially at the high 2 Theta angles that are needed to collect
high resolution copper data. 
;

_vrf_PLAT417_BS_AC139            
;
PROBLEM Short Inter D-H..H-D       H3B..H14B .   1.88 Ang.  
                           x,y,z  =      1_555 Check
RESPONSE: Short non-bonding inter D-H..H-D contacts are related to
disordered or misplaced H-atoms. Hydrogens atoms H3B and H14B are
located from electron density maps, however DFIX command has been
used to fix its coordinates. Thus such intermolecular H...H
separation at 1.88 Angstroms between unit-occupancy H atoms
may be wrongly oriented.
;
_vrf_PLAT420_BS_AC139            
;
PROBLEM: D-H Without Acceptor O14 --H14B  .   Please Check      
RESPONSE: H14B is located from electron density map and
DFIX command is used to fix its coordinate. It is not appropriate
to locate the exact position of hydrogens in presence of heavy
metal atom. So H14B atom is likely to be be wrongly
oriented and missing an appropriate acceptor atom. 
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C15H25CoN5O6,2(NO3),2(H2O)
_chemical_formula_sum            'C15 H29 Co N7 O14'
_chemical_formula_weight         590.38

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   8.182(3)
_cell_length_b                   16.379(7)
_cell_length_c                   9.224(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.177(5)
_cell_angle_gamma                90
_cell_volume                     1234.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2815
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      23.75

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.777
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34374
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5388
_reflns_number_gt                4143
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.930
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0318P)²+0.6702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0092(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1651 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5388
_refine_ls_number_parameters     383
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_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
C1 C 1.0615(6) 1.0963(3) 0.9304(6) 0.0332(13) Uani 1 1 d . . . . .
C2 C 1.1896(7) 1.1517(4) 0.9450(7) 0.0409(15) Uani 1 1 d . . . . .
H2 H 1.1815 1.1978 1.0031 0.049 Uiso 1 1 calc R U . . .
C3 C 1.3296(7) 1.1370(4) 0.8716(7) 0.0448(16) Uani 1 1 d . . . . .
H3 H 1.4179 1.1727 0.8819 0.054 Uiso 1 1 calc R U . . .
C4 C 1.3381(7) 1.0687(4) 0.7822(7) 0.0407(15) Uani 1 1 d . . . . .
H4 H 1.4305 1.0586 0.7306 0.049 Uiso 1 1 calc R U . . .
C5 C 1.2060(6) 1.0164(3) 0.7725(6) 0.0334(13) Uani 1 1 d . . . . .
C6 C 0.9064(6) 1.1030(4) 1.0059(6) 0.0325(13) Uani 1 1 d . . . . .
C7 C 0.8668(8) 1.1757(4) 1.0929(8) 0.0513(18) Uani 1 1 d . . . . .
H7A H 0.9541 1.2147 1.0898 0.077 Uiso 1 1 calc R U . . .
H7B H 0.7670 1.1998 1.0537 0.077 Uiso 1 1 calc R U . . .
H7C H 0.8537 1.1596 1.1917 0.077 Uiso 1 1 calc R U . . .
C8 C 0.5889(6) 0.9613(3) 1.0139(6) 0.0335(14) Uani 1 1 d . . . . .
C9 C 0.4357(5) 0.9398(5) 1.0908(6) 0.0386(12) Uani 1 1 d . . . . .
H9 H 0.3792 0.9898 1.1177 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4851(9) 0.8918(5) 1.2250(8) 0.062(2) Uani 1 1 d . . . . .
H10A H 0.5552 0.9246 1.2884 0.093 Uiso 1 1 calc R U . . .
H10B H 0.3892 0.8767 1.2741 0.093 Uiso 1 1 calc R U . . .
H10C H 0.5425 0.8434 1.1983 0.093 Uiso 1 1 calc R U . . .
C11 C 1.1988(5) 0.9399(5) 0.6842(5) 0.0330(11) Uani 1 1 d . . . . .
C12 C 1.3329(7) 0.9185(5) 0.5881(8) 0.054(2) Uani 1 1 d . . . . .
H12A H 1.4165 0.9596 0.5962 0.081 Uiso 1 1 calc R U . . .
H12B H 1.3787 0.8666 0.6168 0.081 Uiso 1 1 calc R U . . .
H12C H 1.2897 0.9154 0.4893 0.081 Uiso 1 1 calc R U . . .
C13 C 0.8910(6) 0.7915(4) 0.6565(6) 0.0336(13) Uani 1 1 d . . . . .
C14 C 0.8358(8) 0.7192(4) 0.5648(7) 0.0457(17) Uani 1 1 d . . . . .
H14 H 0.9274 0.6965 0.5138 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7032(11) 0.7496(6) 0.4579(9) 0.076(3) Uani 1 1 d . . . . .
H15A H 0.7478 0.7902 0.3961 0.114 Uiso 1 1 calc R U . . .
H15B H 0.6614 0.7049 0.3998 0.114 Uiso 1 1 calc R U . . .
H15C H 0.6162 0.7732 0.5096 0.114 Uiso 1 1 calc R U . . .
N1 N 1.0700(5) 1.0294(3) 0.8458(5) 0.0332(11) Uani 1 1 d . . . . .
N2 N 0.8167(5) 1.0391(3) 0.9866(5) 0.0322(11) Uani 1 1 d . . . . .
N3 N 0.6693(5) 1.0314(3) 1.0515(6) 0.0341(11) Uani 1 1 d . . . . .
N4 N 1.0673(5) 0.8991(3) 0.7012(5) 0.0322(11) Uani 1 1 d . . . . .
N5 N 1.0352(6) 0.8268(3) 0.6267(6) 0.0366(12) Uani 1 1 d . . . . .
N6 N 0.9893(7) 0.9910(4) 0.3334(7) 0.0541(15) Uani 1 1 d . . . . .
N7 N 0.7646(8) 0.2077(4) 0.6362(9) 0.0572(18) Uani 1 1 d . . . . .
O1 O 0.6420(4) 0.9159(2) 0.9221(5) 0.0441(11) Uani 1 1 d . . . . .
O2 O 0.8053(5) 0.8205(3) 0.7502(5) 0.0422(10) Uani 1 1 d . . . . .
O3 O 0.3313(5) 0.8925(3) 0.9945(5) 0.0441(11) Uani 1 1 d . . . . .
O4 O 0.7683(7) 0.6592(3) 0.6557(7) 0.0582(14) Uani 1 1 d D . . . .
O6 O 0.9933(5) 0.8734(3) 1.0201(5) 0.0421(10) Uani 1 1 d D . . . .
O5 O 0.7522(6) 0.9967(4) 0.6558(6) 0.0512(12) Uani 1 1 d D . . . .
O9 O 0.9000(7) 0.9320(5) 0.3068(7) 0.0903(18) Uani 1 1 d . . . . .
O8 O 1.1024(7) 1.0055(4) 0.2548(6) 0.0831(19) Uani 1 1 d . . . . .
O7 O 0.9678(9) 1.0387(4) 0.4351(7) 0.096(2) Uani 1 1 d . . . . .
O10 O 0.6939(8) 0.1616(4) 0.7143(8) 0.102(2) Uani 1 1 d . . . . .
O11 O 0.8505(11) 0.2632(6) 0.6799(10) 0.141(4) Uani 1 1 d . . . . .
O12 O 0.7460(8) 0.2076(5) 0.5037(7) 0.100(2) Uani 1 1 d . . . . .
O14 O 0.4916(8) 0.7654(4) 0.8618(8) 0.082(2) Uani 1 1 d D . . . .
O13 O 0.5502(7) 0.1141(4) 0.2998(6) 0.0683(15) Uani 1 1 d D . . . .
Co1 Co 0.87827(7) 0.93928(4) 0.84150(8) 0.0316(2) Uani 1 1 d . . . . .
H3A H 0.637(9) 1.059(5) 1.141(8) 0.08(2) Uiso 1 1 d . . . . .
H3B H 0.376(10) 0.849(5) 0.977(9) 0.08(3) Uiso 1 1 d . . . . .
H4A H 0.814(13) 0.612(3) 0.664(13) 0.13(5) Uiso 1 1 d D . . . .
H5A H 1.099(7) 0.816(4) 0.562(7) 0.037(17) Uiso 1 1 d . . . . .
H6B H 1.0987(19) 0.875(5) 1.024(7) 0.06(2) Uiso 1 1 d D . . . .
H6A H 0.971(8) 0.886(5) 1.107(4) 0.08(3) Uiso 1 1 d D . . . .
H5B H 0.806(9) 0.998(5) 0.580(5) 0.09(3) Uiso 1 1 d D . . . .
H5C H 0.726(11) 1.0462(18) 0.672(9) 0.10(4) Uiso 1 1 d D . . . .
H13A H 0.604(10) 0.130(7) 0.376(8) 0.14(5) Uiso 1 1 d D . . . .
H13B H 0.454(5) 0.134(6) 0.304(11) 0.13(4) Uiso 1 1 d D . . . .
H14B H 0.425(11) 0.793(12) 0.807(18) 0.32(13) Uiso 1 1 d D . . . .
H14A H 0.586(6) 0.775(7) 0.830(11) 0.12(4) Uiso 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
C1 N1 1.349(7) . ?
C1 C2 1.387(8) . ?
C1 C6 1.485(7) . ?
C2 C3 1.383(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(8) . ?
C4 H4 0.9300 . ?
C5 N1 1.351(6) . ?
C5 C11 1.493(9) . ?
C6 N2 1.286(7) . ?
C6 C7 1.481(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 O1 1.225(6) . ?
C8 N3 1.359(7) . ?
C8 C9 1.516(7) . ?
C9 O3 1.426(8) . ?
C9 C10 1.503(10) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N4 1.284(7) . ?
C11 C12 1.490(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O2 1.238(6) . ?
C13 N5 1.355(7) . ?
C13 C14 1.510(9) . ?
C14 O4 1.423(8) . ?
C14 C15 1.509(10) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N1 Co1 2.152(4) . ?
N2 N3 1.381(6) . ?
N2 Co1 2.189(5) . ?
N3 H3A 0.99(8) . ?
N4 N5 1.387(7) . ?
N4 Co1 2.173(4) . ?
N5 H5A 0.83(6) . ?
N6 O9 1.227(9) . ?
N6 O8 1.230(7) . ?
N6 O7 1.241(8) . ?
N7 O11 1.205(10) . ?
N7 O10 1.213(8) . ?
N7 O12 1.223(9) . ?
O1 Co1 2.144(4) . ?
O2 Co1 2.189(4) . ?
O3 H3B 0.82(9) . ?
O4 H4A 0.853(15) . ?
O6 Co1 2.143(5) . ?
O6 H6B 0.861(15) . ?
O6 H6A 0.853(15) . ?
O5 Co1 2.165(5) . ?
O5 H5B 0.852(15) . ?
O5 H5C 0.854(15) . ?
O14 H14B 0.852(15) . ?
O14 H14A 0.855(15) . ?
O13 H13A 0.851(15) . ?
O13 H13B 0.850(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.7(5) . . ?
N1 C1 C6 113.8(5) . . ?
C2 C1 C6 124.5(5) . . ?
C3 C2 C1 118.7(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 C11 113.4(4) . . ?
C4 C5 C11 124.3(5) . . ?
N2 C6 C7 126.1(5) . . ?
N2 C6 C1 111.8(5) . . ?
C7 C6 C1 122.1(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N3 120.3(5) . . ?
O1 C8 C9 121.1(5) . . ?
N3 C8 C9 118.6(5) . . ?
O3 C9 C10 110.7(6) . . ?
O3 C9 C8 108.5(4) . . ?
C10 C9 C8 108.4(5) . . ?
O3 C9 H9 109.7 . . ?
C10 C9 H9 109.7 . . ?
C8 C9 H9 109.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 C12 126.8(6) . . ?
N4 C11 C5 112.2(4) . . ?
C12 C11 C5 121.0(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 N5 120.8(5) . . ?
O2 C13 C14 121.9(5) . . ?
N5 C13 C14 117.2(5) . . ?
O4 C14 C13 109.0(5) . . ?
O4 C14 C15 109.0(6) . . ?
C13 C14 C15 106.8(6) . . ?
O4 C14 H14 110.6 . . ?
C13 C14 H14 110.6 . . ?
C15 C14 H14 110.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 N1 C5 119.2(5) . . ?
C1 N1 Co1 120.4(3) . . ?
C5 N1 Co1 120.2(4) . . ?
C6 N2 N3 121.3(5) . . ?
C6 N2 Co1 123.0(4) . . ?
N3 N2 Co1 115.7(3) . . ?
C8 N3 N2 112.8(5) . . ?
C8 N3 H3A 117(5) . . ?
N2 N3 H3A 127(5) . . ?
C11 N4 N5 121.4(5) . . ?
C11 N4 Co1 123.0(4) . . ?
N5 N4 Co1 115.6(3) . . ?
C13 N5 N4 113.9(5) . . ?
C13 N5 H5A 130(4) . . ?
N4 N5 H5A 116(4) . . ?
O9 N6 O8 119.6(7) . . ?
O9 N6 O7 122.6(7) . . ?
O8 N6 O7 117.8(6) . . ?
O11 N7 O10 124.0(9) . . ?
O11 N7 O12 111.9(8) . . ?
O10 N7 O12 123.8(8) . . ?
C8 O1 Co1 119.5(4) . . ?
C13 O2 Co1 117.2(4) . . ?
C9 O3 H3B 109(6) . . ?
C14 O4 H4A 119(8) . . ?
Co1 O6 H6B 114(5) . . ?
Co1 O6 H6A 120(6) . . ?
H6B O6 H6A 103(3) . . ?
Co1 O5 H5B 115(6) . . ?
Co1 O5 H5C 113(6) . . ?
H5B O5 H5C 105(3) . . ?
H14B O14 H14A 105(4) . . ?
H13A O13 H13B 106(4) . . ?
O6 Co1 O1 90.53(17) . . ?
O6 Co1 N1 92.43(18) . . ?
O1 Co1 N1 141.86(16) . . ?
O6 Co1 O5 175.3(2) . . ?
O1 Co1 O5 87.31(18) . . ?
N1 Co1 O5 91.81(19) . . ?
O6 Co1 N4 90.48(18) . . ?
O1 Co1 N4 146.89(16) . . ?
N1 Co1 N4 71.13(17) . . ?
O5 Co1 N4 89.08(19) . . ?
O6 Co1 N2 90.70(18) . . ?
O1 Co1 N2 71.27(15) . . ?
N1 Co1 N2 70.68(16) . . ?
O5 Co1 N2 92.5(2) . . ?
N4 Co1 N2 141.81(16) . . ?
O6 Co1 O2 86.98(17) . . ?
O1 Co1 O2 75.09(14) . . ?
N1 Co1 O2 143.04(15) . . ?
O5 Co1 O2 88.5(2) . . ?
N4 Co1 O2 71.92(16) . . ?
N2 Co1 O2 146.25(15) . . ?

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
N1 C1 C2 C3 -0.6(9) . . . . ?
C6 C1 C2 C3 178.2(6) . . . . ?
C1 C2 C3 C4 1.6(10) . . . . ?
C2 C3 C4 C5 -1.4(10) . . . . ?
C3 C4 C5 N1 0.2(9) . . . . ?
C3 C4 C5 C11 -178.5(6) . . . . ?
N1 C1 C6 N2 6.3(7) . . . . ?
C2 C1 C6 N2 -172.5(6) . . . . ?
N1 C1 C6 C7 -174.3(6) . . . . ?
C2 C1 C6 C7 6.9(10) . . . . ?
O1 C8 C9 O3 -30.3(8) . . . . ?
N3 C8 C9 O3 151.3(5) . . . . ?
O1 C8 C9 C10 90.0(7) . . . . ?
N3 C8 C9 C10 -88.4(8) . . . . ?
N1 C5 C11 N4 -3.3(7) . . . . ?
C4 C5 C11 N4 175.4(6) . . . . ?
N1 C5 C11 C12 175.7(6) . . . . ?
C4 C5 C11 C12 -5.5(9) . . . . ?
O2 C13 C14 O4 -44.6(8) . . . . ?
N5 C13 C14 O4 139.0(6) . . . . ?
O2 C13 C14 C15 73.0(8) . . . . ?
N5 C13 C14 C15 -103.3(7) . . . . ?
C2 C1 N1 C5 -0.6(9) . . . . ?
C6 C1 N1 C5 -179.5(5) . . . . ?
C2 C1 N1 Co1 174.3(4) . . . . ?
C6 C1 N1 Co1 -4.6(7) . . . . ?
C4 C5 N1 C1 0.8(9) . . . . ?
C11 C5 N1 C1 179.7(5) . . . . ?
C4 C5 N1 Co1 -174.1(4) . . . . ?
C11 C5 N1 Co1 4.7(7) . . . . ?
C7 C6 N2 N3 -1.6(9) . . . . ?
C1 C6 N2 N3 177.8(5) . . . . ?
C7 C6 N2 Co1 175.0(5) . . . . ?
C1 C6 N2 Co1 -5.7(7) . . . . ?
O1 C8 N3 N2 -5.6(8) . . . . ?
C9 C8 N3 N2 172.7(5) . . . . ?
C6 N2 N3 C8 177.6(5) . . . . ?
Co1 N2 N3 C8 0.8(6) . . . . ?
C12 C11 N4 N5 -0.3(10) . . . . ?
C5 C11 N4 N5 178.8(5) . . . . ?
C12 C11 N4 Co1 -178.4(5) . . . . ?
C5 C11 N4 Co1 0.6(7) . . . . ?
O2 C13 N5 N4 -4.7(8) . . . . ?
C14 C13 N5 N4 171.7(5) . . . . ?
C11 N4 N5 C13 -179.7(5) . . . . ?
Co1 N4 N5 C13 -1.5(6) . . . . ?
N3 C8 O1 Co1 8.0(7) . . . . ?
C9 C8 O1 Co1 -170.3(4) . . . . ?
N5 C13 O2 Co1 8.6(7) . . . . ?
C14 C13 O2 Co1 -167.7(5) . . . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_bsac190
_database_code_depnum_ccdc_archive 'CCDC 1998744'
loop_
_audit_author_name
_audit_author_address
'BIPUL SARMA'
;Department of Chemical Sciences, Tezpur University, Sonitpur, Assam
India
;
_audit_update_record             
;
2020-11-18 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_vrf_PLAT341_bsac190             
;
PROBLEM: Low Bond Precision on  C-C Bonds ............0.03167 Ang.
RESPONSE: Due to associated thermal disorder in atoms  
;
_vrf_PLAT041_bsac190             
;
PROBLEM: Calc.and Reported SumFormula Strings Differ Please Check
RESPONSE: Four OH hydrogens are added in the CIF for consistency
with the formulation reported in the manuscript.  
;
_vrf_PLAT043_bsac190             
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 4.00 Check
RESPONSE: Due to added four OH hydrogens in the CIF for consistency
with the formulae.  
;
_vrf_PLAT430_bsac190             
;
PROBLEM: Short Inter D...A Contact  O8 ..N15     2.82 Ang.  
            x,-1+y,z  =      1_545 Check      
RESPONSE: Data from poorly behaved crystal and associated disorder
;
_vrf_PLAT220_bsac190             
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range  6.2 Ratio      
RESPONSE: Data from poorly behaved crystal and associated disorder
;
_vrf_PLAT420_bsac190             
;
PROBLEM: D-H Without Acceptor   O9--H9A  Please Check       
RESPONSE: Water hydrogens are not located from electron density map 
rather fixed all of them. Since it is not appropriate to locate the
exact position of hydrogens in presence of heavy metal atoms, H atoms
are likely to be wrongly oriented and missing an appropriate acceptor atom. 
;
_vrf_PLAT080_bsac190             
;
PROBLEM: Maximum Shift/Error ...........................1.38 Why ?       
RESPONSE: Explained above. 
;
_vrf_PLAT035_bsac190             
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do!     
RESPONSE: Absolute configuration established by the structure determination
(using rm or ad etc commands) of a compound containing a chiral reference
molecule of known absolute configuration or established by anomalous
dispersion effects in diffraction measurements on the crystal is not
possible in Mo K alfa X ray source. Therefore absolute configuration
is unknown from structure solution and an arbitrary choice of enantiomer
cannot be made. It could be possible with some regions
of reciprocal space those remain unaccessible to three circle goniometers,
especially at the high 2 Theta angles that are needed to collect
high resolution copper data. 
;
_vrf_SHFSU01_bsac190             
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given   1.380     
RESPONSE: High value for the largest parameter shift/s.u. arises
due to improper convergence of the refinement. As indicated
below this diffraction measurements was collected on a crystal
using Mo K alfa X ray source and reflections at high 2 Theta
angles that are needed to collect high resolution copper data
are missing. Therefore additional cycles of refinement that are
usually sufficient to achieve adequate convergence is found
ineffective in this structure because the structure is based
on twin and poorly behaved disordered structure. 
;
_vrf_PLAT213_bsac190             
;
PROBLEM: Atom C25 has ADP max/min Ratio ..... 7.1 oblate.
RESPONSE: Due to associated thermal disorder in atoms  
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Co2 Fe2 K2 N22 O11'
_chemical_formula_sum            'C42 H48 Co2 Fe2 K2 N22 O11'
_chemical_formula_weight         1344.76

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'
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'
Fe Fe 0.3463 0.8444 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   10.251(5)
_cell_length_b                   11.759(5)
_cell_length_c                   11.983(5)
_cell_angle_alpha                92.379(5)
_cell_angle_beta                 91.977(5)
_cell_angle_gamma                91.531(5)
_cell_volume                     1441.8(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    937
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      14.28

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             682
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.276
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30004
_diffrn_reflns_av_unetI/netI     0.1559
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.378
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12465
_reflns_number_gt                6900
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_max     0.910
_reflns_Friedel_fraction_full    0.998

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component 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)] 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_abs_structure_details 
;
 Flack x determined using 2137 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12465
_refine_ls_number_parameters     739
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0908
_refine_ls_wR_factor_ref         0.2102
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_restrained_S_all      1.287
_refine_ls_shift/su_max          1.380
_refine_ls_shift/su_mean         0.035

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
C21 C 0.1065(19) 0.4390(16) 0.7277(16) 0.029(5) Uani 1 1 d . . . . .
C22 C 0.106(2) 0.5237(17) 0.8139(18) 0.039(5) Uani 1 1 d . . . . .
H22 H 0.0474 0.5826 0.8123 0.046 Uiso 1 1 calc R U . . .
C23 C 0.197(2) 0.5158(18) 0.9013(18) 0.043(5) Uani 1 1 d . . . . .
H23 H 0.2018 0.5718 0.9586 0.052 Uiso 1 1 calc R U . . .
C24 C 0.280(2) 0.4256(18) 0.9040(16) 0.040(5) Uani 1 1 d . . . . .
H24 H 0.3383 0.4199 0.9645 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2774(19) 0.3435(17) 0.8180(14) 0.029(5) Uani 1 1 d . . . . .
C19 C 0.011(2) 0.434(2) 0.6281(18) 0.039(5) Uani 1 1 d . . . . .
C20 C -0.085(2) 0.5257(18) 0.6203(18) 0.049(6) Uani 1 1 d . . . . .
H20A H -0.0403 0.5983 0.6330 0.073 Uiso 1 1 calc R U . . .
H20B H -0.1491 0.5163 0.6757 0.073 Uiso 1 1 calc R U . . .
H20C H -0.1264 0.5219 0.5473 0.073 Uiso 1 1 calc R U . . .
C26 C 0.353(2) 0.2426(18) 0.8082(16) 0.034(5) Uani 1 1 d . . . . .
C27 C 0.450(2) 0.215(2) 0.9122(17) 0.055(7) Uani 1 1 d . . . . .
H27A H 0.4205 0.2518 0.9793 0.082 Uiso 1 1 calc R U . . .
H27B H 0.5370 0.2424 0.8983 0.082 Uiso 1 1 calc R U . . .
H27C H 0.4510 0.1342 0.9209 0.082 Uiso 1 1 calc R U . . .
C18 C -0.039(2) 0.219(2) 0.4199(17) 0.035(5) Uani 1 1 d . . . . .
C17 C -0.131(2) 0.178(2) 0.3263(19) 0.052(6) Uani 1 1 d . . . . .
H17 H -0.1579 0.2398 0.2787 0.062 Uiso 1 1 calc R U . . .
C16 C -0.247(2) 0.1209(18) 0.3801(16) 0.075(6) Uani 1 1 d . . . . .
H16A H -0.3012 0.0816 0.3234 0.113 Uiso 1 1 calc R U . . .
H16B H -0.2963 0.1776 0.4184 0.113 Uiso 1 1 calc R U . . .
H16C H -0.2154 0.0676 0.4326 0.113 Uiso 1 1 calc R U . . .
C28 C 0.350(2) 0.0214(19) 0.601(2) 0.045(6) Uani 1 1 d . . . . .
C29 C 0.412(2) -0.0891(19) 0.576(2) 0.064(7) Uani 1 1 d . . . . .
H29 H 0.4229 -0.1323 0.6440 0.076 Uiso 1 1 calc R U . . .
C30 C 0.537(2) -0.069(2) 0.526(3) 0.134(15) Uani 1 1 d . . . . .
H30A H 0.5871 -0.1367 0.5294 0.200 Uiso 1 1 calc R U . . .
H30B H 0.5828 -0.0072 0.5657 0.200 Uiso 1 1 calc R U . . .
H30C H 0.5221 -0.0507 0.4493 0.200 Uiso 1 1 calc R U . . .
C32 C 0.354(2) 0.3523(18) 0.415(2) 0.047(6) Uani 1 1 d . . . . .
C33 C 0.606(2) 0.4199(19) 0.362(2) 0.044(6) Uani 1 1 d . . . . .
C34 C 0.401(2) 0.562(2) 0.3448(19) 0.045(6) Uani 1 1 d . . . . .
C35 C 0.271(2) 0.4047(19) 0.2080(17) 0.037(5) Uani 1 1 d . . . . .
C36 C 0.468(3) 0.257(3) 0.2303(18) 0.062(8) Uani 1 1 d . . . . .
C31 C 0.522(2) 0.4745(17) 0.1560(15) 0.032(5) Uani 1 1 d . . . . .
C10 C 0.600(2) 0.4577(17) -0.2400(18) 0.037(5) Uani 1 1 d . . . . .
C9 C 0.585(2) 0.373(2) -0.331(2) 0.054(6) Uani 1 1 d . . . . .
H9 H 0.5223 0.3786 -0.3881 0.064 Uiso 1 1 calc R U . . .
C8 C 0.669(3) 0.285(2) -0.326(2) 0.057(7) Uani 1 1 d . . . . .
H8 H 0.6665 0.2283 -0.3827 0.069 Uiso 1 1 calc R U . . .
C7 C 0.757(2) 0.2810(18) -0.237(2) 0.044(6) Uani 1 1 d . . . . .
H7 H 0.8132 0.2201 -0.2326 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7640(18) 0.3663(18) -0.1543(18) 0.036(6) Uani 1 1 d . . . . .
C11 C 0.5090(18) 0.5580(18) -0.2408(19) 0.038(5) Uani 1 1 d . . . . .
C12 C 0.421(2) 0.586(2) -0.3333(18) 0.051(6) Uani 1 1 d . . . . .
H12A H 0.3599 0.6408 -0.3075 0.076 Uiso 1 1 calc R U . . .
H12B H 0.3748 0.5184 -0.3618 0.076 Uiso 1 1 calc R U . . .
H12C H 0.4709 0.6177 -0.3916 0.076 Uiso 1 1 calc R U . . .
C4 C 0.857(2) 0.3719(16) -0.0610(19) 0.035(5) Uani 1 1 d . . . . .
C5 C 0.949(2) 0.2760(16) -0.035(2) 0.051(6) Uani 1 1 d . . . . .
H5A H 0.9038 0.2187 0.0050 0.076 Uiso 1 1 calc R U . . .
H5B H 1.0222 0.3061 0.0109 0.076 Uiso 1 1 calc R U . . .
H5C H 0.9803 0.2429 -0.1029 0.076 Uiso 1 1 calc R U . . .
C13 C 0.503(3) 0.7743(19) -0.032(2) 0.054(6) Uani 1 1 d . . . . .
C14 C 0.419(3) 0.872(2) 0.016(2) 0.102(12) Uani 1 1 d . . . . .
H14 H 0.4738 0.9231 0.0656 0.123 Uiso 1 1 calc R U . . .
C15 C 0.308(4) 0.822(3) 0.083(3) 0.18(2) Uani 1 1 d . . . . .
H15A H 0.2451 0.7835 0.0325 0.264 Uiso 1 1 calc R U . . .
H15B H 0.2672 0.8821 0.1239 0.264 Uiso 1 1 calc R U . . .
H15C H 0.3429 0.7687 0.1341 0.264 Uiso 1 1 calc R U . . .
C3 C 0.915(2) 0.598(2) 0.135(2) 0.052(7) Uani 1 1 d . . . . .
C2 C 1.024(2) 0.6428(19) 0.2245(19) 0.056(7) Uani 1 1 d . . . . .
H2 H 1.1112 0.6305 0.1972 0.067 Uiso 1 1 calc R U . . .
C1 C 1.0015(19) 0.577(2) 0.3347(17) 0.084(7) Uani 1 1 d . . . . .
H1A H 1.0693 0.5994 0.3893 0.125 Uiso 1 1 calc R U . . .
H1B H 1.0036 0.4969 0.3185 0.125 Uiso 1 1 calc R U . . .
H1C H 0.9182 0.5963 0.3636 0.125 Uiso 1 1 calc R U . . .
C37 C 0.861(2) 0.766(2) -0.1635(16) 0.045(6) Uani 1 1 d . . . . .
C41 C 0.993(3) 0.956(2) -0.076(3) 0.063(8) Uani 1 1 d . . . . .
C38 C 0.769(3) 0.9716(16) -0.208(2) 0.056(7) Uani 1 1 d . . . . .
C40 C 1.1041(19) 0.830(2) -0.2333(19) 0.049(6) Uani 1 1 d . . . . .
C42 C 0.887(3) 0.851(2) -0.373(2) 0.056(7) Uani 1 1 d . . . . .
C39 C 1.008(2) 1.0407(17) -0.2768(19) 0.043(6) Uani 1 1 d . . . . .
N6 N 0.1877(16) 0.3541(14) 0.7289(15) 0.033(4) Uani 1 1 d . . . . .
N7 N 0.3367(17) 0.1824(15) 0.7216(16) 0.041(5) Uani 1 1 d . . . . .
N8 N 0.3953(18) 0.0778(13) 0.6996(16) 0.044(5) Uani 1 1 d . . . . .
H8A H 0.4541 0.0508 0.7433 0.053 Uiso 1 1 calc R U . . .
N9 N 0.0199(17) 0.3428(15) 0.5676(14) 0.033(4) Uani 1 1 d . . . . .
N10 N -0.0616(17) 0.3171(16) 0.4740(15) 0.048(5) Uani 1 1 d . . . . .
H10 H -0.1220 0.3615 0.4527 0.057 Uiso 1 1 calc R U . . .
N16 N 0.3008(18) 0.3121(15) 0.4885(13) 0.036(4) Uani 1 1 d . . . . .
N13 N 0.703(2) 0.4187(17) 0.4067(15) 0.056(6) Uani 1 1 d . . . . .
N15 N 0.379(2) 0.649(2) 0.376(2) 0.077(7) Uani 1 1 d . . . . .
N14 N 0.165(2) 0.393(2) 0.1596(19) 0.071(7) Uani 1 1 d . . . . .
N12 N 0.478(3) 0.1673(19) 0.184(2) 0.107(10) Uani 1 1 d . . . . .
N11 N 0.5750(16) 0.5090(16) 0.0807(16) 0.042(5) Uani 1 1 d . . . . .
N1 N 0.6791(16) 0.4550(14) -0.1573(13) 0.031(4) Uani 1 1 d . . . . .
N2 N 0.5358(17) 0.6231(14) -0.1456(14) 0.035(4) Uani 1 1 d . . . . .
N3 N 0.4649(17) 0.7138(15) -0.1222(15) 0.045(5) Uani 1 1 d . . . . .
H3 H 0.3986 0.7314 -0.1633 0.054 Uiso 1 1 calc R U . . .
N4 N 0.8442(16) 0.4637(13) 0.0011(14) 0.030(4) Uani 1 1 d . . . . .
N5 N 0.9318(17) 0.4906(14) 0.0846(14) 0.040(5) Uani 1 1 d . . . . .
H5 H 0.9923 0.4459 0.1053 0.048 Uiso 1 1 calc R U . . .
N17 N 0.8134(19) 0.6896(14) -0.1293(16) 0.047(5) Uani 1 1 d . . . . .
N19 N 0.864(3) 0.826(2) -0.465(3) 0.110(10) Uani 1 1 d . . . . .
N20 N 1.030(3) 0.981(3) 0.014(2) 0.112(10) Uani 1 1 d . . . . .
N18 N 1.2049(19) 0.7872(18) -0.2307(19) 0.064(6) Uani 1 1 d . . . . .
N21 N 0.664(2) 1.007(2) -0.190(2) 0.073(7) Uani 1 1 d . . . . .
N22 N 0.0572(17) 0.1224(17) 0.6833(16) 0.048(5) Uani 1 1 d . . . . .
O5 O 0.2666(13) 0.0635(13) 0.5442(13) 0.046(4) Uani 1 1 d . . . . .
O6 O 0.0601(14) 0.1662(15) 0.4451(13) 0.062(5) Uani 1 1 d . . . . .
O8 O 0.3255(13) -0.1474(11) 0.4965(15) 0.096(6) Uani 1 1 d . . . . .
O12 O -0.0717(17) 0.0883(19) 0.2651(13) 0.113(7) Uani 1 1 d . . . . .
O1 O 0.6011(18) 0.7480(13) 0.0262(14) 0.062(5) Uani 1 1 d . . . . .
O2 O 0.8221(15) 0.6537(12) 0.1114(12) 0.048(4) Uani 1 1 d . . . . .
O3 O 0.3690(16) 0.9359(13) -0.0839(15) 0.102(5) Uani 1 1 d . . . . .
O10 O 0.6876(16) 1.0787(16) 0.0610(13) 0.119(6) Uani 1 1 d . . . . .
H10A H 0.6161 1.0722 0.0110 0.143 Uiso 1 1 calc R U . . .
H10B H 0.7173 1.1502 0.0886 0.143 Uiso 1 1 calc R U . . .
O11 O 0.1797(14) 0.0824(14) 0.2214(15) 0.092(5) Uani 1 1 d . . . . .
H11A H 0.2675 0.0958 0.2081 0.111 Uiso 1 1 calc R U . . .
H11B H 0.1159 0.1171 0.1787 0.111 Uiso 1 1 calc R U . . .
O9 O 0.709(3) 0.785(2) 0.3167(17) 0.211(16) Uani 1 1 d . . . . .
H9A H 0.6381 0.8151 0.3534 0.253 Uiso 1 1 calc R U . . .
H9B H 0.7475 0.7199 0.3421 0.253 Uiso 1 1 calc R U . . .
Fe1 Fe 0.4344(4) 0.4102(3) 0.2853(3) 0.0318(4) Uani 1 1 d . . . . .
Fe2 Fe 0.9370(4) 0.9017(3) -0.2207(4) 0.0407(5) Uani 1 1 d . . . . .
Co1 Co 0.17778(19) 0.22344(16) 0.59589(17) 0.0317(7) Uani 1 1 d . . . . .
Co2 Co 0.69326(19) 0.58797(17) -0.02937(16) 0.0320(7) Uani 1 1 d . . . . .
K2 K 0.1044(8) -0.0688(6) 0.3976(6) 0.109(3) Uani 1 1 d . . . . .
K1 K 0.8070(7) 0.8934(6) 0.1249(6) 0.099(2) Uani 1 1 d . . . . .
O4 O 1.0053(18) 0.7555(14) 0.2497(16) 0.107(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C21 N6 1.32(2) . ?
C21 C22 1.41(3) . ?
C21 C19 1.51(3) . ?
C22 C23 1.38(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.38(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.38(2) . ?
C24 H24 0.9300 . ?
C25 N6 1.40(2) . ?
C25 C26 1.44(3) . ?
C19 N9 1.28(3) . ?
C19 C20 1.48(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 N7 1.24(2) . ?
C26 C27 1.62(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C18 O6 1.24(3) . ?
C18 N10 1.33(3) . ?
C18 C17 1.50(3) . ?
C17 O12 1.42(3) . ?
C17 C16 1.52(3) . ?
C17 H17 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C28 O5 1.20(3) . ?
C28 N8 1.39(3) . ?
C28 C29 1.49(3) . ?
C29 O8 1.43(3) . ?
C29 C30 1.44(3) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 N16 1.16(2) . ?
C32 Fe1 1.93(2) . ?
C33 N13 1.11(3) . ?
C33 Fe1 1.95(3) . ?
C34 N15 1.11(3) . ?
C34 Fe1 1.94(2) . ?
C35 N14 1.22(3) . ?
C35 Fe1 1.88(2) . ?
C36 N12 1.17(3) . ?
C36 Fe1 1.94(3) . ?
C31 N11 1.15(2) . ?
C31 Fe1 1.98(2) . ?
C10 N1 1.26(3) . ?
C10 C9 1.44(3) . ?
C10 C11 1.52(3) . ?
C9 C8 1.37(3) . ?
C9 H9 0.9300 . ?
C8 C7 1.38(3) . ?
C8 H8 0.9300 . ?
C7 C6 1.38(3) . ?
C7 H7 0.9300 . ?
C6 N1 1.38(3) . ?
C6 C4 1.44(3) . ?
C11 N2 1.36(3) . ?
C11 C12 1.46(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C4 N4 1.30(2) . ?
C4 C5 1.53(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C13 O1 1.25(3) . ?
C13 N3 1.31(3) . ?
C13 C14 1.56(3) . ?
C14 C15 1.52(4) . ?
C14 O3 1.53(3) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9713 . ?
C15 H15B 0.9714 . ?
C15 H15C 0.9723 . ?
C3 O2 1.20(3) . ?
C3 N5 1.40(3) . ?
C3 C2 1.58(3) . ?
C2 O4 1.37(3) . ?
C2 C1 1.57(3) . ?
C2 H2 0.9800 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C37 N17 1.11(2) . ?
C37 Fe2 1.92(2) . ?
C41 N20 1.15(3) . ?
C41 Fe2 1.89(3) . ?
C41 K1 3.21(3) . ?
C38 N21 1.18(3) . ?
C38 Fe2 1.93(3) . ?
C40 N18 1.16(3) . ?
C40 Fe2 1.94(2) . ?
C42 N19 1.14(3) . ?
C42 Fe2 1.95(3) . ?
C39 N22 1.20(2) 1_664 ?
C39 Fe2 1.93(2) . ?
N6 Co1 2.166(16) . ?
N7 N8 1.40(2) . ?
N7 Co1 2.256(19) . ?
N8 H8A 0.8600 . ?
N9 N10 1.39(2) . ?
N9 Co1 2.196(18) . ?
N10 H10 0.8600 . ?
N16 Co1 2.118(18) . ?
N11 Co2 2.055(18) . ?
N1 Co2 2.143(17) . ?
N2 N3 1.33(2) . ?
N2 Co2 2.155(18) . ?
N3 H3 0.8600 . ?
N4 N5 1.34(2) . ?
N4 Co2 2.189(16) . ?
N5 H5 0.8600 . ?
N17 Co2 2.126(17) . ?
N19 K2 3.25(3) 1_664 ?
N20 K1 2.87(3) . ?
N22 C39 1.20(2) 1_446 ?
N22 Co1 2.037(19) . ?
O5 Co1 2.187(15) . ?
O5 K2 2.776(16) . ?
O6 Co1 2.208(16) . ?
O6 K2 2.850(19) . ?
O8 K2 2.722(16) . ?
O12 K1 3.001(19) 1_445 ?
O12 K2 3.07(2) . ?
O1 Co2 2.217(15) . ?
O1 K1 2.871(18) . ?
O2 Co2 2.207(15) . ?
O2 K1 2.825(16) . ?
O10 K1 2.656(17) . ?
O10 H10A 0.9300 . ?
O10 H10B 0.9300 . ?
O11 K2 2.927(18) . ?
O11 H11A 0.9300 . ?
O11 H11B 0.9300 . ?
O9 K1 2.87(2) . ?
O9 H9A 0.9300 . ?
O9 H9B 0.9300 . ?
K2 O4 2.811(17) 1_445 ?
K2 N19 3.25(3) 1_446 ?
K2 K1 4.392(7) 1_445 ?
K1 O12 3.001(19) 1_665 ?
K1 O4 3.027(19) . ?
K1 K2 4.392(7) 1_665 ?
O4 K2 2.810(17) 1_665 ?

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
N6 C21 C22 122(2) . . ?
N6 C21 C19 114.0(18) . . ?
C22 C21 C19 123.6(18) . . ?
C23 C22 C21 117.2(19) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.4 . . ?
C24 C23 C22 120.4(19) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 N6 118.1(18) . . ?
C24 C25 C26 128.5(18) . . ?
N6 C25 C26 113.4(17) . . ?
N9 C19 C20 130(2) . . ?
N9 C19 C21 112.5(19) . . ?
C20 C19 C21 118(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C26 C25 117.1(18) . . ?
N7 C26 C27 125.2(19) . . ?
C25 C26 C27 117.7(17) . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C18 N10 119(2) . . ?
O6 C18 C17 122(2) . . ?
N10 C18 C17 118(2) . . ?
O12 C17 C18 108.1(18) . . ?
O12 C17 C16 105(2) . . ?
C18 C17 C16 106.4(18) . . ?
O12 C17 H17 112.4 . . ?
C18 C17 H17 112.5 . . ?
C16 C17 H17 112.4 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C28 N8 120(2) . . ?
O5 C28 C29 126(2) . . ?
N8 C28 C29 114(2) . . ?
O8 C29 C30 109(2) . . ?
O8 C29 C28 105(2) . . ?
C30 C29 C28 110(2) . . ?
O8 C29 H29 111.0 . . ?
C30 C29 H29 111.0 . . ?
C28 C29 H29 111.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N16 C32 Fe1 176(2) . . ?
N13 C33 Fe1 176(2) . . ?
N15 C34 Fe1 178(2) . . ?
N14 C35 Fe1 176(2) . . ?
N12 C36 Fe1 171(2) . . ?
N11 C31 Fe1 177.9(16) . . ?
N1 C10 C9 126(2) . . ?
N1 C10 C11 116.2(19) . . ?
C9 C10 C11 118(2) . . ?
C8 C9 C10 116(2) . . ?
C8 C9 H9 122.3 . . ?
C10 C9 H9 122.2 . . ?
C9 C8 C7 119(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C7 C6 121(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.6 . . ?
N1 C6 C7 120(2) . . ?
N1 C6 C4 115.0(18) . . ?
C7 C6 C4 125(2) . . ?
N2 C11 C12 126.4(19) . . ?
N2 C11 C10 107.6(18) . . ?
C12 C11 C10 126(2) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C4 C6 111.5(17) . . ?
N4 C4 C5 125(2) . . ?
C6 C4 C5 123.4(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C13 N3 121(2) . . ?
O1 C13 C14 117(2) . . ?
N3 C13 C14 121(2) . . ?
C15 C14 O3 113(2) . . ?
C15 C14 C13 110(2) . . ?
O3 C14 C13 106(2) . . ?
C15 C14 H14 109.0 . . ?
O3 C14 H14 109.5 . . ?
C13 C14 H14 109.6 . . ?
C14 C15 H15A 110.3 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.3 . . ?
C14 C15 H15C 111.2 . . ?
H15A C15 H15C 108.2 . . ?
H15B C15 H15C 108.4 . . ?
O2 C3 N5 121(2) . . ?
O2 C3 C2 122(2) . . ?
N5 C3 C2 117(2) . . ?
O4 C2 C1 106.9(19) . . ?
O4 C2 C3 108.9(19) . . ?
C1 C2 C3 107.7(19) . . ?
O4 C2 H2 111.0 . . ?
C1 C2 H2 111.1 . . ?
C3 C2 H2 111.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N17 C37 Fe2 177(2) . . ?
N20 C41 Fe2 175(3) . . ?
N20 C41 K1 63(2) . . ?
Fe2 C41 K1 116.6(10) . . ?
N21 C38 Fe2 172(2) . . ?
N18 C40 Fe2 174(2) . . ?
N19 C42 Fe2 175(3) . . ?
N22 C39 Fe2 175.2(17) 1_664 . ?
C21 N6 C25 121.0(17) . . ?
C21 N6 Co1 120.2(15) . . ?
C25 N6 Co1 118.7(13) . . ?
C26 N7 N8 125(2) . . ?
C26 N7 Co1 119.7(14) . . ?
N8 N7 Co1 114.1(14) . . ?
C28 N8 N7 114.0(18) . . ?
C28 N8 H8A 122.9 . . ?
N7 N8 H8A 123.0 . . ?
C19 N9 N10 122.8(19) . . ?
C19 N9 Co1 121.5(15) . . ?
N10 N9 Co1 115.5(13) . . ?
C18 N10 N9 115.0(19) . . ?
C18 N10 H10 122.5 . . ?
N9 N10 H10 122.5 . . ?
C32 N16 Co1 168.0(17) . . ?
C31 N11 Co2 168.5(17) . . ?
C10 N1 C6 118.0(18) . . ?
C10 N1 Co2 122.2(15) . . ?
C6 N1 Co2 119.7(14) . . ?
N3 N2 C11 120.1(18) . . ?
N3 N2 Co2 117.2(14) . . ?
C11 N2 Co2 122.7(13) . . ?
C13 N3 N2 115.2(18) . . ?
C13 N3 H3 122.5 . . ?
N2 N3 H3 122.3 . . ?
C4 N4 N5 120.1(18) . . ?
C4 N4 Co2 123.4(15) . . ?
N5 N4 Co2 116.4(12) . . ?
N4 N5 C3 113.4(17) . . ?
N4 N5 H5 123.4 . . ?
C3 N5 H5 123.3 . . ?
C37 N17 Co2 160.3(19) . . ?
C42 N19 K2 106(3) . 1_664 ?
C41 N20 K1 96(2) . . ?
C39 N22 Co1 162.2(16) 1_446 . ?
C28 O5 Co1 121.6(16) . . ?
C28 O5 K2 121.2(16) . . ?
Co1 O5 K2 112.2(6) . . ?
C18 O6 Co1 118.9(14) . . ?
C18 O6 K2 126.8(15) . . ?
Co1 O6 K2 108.9(7) . . ?
C29 O8 K2 128.0(11) . . ?
C17 O12 K1 130.1(13) . 1_445 ?
C17 O12 K2 117.2(13) . . ?
K1 O12 K2 92.7(6) 1_445 . ?
C13 O1 Co2 114.9(14) . . ?
C13 O1 K1 128.8(15) . . ?
Co2 O1 K1 106.4(7) . . ?
C3 O2 Co2 116.9(15) . . ?
C3 O2 K1 127.1(16) . . ?
Co2 O2 K1 108.2(5) . . ?
K1 O10 H10A 120.0 . . ?
K1 O10 H10B 120.0 . . ?
H10A O10 H10B 120.0 . . ?
K2 O11 H11A 120.0 . . ?
K2 O11 H11B 120.0 . . ?
H11A O11 H11B 120.0 . . ?
K1 O9 H9A 120.0 . . ?
K1 O9 H9B 120.0 . . ?
H9A O9 H9B 120.0 . . ?
C35 Fe1 C32 90.0(9) . . ?
C35 Fe1 C34 90.2(10) . . ?
C32 Fe1 C34 87.6(9) . . ?
C35 Fe1 C36 90.3(10) . . ?
C32 Fe1 C36 90.7(9) . . ?
C34 Fe1 C36 178.2(12) . . ?
C35 Fe1 C33 178.1(12) . . ?
C32 Fe1 C33 91.7(10) . . ?
C34 Fe1 C33 89.0(10) . . ?
C36 Fe1 C33 90.5(11) . . ?
C35 Fe1 C31 91.7(8) . . ?
C32 Fe1 C31 177.6(11) . . ?
C34 Fe1 C31 90.7(8) . . ?
C36 Fe1 C31 90.9(9) . . ?
C33 Fe1 C31 86.6(8) . . ?
C41 Fe2 C37 91.6(10) . . ?
C41 Fe2 C39 88.2(10) . . ?
C37 Fe2 C39 178.0(11) . . ?
C41 Fe2 C40 88.0(11) . . ?
C37 Fe2 C40 90.9(10) . . ?
C39 Fe2 C40 91.1(9) . . ?
C41 Fe2 C38 92.2(11) . . ?
C37 Fe2 C38 88.3(9) . . ?
C39 Fe2 C38 89.7(9) . . ?
C40 Fe2 C38 179.2(12) . . ?
C41 Fe2 C42 177.0(14) . . ?
C37 Fe2 C42 91.1(10) . . ?
C39 Fe2 C42 89.1(10) . . ?
C40 Fe2 C42 90.7(10) . . ?
C38 Fe2 C42 89.2(11) . . ?
N22 Co1 N16 172.7(7) . . ?
N22 Co1 N6 92.0(7) . . ?
N16 Co1 N6 95.3(7) . . ?
N22 Co1 O5 84.6(6) . . ?
N16 Co1 O5 89.8(6) . . ?
N6 Co1 O5 141.4(6) . . ?
N22 Co1 N9 90.8(7) . . ?
N16 Co1 N9 91.4(7) . . ?
N6 Co1 N9 71.2(6) . . ?
O5 Co1 N9 147.1(6) . . ?
N22 Co1 O6 86.9(7) . . ?
N16 Co1 O6 87.2(6) . . ?
N6 Co1 O6 141.7(7) . . ?
O5 Co1 O6 76.6(6) . . ?
N9 Co1 O6 70.5(6) . . ?
N22 Co1 N7 86.6(7) . . ?
N16 Co1 N7 96.0(6) . . ?
N6 Co1 N7 70.8(7) . . ?
O5 Co1 N7 70.5(6) . . ?
N9 Co1 N7 141.8(6) . . ?
O6 Co1 N7 147.0(7) . . ?
N11 Co2 N17 172.3(7) . . ?
N11 Co2 N1 96.3(7) . . ?
N17 Co2 N1 91.2(6) . . ?
N11 Co2 N2 94.6(7) . . ?
N17 Co2 N2 86.3(7) . . ?
N1 Co2 N2 71.0(7) . . ?
N11 Co2 N4 90.1(6) . . ?
N17 Co2 N4 94.0(6) . . ?
N1 Co2 N4 70.4(6) . . ?
N2 Co2 N4 141.4(6) . . ?
N11 Co2 O2 90.1(7) . . ?
N17 Co2 O2 85.1(7) . . ?
N1 Co2 O2 141.3(6) . . ?
N2 Co2 O2 146.6(6) . . ?
N4 Co2 O2 71.5(6) . . ?
N11 Co2 O1 86.1(7) . . ?
N17 Co2 O1 87.0(7) . . ?
N1 Co2 O1 142.0(7) . . ?
N2 Co2 O1 71.0(6) . . ?
N4 Co2 O1 147.6(7) . . ?
O2 Co2 O1 76.4(6) . . ?
O8 K2 O5 56.7(4) . . ?
O8 K2 O4 106.6(5) . 1_445 ?
O5 K2 O4 162.8(6) . 1_445 ?
O8 K2 O6 114.6(5) . . ?
O5 K2 O6 57.9(5) . . ?
O4 K2 O6 138.1(6) 1_445 . ?
O8 K2 O11 108.4(5) . . ?
O5 K2 O11 87.8(5) . . ?
O4 K2 O11 94.9(6) 1_445 . ?
O6 K2 O11 65.4(5) . . ?
O8 K2 O12 158.8(6) . . ?
O5 K2 O12 108.9(5) . . ?
O4 K2 O12 85.9(5) 1_445 . ?
O6 K2 O12 52.5(5) . . ?
O11 K2 O12 52.4(5) . . ?
O8 K2 N19 105.5(7) . 1_446 ?
O5 K2 N19 108.9(7) . 1_446 ?
O4 K2 N19 77.8(7) 1_445 1_446 ?
O6 K2 N19 98.0(6) . 1_446 ?
O11 K2 N19 146.0(7) . 1_446 ?
O12 K2 N19 93.7(7) . 1_446 ?
O8 K2 K1 148.0(3) . 1_445 ?
O5 K2 K1 151.8(4) . 1_445 ?
O4 K2 K1 43.1(4) 1_445 1_445 ?
O6 K2 K1 95.0(4) . 1_445 ?
O11 K2 K1 72.0(4) . 1_445 ?
O12 K2 K1 43.0(4) . 1_445 ?
N19 K2 K1 80.7(6) 1_446 1_445 ?
O10 K1 O2 148.4(6) . . ?
O10 K1 O1 91.7(6) . . ?
O2 K1 O1 57.4(5) . . ?
O10 K1 O9 117.0(6) . . ?
O2 K1 O9 66.5(5) . . ?
O1 K1 O9 78.1(8) . . ?
O10 K1 N20 86.0(7) . . ?
O2 K1 N20 106.5(7) . . ?
O1 K1 N20 126.4(7) . . ?
O9 K1 N20 147.5(9) . . ?
O10 K1 O12 73.9(6) . 1_665 ?
O2 K1 O12 137.4(6) . 1_665 ?
O1 K1 O12 157.1(5) . 1_665 ?
O9 K1 O12 92.5(7) . 1_665 ?
N20 K1 O12 71.2(7) . 1_665 ?
O10 K1 O4 157.2(6) . . ?
O2 K1 O4 54.5(4) . . ?
O1 K1 O4 110.7(5) . . ?
O9 K1 O4 65.5(7) . . ?
N20 K1 O4 84.4(7) . . ?
O12 K1 O4 83.4(5) 1_665 . ?
O10 K1 C41 81.8(6) . . ?
O2 K1 C41 99.5(6) . . ?
O1 K1 C41 106.0(6) . . ?
O9 K1 C41 160.9(7) . . ?
N20 K1 C41 20.9(6) . . ?
O12 K1 C41 89.8(6) 1_665 . ?
O4 K1 C41 95.9(7) . . ?
O10 K1 K2 118.1(4) . 1_665 ?
O2 K1 K2 93.2(4) . 1_665 ?
O1 K1 K2 144.6(4) . 1_665 ?
O9 K1 K2 71.6(7) . 1_665 ?
N20 K1 K2 77.5(6) . 1_665 ?
O12 K1 K2 44.3(4) 1_665 1_665 ?
O4 K1 K2 39.4(3) . 1_665 ?
C41 K1 K2 97.4(6) . 1_665 ?
C2 O4 K2 139.8(15) . 1_665 ?
C2 O4 K1 122.6(14) . . ?
K2 O4 K1 97.5(5) 1_665 . ?

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
N6 C21 C22 C23 1(3) . . . . ?
C19 C21 C22 C23 178.3(18) . . . . ?
C21 C22 C23 C24 -2(3) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C23 C24 C25 N6 -1(3) . . . . ?
C23 C24 C25 C26 -178(2) . . . . ?
N6 C21 C19 N9 5(3) . . . . ?
C22 C21 C19 N9 -172.4(18) . . . . ?
N6 C21 C19 C20 179.6(18) . . . . ?
C22 C21 C19 C20 2(3) . . . . ?
C24 C25 C26 N7 -178(2) . . . . ?
N6 C25 C26 N7 4(3) . . . . ?
C24 C25 C26 C27 3(3) . . . . ?
N6 C25 C26 C27 -174.1(18) . . . . ?
O6 C18 C17 O12 -11(3) . . . . ?
N10 C18 C17 O12 166.2(19) . . . . ?
O6 C18 C17 C16 101(2) . . . . ?
N10 C18 C17 C16 -82(2) . . . . ?
O5 C28 C29 O8 -19(3) . . . . ?
N8 C28 C29 O8 161.6(17) . . . . ?
O5 C28 C29 C30 98(3) . . . . ?
N8 C28 C29 C30 -81(3) . . . . ?
N1 C10 C9 C8 -2(3) . . . . ?
C11 C10 C9 C8 179.8(19) . . . . ?
C10 C9 C8 C7 2(3) . . . . ?
C9 C8 C7 C6 -2(4) . . . . ?
C8 C7 C6 N1 2(3) . . . . ?
C8 C7 C6 C4 -177(2) . . . . ?
N1 C10 C11 N2 -1(2) . . . . ?
C9 C10 C11 N2 177.1(18) . . . . ?
N1 C10 C11 C12 172(2) . . . . ?
C9 C10 C11 C12 -10(3) . . . . ?
N1 C6 C4 N4 -2(3) . . . . ?
C7 C6 C4 N4 177.3(18) . . . . ?
N1 C6 C4 C5 173.0(18) . . . . ?
C7 C6 C4 C5 -8(3) . . . . ?
O1 C13 C14 C15 -92(3) . . . . ?
N3 C13 C14 C15 79(3) . . . . ?
O1 C13 C14 O3 146(2) . . . . ?
N3 C13 C14 O3 -43(3) . . . . ?
O2 C3 C2 O4 -12(3) . . . . ?
N5 C3 C2 O4 169(2) . . . . ?
O2 C3 C2 C1 104(2) . . . . ?
N5 C3 C2 C1 -75(3) . . . . ?
C22 C21 N6 C25 1(3) . . . . ?
C19 C21 N6 C25 -176.9(17) . . . . ?
C22 C21 N6 Co1 177.8(15) . . . . ?
C19 C21 N6 Co1 0(2) . . . . ?
C24 C25 N6 C21 -1(3) . . . . ?
C26 C25 N6 C21 176.8(18) . . . . ?
C24 C25 N6 Co1 -178.0(14) . . . . ?
C26 C25 N6 Co1 0(2) . . . . ?
C25 C26 N7 N8 -175.8(17) . . . . ?
C27 C26 N7 N8 2(3) . . . . ?
C25 C26 N7 Co1 -6(3) . . . . ?
C27 C26 N7 Co1 171.9(15) . . . . ?
O5 C28 N8 N7 -1(3) . . . . ?
C29 C28 N8 N7 179.3(16) . . . . ?
C26 N7 N8 C28 173.6(19) . . . . ?
Co1 N7 N8 C28 3(2) . . . . ?
C20 C19 N9 N10 4(3) . . . . ?
C21 C19 N9 N10 177.3(15) . . . . ?
C20 C19 N9 Co1 178.0(16) . . . . ?
C21 C19 N9 Co1 -9(2) . . . . ?
O6 C18 N10 N9 -10(3) . . . . ?
C17 C18 N10 N9 173.2(17) . . . . ?
C19 N9 N10 C18 179.8(19) . . . . ?
Co1 N9 N10 C18 5(2) . . . . ?
C9 C10 N1 C6 3(3) . . . . ?
C11 C10 N1 C6 -179.2(16) . . . . ?
C9 C10 N1 Co2 179.0(15) . . . . ?
C11 C10 N1 Co2 -3(2) . . . . ?
C7 C6 N1 C10 -3(3) . . . . ?
C4 C6 N1 C10 176.7(17) . . . . ?
C7 C6 N1 Co2 -179.0(14) . . . . ?
C4 C6 N1 Co2 0(2) . . . . ?
C12 C11 N2 N3 11(3) . . . . ?
C10 C11 N2 N3 -176.3(16) . . . . ?
C12 C11 N2 Co2 -168.3(15) . . . . ?
C10 C11 N2 Co2 5(2) . . . . ?
O1 C13 N3 N2 1(4) . . . . ?
C14 C13 N3 N2 -171(2) . . . . ?
C11 N2 N3 C13 -176(2) . . . . ?
Co2 N2 N3 C13 3(2) . . . . ?
C6 C4 N4 N5 -172.3(16) . . . . ?
C5 C4 N4 N5 13(3) . . . . ?
C6 C4 N4 Co2 3(2) . . . . ?
C5 C4 N4 Co2 -172.0(15) . . . . ?
C4 N4 N5 C3 172.4(18) . . . . ?
Co2 N4 N5 C3 -3(2) . . . . ?
O2 C3 N5 N4 7(3) . . . . ?
C2 C3 N5 N4 -173.2(17) . . . . ?
N8 C28 O5 Co1 -3(3) . . . . ?
C29 C28 O5 Co1 177.2(15) . . . . ?
N8 C28 O5 K2 -156.1(14) . . . . ?
C29 C28 O5 K2 24(3) . . . . ?
N10 C18 O6 Co1 10(3) . . . . ?
C17 C18 O6 Co1 -173.4(15) . . . . ?
N10 C18 O6 K2 160.8(14) . . . . ?
C17 C18 O6 K2 -22(3) . . . . ?
C30 C29 O8 K2 -113(2) . . . . ?
C28 C29 O8 K2 5(2) . . . . ?
C18 C17 O12 K1 154.1(14) . . . 1_445 ?
C16 C17 O12 K1 41(3) . . . 1_445 ?
C18 C17 O12 K2 34(2) . . . . ?
C16 C17 O12 K2 -79.1(17) . . . . ?
N3 C13 O1 Co2 -4(3) . . . . ?
C14 C13 O1 Co2 168.1(18) . . . . ?
N3 C13 O1 K1 136.9(18) . . . . ?
C14 C13 O1 K1 -51(3) . . . . ?
N5 C3 O2 Co2 -8(3) . . . . ?
C2 C3 O2 Co2 172.9(16) . . . . ?
N5 C3 O2 K1 -153.2(16) . . . . ?
C2 C3 O2 K1 27(3) . . . . ?
K1 C41 Fe2 C37 -34.0(11) . . . . ?
K1 C41 Fe2 C39 144.0(11) . . . . ?
K1 C41 Fe2 C40 -124.8(12) . . . . ?
K1 C41 Fe2 C38 54.4(11) . . . . ?
C1 C2 O4 K2 58(3) . . . 1_665 ?
C3 C2 O4 K2 173.9(17) . . . 1_665 ?
C1 C2 O4 K1 -123.2(16) . . . . ?
C3 C2 O4 K1 -7(3) . . . . ?

_refine_diff_density_max         1.542
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.148

