# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2035842'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2020-12-02 deposited with the CCDC.	2020-12-16 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         'C28 H32 Co2 N9 O8'
_chemical_formula_sum            'C28 H32 Co2 N9 O8'
_chemical_formula_weight         740.49

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.2657(7)
_cell_length_b                   22.2015(16)
_cell_length_c                   15.3398(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.713(2)
_cell_angle_gamma                90
_cell_volume                     3127.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      25.142

_exptl_crystal_description       Block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   0.674
_exptl_transmission_factor_max   0.799
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.125
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86716
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.433
_diffrn_reflns_theta_max         25.142
_diffrn_reflns_theta_full        25.142
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5539
_reflns_number_gt                5231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.1073P)²+2.9891P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.071(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5539
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1798
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.177
_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
Co1 Co 0.35032(5) 0.62857(2) 0.78645(3) 0.0383(2) Uani 1 1 d . . . . .
Co2 Co 0.59149(6) 0.71660(2) 0.84230(3) 0.0466(2) Uani 1 1 d . . . . .
O1 O 0.3738(3) 0.71529(11) 0.80008(17) 0.0470(6) Uani 1 1 d . . . . .
O2 O 0.5263(2) 0.63241(10) 0.86947(16) 0.0393(5) Uani 1 1 d . . . . .
O3 O 0.5473(4) 0.80516(14) 0.7666(2) 0.0706(9) Uani 1 1 d . . . . .
O4 O 0.7991(3) 0.66810(15) 0.8904(2) 0.0618(8) Uani 1 1 d . . . . .
O5 O 0.4535(3) 0.62746(11) 0.68418(16) 0.0427(6) Uani 1 1 d . . . . .
O6 O 0.6405(3) 0.69130(13) 0.72021(16) 0.0516(7) Uani 1 1 d . . . . .
O7 O 0.4026(7) 0.5322(3) 0.3974(3) 0.136(2) Uani 1 1 d . . . . .
O8 O 0.5003(6) 0.5707(3) 0.2935(3) 0.1172(17) Uani 1 1 d . . . . .
N1 N 0.1705(4) 0.63716(16) 0.7018(2) 0.0512(8) Uani 1 1 d . . . . .
N2 N 0.3546(3) 0.53908(15) 0.7839(2) 0.0444(7) Uani 1 1 d . . . . .
N3 N 0.2313(3) 0.62360(17) 0.8792(2) 0.0540(9) Uani 1 1 d . . . . .
N4 N 0.6497(7) 0.7683(2) 0.9434(3) 0.1003(10) Uani 1 1 d . . . . .
N5 N 0.2767(3) 0.64355(14) 0.9500(2) 0.0443(7) Uani 1 1 d . . . . .
N6 N 0.3097(4) 0.6606(2) 1.0195(2) 0.0674(10) Uani 1 1 d . . . . .
N7 N 0.6327(7) 0.8114(2) 0.9697(3) 0.1003(10) Uani 1 1 d . . . . .
N8 N 0.6104(7) 0.8578(2) 1.0022(3) 0.1003(10) Uani 1 1 d . . . . .
N9 N 0.4785(5) 0.5696(2) 0.3693(3) 0.0801(12) Uani 1 1 d . . . . .
C1 C 0.6597(8) 0.8373(3) 0.7314(5) 0.104(2) Uani 1 1 d . . . . .
H1A H 0.748700 0.834309 0.771221 0.156 Uiso 1 1 calc R U . . .
H1B H 0.673690 0.820232 0.675624 0.156 Uiso 1 1 calc R U . . .
H1C H 0.632450 0.878823 0.723697 0.156 Uiso 1 1 calc R U . . .
C2 C 0.4085(6) 0.80350(19) 0.7194(3) 0.0659(13) Uani 1 1 d . . . . .
C3 C 0.3525(8) 0.8480(3) 0.6592(3) 0.0889(11) Uani 1 1 d . . . . .
H3 H 0.408044 0.881235 0.647674 0.107 Uiso 1 1 calc R U . . .
C4 C 0.2111(8) 0.8407(2) 0.6176(3) 0.0889(11) Uani 1 1 d . . . . .
H4 H 0.171876 0.870000 0.578056 0.107 Uiso 1 1 calc R U . . .
C5 C 0.1282(8) 0.7926(2) 0.6323(3) 0.0889(11) Uani 1 1 d . . . . .
H5 H 0.035116 0.788840 0.601416 0.107 Uiso 1 1 calc R U . . .
C6 C 0.1810(6) 0.7487(2) 0.6933(3) 0.0669(13) Uani 1 1 d . . . . .
C7 C 0.3217(5) 0.75520(18) 0.7372(2) 0.0551(10) Uani 1 1 d . . . . .
C8 C 0.0953(5) 0.6963(2) 0.7139(3) 0.0686(13) Uani 1 1 d . . . . .
H8A H 0.002338 0.696895 0.676333 0.082 Uiso 1 1 calc R U . . .
H8B H 0.076065 0.699393 0.774387 0.082 Uiso 1 1 calc R U . . .
C9 C 0.0588(5) 0.5885(2) 0.6964(3) 0.0657(12) Uani 1 1 d . . . . .
H9A H -0.015491 0.597105 0.647196 0.079 Uiso 1 1 calc R U . . .
H9B H 0.012518 0.589698 0.749455 0.079 Uiso 1 1 calc R U . . .
C10 C 0.1148(5) 0.5252(2) 0.6855(3) 0.0626(11) Uani 1 1 d . . . . .
C11 C -0.0193(6) 0.4836(3) 0.6782(4) 0.0888(18) Uani 1 1 d . . . . .
H11A H 0.010684 0.442671 0.671166 0.133 Uiso 1 1 calc R U . . .
H11B H -0.064735 0.486909 0.730678 0.133 Uiso 1 1 calc R U . . .
H11C H -0.087306 0.495209 0.628263 0.133 Uiso 1 1 calc R U . . .
C12 C 0.1882(6) 0.5181(2) 0.6022(3) 0.0669(12) Uani 1 1 d . . . . .
H12A H 0.221735 0.477394 0.598246 0.100 Uiso 1 1 calc R U . . .
H12B H 0.119391 0.527260 0.551443 0.100 Uiso 1 1 calc R U . . .
H12C H 0.269475 0.545162 0.604871 0.100 Uiso 1 1 calc R U . . .
C13 C 0.2141(5) 0.5060(2) 0.7676(3) 0.0584(10) Uani 1 1 d . . . . .
H13A H 0.162508 0.511425 0.818027 0.070 Uiso 1 1 calc R U . . .
H13B H 0.234657 0.463342 0.763054 0.070 Uiso 1 1 calc R U . . .
C14 C 0.4382(5) 0.51205(17) 0.8661(2) 0.0511(9) Uani 1 1 d . . . . .
H14A H 0.394528 0.525247 0.916858 0.061 Uiso 1 1 calc R U . . .
H14B H 0.430569 0.468507 0.862865 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5948(4) 0.52943(18) 0.8780(2) 0.0480(8) Uani 1 1 d . . . . .
C16 C 0.7069(6) 0.4864(2) 0.8940(3) 0.0638(11) Uani 1 1 d . . . . .
H16 H 0.684327 0.445544 0.893278 0.077 Uiso 1 1 calc R U . . .
C17 C 0.8483(6) 0.5046(3) 0.9106(3) 0.0741(14) Uani 1 1 d . . . . .
H17 H 0.921509 0.475881 0.921900 0.089 Uiso 1 1 calc R U . . .
C18 C 0.8847(5) 0.5645(3) 0.9111(3) 0.0661(12) Uani 1 1 d . . . . .
H18 H 0.981762 0.576141 0.922775 0.079 Uiso 1 1 calc R U . . .
C19 C 0.7769(4) 0.6074(2) 0.8941(2) 0.0497(9) Uani 1 1 d . . . . .
C20 C 0.6297(4) 0.58979(17) 0.8796(2) 0.0418(8) Uani 1 1 d . . . . .
C21 C 0.9269(5) 0.6939(3) 0.9397(4) 0.0749(14) Uani 1 1 d . . . . .
H21A H 0.927038 0.736621 0.930430 0.112 Uiso 1 1 calc R U . . .
H21B H 0.927100 0.685632 1.001132 0.112 Uiso 1 1 calc R U . . .
H21C H 1.012189 0.676545 0.920411 0.112 Uiso 1 1 calc R U . . .
C22 C 0.5626(4) 0.65830(16) 0.6678(2) 0.0420(8) Uani 1 1 d . . . . .
C23 C 0.5957(4) 0.65510(16) 0.5748(2) 0.0427(8) Uani 1 1 d . . . . .
C24 C 0.6978(4) 0.69394(18) 0.5465(3) 0.0527(9) Uani 1 1 d . . . . .
H24 H 0.747956 0.720926 0.585923 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7250(6) 0.6926(2) 0.4600(3) 0.0662(12) Uani 1 1 d . . . . .
H25 H 0.792961 0.718941 0.441736 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6534(6) 0.6530(2) 0.4011(3) 0.0638(11) Uani 1 1 d . . . . .
H26 H 0.671321 0.652082 0.342920 0.077 Uiso 1 1 calc R U . . .
C27 C 0.5538(5) 0.6144(2) 0.4305(3) 0.0569(10) Uani 1 1 d . . . . .
C28 C 0.5218(5) 0.61457(19) 0.5158(3) 0.0534(9) Uani 1 1 d . . . . .
H28 H 0.452922 0.588341 0.533305 0.064 Uiso 1 1 calc R U . . .
H1 H 0.208(5) 0.644(2) 0.650(3) 0.053(11) Uiso 1 1 d . . . . .
H2 H 0.399(4) 0.5318(17) 0.742(3) 0.038(10) Uiso 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
Co1 N3 1.917(3) . ?
Co1 O2 1.931(2) . ?
Co1 O5 1.944(2) . ?
Co1 O1 1.946(3) . ?
Co1 N1 1.979(3) . ?
Co1 N2 1.988(3) . ?
Co2 N4 1.946(5) . ?
Co2 O2 2.025(2) . ?
Co2 O1 2.034(3) . ?
Co2 O6 2.063(3) . ?
Co2 O4 2.242(3) . ?
Co2 O3 2.292(3) . ?
O1 C7 1.351(5) . ?
O2 C20 1.341(4) . ?
O3 C2 1.389(7) . ?
O3 C1 1.426(7) . ?
O4 C19 1.365(6) . ?
O4 C21 1.435(5) . ?
O5 C22 1.274(4) . ?
O6 C22 1.244(4) . ?
O7 N9 1.203(7) . ?
O8 N9 1.208(6) . ?
N1 C9 1.491(6) . ?
N1 C8 1.511(6) . ?
N1 H1 0.92(5) . ?
N2 C13 1.487(5) . ?
N2 C14 1.512(5) . ?
N2 H2 0.83(4) . ?
N3 N5 1.195(5) . ?
N4 N7 1.058(7) . ?
N5 N6 1.134(5) . ?
N7 N8 1.176(7) . ?
N9 C27 1.478(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.389(7) . ?
C2 C3 1.404(6) . ?
C3 C4 1.388(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.351(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(7) . ?
C6 C8 1.466(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.514(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C13 1.518(6) . ?
C10 C12 1.534(7) . ?
C10 C11 1.540(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.489(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.378(6) . ?
C15 C16 1.408(6) . ?
C16 C17 1.362(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.408(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.501(5) . ?
C23 C28 1.389(5) . ?
C23 C24 1.392(5) . ?
C24 C25 1.384(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9300 . ?

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 Co1 O2 91.81(12) . . ?
N3 Co1 O5 173.08(12) . . ?
O2 Co1 O5 93.99(11) . . ?
N3 Co1 O1 92.54(14) . . ?
O2 Co1 O1 79.23(10) . . ?
O5 Co1 O1 92.26(11) . . ?
N3 Co1 N1 88.59(15) . . ?
O2 Co1 N1 171.94(13) . . ?
O5 Co1 N1 86.19(13) . . ?
O1 Co1 N1 92.71(13) . . ?
N3 Co1 N2 88.40(15) . . ?
O2 Co1 N2 92.29(11) . . ?
O5 Co1 N2 87.60(12) . . ?
O1 Co1 N2 171.49(12) . . ?
N1 Co1 N2 95.77(14) . . ?
N4 Co2 O2 116.01(19) . . ?
N4 Co2 O1 114.8(2) . . ?
O2 Co2 O1 75.04(10) . . ?
N4 Co2 O6 144.4(2) . . ?
O2 Co2 O6 92.50(10) . . ?
O1 Co2 O6 92.11(11) . . ?
N4 Co2 O4 83.5(2) . . ?
O2 Co2 O4 75.84(10) . . ?
O1 Co2 O4 150.29(11) . . ?
O6 Co2 O4 83.37(12) . . ?
N4 Co2 O3 84.80(19) . . ?
O2 Co2 O3 149.12(12) . . ?
O1 Co2 O3 75.47(12) . . ?
O6 Co2 O3 79.61(12) . . ?
O4 Co2 O3 131.75(13) . . ?
C7 O1 Co1 123.2(2) . . ?
C7 O1 Co2 117.5(3) . . ?
Co1 O1 Co2 98.05(11) . . ?
C20 O2 Co1 124.9(2) . . ?
C20 O2 Co2 116.5(2) . . ?
Co1 O2 Co2 98.85(10) . . ?
C2 O3 C1 119.2(5) . . ?
C2 O3 Co2 109.3(3) . . ?
C1 O3 Co2 122.0(4) . . ?
C19 O4 C21 119.3(4) . . ?
C19 O4 Co2 111.1(2) . . ?
C21 O4 Co2 126.4(3) . . ?
C22 O5 Co1 129.9(2) . . ?
C22 O6 Co2 124.6(2) . . ?
C9 N1 C8 108.0(4) . . ?
C9 N1 Co1 118.9(3) . . ?
C8 N1 Co1 111.4(3) . . ?
C9 N1 H1 115(3) . . ?
C8 N1 H1 101(3) . . ?
Co1 N1 H1 101(3) . . ?
C13 N2 C14 106.4(3) . . ?
C13 N2 Co1 118.6(3) . . ?
C14 N2 Co1 112.9(2) . . ?
C13 N2 H2 107(3) . . ?
C14 N2 H2 109(3) . . ?
Co1 N2 H2 103(3) . . ?
N5 N3 Co1 119.1(3) . . ?
N7 N4 Co2 142.9(6) . . ?
N6 N5 N3 174.3(4) . . ?
N4 N7 N8 176.5(8) . . ?
O7 N9 O8 122.8(5) . . ?
O7 N9 C27 119.1(4) . . ?
O8 N9 C27 118.1(5) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C7 116.0(4) . . ?
O3 C2 C3 124.0(5) . . ?
C7 C2 C3 120.0(5) . . ?
C4 C3 C2 117.6(6) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C5 C4 C3 122.6(5) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 118.3(6) . . ?
C7 C6 C8 118.5(4) . . ?
C5 C6 C8 123.2(5) . . ?
O1 C7 C2 119.0(4) . . ?
O1 C7 C6 120.0(4) . . ?
C2 C7 C6 121.0(4) . . ?
C6 C8 N1 113.0(4) . . ?
C6 C8 H8A 109.0 . . ?
N1 C8 H8A 109.0 . . ?
C6 C8 H8B 109.0 . . ?
N1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 C10 115.7(4) . . ?
N1 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 C13 110.3(4) . . ?
C9 C10 C12 112.6(4) . . ?
C13 C10 C12 112.0(4) . . ?
C9 C10 C11 106.2(4) . . ?
C13 C10 C11 106.5(4) . . ?
C12 C10 C11 108.7(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C10 114.8(3) . . ?
N2 C13 H13A 108.6 . . ?
C10 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
C10 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 N2 112.4(3) . . ?
C15 C14 H14A 109.1 . . ?
N2 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
N2 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C20 C15 C16 119.4(4) . . ?
C20 C15 C14 118.5(3) . . ?
C16 C15 C14 121.9(4) . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
O4 C19 C18 125.5(4) . . ?
O4 C19 C20 114.6(3) . . ?
C18 C19 C20 119.9(4) . . ?
O2 C20 C15 121.5(3) . . ?
O2 C20 C19 119.0(3) . . ?
C15 C20 C19 119.5(3) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C22 O5 126.6(3) . . ?
O6 C22 C23 117.9(3) . . ?
O5 C22 C23 115.5(3) . . ?
C28 C23 C24 119.6(3) . . ?
C28 C23 C22 120.3(3) . . ?
C24 C23 C22 120.1(3) . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 118.1(4) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C26 C27 C28 123.2(4) . . ?
C26 C27 N9 119.4(4) . . ?
C28 C27 N9 117.4(4) . . ?
C27 C28 C23 118.0(4) . . ?
C27 C28 H28 121.0 . . ?
C23 C28 H28 121.0 . . ?

_refine_diff_density_max         1.355
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.255

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2035843'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2020-12-02 deposited with the CCDC.	2020-12-16 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         'C30 H36 Co2 N9 O8'
_chemical_formula_sum            'C30 H36 Co2 N9 O8'
_chemical_formula_weight         768.54

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.5254(8)
_cell_length_b                   22.8815(17)
_cell_length_c                   15.1233(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.535(3)
_cell_angle_gamma                90
_cell_volume                     3274.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      26.444

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             1588
_exptl_transmission_factor_min   0.656
_exptl_transmission_factor_max   0.724
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    1.078
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32031
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.711
_diffrn_reflns_theta_max         25.181
_diffrn_reflns_theta_full        25.181
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5829
_reflns_number_gt                5162
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.1922P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5829
_refine_ls_number_parameters     460
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2259
_refine_ls_wR_factor_gt          0.2162
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.037
_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
N8 N 0.304(7) 0.8427(17) -0.026(4) 0.105(11) Uani 0.39(17) 1 d . . P A 1
N8A N 0.344(8) 0.8428(8) -0.014(2) 0.109(9) Uani 0.61(17) 1 d . . P A 2
Co1 Co 0.65994(4) 0.62466(2) 0.20050(3) 0.0266(2) Uani 1 1 d . . . . .
Co2 Co 0.41897(5) 0.70313(2) 0.13740(3) 0.0354(2) Uani 1 1 d . . . . .
O1 O 0.6255(3) 0.70743(10) 0.18296(17) 0.0332(6) Uani 1 1 d . . . . .
O2 O 0.4910(3) 0.62179(9) 0.11548(17) 0.0314(6) Uani 1 1 d . . . . .
O3 O 0.4475(3) 0.79397(12) 0.2147(2) 0.0548(8) Uani 1 1 d . . . . .
O4 O 0.2214(3) 0.64858(14) 0.0788(2) 0.0517(8) Uani 1 1 d . . . . .
O5 O 0.5525(2) 0.62360(10) 0.30249(17) 0.0315(6) Uani 1 1 d . . . . .
O6 O 0.3620(3) 0.67866(12) 0.25789(17) 0.0398(6) Uani 1 1 d . . . . .
O7 O 0.5909(6) 0.5359(2) 0.5946(3) 0.1106(18) Uani 1 1 d . . . . .
O8 O 0.4534(5) 0.56136(19) 0.6900(2) 0.0835(12) Uani 1 1 d . . . . .
N1 N 0.8304(3) 0.63983(15) 0.2840(2) 0.0354(7) Uani 1 1 d D . . . .
N2 N 0.6703(3) 0.53885(14) 0.2115(2) 0.0329(7) Uani 1 1 d . . . . .
N3 N 0.7772(3) 0.62046(14) 0.1063(2) 0.0393(8) Uani 1 1 d . . . . .
N4 N 0.4035(5) 0.75128(19) 0.0306(3) 0.0642(11) Uani 1 1 d . . . . .
N5 N 0.7350(3) 0.64536(14) 0.0375(2) 0.0394(8) Uani 1 1 d . . . . .
N6 N 0.7022(4) 0.66809(19) -0.0291(3) 0.0631(10) Uani 1 1 d . . . . .
N7 N 0.3675(4) 0.79774(18) 0.0078(3) 0.0573(10) Uani 1 1 d . . . . .
N9 N 0.4944(5) 0.5639(2) 0.6166(3) 0.0627(10) Uani 1 1 d . . . . .
C1 C 0.2038(7) 0.8158(3) 0.2173(5) 0.107(2) Uani 1 1 d D . . . .
H1A H 0.137795 0.839138 0.245268 0.160 Uiso 1 1 calc R U . . .
H1B H 0.194924 0.824215 0.154720 0.160 Uiso 1 1 calc R U . . .
H1C H 0.184410 0.775120 0.225969 0.160 Uiso 1 1 calc R U . . .
C2 C 0.3461(7) 0.8290(3) 0.2563(5) 0.095(2) Uani 1 1 d D . . . .
H2A H 0.354995 0.820980 0.319685 0.114 Uiso 1 1 calc R U . . .
H2B H 0.365531 0.870176 0.248291 0.114 Uiso 1 1 calc R U . . .
C3 C 0.5829(5) 0.79702(16) 0.2546(3) 0.0464(10) Uani 1 1 d . . . . .
C4 C 0.6359(6) 0.84355(18) 0.3089(3) 0.0633(13) Uani 1 1 d . . . . .
H4 H 0.578032 0.875031 0.318969 0.076 Uiso 1 1 calc R U . . .
C5 C 0.7750(7) 0.8423(2) 0.3474(3) 0.0716(16) Uani 1 1 d . . . . .
H5 H 0.810824 0.873822 0.381644 0.086 Uiso 1 1 calc R U . . .
C6 C 0.8607(6) 0.7955(2) 0.3359(3) 0.0625(13) Uani 1 1 d . . . . .
H6 H 0.952684 0.794732 0.364194 0.075 Uiso 1 1 calc R U . . .
C7 C 0.8098(4) 0.74905(18) 0.2817(3) 0.0462(10) Uani 1 1 d . . . . .
C8 C 0.6722(4) 0.75048(15) 0.2398(2) 0.0372(8) Uani 1 1 d . . . . .
C9 C 0.8980(4) 0.69783(18) 0.2657(3) 0.0481(10) Uani 1 1 d . . . . .
H9A H 0.987405 0.701004 0.303091 0.058 Uiso 1 1 calc R U . . .
H9B H 0.917910 0.698467 0.204193 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9455(4) 0.59664(19) 0.2947(3) 0.0462(10) Uani 1 1 d . . . . .
H10A H 1.013347 0.608844 0.344005 0.055 Uiso 1 1 calc R U . . .
H10B H 0.993407 0.597224 0.241461 0.055 Uiso 1 1 calc R U . . .
C11 C 0.9020(4) 0.53400(19) 0.3115(3) 0.0456(10) Uani 1 1 d . . . . .
C12 C 0.8283(5) 0.52867(19) 0.3963(3) 0.0500(10) Uani 1 1 d . . . . .
H12A H 0.889144 0.543835 0.446007 0.075 Uiso 1 1 calc R U . . .
H12B H 0.741767 0.550534 0.389208 0.075 Uiso 1 1 calc R U . . .
H12C H 0.808082 0.488323 0.406758 0.075 Uiso 1 1 calc R U . . .
C13 C 1.0375(5) 0.4970(2) 0.3245(4) 0.0717(15) Uani 1 1 d . . . . .
H13A H 1.097357 0.510996 0.375534 0.108 Uiso 1 1 calc R U . . .
H13B H 1.013437 0.456914 0.333573 0.108 Uiso 1 1 calc R U . . .
H13C H 1.086495 0.500133 0.272633 0.108 Uiso 1 1 calc R U . . .
C14 C 0.8105(4) 0.51062(18) 0.2304(3) 0.0440(9) Uani 1 1 d . . . . .
H14A H 0.861263 0.515362 0.178789 0.053 Uiso 1 1 calc R U . . .
H14B H 0.796412 0.469074 0.238574 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5946(4) 0.50792(16) 0.1317(3) 0.0394(8) Uani 1 1 d . . . . .
H15A H 0.636071 0.519895 0.078883 0.047 Uiso 1 1 calc R U . . .
H15B H 0.609052 0.466144 0.138868 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4412(4) 0.51996(17) 0.1184(2) 0.0382(8) Uani 1 1 d . . . . .
C17 C 0.3420(5) 0.47514(19) 0.1095(3) 0.0506(10) Uani 1 1 d . . . . .
H17 H 0.371110 0.436467 0.116612 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2018(5) 0.4879(2) 0.0904(3) 0.0610(13) Uani 1 1 d . . . . .
H18 H 0.136216 0.457702 0.083986 0.073 Uiso 1 1 calc R U . . .
C19 C 0.1559(4) 0.5451(2) 0.0804(3) 0.0562(12) Uani 1 1 d . . . . .
H19 H 0.060103 0.553283 0.067865 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2535(4) 0.59000(18) 0.0893(3) 0.0429(9) Uani 1 1 d . . . . .
C21 C 0.3972(4) 0.57791(17) 0.1089(2) 0.0354(8) Uani 1 1 d . . . . .
C22 C 0.0813(4) 0.6623(3) 0.0396(4) 0.0648(14) Uani 1 1 d . . . . .
H22A H 0.014002 0.649586 0.079124 0.078 Uiso 1 1 calc R U . . .
H22B H 0.061535 0.641173 -0.016010 0.078 Uiso 1 1 calc R U . . .
C23 C 0.0631(6) 0.7247(3) 0.0226(5) 0.088(2) Uani 1 1 d . . . . .
H23A H -0.031862 0.732154 -0.003546 0.132 Uiso 1 1 calc R U . . .
H23B H 0.080764 0.745798 0.077686 0.132 Uiso 1 1 calc R U . . .
H23C H 0.128271 0.737390 -0.017395 0.132 Uiso 1 1 calc R U . . .
C24 C 0.4384(3) 0.64954(14) 0.3142(2) 0.0309(7) Uani 1 1 d . . . . .
C25 C 0.3932(4) 0.64448(15) 0.4055(2) 0.0324(7) Uani 1 1 d . . . . .
C26 C 0.2830(4) 0.67904(18) 0.4309(3) 0.0400(9) Uani 1 1 d . . . . .
H26 H 0.235453 0.704239 0.389565 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2437(4) 0.6766(2) 0.5151(3) 0.0514(11) Uani 1 1 d . . . . .
H27 H 0.169844 0.699798 0.530128 0.062 Uiso 1 1 calc R U . . .
C28 C 0.3132(5) 0.6400(2) 0.5776(3) 0.0520(11) Uani 1 1 d . . . . .
H28 H 0.288457 0.638414 0.635293 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4219(4) 0.60518(18) 0.5520(3) 0.0441(9) Uani 1 1 d . . . . .
C30 C 0.4636(4) 0.60789(17) 0.4686(3) 0.0402(9) Uani 1 1 d . . . . .
H30 H 0.538918 0.585261 0.454300 0.048 Uiso 1 1 calc R U . . .
H1 H 0.803(4) 0.6457(17) 0.3362(16) 0.036(11) Uiso 1 1 d D . . . .
H2 H 0.625(4) 0.5338(15) 0.252(3) 0.020(9) Uiso 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
N8 N7 1.27(5) . ?
N8A N7 1.10(3) . ?
Co1 N3 1.910(3) . ?
Co1 O1 1.935(2) . ?
Co1 O2 1.943(2) . ?
Co1 O5 1.946(2) . ?
Co1 N1 1.971(3) . ?
Co1 N2 1.972(3) . ?
Co1 Co2 2.9841(6) . ?
Co2 N4 1.947(4) . ?
Co2 O1 2.011(3) . ?
Co2 O2 2.024(2) . ?
Co2 O6 2.038(3) . ?
Co2 O4 2.346(3) . ?
Co2 O3 2.385(3) . ?
O1 C8 1.349(4) . ?
O2 C21 1.340(4) . ?
O3 C3 1.362(6) . ?
O3 C2 1.453(6) . ?
O4 C20 1.380(5) . ?
O4 C22 1.432(5) . ?
O5 C24 1.269(4) . ?
O6 C24 1.248(4) . ?
O7 N9 1.197(6) . ?
O8 N9 1.219(5) . ?
N1 C10 1.472(5) . ?
N1 C9 1.514(5) . ?
N1 H1 0.869(19) . ?
N2 C14 1.481(5) . ?
N2 C15 1.510(5) . ?
N2 H2 0.79(4) . ?
N3 N5 1.215(5) . ?
N4 N7 1.157(6) . ?
N5 N6 1.144(5) . ?
N9 C29 1.474(6) . ?
C1 C2 1.447(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.397(6) . ?
C3 C4 1.403(6) . ?
C4 C5 1.386(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(6) . ?
C7 C9 1.478(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.521(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C14 1.518(6) . ?
C11 C12 1.536(6) . ?
C11 C13 1.538(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.478(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.391(5) . ?
C16 C21 1.393(6) . ?
C17 C18 1.365(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(5) . ?
C22 C23 1.458(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.497(5) . ?
C25 C30 1.384(5) . ?
C25 C26 1.403(5) . ?
C26 C27 1.368(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.396(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(5) . ?
C30 H30 0.9300 . ?

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 Co1 O1 92.96(12) . . ?
N3 Co1 O2 90.90(12) . . ?
O1 Co1 O2 80.07(10) . . ?
N3 Co1 O5 174.55(12) . . ?
O1 Co1 O5 91.41(10) . . ?
O2 Co1 O5 93.07(11) . . ?
N3 Co1 N1 88.71(13) . . ?
O1 Co1 N1 91.71(13) . . ?
O2 Co1 N1 171.75(12) . . ?
O5 Co1 N1 87.90(12) . . ?
N3 Co1 N2 89.14(13) . . ?
O1 Co1 N2 172.76(11) . . ?
O2 Co1 N2 92.98(11) . . ?
O5 Co1 N2 86.93(11) . . ?
N1 Co1 N2 95.26(14) . . ?
N3 Co1 Co2 106.61(10) . . ?
O1 Co1 Co2 41.84(7) . . ?
O2 Co1 Co2 42.26(7) . . ?
O5 Co1 Co2 78.83(7) . . ?
N1 Co1 Co2 130.27(11) . . ?
N2 Co1 Co2 130.95(9) . . ?
N4 Co2 O1 103.61(15) . . ?
N4 Co2 O2 112.30(15) . . ?
O1 Co2 O2 76.38(9) . . ?
N4 Co2 O6 153.45(15) . . ?
O1 Co2 O6 93.26(10) . . ?
O2 Co2 O6 91.35(11) . . ?
N4 Co2 O4 90.34(15) . . ?
O1 Co2 O4 150.05(10) . . ?
O2 Co2 O4 73.81(10) . . ?
O6 Co2 O4 84.71(11) . . ?
N4 Co2 O3 84.67(16) . . ?
O1 Co2 O3 74.75(10) . . ?
O2 Co2 O3 149.29(10) . . ?
O6 Co2 O3 80.12(11) . . ?
O4 Co2 O3 133.68(11) . . ?
N4 Co2 Co1 126.06(13) . . ?
O1 Co2 Co1 39.93(7) . . ?
O2 Co2 Co1 40.20(7) . . ?
O6 Co2 Co1 79.76(7) . . ?
O4 Co2 Co1 110.81(7) . . ?
O3 Co2 Co1 109.09(8) . . ?
C8 O1 Co1 126.1(2) . . ?
C8 O1 Co2 119.5(2) . . ?
Co1 O1 Co2 98.23(10) . . ?
C21 O2 Co1 124.7(2) . . ?
C21 O2 Co2 117.7(2) . . ?
Co1 O2 Co2 97.54(10) . . ?
C3 O3 C2 115.0(4) . . ?
C3 O3 Co2 108.1(2) . . ?
C2 O3 Co2 130.5(3) . . ?
C20 O4 C22 116.4(3) . . ?
C20 O4 Co2 108.4(2) . . ?
C22 O4 Co2 135.2(3) . . ?
C24 O5 Co1 129.9(2) . . ?
C24 O6 Co2 124.2(2) . . ?
C10 N1 C9 106.3(3) . . ?
C10 N1 Co1 120.1(3) . . ?
C9 N1 Co1 111.9(3) . . ?
C10 N1 H1 107(3) . . ?
C9 N1 H1 102(3) . . ?
Co1 N1 H1 107(3) . . ?
C14 N2 C15 106.7(3) . . ?
C14 N2 Co1 119.1(3) . . ?
C15 N2 Co1 112.6(2) . . ?
C14 N2 H2 110(2) . . ?
C15 N2 H2 107(3) . . ?
Co1 N2 H2 101(2) . . ?
N5 N3 Co1 116.8(3) . . ?
N7 N4 Co2 139.4(4) . . ?
N6 N5 N3 176.2(4) . . ?
N8A N7 N4 175(4) . . ?
N4 N7 N8 167(3) . . ?
O7 N9 O8 124.3(4) . . ?
O7 N9 C29 118.3(4) . . ?
O8 N9 C29 117.4(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 O3 110.2(5) . . ?
C1 C2 H2A 109.6 . . ?
O3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
O3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O3 C3 C8 116.9(4) . . ?
O3 C3 C4 123.9(4) . . ?
C8 C3 C4 119.2(4) . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 C9 117.9(4) . . ?
C6 C7 C9 122.3(4) . . ?
O1 C8 C7 120.0(3) . . ?
O1 C8 C3 119.7(4) . . ?
C7 C8 C3 120.3(4) . . ?
C7 C9 N1 113.8(3) . . ?
C7 C9 H9A 108.8 . . ?
N1 C9 H9A 108.8 . . ?
C7 C9 H9B 108.8 . . ?
N1 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N1 C10 C11 115.9(3) . . ?
N1 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
N1 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C14 C11 C10 109.9(4) . . ?
C14 C11 C12 111.8(4) . . ?
C10 C11 C12 111.9(4) . . ?
C14 C11 C13 107.9(4) . . ?
C10 C11 C13 107.4(4) . . ?
C12 C11 C13 107.8(4) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C11 115.1(3) . . ?
N2 C14 H14A 108.5 . . ?
C11 C14 H14A 108.5 . . ?
N2 C14 H14B 108.5 . . ?
C11 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 N2 113.3(3) . . ?
C16 C15 H15A 108.9 . . ?
N2 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N2 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C21 119.9(4) . . ?
C17 C16 C15 121.7(4) . . ?
C21 C16 C15 118.2(3) . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
O4 C20 C19 125.0(4) . . ?
O4 C20 C21 114.6(3) . . ?
C19 C20 C21 120.4(4) . . ?
O2 C21 C16 121.0(3) . . ?
O2 C21 C20 119.8(4) . . ?
C16 C21 C20 119.2(3) . . ?
O4 C22 C23 112.0(4) . . ?
O4 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
O4 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
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 . . ?
O6 C24 O5 126.6(3) . . ?
O6 C24 C25 117.7(3) . . ?
O5 C24 C25 115.7(3) . . ?
C30 C25 C26 118.1(3) . . ?
C30 C25 C24 121.0(3) . . ?
C26 C25 C24 120.8(3) . . ?
C27 C26 C25 121.7(4) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 118.1(4) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C30 C29 C28 122.2(4) . . ?
C30 C29 N9 118.6(4) . . ?
C28 C29 N9 119.2(4) . . ?
C29 C30 C25 119.7(4) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 N4 N7 N8 -105(8) . . . . ?
C3 O3 C2 C1 -171.3(5) . . . . ?
Co2 O3 C2 C1 -23.2(8) . . . . ?
C2 O3 C3 C8 157.4(5) . . . . ?
Co2 O3 C3 C8 2.5(4) . . . . ?
C2 O3 C3 C4 -22.5(6) . . . . ?
Co2 O3 C3 C4 -177.4(3) . . . . ?
O3 C3 C4 C5 179.3(4) . . . . ?
C8 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 C6 -2.2(7) . . . . ?
C4 C5 C6 C7 2.6(8) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C5 C6 C7 C9 179.0(4) . . . . ?
Co1 O1 C8 C7 42.5(4) . . . . ?
Co2 O1 C8 C7 170.6(3) . . . . ?
Co1 O1 C8 C3 -138.9(3) . . . . ?
Co2 O1 C8 C3 -10.8(4) . . . . ?
C6 C7 C8 O1 175.8(4) . . . . ?
C9 C7 C8 O1 -3.3(5) . . . . ?
C6 C7 C8 C3 -2.7(6) . . . . ?
C9 C7 C8 C3 178.1(4) . . . . ?
O3 C3 C8 O1 4.6(5) . . . . ?
C4 C3 C8 O1 -175.5(4) . . . . ?
O3 C3 C8 C7 -176.9(4) . . . . ?
C4 C3 C8 C7 3.1(6) . . . . ?
C8 C7 C9 N1 -53.3(5) . . . . ?
C6 C7 C9 N1 127.5(4) . . . . ?
C10 N1 C9 C7 -161.2(4) . . . . ?
Co1 N1 C9 C7 65.8(4) . . . . ?
C9 N1 C10 C11 -178.4(3) . . . . ?
Co1 N1 C10 C11 -50.1(5) . . . . ?
N1 C10 C11 C14 65.3(5) . . . . ?
N1 C10 C11 C12 -59.5(5) . . . . ?
N1 C10 C11 C13 -177.6(4) . . . . ?
C15 N2 C14 C11 -177.6(3) . . . . ?
Co1 N2 C14 C11 53.6(4) . . . . ?
C10 C11 C14 N2 -67.2(5) . . . . ?
C12 C11 C14 N2 57.7(5) . . . . ?
C13 C11 C14 N2 176.1(4) . . . . ?
C14 N2 C15 C16 164.9(3) . . . . ?
Co1 N2 C15 C16 -62.7(4) . . . . ?
N2 C15 C16 C17 -127.2(4) . . . . ?
N2 C15 C16 C21 57.0(4) . . . . ?
C21 C16 C17 C18 0.8(6) . . . . ?
C15 C16 C17 C18 -174.9(4) . . . . ?
C16 C17 C18 C19 -0.6(7) . . . . ?
C17 C18 C19 C20 0.5(7) . . . . ?
C22 O4 C20 C19 -12.5(6) . . . . ?
Co2 O4 C20 C19 165.6(4) . . . . ?
C22 O4 C20 C21 166.6(4) . . . . ?
Co2 O4 C20 C21 -15.4(4) . . . . ?
C18 C19 C20 O4 178.4(4) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
Co1 O2 C21 C16 -39.2(5) . . . . ?
Co2 O2 C21 C16 -162.2(3) . . . . ?
Co1 O2 C21 C20 143.0(3) . . . . ?
Co2 O2 C21 C20 20.1(4) . . . . ?
C17 C16 C21 O2 -178.7(4) . . . . ?
C15 C16 C21 O2 -2.8(5) . . . . ?
C17 C16 C21 C20 -0.9(5) . . . . ?
C15 C16 C21 C20 174.9(3) . . . . ?
O4 C20 C21 O2 -0.5(5) . . . . ?
C19 C20 C21 O2 178.6(4) . . . . ?
O4 C20 C21 C16 -178.3(3) . . . . ?
C19 C20 C21 C16 0.8(6) . . . . ?
C20 O4 C22 C23 -173.8(4) . . . . ?
Co2 O4 C22 C23 8.9(7) . . . . ?
Co2 O6 C24 O5 -10.6(5) . . . . ?
Co2 O6 C24 C25 168.9(2) . . . . ?
Co1 O5 C24 O6 6.4(5) . . . . ?
Co1 O5 C24 C25 -173.2(2) . . . . ?
O6 C24 C25 C30 172.9(3) . . . . ?
O5 C24 C25 C30 -7.5(5) . . . . ?
O6 C24 C25 C26 -10.5(5) . . . . ?
O5 C24 C25 C26 169.1(3) . . . . ?
C30 C25 C26 C27 -0.8(6) . . . . ?
C24 C25 C26 C27 -177.5(4) . . . . ?
C25 C26 C27 C28 0.5(7) . . . . ?
C26 C27 C28 C29 -1.1(7) . . . . ?
C27 C28 C29 C30 2.2(7) . . . . ?
C27 C28 C29 N9 -177.7(4) . . . . ?
O7 N9 C29 C30 2.9(7) . . . . ?
O8 N9 C29 C30 -178.5(4) . . . . ?
O7 N9 C29 C28 -177.3(5) . . . . ?
O8 N9 C29 C28 1.3(7) . . . . ?
C28 C29 C30 C25 -2.6(6) . . . . ?
N9 C29 C30 C25 177.3(4) . . . . ?
C26 C25 C30 C29 1.8(6) . . . . ?
C24 C25 C30 C29 178.5(3) . . . . ?

_refine_diff_density_max         1.157
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.204

