# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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. 
# 
#######################################################################

data_PCM-1
_database_code_depnum_ccdc_archive 'CCDC 1957679'
loop_
_audit_author_name
_audit_author_address
'Madhab C. Das'
'Department of Chemistry Indian Institute of Technology Kharagpur'
_audit_update_record             
;
2019-10-05 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 Co N8 O2'
_chemical_formula_weight         719.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.465(3)
_cell_length_b                   11.465(2)
_cell_length_c                   24.566(5)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 93.87(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     4908.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    5272
_cell_measurement_theta_min      2.254
_cell_measurement_theta_max      26.878

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.974
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.384
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65224
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         26.878
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5272
_reflns_number_gt                4906
_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       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0920P)²+45.8340P] 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         5272
_refine_ls_number_parameters     241
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2220
_refine_ls_wR_factor_gt          0.2196
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.072
_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
Co1 Co 0.5000 0.06607(5) 0.2500 0.0133(2) Uani 1 2 d S T P . .
OW1 O 0.39158(15) 0.0650(2) 0.21204(11) 0.0179(5) Uani 1 1 d . . . . .
N1 N 0.45432(17) 0.0721(3) 0.32997(11) 0.0169(6) Uani 1 1 d . . . . .
N4 N 0.5000 0.8728(3) 0.2500 0.0140(8) Uani 1 2 d S T P . .
N3 N 0.5000 0.2542(4) 0.2500 0.0191(9) Uani 1 2 d S T P . .
N2 N 0.3761(2) 0.0305(3) 0.60958(13) 0.0278(8) Uani 1 1 d . . . . .
C10 C 0.3819(2) -0.0092(4) 0.40001(15) 0.0243(8) Uani 1 1 d . . . . .
H10 H 0.3456 -0.0634 0.4098 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5000 0.6281(5) 0.2500 0.0240(11) Uani 1 2 d S T P . .
C7 C 0.4859(2) 0.1475(3) 0.36769(14) 0.0186(7) Uani 1 1 d . . . . .
H7 H 0.5211 0.2022 0.3567 0.022 Uiso 1 1 calc R U . . .
C11 C 0.4021(2) -0.0033(4) 0.34645(15) 0.0235(8) Uani 1 1 d . . . . .
H11 H 0.3784 -0.0538 0.3209 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4159(2) 0.0664(3) 0.43963(14) 0.0186(7) Uani 1 1 d . . . . .
C8 C 0.4681(2) 0.1470(3) 0.42172(14) 0.0188(7) Uani 1 1 d . . . . .
H8 H 0.4912 0.2005 0.4461 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5635(2) 0.8122(3) 0.26431(15) 0.0209(7) Uani 1 1 d . . . . .
H6 H 0.6082 0.8530 0.2748 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5659(2) 0.6906(3) 0.26428(15) 0.0205(7) Uani 1 1 d . . . . .
H5 H 0.6116 0.6518 0.2738 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5000 0.4991(4) 0.2500 0.0161(9) Uani 1 2 d S T P . .
C12 C 0.4001(2) 0.0547(3) 0.49825(14) 0.0208(7) Uani 1 1 d . . . . .
C14 C 0.4209(3) 0.1132(4) 0.59167(16) 0.0303(9) Uani 1 1 d . . . . .
H14 H 0.4449 0.1633 0.6173 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3513(2) -0.0294(4) 0.51666(16) 0.0285(9) Uani 1 1 d . . . . .
H16 H 0.3252 -0.0795 0.4921 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4343(2) 0.1301(4) 0.53743(16) 0.0271(8) Uani 1 1 d . . . . .
H13 H 0.4656 0.1908 0.5272 0.032 Uiso 1 1 calc R U . . .
C1 C 0.5635(2) 0.3153(3) 0.24227(17) 0.0243(8) Uani 1 1 d . . . . .
H1 H 0.6083 0.2745 0.2367 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3414(3) -0.0383(4) 0.57171(16) 0.0320(9) Uani 1 1 d . . . . .
H15 H 0.3086 -0.0959 0.5832 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5663(2) 0.4355(4) 0.24211(18) 0.0291(9) Uani 1 1 d . . . . .
H2 H 0.6121 0.4738 0.2368 0.035 Uiso 1 1 calc R U . . .
N5 N 0.2496(3) 0.2116(5) 0.3609(2) 0.0624(14) Uani 1 1 d . . . . .
C19 C 0.2509(6) 0.2428(10) 0.4705(2) 0.109(5) Uani 1 1 d . . . . .
C20 C 0.2082(6) 0.1524(9) 0.4409(3) 0.113(4) Uani 1 1 d . . . . .
H20 H 0.1782 0.1030 0.4607 0.135 Uiso 1 1 calc R U . . .
C21 C 0.2087(5) 0.1346(8) 0.3870(3) 0.072(2) Uani 1 1 d . . . . .
H21 H 0.1826 0.0733 0.3693 0.087 Uiso 1 1 calc R U . . .
C18 C 0.2867(6) 0.3101(9) 0.4417(4) 0.100(3) Uani 1 1 d D . . . .
H18 H 0.3136 0.3722 0.4581 0.120 Uiso 1 1 calc R U . . .
C17 C 0.2874(4) 0.2934(7) 0.3806(4) 0.091(3) Uani 1 1 d D . . . .
H17 H 0.3151 0.3426 0.3591 0.110 Uiso 1 1 calc R U . . .
H1W1 H 0.348(3) 0.073(5) 0.227(2) 0.042(15) Uiso 1 1 d . . . . .
H2W1 H 0.386(4) 0.051(7) 0.183(3) 0.07(2) 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 OW1 2.053(3) 2_655 ?
Co1 OW1 2.053(3) . ?
Co1 N3 2.157(4) . ?
Co1 N1 2.171(3) 2_655 ?
Co1 N1 2.171(3) . ?
Co1 N4 2.216(4) 1_545 ?
OW1 H1W1 0.87(6) . ?
OW1 H2W1 0.73(8) . ?
N1 C11 1.339(5) . ?
N1 C7 1.357(5) . ?
N4 C6 1.335(4) 2_655 ?
N4 C6 1.335(4) . ?
N4 Co1 2.216(4) 1_565 ?
N3 C1 1.336(4) 2_655 ?
N3 C1 1.336(4) . ?
N2 C14 1.322(6) . ?
N2 C15 1.334(6) . ?
C10 C11 1.387(5) . ?
C10 C9 1.405(5) . ?
C10 H10 0.9300 . ?
C4 C5 1.381(5) . ?
C4 C5 1.381(5) 2_655 ?
C4 C3 1.479(7) . ?
C7 C8 1.383(5) . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C9 C8 1.390(5) . ?
C9 C12 1.491(5) . ?
C8 H8 0.9300 . ?
C6 C5 1.395(5) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C3 C2 1.393(5) . ?
C3 C2 1.393(5) 2_655 ?
C12 C16 1.384(6) . ?
C12 C13 1.397(6) . ?
C14 C13 1.382(5) . ?
C14 H14 0.9300 . ?
C16 C15 1.379(5) . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C1 C2 1.379(6) . ?
C1 H1 0.9300 . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
N5 C17 1.227(10) . ?
N5 C21 1.327(10) . ?
C19 C18 1.244(15) . ?
C19 C20 1.443(16) . ?
C19 C19 1.462(11) 7_556 ?
C20 C21 1.342(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C18 C17 1.514(11) . ?
C18 H18 0.9300 . ?
C17 H17 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
OW1 Co1 OW1 179.35(15) 2_655 . ?
OW1 Co1 N3 90.33(8) 2_655 . ?
OW1 Co1 N3 90.33(8) . . ?
OW1 Co1 N1 91.56(11) 2_655 2_655 ?
OW1 Co1 N1 88.46(11) . 2_655 ?
N3 Co1 N1 88.18(9) . 2_655 ?
OW1 Co1 N1 88.46(11) 2_655 . ?
OW1 Co1 N1 91.56(11) . . ?
N3 Co1 N1 88.18(9) . . ?
N1 Co1 N1 176.36(16) 2_655 . ?
OW1 Co1 N4 89.67(8) 2_655 1_545 ?
OW1 Co1 N4 89.67(8) . 1_545 ?
N3 Co1 N4 180.0 . 1_545 ?
N1 Co1 N4 91.82(9) 2_655 1_545 ?
N1 Co1 N4 91.82(9) . 1_545 ?
Co1 OW1 H1W1 128(4) . . ?
Co1 OW1 H2W1 120(6) . . ?
H1W1 OW1 H2W1 112(7) . . ?
C11 N1 C7 117.3(3) . . ?
C11 N1 Co1 123.5(2) . . ?
C7 N1 Co1 118.8(2) . . ?
C6 N4 C6 117.4(4) 2_655 . ?
C6 N4 Co1 121.3(2) 2_655 1_565 ?
C6 N4 Co1 121.3(2) . 1_565 ?
C1 N3 C1 116.7(4) 2_655 . ?
C1 N3 Co1 121.7(2) 2_655 . ?
C1 N3 Co1 121.7(2) . . ?
C14 N2 C15 116.3(3) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.9 . . ?
C5 C4 C5 117.4(5) . 2_655 ?
C5 C4 C3 121.3(2) . . ?
C5 C4 C3 121.3(2) 2_655 . ?
N1 C7 C8 123.0(3) . . ?
N1 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
N1 C11 C10 122.7(3) . . ?
N1 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C8 C9 C10 116.5(3) . . ?
C8 C9 C12 122.3(3) . . ?
C10 C9 C12 121.1(3) . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
N4 C6 C5 122.9(3) . . ?
N4 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C2 C3 C2 116.8(5) . 2_655 ?
C2 C3 C4 121.6(2) . . ?
C2 C3 C4 121.6(2) 2_655 . ?
C16 C12 C13 116.8(3) . . ?
C16 C12 C9 122.5(3) . . ?
C13 C12 C9 120.7(4) . . ?
N2 C14 C13 124.3(4) . . ?
N2 C14 H14 117.8 . . ?
C13 C14 H14 117.8 . . ?
C15 C16 C12 119.5(4) . . ?
C15 C16 H16 120.2 . . ?
C12 C16 H16 120.2 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
N3 C1 C2 123.7(4) . . ?
N3 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
N2 C15 C16 124.0(4) . . ?
N2 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C17 N5 C21 127.7(8) . . ?
C18 C19 C20 115.0(7) . . ?
C18 C19 C19 122.5(16) . 7_556 ?
C20 C19 C19 122.4(15) . 7_556 ?
C21 C20 C19 124.6(11) . . ?
C21 C20 H20 117.7 . . ?
C19 C20 H20 117.7 . . ?
N5 C21 C20 114.5(9) . . ?
N5 C21 H21 122.7 . . ?
C20 C21 H21 122.7 . . ?
C19 C18 C17 121.5(10) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
N5 C17 C18 116.5(9) . . ?
N5 C17 H17 121.7 . . ?
C18 C17 H17 121.7 . . ?

_refine_diff_density_max         2.262
_refine_diff_density_min         -2.364
_refine_diff_density_rms         0.118


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.007 -0.030 -0.001 1926.8 471.3
_platon_squeeze_details          
; ?
;

