# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1d_final
_database_code_depnum_ccdc_archive 'CCDC 2100689'
loop_
_audit_author_name
_audit_author_address
'Christophe Adrien Ndamyabera'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2021-07-31 deposited with the CCDC.	2021-09-20 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         ?
_chemical_formula_sum            'C24 H16 Co N2 O4'
_chemical_formula_weight         455.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.3931(14)
_cell_length_b                   16.027(2)
_cell_length_c                   14.996(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.243(2)
_cell_angle_gamma                90
_cell_volume                     2472.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22903
_cell_measurement_theta_min      1.870
_cell_measurement_theta_max      27.963

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.722
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22903
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.870
_diffrn_reflns_theta_max         27.963
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5889
_reflns_number_gt                3893
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_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)+(0.0848P)²+3.7939P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5889
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1878
_refine_ls_wR_factor_gt          0.1677
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.36281(5) 0.58019(3) 0.03613(3) 0.02184(17) Uani 1 1 d . . . . .
C31 C -0.1636(12) 0.2420(9) 0.2471(8) 0.027(3) Uani 0.440(18) 1 d . . P A 2
H31 H -0.233193 0.213501 0.214832 0.033 Uiso 0.440(18) 1 calc R U P A 2
C41 C -0.0837(13) 0.2915(10) 0.2016(9) 0.027(3) Uani 0.440(18) 1 d . . P A 2
H41 H -0.102619 0.298134 0.139541 0.032 Uiso 0.440(18) 1 calc R U P A 2
C61 C 0.0366(15) 0.3326(12) 0.3426(8) 0.049(5) Uani 0.440(18) 1 d . . P A 2
H61 H 0.098618 0.367323 0.374377 0.059 Uiso 0.440(18) 1 calc R U P A 2
C71 C -0.0410(14) 0.2835(13) 0.3892(9) 0.051(5) Uani 0.440(18) 1 d . . P A 2
H71 H -0.027533 0.283385 0.451899 0.061 Uiso 0.440(18) 1 calc R U P A 2
C91 C 0.4832(17) 0.7017(12) 0.3838(12) 0.033(4) Uiso 0.236(7) 1 d . . P B 2
H91 H 0.442052 0.654937 0.356139 0.039 Uiso 0.236(7) 1 calc R U P B 2
C101 C 0.4170(15) 0.7600(10) 0.4313(11) 0.025(4) Uiso 0.236(7) 1 d . . P B 2
H101 H 0.330143 0.749835 0.436003 0.030 Uiso 0.236(7) 1 calc R U P B 2
C111 C 0.592(3) 0.8356(19) 0.464(2) 0.063(7) Uiso 0.236(7) 1 d . . P B 2
H111 H 0.636565 0.880049 0.494100 0.076 Uiso 0.236(7) 1 calc R U P B 2
C121 C 0.667(3) 0.785(2) 0.417(2) 0.077(9) Uiso 0.236(7) 1 d . . P B 2
H121 H 0.752351 0.799503 0.413312 0.092 Uiso 0.236(7) 1 calc R U P B 2
O1A O 0.5279(2) 0.53105(18) 0.10421(18) 0.0276(6) Uani 1 1 d . . . . .
N1A N 0.4737(3) 0.8309(2) 0.4712(2) 0.0301(8) Uani 1 1 d . . . . .
C1A C 0.6476(4) 0.5199(2) 0.1269(2) 0.0223(8) Uani 1 1 d . . . . .
O2A O 0.7158(2) 0.47296(17) 0.08441(17) 0.0262(6) Uani 1 1 d . . . . .
C2A C 0.7135(4) 0.5637(3) 0.2092(3) 0.0292(9) Uani 1 1 d . . . . .
C3A C 0.6417(4) 0.6183(3) 0.2570(3) 0.0298(9) Uani 1 1 d . . . . .
H3A H 0.553290 0.625440 0.237742 0.036 Uiso 1 1 calc R U . . .
C4A C 0.7001(4) 0.6613(3) 0.3317(3) 0.0415(11) Uani 1 1 d . . . . .
C5A C 0.8343(5) 0.6527(4) 0.3586(4) 0.071(2) Uani 1 1 d . . . . .
H5A H 0.875220 0.682357 0.407951 0.086 Uiso 1 1 calc R U . . .
C6A C 0.9064(5) 0.5994(4) 0.3112(5) 0.080(2) Uani 1 1 d . . . . .
H6A H 0.995274 0.593526 0.329498 0.096 Uiso 1 1 calc R U . . .
C7A C 0.8462(4) 0.5548(3) 0.2365(4) 0.0511(14) Uani 1 1 d . . . . .
H7A H 0.894876 0.519370 0.205295 0.061 Uiso 1 1 calc R U . . .
C8A C 0.6221(4) 0.7197(3) 0.3807(3) 0.0384(11) Uani 1 1 d . . . . .
C9A C 0.5187(6) 0.7664(4) 0.3335(4) 0.0444(17) Uani 0.764(7) 1 d . . P B 1
H9A H 0.497883 0.760871 0.271345 0.053 Uiso 0.764(7) 1 calc R U P B 1
C10A C 0.4486(6) 0.8202(4) 0.3801(4) 0.0439(18) Uani 0.764(7) 1 d . . P B 1
H10A H 0.381080 0.850575 0.347891 0.053 Uiso 0.764(7) 1 calc R U P B 1
C11A C 0.5802(7) 0.7956(4) 0.5113(4) 0.048(2) Uani 0.764(7) 1 d . . P B 1
H11A H 0.605394 0.806845 0.572112 0.057 Uiso 0.764(7) 1 calc R U P B 1
C12A C 0.6577(7) 0.7426(5) 0.4692(5) 0.057(2) Uani 0.764(7) 1 d . . P B 1
H12A H 0.734637 0.722241 0.501111 0.068 Uiso 0.764(7) 1 calc R U P B 1
O1B O -0.3393(3) 0.1643(2) 0.3535(2) 0.0350(7) Uani 1 1 d . . . . .
N1B N 0.2604(3) 0.4870(2) 0.1031(2) 0.0289(8) Uani 1 1 d . . . . .
C1B C -0.2274(4) 0.1834(3) 0.3931(3) 0.0278(9) Uani 1 1 d . . . . .
O2B O -0.1883(3) 0.15905(19) 0.47195(18) 0.0333(7) Uani 1 1 d . . . . .
C2B C -0.1386(4) 0.2348(3) 0.3431(3) 0.0298(9) Uani 1 1 d . . . . .
C3B C -0.1870(11) 0.2774(10) 0.2698(8) 0.041(3) Uani 0.560(18) 1 d . . P A 1
H3B H -0.275909 0.275172 0.249902 0.050 Uiso 0.560(18) 1 calc R U P A 1
C4B C -0.1081(11) 0.3253(10) 0.2220(9) 0.040(3) Uani 0.560(18) 1 d . . P A 1
H4B H -0.145551 0.354130 0.171003 0.048 Uiso 0.560(18) 1 calc R U P A 1
C5B C 0.0232(4) 0.3307(3) 0.2485(3) 0.0368(11) Uani 1 1 d . . . . .
C6B C 0.0793(9) 0.2791(10) 0.3218(8) 0.052(4) Uani 0.560(18) 1 d . . P A 1
H6B H 0.169129 0.276673 0.337232 0.063 Uiso 0.560(18) 1 calc R U P A 1
C7B C 0.0000(9) 0.2326(9) 0.3698(7) 0.046(3) Uani 0.560(18) 1 d . . P A 1
H7B H 0.035931 0.200450 0.418711 0.056 Uiso 0.560(18) 1 calc R U P A 1
C8B C 0.1067(4) 0.3828(3) 0.1976(3) 0.0369(11) Uani 1 1 d . . . . .
C9B C 0.0697(4) 0.4040(3) 0.1081(3) 0.0450(13) Uani 1 1 d . . . . .
H9B H -0.007962 0.383700 0.077163 0.054 Uiso 1 1 calc R U . . .
C10B C 0.1476(4) 0.4552(3) 0.0645(3) 0.0388(11) Uani 1 1 d . . . . .
H10B H 0.119514 0.468335 0.004422 0.047 Uiso 1 1 calc R U . . .
C11B C 0.2973(4) 0.4654(4) 0.1894(3) 0.0501(14) Uani 1 1 d . . . . .
H11B H 0.376970 0.485006 0.217794 0.060 Uiso 1 1 calc R U . . .
C12B C 0.2256(5) 0.4164(4) 0.2383(3) 0.0577(17) Uani 1 1 d . . . . .
H12B H 0.255435 0.405270 0.298604 0.069 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1A 2.026(3) . ?
Co1 O2A 2.059(3) 3_665 ?
Co1 N1A 2.151(3) 4_575 ?
Co1 N1B 2.163(3) . ?
Co1 O1B 2.176(3) 2 ?
Co1 O2B 2.199(3) 2 ?
Co1 C1B 2.504(4) 2 ?
C31 C41 1.395(17) . ?
C31 C2B 1.431(13) . ?
C31 H31 0.9300 . ?
C41 C5B 1.378(14) . ?
C41 H41 0.9300 . ?
C61 C71 1.386(15) . ?
C61 C5B 1.398(13) . ?
C61 H61 0.9300 . ?
C71 C2B 1.384(12) . ?
C71 H71 0.9300 . ?
C91 C101 1.41(2) . ?
C91 C8A 1.479(18) . ?
C91 H91 0.9300 . ?
C101 N1A 1.377(17) . ?
C101 H101 0.9300 . ?
C111 N1A 1.26(3) . ?
C111 C121 1.38(4) . ?
C111 H111 0.9300 . ?
C121 C8A 1.24(3) . ?
C121 H121 0.9300 . ?
O1A C1A 1.255(4) . ?
N1A C11A 1.310(7) . ?
N1A C10A 1.364(7) . ?
C1A O2A 1.266(4) . ?
C1A C2A 1.498(6) . ?
C2A C7A 1.389(6) . ?
C2A C3A 1.411(5) . ?
C3A C4A 1.380(6) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.403(6) . ?
C4A C8A 1.497(6) . ?
C5A C6A 1.395(7) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.399(7) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C8A C12A 1.376(7) . ?
C8A C9A 1.414(7) . ?
C9A C10A 1.383(8) . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
C11A C12A 1.383(8) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
O1B C1B 1.265(5) . ?
N1B C10B 1.332(5) . ?
N1B C11B 1.342(6) . ?
C1B O2B 1.256(5) . ?
C1B C2B 1.514(5) . ?
C2B C3B 1.330(11) . ?
C2B C7B 1.439(10) . ?
C3B C4B 1.394(15) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.369(12) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.431(10) . ?
C5B C8B 1.491(5) . ?
C6B C7B 1.386(12) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C8B C9B 1.384(6) . ?
C8B C12B 1.405(6) . ?
C9B C10B 1.381(6) . ?
C9B H9B 0.9300 . ?
C10B H10B 0.9300 . ?
C11B C12B 1.367(6) . ?
C11B H11B 0.9300 . ?
C12B H12B 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
O1A Co1 O2A 118.85(11) . 3_665 ?
O1A Co1 N1A 90.90(12) . 4_575 ?
O2A Co1 N1A 92.72(12) 3_665 4_575 ?
O1A Co1 N1B 86.28(12) . . ?
O2A Co1 N1B 87.83(12) 3_665 . ?
N1A Co1 N1B 177.02(13) 4_575 . ?
O1A Co1 O1B 92.11(11) . 2 ?
O2A Co1 O1B 148.30(10) 3_665 2 ?
N1A Co1 O1B 93.46(13) 4_575 2 ?
N1B Co1 O1B 87.59(13) . 2 ?
O1A Co1 O2B 152.03(11) . 2 ?
O2A Co1 O2B 88.23(10) 3_665 2 ?
N1A Co1 O2B 94.91(12) 4_575 2 ?
N1B Co1 O2B 88.03(12) . 2 ?
O1B Co1 O2B 60.27(10) 2 2 ?
O1A Co1 C1B 122.01(12) . 2 ?
O2A Co1 C1B 117.97(12) 3_665 2 ?
N1A Co1 C1B 97.17(13) 4_575 2 ?
N1B Co1 C1B 85.14(13) . 2 ?
O1B Co1 C1B 30.35(12) 2 2 ?
O2B Co1 C1B 30.09(11) 2 2 ?
C41 C31 C2B 120.1(10) . . ?
C41 C31 H31 119.9 . . ?
C2B C31 H31 119.9 . . ?
C5B C41 C31 120.2(11) . . ?
C5B C41 H41 119.9 . . ?
C31 C41 H41 119.9 . . ?
C71 C61 C5B 121.1(10) . . ?
C71 C61 H61 119.5 . . ?
C5B C61 H61 119.5 . . ?
C2B C71 C61 120.4(10) . . ?
C2B C71 H71 119.8 . . ?
C61 C71 H71 119.8 . . ?
C101 C91 C8A 115.8(15) . . ?
C101 C91 H91 122.1 . . ?
C8A C91 H91 122.1 . . ?
N1A C101 C91 123.8(14) . . ?
N1A C101 H101 118.1 . . ?
C91 C101 H101 118.1 . . ?
N1A C111 C121 130(3) . . ?
N1A C111 H111 115.2 . . ?
C121 C111 H111 115.2 . . ?
C8A C121 C111 121(3) . . ?
C8A C121 H121 119.3 . . ?
C111 C121 H121 119.3 . . ?
C1A O1A Co1 158.0(3) . . ?
C11A N1A C10A 115.6(4) . . ?
C111 N1A C101 112.0(15) . . ?
C11A N1A Co1 123.4(3) . 4_576 ?
C10A N1A Co1 119.9(3) . 4_576 ?
O1A C1A O2A 123.6(4) . . ?
O1A C1A C2A 118.4(3) . . ?
O2A C1A C2A 118.0(3) . . ?
C1A O2A Co1 120.5(2) . 3_665 ?
C7A C2A C3A 119.3(4) . . ?
C7A C2A C1A 120.8(4) . . ?
C3A C2A C1A 119.8(4) . . ?
C4A C3A C2A 121.3(4) . . ?
C4A C3A H3A 119.4 . . ?
C2A C3A H3A 119.4 . . ?
C3A C4A C5A 119.2(4) . . ?
C3A C4A C8A 120.3(4) . . ?
C5A C4A C8A 120.4(4) . . ?
C6A C5A C4A 119.9(5) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C7A 120.6(5) . . ?
C5A C6A H6A 119.7 . . ?
C7A C6A H6A 119.7 . . ?
C2A C7A C6A 119.6(4) . . ?
C2A C7A H7A 120.2 . . ?
C6A C7A H7A 120.2 . . ?
C12A C8A C9A 114.9(5) . . ?
C121 C8A C91 117.2(17) . . ?
C121 C8A C4A 123.2(15) . . ?
C12A C8A C4A 123.4(4) . . ?
C9A C8A C4A 120.7(4) . . ?
C91 C8A C4A 119.5(8) . . ?
C10A C9A C8A 119.7(5) . . ?
C10A C9A H9A 120.2 . . ?
C8A C9A H9A 120.2 . . ?
N1A C10A C9A 123.1(5) . . ?
N1A C10A H10A 118.5 . . ?
C9A C10A H10A 118.5 . . ?
N1A C11A C12A 124.4(5) . . ?
N1A C11A H11A 117.8 . . ?
C12A C11A H11A 117.8 . . ?
C8A C12A C11A 120.7(5) . . ?
C8A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C1B O1B Co1 89.3(2) . 2_545 ?
C10B N1B C11B 115.7(4) . . ?
C10B N1B Co1 121.5(3) . . ?
C11B N1B Co1 122.3(3) . . ?
O2B C1B O1B 121.2(3) . . ?
O2B C1B C2B 119.8(4) . . ?
O1B C1B C2B 118.9(3) . . ?
O2B C1B Co1 61.4(2) . 2_545 ?
O1B C1B Co1 60.32(19) . 2_545 ?
C2B C1B Co1 171.5(3) . 2_545 ?
C1B O2B Co1 88.5(2) . 2_545 ?
C71 C2B C31 118.2(7) . . ?
C3B C2B C7B 119.2(6) . . ?
C3B C2B C1B 120.2(5) . . ?
C71 C2B C1B 121.0(6) . . ?
C31 C2B C1B 120.4(6) . . ?
C7B C2B C1B 120.4(5) . . ?
C2B C3B C4B 121.8(9) . . ?
C2B C3B H3B 119.1 . . ?
C4B C3B H3B 119.1 . . ?
C5B C4B C3B 121.4(10) . . ?
C5B C4B H4B 119.3 . . ?
C3B C4B H4B 119.3 . . ?
C41 C5B C61 118.7(7) . . ?
C4B C5B C6B 117.7(7) . . ?
C4B C5B C8B 121.1(6) . . ?
C41 C5B C8B 118.7(6) . . ?
C61 C5B C8B 121.6(6) . . ?
C6B C5B C8B 121.0(5) . . ?
C7B C6B C5B 120.2(7) . . ?
C7B C6B H6B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
C6B C7B C2B 119.2(8) . . ?
C6B C7B H7B 120.4 . . ?
C2B C7B H7B 120.4 . . ?
C9B C8B C12B 115.6(4) . . ?
C9B C8B C5B 122.2(4) . . ?
C12B C8B C5B 122.1(4) . . ?
C10B C9B C8B 120.3(4) . . ?
C10B C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?
N1B C10B C9B 124.1(4) . . ?
N1B C10B H10B 118.0 . . ?
C9B C10B H10B 118.0 . . ?
N1B C11B C12B 124.3(4) . . ?
N1B C11B H11B 117.8 . . ?
C12B C11B H11B 117.8 . . ?
C11B C12B C8B 120.0(4) . . ?
C11B C12B H12B 120.0 . . ?
C8B C12B H12B 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C101^b H101^b O2B 0.93 2.61 3.229(16) 124.8 3_566 yes
C111^b H111^b O1A 0.93 2.56 3.14(3) 120.5 4_576 yes
C111^b H111^b N1B 0.93 2.58 3.11(3) 116.6 2_655 yes
C10A^a H10A^a O2A 0.93 2.49 3.075(7) 121.3 2_655 yes
C9B H9B O2B 0.93 2.37 3.288(5) 168.3 4_565 yes
C10B H10B O2A 0.93 2.50 3.039(5) 117.2 3_665 yes
C11B H11B O1A 0.93 2.58 3.059(5) 112.3 . yes

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.111

# start Validation Reply Form
_vrf_PLAT601_1d_final            
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        256 Ang**3
RESPONSE: Voids correspond to evacuated guest molecules. 
No significant residual electron density.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_1dI2d_final
_database_code_depnum_ccdc_archive 'CCDC 2100691'
loop_
_audit_author_name
_audit_author_address
'Christophe Adrien Ndamyabera'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2021-07-31 deposited with the CCDC.	2021-09-20 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         ?
_chemical_formula_sum            'C24 H16 Co N2 O4'
_chemical_formula_weight         455.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.4014(11)
_cell_length_b                   16.1330(17)
_cell_length_c                   14.6878(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.482(2)
_cell_angle_gamma                90
_cell_volume                     2437.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13599
_cell_measurement_theta_min      1.886
_cell_measurement_theta_max      25.043

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   0.876
_exptl_transmission_factor_max   0.943
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.733
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13599
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.886
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_full        25.043
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4301
_reflns_number_gt                3067
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_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)+(0.0417P)²+2.3566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4301
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.36271(4) 0.57938(3) 0.03753(3) 0.02102(14) Uani 1 1 d . . . . .
C31 C -0.1882(14) 0.2716(11) 0.2657(11) 0.042(4) Uani 0.465(17) 1 d . . P A 2
H31 H -0.274232 0.262752 0.240035 0.051 Uiso 0.465(17) 1 calc R U P A 2
C41 C -0.1075(15) 0.3224(12) 0.2183(11) 0.049(4) Uani 0.465(17) 1 d . . P A 2
H41 H -0.142908 0.347640 0.163383 0.059 Uiso 0.465(17) 1 calc R U P A 2
C61 C 0.0709(11) 0.2900(11) 0.3321(8) 0.051(4) Uani 0.465(17) 1 d . . P A 2
H61 H 0.159381 0.293492 0.353564 0.061 Uiso 0.465(17) 1 calc R U P A 2
C71 C -0.0071(10) 0.2419(10) 0.3787(7) 0.043(3) Uani 0.465(17) 1 d . . P A 2
H71 H 0.027741 0.213024 0.431410 0.051 Uiso 0.465(17) 1 calc R U P A 2
C91 C 0.4882(15) 0.6989(10) 0.3973(12) 0.031(5) Uani 0.196(5) 1 d . . P B 2
H91 H 0.451796 0.648032 0.378259 0.037 Uiso 0.196(5) 1 calc R U P B 2
C101 C 0.4201(15) 0.7576(11) 0.4403(12) 0.029(5) Uani 0.196(5) 1 d . . P B 2
H101 H 0.334602 0.746174 0.447782 0.035 Uiso 0.196(5) 1 calc R U P B 2
C111 C 0.596(2) 0.8346(13) 0.4704(15) 0.035(5) Uani 0.196(5) 1 d . . P B 2
H111 H 0.642050 0.877524 0.502775 0.043 Uiso 0.196(5) 1 calc R U P B 2
C121 C 0.670(2) 0.7794(16) 0.4248(19) 0.047(7) Uani 0.196(5) 1 d . . P B 2
H121 H 0.759117 0.788745 0.427696 0.056 Uiso 0.196(5) 1 calc R U P B 2
O1A O 0.52492(19) 0.52862(13) 0.10730(14) 0.0258(5) Uani 1 1 d . . . . .
N1A N 0.4749(3) 0.83305(17) 0.47266(18) 0.0274(6) Uani 1 1 d . . . . .
C1A C 0.6455(3) 0.51984(19) 0.1290(2) 0.0222(7) Uani 1 1 d . . . . .
O2A O 0.71348(19) 0.47462(13) 0.08517(14) 0.0248(5) Uani 1 1 d . . . . .
C2A C 0.7114(3) 0.5642(2) 0.2119(2) 0.0280(8) Uani 1 1 d . . . . .
C3A C 0.6409(3) 0.6187(2) 0.2593(2) 0.0283(8) Uani 1 1 d . . . . .
H3A H 0.552345 0.625453 0.239842 0.034 Uiso 1 1 calc R U . . .
C4A C 0.6999(3) 0.6629(2) 0.3345(3) 0.0406(10) Uani 1 1 d . . . . .
C5A C 0.8331(4) 0.6537(3) 0.3618(3) 0.0652(14) Uani 1 1 d . . . . .
H5A H 0.874589 0.683953 0.411533 0.078 Uiso 1 1 calc R U . . .
C6A C 0.9041(4) 0.5997(3) 0.3152(3) 0.0746(17) Uani 1 1 d . . . . .
H6A H 0.992776 0.593183 0.334646 0.090 Uiso 1 1 calc R U . . .
C7A C 0.8444(3) 0.5554(3) 0.2402(3) 0.0498(11) Uani 1 1 d . . . . .
H7A H 0.892776 0.519791 0.208790 0.060 Uiso 1 1 calc R U . . .
C8A C 0.6232(3) 0.7218(2) 0.3831(3) 0.0352(9) Uani 1 1 d . . . . .
C9A C 0.5184(4) 0.7667(3) 0.3345(3) 0.0417(14) Uani 0.804(5) 1 d . . P B 1
H9A H 0.496783 0.760073 0.271146 0.053(15) Uiso 0.804(5) 1 calc R . P B 1
C10A C 0.4487(4) 0.8201(3) 0.3810(3) 0.0391(13) Uani 0.804(5) 1 d . . P B 1
H10A H 0.379756 0.848823 0.347673 0.038(13) Uiso 0.804(5) 1 calc R . P B 1
C11A C 0.5788(5) 0.7959(4) 0.5149(4) 0.0458(15) Uani 0.804(5) 1 d . . P B 1
H11A H 0.602659 0.805881 0.577475 0.073(18) Uiso 0.804(5) 1 calc R . P B 1
C12A C 0.6540(6) 0.7433(4) 0.4726(4) 0.0516(17) Uani 0.804(5) 1 d . . P B 1
H12A H 0.728973 0.721551 0.506470 0.069(17) Uiso 0.804(5) 1 calc R . P B 1
O1B O -0.3390(2) 0.16311(14) 0.35072(15) 0.0311(6) Uani 1 1 d . . . . .
N1B N 0.2574(2) 0.48916(17) 0.10549(18) 0.0286(7) Uani 1 1 d . . . . .
C1B C -0.2306(3) 0.1843(2) 0.3925(2) 0.0275(8) Uani 1 1 d . . . . .
O2B O -0.1921(2) 0.16095(15) 0.47354(15) 0.0338(6) Uani 1 1 d . . . . .
C2B C -0.1435(3) 0.2374(2) 0.3443(2) 0.0303(8) Uani 1 1 d . . . . .
C3B C -0.1596(11) 0.2415(8) 0.2470(8) 0.029(2) Uani 0.535(17) 1 d . . P A 1
H3B H -0.225513 0.210788 0.212892 0.034 Uiso 0.535(17) 1 calc R U P A 1
C4B C -0.0817(12) 0.2888(7) 0.2022(8) 0.028(2) Uani 0.535(17) 1 d . . P A 1
H4B H -0.095139 0.290469 0.138230 0.034 Uiso 0.535(17) 1 calc R U P A 1
C5B C 0.0179(3) 0.3347(2) 0.2510(2) 0.0317(8) Uani 1 1 d . . . . .
C6B C 0.0279(10) 0.3378(9) 0.3454(6) 0.043(3) Uani 0.535(17) 1 d . . P A 1
H6B H 0.087862 0.373252 0.378651 0.052 Uiso 0.535(17) 1 calc R U P A 1
C7B C -0.0511(10) 0.2884(8) 0.3911(5) 0.038(3) Uani 0.535(17) 1 d . . P A 1
H7B H -0.041118 0.289925 0.455046 0.045 Uiso 0.535(17) 1 calc R U P A 1
C8B C 0.1017(3) 0.3873(2) 0.2007(2) 0.0313(8) Uani 1 1 d . . . . .
C9B C 0.0682(3) 0.4063(3) 0.1089(2) 0.0479(11) Uani 1 1 d . . . . .
H9B H -0.008102 0.385021 0.076334 0.057 Uiso 1 1 calc R U . . .
C10B C 0.1465(3) 0.4562(3) 0.0651(3) 0.0442(10) Uani 1 1 d . . . . .
H10B H 0.120308 0.467697 0.003081 0.053 Uiso 1 1 calc R U . . .
C11B C 0.2903(3) 0.4702(3) 0.1940(3) 0.0454(11) Uani 1 1 d . . . . .
H11B H 0.367808 0.491689 0.224656 0.054 Uiso 1 1 calc R U . . .
C12B C 0.2177(3) 0.4211(3) 0.2430(3) 0.0474(11) Uani 1 1 d . . . . .
H12B H 0.246293 0.410384 0.304898 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1A 2.014(2) . ?
Co1 O2A 2.053(2) 3_665 ?
Co1 N1A 2.143(3) 4_575 ?
Co1 N1B 2.154(3) . ?
Co1 O1B 2.168(2) 2 ?
Co1 O2B 2.196(2) 2 ?
Co1 C1B 2.496(3) 2 ?
C31 C2B 1.302(15) . ?
C31 C41 1.43(2) . ?
C41 C5B 1.336(16) . ?
C61 C71 1.376(13) . ?
C61 C5B 1.431(11) . ?
C71 C2B 1.436(11) . ?
C91 C101 1.39(2) . ?
C91 C8A 1.496(16) . ?
C101 N1A 1.398(16) . ?
C111 N1A 1.27(2) . ?
C111 C121 1.41(3) . ?
C121 C8A 1.18(3) . ?
O1A C1A 1.255(3) . ?
N1A C11A 1.309(6) . ?
N1A C10A 1.350(5) . ?
C1A O2A 1.258(3) . ?
C1A C2A 1.489(4) . ?
C2A C7A 1.392(5) . ?
C2A C3A 1.395(4) . ?
C3A C4A 1.379(5) . ?
C4A C5A 1.393(5) . ?
C4A C8A 1.488(5) . ?
C5A C6A 1.387(5) . ?
C6A C7A 1.382(5) . ?
C8A C12A 1.352(7) . ?
C8A C9A 1.412(6) . ?
C9A C10A 1.372(6) . ?
C11A C12A 1.364(7) . ?
O1B C1B 1.249(4) . ?
N1B C10B 1.327(4) . ?
N1B C11B 1.331(4) . ?
C1B O2B 1.257(4) . ?
C1B C2B 1.498(4) . ?
C2B C7B 1.370(9) . ?
C2B C3B 1.417(12) . ?
C3B C4B 1.351(18) . ?
C4B C5B 1.385(13) . ?
C5B C6B 1.375(9) . ?
C5B C8B 1.490(4) . ?
C6B C7B 1.388(11) . ?
C8B C9B 1.376(5) . ?
C8B C12B 1.384(5) . ?
C9B C10B 1.372(5) . ?
C11B C12B 1.370(5) . ?

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
O1A Co1 O2A 117.39(8) . 3_665 ?
O1A Co1 N1A 91.37(9) . 4_575 ?
O2A Co1 N1A 93.12(9) 3_665 4_575 ?
O1A Co1 N1B 86.25(9) . . ?
O2A Co1 N1B 87.89(9) 3_665 . ?
N1A Co1 N1B 177.62(11) 4_575 . ?
O1A Co1 O1B 92.77(9) . 2 ?
O2A Co1 O1B 148.98(8) 3_665 2 ?
N1A Co1 O1B 93.21(10) 4_575 2 ?
N1B Co1 O1B 87.01(10) . 2 ?
O1A Co1 O2B 152.67(9) . 2 ?
O2A Co1 O2B 89.21(8) 3_665 2 ?
N1A Co1 O2B 93.39(9) 4_575 2 ?
N1B Co1 O2B 88.78(9) . 2 ?
O1B Co1 O2B 60.11(8) 2 2 ?
O1A Co1 C1B 122.48(10) . 2 ?
O2A Co1 C1B 119.00(10) 3_665 2 ?
N1A Co1 C1B 96.02(10) 4_575 2 ?
N1B Co1 C1B 85.35(10) . 2 ?
O1B Co1 C1B 30.04(9) 2 2 ?
O2B Co1 C1B 30.22(9) 2 2 ?
C2B C31 C41 121.2(12) . . ?
C5B C41 C31 121.5(13) . . ?
C71 C61 C5B 121.0(8) . . ?
C61 C71 C2B 118.5(8) . . ?
C101 C91 C8A 116.6(13) . . ?
C91 C101 N1A 122.5(13) . . ?
N1A C111 C121 128.0(19) . . ?
C8A C121 C111 122.0(19) . . ?
C1A O1A Co1 154.9(2) . . ?
C11A N1A C10A 115.7(4) . . ?
C111 N1A C101 111.5(11) . . ?
C11A N1A Co1 123.8(3) . 4_576 ?
C10A N1A Co1 120.1(3) . 4_576 ?
O1A C1A O2A 123.5(3) . . ?
O1A C1A C2A 118.4(3) . . ?
O2A C1A C2A 118.1(3) . . ?
C1A O2A Co1 121.5(2) . 3_665 ?
C7A C2A C3A 119.2(3) . . ?
C7A C2A C1A 120.8(3) . . ?
C3A C2A C1A 119.9(3) . . ?
C4A C3A C2A 121.4(3) . . ?
C3A C4A C5A 118.8(3) . . ?
C3A C4A C8A 120.5(3) . . ?
C5A C4A C8A 120.7(3) . . ?
C6A C5A C4A 120.3(4) . . ?
C7A C6A C5A 120.6(4) . . ?
C6A C7A C2A 119.7(3) . . ?
C12A C8A C9A 114.5(4) . . ?
C121 C8A C4A 122.8(10) . . ?
C12A C8A C4A 124.3(4) . . ?
C9A C8A C4A 120.8(4) . . ?
C121 C8A C91 116.7(11) . . ?
C4A C8A C91 119.3(7) . . ?
C10A C9A C8A 119.7(4) . . ?
N1A C10A C9A 123.4(4) . . ?
N1A C11A C12A 123.9(5) . . ?
C8A C12A C11A 122.2(5) . . ?
C1B O1B Co1 89.67(19) . 2_545 ?
C10B N1B C11B 115.2(3) . . ?
C10B N1B Co1 122.1(2) . . ?
C11B N1B Co1 122.2(2) . . ?
O1B C1B O2B 121.4(3) . . ?
O1B C1B C2B 119.3(3) . . ?
O2B C1B C2B 119.3(3) . . ?
O1B C1B Co1 60.29(16) . 2_545 ?
O2B C1B Co1 61.56(16) . 2_545 ?
C2B C1B Co1 172.1(2) . 2_545 ?
C1B O2B Co1 88.22(19) . 2_545 ?
C7B C2B C3B 116.6(6) . . ?
C31 C2B C71 119.7(8) . . ?
C31 C2B C1B 120.0(7) . . ?
C7B C2B C1B 122.3(4) . . ?
C3B C2B C1B 120.9(6) . . ?
C71 C2B C1B 119.9(5) . . ?
C4B C3B C2B 121.8(11) . . ?
C3B C4B C5B 120.4(10) . . ?
C6B C5B C4B 118.8(6) . . ?
C41 C5B C61 117.4(8) . . ?
C41 C5B C8B 121.2(7) . . ?
C6B C5B C8B 121.1(4) . . ?
C4B C5B C8B 119.7(6) . . ?
C61 C5B C8B 121.2(5) . . ?
C5B C6B C7B 120.3(7) . . ?
C2B C7B C6B 121.6(7) . . ?
C9B C8B C12B 115.5(3) . . ?
C9B C8B C5B 122.1(3) . . ?
C12B C8B C5B 122.4(3) . . ?
C10B C9B C8B 120.5(3) . . ?
N1B C10B C9B 124.2(3) . . ?
N1B C11B C12B 124.3(3) . . ?
C11B C12B C8B 120.2(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C101^b H101^b O2B 0.93 2.51 3.136(15) 125.3 3_566 yes
C111^b H111^b O1A 0.93 2.59 3.147(18) 119.3 4_576 yes
C10A^a H10A^a O2A 0.93 2.51 3.091(5) 120.6 2_655 yes
C9B H9B O2B 0.93 2.38 3.298(4) 171.5 4_565 yes
C10B H10B O2A 0.93 2.49 3.030(4) 117.3 3_665 yes
C11B H11B O1A 0.93 2.61 3.063(4) 110.3 . yes

_refine_diff_density_max         0.488
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.067

# start Validation Reply Form
_vrf_PLAT601_1dI2d_final         
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        238 Ang**3
RESPONSE: Voids correspond to evacuated guest molecules. 
No significant residual electron density.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_1dI2_final
_database_code_depnum_ccdc_archive 'CCDC 2100690'
loop_
_audit_author_name
_audit_author_address
'Christophe Adrien Ndamyabera'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2021-07-31 deposited with the CCDC.	2021-09-20 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         ?
_chemical_formula_sum            'C24 H16 Co I1.60 N2 O4'
_chemical_formula_weight         658.36

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'
I I -0.4742 1.8119 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.114(3)
_cell_length_b                   16.501(4)
_cell_length_c                   14.700(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.159(4)
_cell_angle_gamma                90
_cell_volume                     2434.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18540
_cell_measurement_theta_min      2.029
_cell_measurement_theta_max      26.425

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_F_000             1271
_exptl_transmission_factor_min   0.678
_exptl_transmission_factor_max   0.800
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.766
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_special_details           
'Absorption corrections were made using the program SADABS (Sheldrick, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18540
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4970
_reflns_number_gt                3691
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_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)+(0.0716P)²+16.6580P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4970
_refine_ls_number_parameters     334
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1956
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.116
_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 0.36188(8) 0.58124(4) 0.03260(5) 0.0170(2) Uani 1 1 d . . . . .
I2 I 0.7962(10) 0.4746(5) 0.4575(6) 0.082(3) Uani 0.3 1 d D . P A 1
I1 I 0.6976(13) 0.3672(6) 0.5607(7) 0.082(2) Uani 0.3 1 d D . P A 1
O1A O 0.5280(4) 0.5366(2) 0.1053(3) 0.0234(9) Uani 1 1 d . . . . .
O2A O 0.7173(4) 0.4756(2) 0.0850(3) 0.0213(9) Uani 1 1 d . . . . .
O2B O -0.1856(4) 0.1609(3) 0.4794(3) 0.0303(10) Uani 1 1 d . . . . .
O1B O -0.3425(4) 0.1702(3) 0.3628(3) 0.0263(10) Uani 1 1 d . . . . .
N1A N 0.4821(5) 0.8402(3) 0.4620(3) 0.0224(11) Uani 1 1 d . . . . .
N1B N 0.2537(5) 0.4975(3) 0.1066(3) 0.0239(11) Uani 1 1 d . . . . .
C8B C 0.1009(6) 0.3955(4) 0.2066(4) 0.0233(13) Uani 1 1 d . . . . .
C1A C 0.6497(6) 0.5253(3) 0.1252(4) 0.0173(11) Uani 1 1 d . . . . .
C2A C 0.7221(6) 0.5740(4) 0.2023(4) 0.0205(12) Uani 1 1 d . . . . .
C2B C -0.1415(6) 0.2429(4) 0.3539(4) 0.0256(13) Uani 1 1 d . . . . .
C1B C -0.2281(6) 0.1891(4) 0.4027(4) 0.0227(12) Uani 1 1 d . . . . .
C8A C 0.6376(6) 0.7334(4) 0.3696(4) 0.0276(14) Uani 1 1 d . . . . .
C6A C 0.7155(6) 0.6752(4) 0.3203(4) 0.0261(13) Uani 1 1 d . . . . .
C5B C 0.0174(6) 0.3431(4) 0.2582(4) 0.0261(13) Uani 1 1 d . . . . .
C9B C 0.0738(6) 0.4055(4) 0.1120(4) 0.0279(14) Uani 1 1 d . . . . .
H5B H 0.002990 0.377694 0.079587 0.033 Uiso 1 1 calc R U . . .
C11A C 0.4663(7) 0.8333(4) 0.3698(5) 0.0341(16) Uani 1 1 d . . . . .
H7A H 0.403354 0.866266 0.336315 0.041 Uiso 1 1 calc R U . . .
C7A C 0.6511(6) 0.6290(4) 0.2492(4) 0.0223(12) Uani 1 1 d . . . . .
H1A H 0.559762 0.634863 0.232867 0.027 Uiso 1 1 calc R U . . .
C12A C 0.5371(8) 0.7808(4) 0.3227(4) 0.0349(16) Uani 1 1 d . . . . .
H8A H 0.518313 0.776684 0.259309 0.042 Uiso 1 1 calc R U . . .
C10B C 0.1499(6) 0.4553(4) 0.0669(4) 0.0287(14) Uani 1 1 d . . . . .
H6B H 0.128202 0.460383 0.003785 0.034 Uiso 1 1 calc R U . . .
C5A C 0.8527(7) 0.6650(4) 0.3452(5) 0.0394(18) Uani 1 1 d . . . . .
H2A H 0.897015 0.695665 0.392623 0.047 Uiso 1 1 calc R U . . .
C10A C 0.5784(7) 0.7952(4) 0.5058(4) 0.0324(15) Uani 1 1 d . . . . .
H6A H 0.592521 0.798284 0.569390 0.039 Uiso 1 1 calc R U . . .
C12B C 0.2089(7) 0.4387(5) 0.2498(5) 0.0381(17) Uani 1 1 d . . . . .
H8B H 0.232717 0.434666 0.312790 0.046 Uiso 1 1 calc R U . . .
C11B C 0.2814(7) 0.4887(4) 0.1965(4) 0.0345(16) Uani 1 1 d . . . . .
H7B H 0.353374 0.517372 0.226172 0.041 Uiso 1 1 calc R U . . .
C3A C 0.8583(7) 0.5634(4) 0.2278(5) 0.0328(15) Uani 1 1 d . . . . .
H4A H 0.905606 0.526020 0.197285 0.039 Uiso 1 1 calc R U . . .
C9A C 0.6591(7) 0.7440(4) 0.4628(5) 0.0338(16) Uani 1 1 d . . . . .
H5A H 0.728448 0.716524 0.497221 0.041 Uiso 1 1 calc R U . . .
C4A C 0.9227(7) 0.6089(5) 0.2990(5) 0.0413(18) Uani 1 1 d . . . . .
H3A H 1.013688 0.602013 0.316083 0.050 Uiso 1 1 calc R U . . .
C3B C -0.1842(8) 0.2689(6) 0.2668(6) 0.052(2) Uani 1 1 d . . . . .
H1B H -0.267857 0.252998 0.239039 0.063 Uiso 1 1 calc R U . . .
C4B C -0.1059(8) 0.3185(6) 0.2188(5) 0.051(2) Uani 1 1 d . . . . .
H2B H -0.137556 0.335119 0.159616 0.062 Uiso 1 1 calc R U . . .
C7B C -0.0169(10) 0.2655(7) 0.3916(6) 0.074(4) Uani 1 1 d . . . . .
H4B H 0.015522 0.247787 0.450209 0.089 Uiso 1 1 calc R U . . .
C6B C 0.0621(10) 0.3144(8) 0.3438(6) 0.084(4) Uani 1 1 d . . . . .
H3B H 0.147394 0.328100 0.370581 0.101 Uiso 1 1 calc R U . . .
I4 I 0.7742(9) 0.4924(5) 0.4609(4) 0.0657(19) Uani 0.3 1 d D . P B 2
I3 I 0.6264(8) 0.3859(4) 0.5318(6) 0.129(3) Uani 0.3 1 d D . P B 2
I6 I 0.677(2) 0.3737(9) 0.5566(6) 0.071(5) Uani 0.2 1 d D . P C 3
I5 I 0.6733(10) 0.4792(5) 0.4245(7) 0.163(3) Uani 0.2 1 d D . P C 3


_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 O1A 2.015(4) . ?
Co1 O2A 2.040(4) 3_665 ?
Co1 N1A 2.134(5) 4_575 ?
Co1 N1B 2.143(5) . ?
Co1 O1B 2.151(4) 2 ?
Co1 O2B 2.204(4) 2 ?
Co1 C1B 2.494(6) 2 ?
I2 I1 2.610(10) . ?
O1A C1A 1.244(7) . ?
O2A C1A 1.261(7) . ?
O2B C1B 1.246(7) . ?
O1B C1B 1.269(7) . ?
N1A C10A 1.326(8) . ?
N1A C11A 1.349(8) . ?
N1B C11B 1.324(8) . ?
N1B C10B 1.332(8) . ?
C8B C12B 1.390(9) . ?
C8B C9B 1.394(8) . ?
C8B C5B 1.482(8) . ?
C1A C2A 1.504(8) . ?
C2A C7A 1.393(8) . ?
C2A C3A 1.393(9) . ?
C2B C7B 1.363(10) . ?
C2B C3B 1.368(9) . ?
C2B C1B 1.493(8) . ?
C8A C9A 1.371(9) . ?
C8A C12A 1.394(9) . ?
C8A C6A 1.488(8) . ?
C6A C7A 1.388(8) . ?
C6A C5A 1.400(10) . ?
C5B C6B 1.368(10) . ?
C5B C4B 1.369(9) . ?
C9B C10B 1.355(9) . ?
C9B H5B 0.9300 . ?
C11A C12A 1.366(9) . ?
C11A H7A 0.9300 . ?
C7A H1A 0.9300 . ?
C12A H8A 0.9300 . ?
C10B H6B 0.9300 . ?
C5A C4A 1.393(10) . ?
C5A H2A 0.9300 . ?
C10A C9A 1.381(9) . ?
C10A H6A 0.9300 . ?
C12B C11B 1.406(9) . ?
C12B H8B 0.9300 . ?
C11B H7B 0.9300 . ?
C3A C4A 1.382(10) . ?
C3A H4A 0.9300 . ?
C9A H5A 0.9300 . ?
C4A H3A 0.9300 . ?
C3B C4B 1.391(10) . ?
C3B H1B 0.9300 . ?
C4B H2B 0.9300 . ?
C7B C6B 1.388(11) . ?
C7B H4B 0.9300 . ?
C6B H3B 0.9300 . ?
I4 I3 2.607(10) . ?
I6 I5 2.605(11) . ?

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
O1A Co1 O2A 119.64(16) . 3_665 ?
O1A Co1 N1A 89.57(18) . 4_575 ?
O2A Co1 N1A 93.11(18) 3_665 4_575 ?
O1A Co1 N1B 86.53(18) . . ?
O2A Co1 N1B 87.84(18) 3_665 . ?
N1A Co1 N1B 175.9(2) 4_575 . ?
O1A Co1 O1B 90.84(16) . 2 ?
O2A Co1 O1B 149.04(17) 3_665 2 ?
N1A Co1 O1B 92.37(18) 4_575 2 ?
N1B Co1 O1B 88.82(18) . 2 ?
O1A Co1 O2B 150.81(16) . 2 ?
O2A Co1 O2B 88.75(16) 3_665 2 ?
N1A Co1 O2B 95.92(19) 4_575 2 ?
N1B Co1 O2B 88.05(19) . 2 ?
O1B Co1 O2B 60.37(16) 2 2 ?
O1A Co1 C1B 120.96(18) . 2 ?
O2A Co1 C1B 118.47(18) 3_665 2 ?
N1A Co1 C1B 97.0(2) 4_575 2 ?
N1B Co1 C1B 86.0(2) . 2 ?
O1B Co1 C1B 30.58(17) 2 2 ?
O2B Co1 C1B 29.94(17) 2 2 ?
C1A O1A Co1 156.2(4) . . ?
C1A O2A Co1 121.2(4) . 3_665 ?
C1B O2B Co1 88.0(4) . 2_545 ?
C1B O1B Co1 89.8(3) . 2_545 ?
C10A N1A C11A 115.4(5) . . ?
C10A N1A Co1 122.2(4) . 4_576 ?
C11A N1A Co1 122.4(4) . 4_576 ?
C11B N1B C10B 116.0(5) . . ?
C11B N1B Co1 121.3(4) . . ?
C10B N1B Co1 122.6(4) . . ?
C12B C8B C9B 116.1(6) . . ?
C12B C8B C5B 122.2(6) . . ?
C9B C8B C5B 121.7(6) . . ?
O1A C1A O2A 124.5(5) . . ?
O1A C1A C2A 118.2(5) . . ?
O2A C1A C2A 117.4(5) . . ?
C7A C2A C3A 120.1(6) . . ?
C7A C2A C1A 119.3(5) . . ?
C3A C2A C1A 120.6(5) . . ?
C7B C2B C3B 117.6(6) . . ?
C7B C2B C1B 122.4(6) . . ?
C3B C2B C1B 120.0(6) . . ?
O2B C1B O1B 121.2(5) . . ?
O2B C1B C2B 120.0(5) . . ?
O1B C1B C2B 118.7(5) . . ?
O2B C1B Co1 62.0(3) . 2_545 ?
O1B C1B Co1 59.6(3) . 2_545 ?
C2B C1B Co1 170.6(5) . 2_545 ?
C9A C8A C12A 116.0(6) . . ?
C9A C8A C6A 122.7(6) . . ?
C12A C8A C6A 121.3(6) . . ?
C7A C6A C5A 119.2(6) . . ?
C7A C6A C8A 119.6(6) . . ?
C5A C6A C8A 121.2(6) . . ?
C6B C5B C4B 117.8(6) . . ?
C6B C5B C8B 121.9(6) . . ?
C4B C5B C8B 120.3(6) . . ?
C10B C9B C8B 120.5(6) . . ?
C10B C9B H5B 119.8 . . ?
C8B C9B H5B 119.8 . . ?
N1A C11A C12A 123.9(6) . . ?
N1A C11A H7A 118.0 . . ?
C12A C11A H7A 118.0 . . ?
C6A C7A C2A 120.5(6) . . ?
C6A C7A H1A 119.7 . . ?
C2A C7A H1A 119.7 . . ?
C11A C12A C8A 120.1(6) . . ?
C11A C12A H8A 120.0 . . ?
C8A C12A H8A 120.0 . . ?
N1B C10B C9B 124.5(6) . . ?
N1B C10B H6B 117.7 . . ?
C9B C10B H6B 117.7 . . ?
C4A C5A C6A 120.0(6) . . ?
C4A C5A H2A 120.0 . . ?
C6A C5A H2A 120.0 . . ?
N1A C10A C9A 124.1(6) . . ?
N1A C10A H6A 117.9 . . ?
C9A C10A H6A 117.9 . . ?
C8B C12B C11B 118.8(6) . . ?
C8B C12B H8B 120.6 . . ?
C11B C12B H8B 120.6 . . ?
N1B C11B C12B 124.0(6) . . ?
N1B C11B H7B 118.0 . . ?
C12B C11B H7B 118.0 . . ?
C4A C3A C2A 119.5(6) . . ?
C4A C3A H4A 120.2 . . ?
C2A C3A H4A 120.2 . . ?
C8A C9A C10A 120.4(6) . . ?
C8A C9A H5A 119.8 . . ?
C10A C9A H5A 119.8 . . ?
C3A C4A C5A 120.6(7) . . ?
C3A C4A H3A 119.7 . . ?
C5A C4A H3A 119.7 . . ?
C2B C3B C4B 121.7(7) . . ?
C2B C3B H1B 119.1 . . ?
C4B C3B H1B 119.1 . . ?
C5B C4B C3B 120.4(7) . . ?
C5B C4B H2B 119.8 . . ?
C3B C4B H2B 119.8 . . ?
C2B C7B C6B 121.0(7) . . ?
C2B C7B H4B 119.5 . . ?
C6B C7B H4B 119.5 . . ?
C5B C6B C7B 121.4(8) . . ?
C5B C6B H3B 119.3 . . ?
C7B C6B H3B 119.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9B H5B O2B 0.93 2.35 3.257(7) 165.6 4_565 yes
C11A H7A O2A 0.93 2.54 3.116(8) 120.7 2_655 yes
C10B H6B O2A 0.93 2.40 2.973(8) 119.5 3_665 yes

_refine_diff_density_max         2.179
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_2dw_final
_database_code_depnum_ccdc_archive 'CCDC 2100692'
loop_
_audit_author_name
_audit_author_address
'Christophe Adrien Ndamyabera'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2021-07-31 deposited with the CCDC.	2021-09-20 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         ?
_chemical_formula_sum            'C24 H16.50 N2 O4.25 Zn'
_chemical_formula_weight         466.26

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'
Zn Zn 0.2839 1.4301 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.2197(5)
_cell_length_b                   16.1263(8)
_cell_length_c                   14.8826(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.059(2)
_cell_angle_gamma                90
_cell_volume                     2428.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    139665
_cell_measurement_theta_min      2.526
_cell_measurement_theta_max      28.318

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             954
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.042
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            139665
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.526
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6052
_reflns_number_gt                4793
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_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)+(0.0659P)²+5.7072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6052
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Zn1 Zn 0.13863(3) 0.41937(2) 0.46830(2) 0.01960(11) Uani 1 1 d . . . . .
C31 C 0.6630(17) 0.7587(8) 0.2473(11) 0.026(3) Uani 0.403(17) 1 d . . P A 2
H31 H 0.734533 0.787017 0.278643 0.031 Uiso 0.403(17) 1 calc R U P A 2
C41 C 0.5783(18) 0.7115(10) 0.2955(12) 0.034(3) Uani 0.403(17) 1 d . . P A 2
H41 H 0.592230 0.711708 0.358566 0.040 Uiso 0.403(17) 1 calc R U P A 2
C61 C 0.4666(14) 0.6626(11) 0.1574(7) 0.043(4) Uani 0.403(17) 1 d . . P A 2
H61 H 0.402489 0.628768 0.125589 0.051 Uiso 0.403(17) 1 calc R U P A 2
C71 C 0.5490(13) 0.7086(10) 0.1091(7) 0.042(4) Uani 0.403(17) 1 d . . P A 2
H71 H 0.543064 0.702994 0.046459 0.050 Uiso 0.403(17) 1 calc R U P A 2
C91 C 0.170(3) 0.786(2) 0.923(2) 0.030(7) Uiso 0.105(5) 1 d . . P B 2
H91 H 0.258786 0.798895 0.925222 0.036 Uiso 0.105(5) 1 calc R U P B 2
C101 C 0.100(4) 0.836(2) 0.968(3) 0.036(8) Uiso 0.105(5) 1 d . . P B 2
H101 H 0.146864 0.876469 1.002893 0.043 Uiso 0.105(5) 1 calc R U P B 2
C111 C -0.084(3) 0.7600(17) 0.9322(18) 0.021(6) Uiso 0.105(5) 1 d . . P B 2
H111 H -0.171198 0.749534 0.939788 0.025 Uiso 0.105(5) 1 calc R U P B 2
C121 C -0.017(3) 0.7036(19) 0.887(2) 0.026(7) Uiso 0.105(5) 1 d . . P B 2
H121 H -0.057832 0.655439 0.862493 0.032 Uiso 0.105(5) 1 calc R U P B 2
O1A O 0.2214(2) 0.47211(13) 0.58843(14) 0.0231(4) Uani 1 1 d . . . . .
N1A N -0.0219(3) 0.83440(16) 0.96793(18) 0.0264(6) Uani 1 1 d . . . . .
C1A C 0.1519(3) 0.52093(17) 0.62850(19) 0.0196(6) Uani 1 1 d . . . . .
O2A O 0.0319(2) 0.53285(13) 0.60501(14) 0.0242(4) Uani 1 1 d . . . . .
C2A C 0.2199(3) 0.5660(2) 0.7098(2) 0.0269(7) Uani 1 1 d . . . . .
C3A C 0.1478(3) 0.6214(2) 0.7559(2) 0.0270(7) Uani 1 1 d . . . . .
H3A H 0.058003 0.628615 0.736400 0.032 Uiso 1 1 calc R U . . .
C4A C 0.2081(4) 0.6659(2) 0.8303(3) 0.0373(8) Uani 1 1 d . . . . .
C5A C 0.3436(4) 0.6560(3) 0.8571(3) 0.0588(14) Uani 1 1 d . . . . .
H5A H 0.385753 0.686167 0.906049 0.071 Uiso 1 1 calc R U . . .
C6A C 0.4159(4) 0.6013(3) 0.8113(4) 0.0626(15) Uani 1 1 d . . . . .
H6A H 0.506024 0.594791 0.830149 0.075 Uiso 1 1 calc R U . . .
C7A C 0.3546(4) 0.5564(3) 0.7376(3) 0.0455(10) Uani 1 1 d . . . . .
H7A H 0.403458 0.519955 0.707011 0.055 Uiso 1 1 calc R U . . .
C8A C 0.1292(4) 0.7240(2) 0.8783(2) 0.0346(8) Uani 1 1 d . . . . .
C9A C 0.0278(5) 0.7703(3) 0.8310(3) 0.0426(11) Uani 0.895(5) 1 d . . P B 1
H9A H 0.008209 0.764917 0.768300 0.051 Uiso 0.895(5) 1 calc R U P B 1
C10A C -0.0441(5) 0.8245(3) 0.8767(3) 0.0389(11) Uani 0.895(5) 1 d . . P B 1
H10A H -0.110708 0.855505 0.843447 0.047 Uiso 0.895(5) 1 calc R U P B 1
C11A C 0.0796(5) 0.7949(3) 1.0106(3) 0.0441(12) Uani 0.895(5) 1 d . . P B 1
H11A H 0.100391 0.803406 1.072774 0.053 Uiso 0.895(5) 1 calc R U P B 1
C12A C 0.1585(5) 0.7410(3) 0.9691(3) 0.0552(16) Uani 0.895(5) 1 d . . P B 1
H12A H 0.231498 0.716305 1.003118 0.066 Uiso 0.895(5) 1 calc R U P B 1
O1B O 0.8393(2) 0.83437(15) 0.14503(16) 0.0305(5) Uani 1 1 d . . . . .
N1B N 0.2400(3) 0.51047(17) 0.39861(18) 0.0264(6) Uani 1 1 d . . . . .
C1B C 0.7276(3) 0.8141(2) 0.1057(2) 0.0288(7) Uani 1 1 d . . . . .
O2B O 0.6864(2) 0.83708(16) 0.02594(16) 0.0339(6) Uani 1 1 d . . . . .
C2B C 0.6392(3) 0.7624(2) 0.1553(2) 0.0311(7) Uani 1 1 d . . . . .
C3B C 0.6822(12) 0.7286(8) 0.2375(9) 0.047(3) Uani 0.597(17) 1 d . . P A 1
H3B H 0.769583 0.737530 0.262620 0.056 Uiso 0.597(17) 1 calc R U P A 1
C4B C 0.6048(12) 0.6822(9) 0.2853(8) 0.046(3) Uani 0.597(17) 1 d . . P A 1
H4B H 0.639554 0.661683 0.342076 0.056 Uiso 0.597(17) 1 calc R U P A 1
C5B C 0.4768(3) 0.6657(2) 0.2510(2) 0.0321(8) Uani 1 1 d . . . . .
C6B C 0.4206(9) 0.7101(9) 0.1730(7) 0.057(3) Uani 0.597(17) 1 d . . P A 1
H6B H 0.329941 0.707827 0.154315 0.068 Uiso 0.597(17) 1 calc R U P A 1
C7B C 0.4997(9) 0.7568(8) 0.1245(5) 0.051(3) Uani 0.597(17) 1 d . . P A 1
H7B H 0.462947 0.784465 0.072202 0.061 Uiso 0.597(17) 1 calc R U P A 1
C8B C 0.3938(3) 0.6135(2) 0.3017(2) 0.0313(7) Uani 1 1 d . . . . .
C9B C 0.2785(4) 0.5758(3) 0.2606(3) 0.0477(11) Uani 1 1 d . . . . .
H9B H 0.250455 0.584101 0.199079 0.057 Uiso 1 1 calc R U . . .
C10B C 0.2052(4) 0.5261(3) 0.3103(3) 0.0440(10) Uani 1 1 d . . . . .
H10B H 0.127932 0.502340 0.280862 0.053 Uiso 1 1 calc R U . . .
C11B C 0.3513(4) 0.5468(3) 0.4382(2) 0.0368(8) Uani 1 1 d . . . . .
H11B H 0.377626 0.537343 0.499770 0.044 Uiso 1 1 calc R U . . .
C12B C 0.4292(4) 0.5975(3) 0.3930(3) 0.0458(10) Uani 1 1 d . . . . .
H12B H 0.505618 0.620970 0.424045 0.055 Uiso 1 1 calc R U . . .
O1W O 0.149(4) 0.426(2) -0.030(2) 0.014(7) Uiso 0.05 1 d . . P C 1
O2W O 0.090(4) 0.394(2) -0.117(3) 0.018(8) Uiso 0.05 1 d . . P D 2
O3W O 0.292(3) 0.328(2) 0.036(2) 0.012(7) Uiso 0.05 1 d . . P E 2
O4W O 0.241(4) 0.540(2) 0.045(3) 0.018(8) Uiso 0.05 1 d . . P F 2
O5W O 0.169(4) 0.404(2) 0.165(2) 0.013(7) Uiso 0.05 1 d . . P G 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1A 2.052(2) . ?
Zn1 O2A 2.071(2) 3_566 ?
Zn1 N1A 2.126(3) 2_546 ?
Zn1 N1B 2.147(3) . ?
Zn1 O1B 2.209(2) 2_645 ?
Zn1 O2B 2.219(2) 2_645 ?
Zn1 C1B 2.528(3) 2_645 ?
C31 C2B 1.358(16) . ?
C31 C41 1.42(2) . ?
C31 H31 0.9300 . ?
C41 C5B 1.366(19) . ?
C41 H41 0.9300 . ?
C61 C5B 1.383(11) . ?
C61 C71 1.395(13) . ?
C61 H61 0.9300 . ?
C71 C2B 1.378(11) . ?
C71 H71 0.9300 . ?
C91 C8A 1.24(3) . ?
C91 C101 1.31(5) . ?
C91 H91 0.9300 . ?
C101 N1A 1.25(4) . ?
C101 H101 0.9300 . ?
C111 C121 1.37(4) . ?
C111 N1A 1.42(3) . ?
C111 H111 0.9300 . ?
C121 C8A 1.56(3) . ?
C121 H121 0.9300 . ?
O1A C1A 1.265(3) . ?
N1A C11A 1.304(5) . ?
N1A C10A 1.354(5) . ?
C1A O2A 1.242(4) . ?
C1A C2A 1.497(4) . ?
C2A C7A 1.389(5) . ?
C2A C3A 1.398(4) . ?
C3A C4A 1.390(5) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.395(5) . ?
C4A C8A 1.483(5) . ?
C5A C6A 1.389(6) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.389(6) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C8A C12A 1.370(6) . ?
C8A C9A 1.387(6) . ?
C9A C10A 1.381(5) . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
C11A C12A 1.388(6) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
O1B C1B 1.251(4) . ?
N1B C10B 1.337(4) . ?
N1B C11B 1.341(4) . ?
C1B O2B 1.259(4) . ?
C1B C2B 1.496(4) . ?
C2B C3B 1.356(12) . ?
C2B C7B 1.438(9) . ?
C3B C4B 1.360(17) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.362(12) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.416(9) . ?
C5B C8B 1.475(4) . ?
C6B C7B 1.380(10) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C8B C12B 1.380(5) . ?
C8B C9B 1.389(5) . ?
C9B C10B 1.380(5) . ?
C9B H9B 0.9300 . ?
C10B H10B 0.9300 . ?
C11B C12B 1.380(5) . ?
C11B H11B 0.9300 . ?
C12B H12B 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
O1A Zn1 O2A 121.24(8) . 3_566 ?
O1A Zn1 N1A 93.83(9) . 2_546 ?
O2A Zn1 N1A 89.52(10) 3_566 2_546 ?
O1A Zn1 N1B 88.24(9) . . ?
O2A Zn1 N1B 85.31(9) 3_566 . ?
N1A Zn1 N1B 174.78(10) 2_546 . ?
O1A Zn1 O1B 148.04(9) . 2_645 ?
O2A Zn1 O1B 89.83(8) 3_566 2_645 ?
N1A Zn1 O1B 93.70(10) 2_546 2_645 ?
N1B Zn1 O1B 87.02(10) . 2_645 ?
O1A Zn1 O2B 89.00(8) . 2_645 ?
O2A Zn1 O2B 148.99(8) 3_566 2_645 ?
N1A Zn1 O2B 95.56(10) 2_546 2_645 ?
N1B Zn1 O2B 89.26(10) . 2_645 ?
O1B Zn1 O2B 59.37(8) 2_645 2_645 ?
O1A Zn1 C1B 118.42(10) . 2_645 ?
O2A Zn1 C1B 119.14(10) 3_566 2_645 ?
N1A Zn1 C1B 97.65(11) 2_546 2_645 ?
N1B Zn1 C1B 85.53(11) . 2_645 ?
O1B Zn1 C1B 29.67(10) 2_645 2_645 ?
O2B Zn1 C1B 29.87(10) 2_645 2_645 ?
C2B C31 C41 119.8(14) . . ?
C2B C31 H31 120.1 . . ?
C41 C31 H31 120.1 . . ?
C5B C41 C31 121.4(14) . . ?
C5B C41 H41 119.3 . . ?
C31 C41 H41 119.3 . . ?
C5B C61 C71 122.3(8) . . ?
C5B C61 H61 118.8 . . ?
C71 C61 H61 118.8 . . ?
C2B C71 C61 119.2(9) . . ?
C2B C71 H71 120.4 . . ?
C61 C71 H71 120.4 . . ?
C8A C91 C101 127(3) . . ?
C8A C91 H91 116.5 . . ?
C101 C91 H91 116.5 . . ?
N1A C101 C91 127(3) . . ?
N1A C101 H101 116.4 . . ?
C91 C101 H101 116.4 . . ?
C121 C111 N1A 121(2) . . ?
C121 C111 H111 119.4 . . ?
N1A C111 H111 119.4 . . ?
C111 C121 C8A 117(2) . . ?
C111 C121 H121 121.6 . . ?
C8A C121 H121 121.6 . . ?
C1A O1A Zn1 118.58(19) . . ?
C11A N1A C10A 116.1(3) . . ?
C101 N1A C111 114(2) . . ?
C11A N1A Zn1 123.7(2) . 2_556 ?
C10A N1A Zn1 119.9(2) . 2_556 ?
O2A C1A O1A 124.2(3) . . ?
O2A C1A C2A 118.7(3) . . ?
O1A C1A C2A 117.1(3) . . ?
C1A O2A Zn1 158.5(2) . 3_566 ?
C7A C2A C3A 119.6(3) . . ?
C7A C2A C1A 121.0(3) . . ?
C3A C2A C1A 119.3(3) . . ?
C4A C3A C2A 121.0(3) . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C3A C4A C5A 118.7(3) . . ?
C3A C4A C8A 120.0(3) . . ?
C5A C4A C8A 121.3(3) . . ?
C6A C5A C4A 120.5(4) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C5A C6A C7A 120.4(4) . . ?
C5A C6A H6A 119.8 . . ?
C7A C6A H6A 119.8 . . ?
C2A C7A C6A 119.7(3) . . ?
C2A C7A H7A 120.2 . . ?
C6A C7A H7A 120.2 . . ?
C12A C8A C9A 116.0(3) . . ?
C91 C8A C4A 127.2(16) . . ?
C12A C8A C4A 122.9(3) . . ?
C9A C8A C4A 120.9(3) . . ?
C91 C8A C121 112.2(19) . . ?
C4A C8A C121 120.1(12) . . ?
C10A C9A C8A 120.1(4) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
N1A C10A C9A 122.9(4) . . ?
N1A C10A H10A 118.5 . . ?
C9A C10A H10A 118.5 . . ?
N1A C11A C12A 124.2(4) . . ?
N1A C11A H11A 117.9 . . ?
C12A C11A H11A 117.9 . . ?
C8A C12A C11A 120.2(4) . . ?
C8A C12A H12A 119.9 . . ?
C11A C12A H12A 119.9 . . ?
C1B O1B Zn1 89.41(19) . 2_655 ?
C10B N1B C11B 116.2(3) . . ?
C10B N1B Zn1 121.6(2) . . ?
C11B N1B Zn1 121.6(2) . . ?
O1B C1B O2B 121.8(3) . . ?
O1B C1B C2B 119.3(3) . . ?
O2B C1B C2B 118.9(3) . . ?
O1B C1B Zn1 60.92(16) . 2_655 ?
O2B C1B Zn1 61.36(17) . 2_655 ?
C2B C1B Zn1 171.6(3) . 2_655 ?
C1B O2B Zn1 88.78(19) . 2_655 ?
C31 C2B C71 119.2(8) . . ?
C3B C2B C7B 116.3(6) . . ?
C3B C2B C1B 121.8(6) . . ?
C31 C2B C1B 119.1(7) . . ?
C71 C2B C1B 120.8(5) . . ?
C7B C2B C1B 121.2(4) . . ?
C2B C3B C4B 123.7(10) . . ?
C2B C3B H3B 118.1 . . ?
C4B C3B H3B 118.1 . . ?
C3B C4B C5B 120.7(9) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C41 C5B C61 116.8(9) . . ?
C4B C5B C6B 117.8(6) . . ?
C4B C5B C8B 120.7(5) . . ?
C41 C5B C8B 120.9(8) . . ?
C61 C5B C8B 121.8(5) . . ?
C6B C5B C8B 120.8(4) . . ?
C7B C6B C5B 120.3(6) . . ?
C7B C6B H6B 119.8 . . ?
C5B C6B H6B 119.8 . . ?
C6B C7B C2B 119.7(6) . . ?
C6B C7B H7B 120.1 . . ?
C2B C7B H7B 120.1 . . ?
C12B C8B C9B 116.2(3) . . ?
C12B C8B C5B 121.3(3) . . ?
C9B C8B C5B 122.5(3) . . ?
C10B C9B C8B 120.6(3) . . ?
C10B C9B H9B 119.7 . . ?
C8B C9B H9B 119.7 . . ?
N1B C10B C9B 123.1(3) . . ?
N1B C10B H10B 118.4 . . ?
C9B C10B H10B 118.4 . . ?
N1B C11B C12B 123.8(3) . . ?
N1B C11B H11B 118.1 . . ?
C12B C11B H11B 118.1 . . ?
C11B C12B C8B 120.1(3) . . ?
C11B C12B H12B 120.0 . . ?
C8B C12B H12B 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11B H11B O1A 0.93 2.45 3.007(4) 118.8 . yes
C10B H10B O2A 0.93 2.58 3.037(4) 110.8 3_566 yes
C10A^a H10A^a O1A 0.93 2.48 3.080(4) 122.1 2_556 yes
C12B H12B O2B 0.93 2.32 3.237(5) 168.3 4_576 yes
C101^b H101^b O2A 0.93 2.52 3.09(4) 120.3 4_576 yes
C101^b H101^b N1B 0.93 2.66 3.11(4) 110.6 4_576 yes
C111^b H111^b O2B 0.93 2.51 3.15(3) 126.6 1_456 yes
C111^b H111^b O3W^b 0.93 1.83 2.66(4) 146.2 3_566 yes
C9B H9B O4W^b 0.93 2.38 3.22(4) 150.2 . yes
C10B H10B O5W^a 0.93 2.43 2.91(4) 112.7 . yes

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.093


# start Validation Reply Form
_vrf_PLAT430_2dw_final           
;
PROBLEM: Short Inter D...A Contact  O2B      ..O3W      .       2.84 Ang.  
RESPONSE: These are disordered water oxygens (each with occupancy <10%)
;
# end Validation Reply Form

