# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_RB_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2265810'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H12 Cl N3 O'
_chemical_formula_sum            'C13 H12 Cl N3 O'
_chemical_formula_weight         261.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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, z+1/2'

_cell_length_a                   16.854(8)
_cell_length_b                   4.578(2)
_cell_length_c                   18.262(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.507(13)
_cell_angle_gamma                90
_cell_volume                     1301.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9700
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.11

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   0.6567
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.285
_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-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1518 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.8810.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21434
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.092
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4565
_reflns_number_gt                3957
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.989

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+0.1928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4565
_refine_ls_number_parameters     334
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Cl1 Cl 1.01097(8) 1.1073(3) 0.22322(7) 0.1027(4) Uani 1 1 d . . . . .
Cl2 Cl -0.01031(8) 0.3850(3) 0.77536(8) 0.1189(5) Uani 1 1 d . . . . .
O2 O 0.25844(16) 0.4705(4) 0.59033(15) 0.0636(6) Uani 1 1 d . . . . .
O1 O 0.86187(18) 1.0590(4) 0.51217(17) 0.0711(7) Uani 1 1 d . . . . .
N4 N 0.20930(19) 0.8955(6) 0.62186(18) 0.0610(8) Uani 1 1 d . . . . .
N2 N 0.82728(19) 0.6348(5) 0.55535(17) 0.0617(7) Uani 1 1 d . . . . .
H2 H 0.824317 0.447618 0.551137 0.074 Uiso 1 1 calc R U . . .
N1 N 0.88024(19) 0.6313(5) 0.45717(17) 0.0612(7) Uani 1 1 d . . . . .
H1 H 0.875824 0.444324 0.458223 0.073 Uiso 1 1 calc R U . . .
N5 N 0.30049(18) 0.8981(6) 0.55562(17) 0.0577(7) Uani 1 1 d . . . . .
C20 C 0.2564(2) 0.7406(6) 0.58884(19) 0.0500(7) Uani 1 1 d . . . . .
C4 C 0.9114(2) 0.7521(6) 0.40193(19) 0.0505(7) Uani 1 1 d . . . . .
C10 C 0.6888(2) 1.1036(8) 0.6261(2) 0.0640(9) Uani 1 1 d . . . . .
H10 H 0.726659 1.143738 0.677600 0.077 Uiso 1 1 calc R U . . .
C21 C 0.3575(2) 0.7628(7) 0.52319(19) 0.0552(7) Uani 1 1 d . . . . .
H21A H 0.388786 0.607630 0.558672 0.066 Uiso 1 1 calc R U . . .
H21B H 0.399151 0.907119 0.522049 0.066 Uiso 1 1 calc R U . . .
C9 C 0.7134(2) 0.9184(7) 0.57946(19) 0.0520(7) Uani 1 1 d . . . . .
C22 C 0.31439(19) 0.6371(6) 0.44116(19) 0.0496(7) Uani 1 1 d . . . . .
C17 C 0.1587(2) 0.7652(6) 0.65920(19) 0.0533(8) Uani 1 1 d . . . . .
C3 C 0.9778(2) 0.9547(7) 0.4249(2) 0.0570(8) Uani 1 1 d . . . . .
H3 H 1.001805 1.016998 0.477353 0.068 Uiso 1 1 calc R U . . .
N6 N 0.2402(3) 0.4074(9) 0.2872(2) 0.0927(11) Uani 1 1 d . . . . .
C7 C 0.8569(2) 0.7889(5) 0.5085(2) 0.0545(7) Uani 1 1 d . . . . .
C23 C 0.3597(2) 0.4611(8) 0.4104(2) 0.0649(9) Uani 1 1 d . . . . .
H23 H 0.416842 0.415986 0.440312 0.078 Uiso 1 1 calc R U . . .
C2 C 1.0082(2) 1.0644(8) 0.3699(2) 0.0643(9) Uani 1 1 d . . . . .
H2A H 1.052297 1.201428 0.385202 0.077 Uiso 1 1 calc R U . . .
C18 C 0.0964(2) 0.5619(7) 0.6203(2) 0.0586(8) Uani 1 1 d . . . . .
H18 H 0.088799 0.504661 0.569157 0.070 Uiso 1 1 calc R U . . .
N3 N 0.5507(2) 1.1791(9) 0.5256(2) 0.0927(11) Uani 1 1 d . . . . .
C24 C 0.3199(3) 0.3512(9) 0.3344(3) 0.0818(11) Uani 1 1 d . . . . .
H24 H 0.351783 0.228822 0.315463 0.098 Uiso 1 1 calc R U . . .
C14 C 0.0561(2) 0.5303(9) 0.7309(3) 0.0734(11) Uani 1 1 d . . . . .
C11 C 0.6092(3) 1.2291(10) 0.5976(3) 0.0823(11) Uani 1 1 d . . . . .
H11 H 0.595316 1.356791 0.630486 0.099 Uiso 1 1 calc R U . . .
C6 C 0.9091(2) 0.7667(8) 0.2695(2) 0.0701(10) Uani 1 1 d . . . . .
H6 H 0.886648 0.700849 0.217371 0.084 Uiso 1 1 calc R U . . .
C8 C 0.8003(2) 0.7767(7) 0.6126(2) 0.0587(8) Uani 1 1 d . . . . .
H8A H 0.842518 0.924476 0.639953 0.070 Uiso 1 1 calc R U . . .
H8B H 0.800400 0.633004 0.651651 0.070 Uiso 1 1 calc R U . . .
C5 C 0.8777(2) 0.6589(7) 0.3241(2) 0.0641(9) Uani 1 1 d . . . . .
H5 H 0.833528 0.522335 0.308098 0.077 Uiso 1 1 calc R U . . .
C13 C 0.6541(3) 0.8685(9) 0.5042(2) 0.0763(10) Uani 1 1 d . . . . .
H13 H 0.667440 0.749015 0.469293 0.092 Uiso 1 1 calc R U . . .
C26 C 0.2306(2) 0.6936(9) 0.3932(2) 0.0754(10) Uani 1 1 d . . . . .
H26 H 0.196463 0.810130 0.411013 0.090 Uiso 1 1 calc R U . . .
C16 C 0.1698(2) 0.8473(8) 0.7353(2) 0.0673(9) Uani 1 1 d . . . . .
H16 H 0.212221 0.981840 0.762490 0.081 Uiso 1 1 calc R U . . .
C15 C 0.1181(3) 0.7303(9) 0.7713(2) 0.0796(11) Uani 1 1 d . . . . .
H15 H 0.125257 0.786808 0.822354 0.096 Uiso 1 1 calc R U . . .
C19 C 0.0449(2) 0.4418(8) 0.6561(3) 0.0695(10) Uani 1 1 d . . . . .
H19 H 0.003508 0.303147 0.629755 0.083 Uiso 1 1 calc R U . . .
C1 C 0.9731(2) 0.9701(8) 0.2928(2) 0.0651(9) Uani 1 1 d . . . . .
C25 C 0.1981(3) 0.5751(11) 0.3184(3) 0.0982(14) Uani 1 1 d . . . . .
H25 H 0.141197 0.617373 0.287071 0.118 Uiso 1 1 calc R U . . .
C12 C 0.5741(3) 0.9993(12) 0.4811(3) 0.0967(13) Uani 1 1 d . . . . .
H12 H 0.534067 0.957324 0.430639 0.116 Uiso 1 1 calc R U . . .
H5A H 0.297(2) 1.086(8) 0.5563(19) 0.059(9) Uiso 1 1 d . . . . .
H4 H 0.220(2) 1.072(8) 0.6266(19) 0.061(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
Cl1 C1 1.742(4) . ?
Cl2 C14 1.746(4) . ?
O2 C20 1.237(3) . ?
O1 C7 1.240(3) . ?
N4 C20 1.365(4) . ?
N4 C17 1.412(4) . ?
N4 H4 0.82(4) . ?
N2 C7 1.343(4) . ?
N2 C8 1.444(4) . ?
N2 H2 0.8600 . ?
N1 C7 1.356(4) . ?
N1 C4 1.416(4) . ?
N1 H1 0.8600 . ?
N5 C20 1.337(4) . ?
N5 C21 1.447(4) . ?
N5 H5A 0.86(4) . ?
C4 C5 1.381(5) . ?
C4 C3 1.389(4) . ?
C10 C11 1.366(5) . ?
C10 C9 1.374(5) . ?
C10 H10 0.9300 . ?
C21 C22 1.507(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C9 C13 1.375(5) . ?
C9 C8 1.502(4) . ?
C22 C23 1.370(4) . ?
C22 C26 1.371(5) . ?
C17 C18 1.380(5) . ?
C17 C16 1.382(5) . ?
C3 C2 1.386(5) . ?
C3 H3 0.9300 . ?
N6 C25 1.315(6) . ?
N6 C24 1.315(6) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9300 . ?
C2 C1 1.372(5) . ?
C2 H2A 0.9300 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9300 . ?
N3 C12 1.320(6) . ?
N3 C11 1.327(5) . ?
C24 H24 0.9300 . ?
C14 C19 1.368(6) . ?
C14 C15 1.372(6) . ?
C11 H11 0.9300 . ?
C6 C1 1.364(5) . ?
C6 C5 1.385(5) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5 0.9300 . ?
C13 C12 1.385(6) . ?
C13 H13 0.9300 . ?
C26 C25 1.374(6) . ?
C26 H26 0.9300 . ?
C16 C15 1.385(5) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C25 H25 0.9300 . ?
C12 H12 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
C20 N4 C17 123.7(3) . . ?
C20 N4 H4 114(2) . . ?
C17 N4 H4 121(2) . . ?
C7 N2 C8 121.4(2) . . ?
C7 N2 H2 119.3 . . ?
C8 N2 H2 119.3 . . ?
C7 N1 C4 124.8(2) . . ?
C7 N1 H1 117.6 . . ?
C4 N1 H1 117.6 . . ?
C20 N5 C21 121.8(3) . . ?
C20 N5 H5A 118(2) . . ?
C21 N5 H5A 120(2) . . ?
O2 C20 N5 122.2(3) . . ?
O2 C20 N4 121.7(3) . . ?
N5 C20 N4 116.0(2) . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 N1 119.7(3) . . ?
C3 C4 N1 121.4(3) . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
N5 C21 C22 115.3(3) . . ?
N5 C21 H21A 108.4 . . ?
C22 C21 H21A 108.4 . . ?
N5 C21 H21B 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C10 C9 C13 116.5(3) . . ?
C10 C9 C8 119.8(3) . . ?
C13 C9 C8 123.7(3) . . ?
C23 C22 C26 116.7(3) . . ?
C23 C22 C21 120.0(3) . . ?
C26 C22 C21 123.3(3) . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 N4 121.2(3) . . ?
C16 C17 N4 119.8(3) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C25 N6 C24 114.5(4) . . ?
O1 C7 N2 121.6(3) . . ?
O1 C7 N1 122.4(3) . . ?
N2 C7 N1 116.0(2) . . ?
C22 C23 C24 119.5(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C12 N3 C11 115.7(4) . . ?
N6 C24 C23 124.6(4) . . ?
N6 C24 H24 117.7 . . ?
C23 C24 H24 117.7 . . ?
C19 C14 C15 121.3(3) . . ?
C19 C14 Cl2 119.0(3) . . ?
C15 C14 Cl2 119.8(3) . . ?
N3 C11 C10 123.7(4) . . ?
N3 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N2 C8 C9 115.6(3) . . ?
N2 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
N2 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C9 C13 C12 118.9(4) . . ?
C9 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C22 C26 C25 118.8(4) . . ?
C22 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C14 C19 C18 118.9(4) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C6 C1 C2 120.9(3) . . ?
C6 C1 Cl1 119.1(3) . . ?
C2 C1 Cl1 120.1(3) . . ?
N6 C25 C26 125.9(4) . . ?
N6 C25 H25 117.1 . . ?
C26 C25 H25 117.1 . . ?
N3 C12 C13 124.6(4) . . ?
N3 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?

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
C21 N5 C20 O2 -3.6(5) . . . . ?
C21 N5 C20 N4 175.8(3) . . . . ?
C17 N4 C20 O2 -0.8(5) . . . . ?
C17 N4 C20 N5 179.8(3) . . . . ?
C7 N1 C4 C5 -132.3(4) . . . . ?
C7 N1 C4 C3 50.3(5) . . . . ?
C20 N5 C21 C22 81.0(4) . . . . ?
C11 C10 C9 C13 -0.2(5) . . . . ?
C11 C10 C9 C8 -178.5(3) . . . . ?
N5 C21 C22 C23 -168.8(3) . . . . ?
N5 C21 C22 C26 12.6(4) . . . . ?
C20 N4 C17 C18 -55.0(5) . . . . ?
C20 N4 C17 C16 126.8(4) . . . . ?
C5 C4 C3 C2 1.2(4) . . . . ?
N1 C4 C3 C2 178.6(3) . . . . ?
C8 N2 C7 O1 -0.4(5) . . . . ?
C8 N2 C7 N1 180.0(3) . . . . ?
C4 N1 C7 O1 -0.9(6) . . . . ?
C4 N1 C7 N2 178.8(3) . . . . ?
C26 C22 C23 C24 -0.1(5) . . . . ?
C21 C22 C23 C24 -178.8(3) . . . . ?
C4 C3 C2 C1 -0.6(5) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
N4 C17 C18 C19 -177.8(3) . . . . ?
C25 N6 C24 C23 -1.8(6) . . . . ?
C22 C23 C24 N6 1.4(6) . . . . ?
C12 N3 C11 C10 -0.8(7) . . . . ?
C9 C10 C11 N3 1.5(6) . . . . ?
C7 N2 C8 C9 77.6(4) . . . . ?
C10 C9 C8 N2 -168.0(3) . . . . ?
C13 C9 C8 N2 13.9(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
N1 C4 C5 C6 -177.9(3) . . . . ?
C1 C6 C5 C4 -0.9(5) . . . . ?
C10 C9 C13 C12 -1.6(6) . . . . ?
C8 C9 C13 C12 176.7(4) . . . . ?
C23 C22 C26 C25 -0.6(6) . . . . ?
C21 C22 C26 C25 178.1(4) . . . . ?
C18 C17 C16 C15 -1.0(5) . . . . ?
N4 C17 C16 C15 177.2(3) . . . . ?
C19 C14 C15 C16 0.7(6) . . . . ?
Cl2 C14 C15 C16 -179.2(3) . . . . ?
C17 C16 C15 C14 0.5(6) . . . . ?
C15 C14 C19 C18 -1.3(5) . . . . ?
Cl2 C14 C19 C18 178.6(3) . . . . ?
C17 C18 C19 C14 0.8(5) . . . . ?
C5 C6 C1 C2 1.5(5) . . . . ?
C5 C6 C1 Cl1 -179.1(3) . . . . ?
C3 C2 C1 C6 -0.7(5) . . . . ?
C3 C2 C1 Cl1 179.9(3) . . . . ?
C24 N6 C25 C26 1.0(7) . . . . ?
C22 C26 C25 N6 0.2(7) . . . . ?
C11 N3 C12 C13 -1.1(7) . . . . ?
C9 C13 C12 N3 2.3(7) . . . . ?

_refine_diff_density_max         0.101
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.023



####################################################################### 
# 
# 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_rinki2023_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2265811'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H46 Cl2 Co N10 O8'
_chemical_formula_sum            'C50 H46 Cl2 Co N10 O8'
_chemical_formula_weight         1044.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   13.3053(15)
_cell_length_b                   20.015(2)
_cell_length_c                   21.155(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.540(3)
_cell_angle_gamma                90
_cell_volume                     5633.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0777 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.9423.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.7024
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.925
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3622
_reflns_number_total             4963
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+8.0047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C11(H11), C16(H16), C20(H20), C10(H10), C12(H12), C19(H19),
 C13(H13), C3(H3), C2(H2A), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.500000 0.45551(3) 0.750000 0.0556(2) Uani 1 2 d S T P . .
Cl1 Cl 0.50539(13) -0.12432(10) 0.92793(11) 0.1490(7) Uani 1 1 d . . . . .
O3 O 0.59057(18) 0.53396(11) 0.71475(12) 0.0640(6) Uani 1 1 d . . . . .
O2 O 0.44505(19) 0.45031(11) 0.65974(11) 0.0630(6) Uani 1 1 d . . . . .
N3 N 0.3877(2) 0.38189(13) 0.76939(13) 0.0577(7) Uani 1 1 d . . . . .
O4 O 0.6058(2) 0.63267(13) 0.66954(13) 0.0833(8) Uani 1 1 d . . . . .
O1 O 0.2718(2) 0.17278(16) 0.87178(14) 0.0911(9) Uani 1 1 d . . . . .
N5 N 0.3116(2) 0.52533(16) 0.46309(13) 0.0642(8) Uani 1 1 d . . . . .
N4 N 0.4228(2) 0.59137(15) 0.52101(13) 0.0631(7) Uani 1 1 d . . . . .
C18 C 0.3815(2) 0.48344(16) 0.56175(15) 0.0520(7) Uani 1 1 d . . . . .
C17 C 0.3701(2) 0.53228(17) 0.51447(15) 0.0553(8) Uani 1 1 d . . . . .
C14 C 0.4428(2) 0.49503(16) 0.61757(15) 0.0519(7) Uani 1 1 d . . . . .
N1 N 0.2445(3) 0.08091(18) 0.80937(16) 0.0805(10) Uani 1 1 d . . . . .
H1 H 0.210203 0.066872 0.777380 0.097 Uiso 1 1 calc R U . . .
C15 C 0.4955(2) 0.55641(16) 0.62054(16) 0.0536(8) Uani 1 1 d . . . . .
N2 N 0.1625(3) 0.17835(19) 0.79014(18) 0.0867(11) Uani 1 1 d . . . . .
H2 H 0.132440 0.158066 0.759507 0.104 Uiso 1 1 calc R U . . .
C11 C 0.3242(3) 0.39044(19) 0.81675(16) 0.0655(9) Uani 1 1 d . . . . .
H11 H 0.333941 0.427014 0.843230 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2286(3) 0.2942(2) 0.79055(18) 0.0691(10) Uani 1 1 d . . . . .
C21 C 0.2620(3) 0.4687(2) 0.45614(17) 0.0663(9) Uani 1 1 d . . . . .
C16 C 0.4814(3) 0.60132(18) 0.57193(16) 0.0620(9) Uani 1 1 d . . . . .
H16 H 0.515309 0.641856 0.574714 0.074 Uiso 1 1 calc R U . . .
C20 C 0.2697(3) 0.4165(2) 0.49994(18) 0.0680(10) Uani 1 1 d . . . . .
H20 H 0.234719 0.376883 0.493293 0.082 Uiso 1 1 calc R U . . .
C22 C 0.5678(3) 0.57603(17) 0.67158(16) 0.0593(8) Uani 1 1 d . . . . .
C10 C 0.2454(3) 0.3487(2) 0.82892(19) 0.0719(10) Uani 1 1 d . . . . .
H10 H 0.203418 0.357039 0.862912 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3713(3) 0.32924(18) 0.73227(18) 0.0685(10) Uani 1 1 d . . . . .
H12 H 0.414124 0.322451 0.698399 0.082 Uiso 1 1 calc R U . . .
C19 C 0.3284(3) 0.42408(18) 0.55200(17) 0.0621(9) Uani 1 1 d . . . . .
H19 H 0.333438 0.389649 0.581380 0.075 Uiso 1 1 calc R U . . .
C7 C 0.2299(3) 0.1455(2) 0.8266(2) 0.0748(11) Uani 1 1 d . . . . .
C13 C 0.2947(3) 0.2845(2) 0.74115(19) 0.0761(11) Uani 1 1 d . . . . .
H13 H 0.287234 0.247961 0.714329 0.091 Uiso 1 1 calc R U . . .
C4 C 0.3089(3) 0.0351(2) 0.8378(2) 0.0778(12) Uani 1 1 d . . . . .
C23 C 0.4166(4) 0.6444(2) 0.47170(19) 0.0822(12) Uani 1 1 d . . . . .
H23A H 0.481094 0.666707 0.468607 0.099 Uiso 1 1 calc R U . . .
H23B H 0.401466 0.624130 0.431073 0.099 Uiso 1 1 calc R U . . .
C8 C 0.1414(3) 0.2468(2) 0.8027(3) 0.0934(14) Uani 1 1 d . . . . .
H8A H 0.121646 0.251132 0.846492 0.112 Uiso 1 1 calc R U . . .
H8B H 0.084654 0.260477 0.776597 0.112 Uiso 1 1 calc R U . . .
C25 C 0.1949(3) 0.4612(2) 0.3991(2) 0.0876(13) Uani 1 1 d . . . . .
H25A H 0.158790 0.502123 0.392041 0.131 Uiso 1 1 calc R U . . .
H25B H 0.148129 0.425537 0.405994 0.131 Uiso 1 1 calc R U . . .
H25C H 0.235016 0.451308 0.362796 0.131 Uiso 1 1 calc R U . . .
C3 C 0.3584(4) 0.0458(2) 0.8947(2) 0.0887(13) Uani 1 1 d . . . . .
H3 H 0.350633 0.086342 0.915511 0.106 Uiso 1 1 calc R U . . .
C2 C 0.4182(4) -0.0022(3) 0.9205(3) 0.1024(15) Uani 1 1 d . . . . .
H2A H 0.450622 0.006370 0.958799 0.123 Uiso 1 1 calc R U . . .
C1 C 0.4319(4) -0.0622(3) 0.8922(3) 0.1036(16) Uani 1 1 d . . . . .
C5 C 0.3226(4) -0.0258(3) 0.8093(3) 0.1094(17) Uani 1 1 d . . . . .
H5 H 0.290542 -0.034308 0.770867 0.131 Uiso 1 1 calc R U . . .
C6 C 0.3830(5) -0.0753(3) 0.8361(3) 0.122(2) Uani 1 1 d . . . . .
H6 H 0.390042 -0.116539 0.816342 0.147 Uiso 1 1 calc R U . . .
C24 C 0.3408(6) 0.6925(3) 0.4863(3) 0.157(3) Uani 1 1 d . . . . .
H24A H 0.278379 0.669919 0.493988 0.235 Uiso 1 1 calc R U . . .
H24B H 0.332473 0.722655 0.451359 0.235 Uiso 1 1 calc R U . . .
H24C H 0.360494 0.717105 0.523311 0.235 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 O3 2.119(2) 2_656 ?
Co1 O3 2.119(2) . ?
Co1 O2 2.041(2) . ?
Co1 O2 2.041(2) 2_656 ?
Co1 N3 2.141(3) . ?
Co1 N3 2.141(3) 2_656 ?
Cl1 C1 1.749(6) . ?
O3 C22 1.277(4) . ?
O2 C14 1.264(4) . ?
N3 C11 1.328(5) . ?
N3 C12 1.331(4) . ?
O4 C22 1.242(4) . ?
O1 C7 1.229(5) . ?
N5 C17 1.339(4) . ?
N5 C21 1.319(5) . ?
N4 C17 1.381(4) . ?
N4 C16 1.339(4) . ?
N4 C23 1.490(4) . ?
C18 C17 1.406(5) . ?
C18 C14 1.447(4) . ?
C18 C19 1.397(5) . ?
C14 C15 1.416(4) . ?
N1 H1 0.8600 . ?
N1 C7 1.359(5) . ?
N1 C4 1.389(6) . ?
C15 C16 1.377(5) . ?
C15 C22 1.492(5) . ?
N2 H2 0.8600 . ?
N2 C7 1.348(6) . ?
N2 C8 1.424(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.367(5) . ?
C9 C10 1.376(5) . ?
C9 C13 1.386(6) . ?
C9 C8 1.523(6) . ?
C21 C20 1.399(5) . ?
C21 C25 1.501(5) . ?
C16 H16 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.353(5) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.371(5) . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C4 C3 1.383(6) . ?
C4 C5 1.373(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.430(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.359(7) . ?
C2 H2A 0.9300 . ?
C2 C1 1.355(8) . ?
C1 C6 1.374(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(8) . ?
C6 H6 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
O3 Co1 O3 84.37(14) 2_656 . ?
O3 Co1 N3 167.85(9) 2_656 2_656 ?
O3 Co1 N3 92.42(10) . 2_656 ?
O3 Co1 N3 92.42(10) 2_656 . ?
O3 Co1 N3 167.85(9) . . ?
O2 Co1 O3 99.62(9) . 2_656 ?
O2 Co1 O3 84.75(9) . . ?
O2 Co1 O3 99.62(10) 2_656 . ?
O2 Co1 O3 84.75(9) 2_656 2_656 ?
O2 Co1 O2 174.16(13) . 2_656 ?
O2 Co1 N3 91.73(10) 2_656 . ?
O2 Co1 N3 84.25(10) 2_656 2_656 ?
O2 Co1 N3 84.24(10) . . ?
O2 Co1 N3 91.73(10) . 2_656 ?
N3 Co1 N3 93.02(15) 2_656 . ?
C22 O3 Co1 127.5(2) . . ?
C14 O2 Co1 129.1(2) . . ?
C11 N3 Co1 120.4(2) . . ?
C11 N3 C12 116.4(3) . . ?
C12 N3 Co1 122.9(2) . . ?
C21 N5 C17 117.8(3) . . ?
C17 N4 C23 121.0(3) . . ?
C16 N4 C17 119.9(3) . . ?
C16 N4 C23 119.0(3) . . ?
C17 C18 C14 121.7(3) . . ?
C19 C18 C17 115.8(3) . . ?
C19 C18 C14 122.5(3) . . ?
N5 C17 N4 117.5(3) . . ?
N5 C17 C18 124.3(3) . . ?
N4 C17 C18 118.2(3) . . ?
O2 C14 C18 118.2(3) . . ?
O2 C14 C15 125.1(3) . . ?
C15 C14 C18 116.8(3) . . ?
C7 N1 H1 116.5 . . ?
C7 N1 C4 127.0(4) . . ?
C4 N1 H1 116.5 . . ?
C14 C15 C22 125.2(3) . . ?
C16 C15 C14 118.0(3) . . ?
C16 C15 C22 116.8(3) . . ?
C7 N2 H2 120.2 . . ?
C7 N2 C8 119.6(4) . . ?
C8 N2 H2 120.2 . . ?
N3 C11 H11 118.1 . . ?
N3 C11 C10 123.9(3) . . ?
C10 C11 H11 118.1 . . ?
C10 C9 C13 117.1(4) . . ?
C10 C9 C8 120.9(4) . . ?
C13 C9 C8 121.9(4) . . ?
N5 C21 C20 122.3(3) . . ?
N5 C21 C25 117.9(4) . . ?
C20 C21 C25 119.8(4) . . ?
N4 C16 C15 125.3(3) . . ?
N4 C16 H16 117.3 . . ?
C15 C16 H16 117.3 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
O3 C22 C15 119.4(3) . . ?
O4 C22 O3 122.2(3) . . ?
O4 C22 C15 118.3(3) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N3 C12 H12 118.2 . . ?
N3 C12 C13 123.7(4) . . ?
C13 C12 H12 118.2 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
O1 C7 N1 124.5(4) . . ?
O1 C7 N2 121.6(4) . . ?
N2 C7 N1 114.0(4) . . ?
C9 C13 H13 120.4 . . ?
C12 C13 C9 119.3(4) . . ?
C12 C13 H13 120.4 . . ?
C3 C4 N1 124.1(4) . . ?
C5 C4 N1 118.7(4) . . ?
C5 C4 C3 117.1(5) . . ?
N4 C23 H23A 109.4 . . ?
N4 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 N4 111.3(4) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
N2 C8 C9 114.6(4) . . ?
N2 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
C3 C2 H2A 119.0 . . ?
C1 C2 C3 122.0(5) . . ?
C1 C2 H2A 119.0 . . ?
C2 C1 Cl1 121.1(5) . . ?
C2 C1 C6 119.1(6) . . ?
C6 C1 Cl1 119.7(5) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.1(5) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 118.9(6) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
Co1 O3 C22 O4 152.8(3) . . . . ?
Co1 O3 C22 C15 -29.1(5) . . . . ?
Co1 O2 C14 C18 -167.5(2) . . . . ?
Co1 O2 C14 C15 12.3(5) . . . . ?
Co1 N3 C11 C10 174.4(3) . . . . ?
Co1 N3 C12 C13 -174.7(3) . . . . ?
Cl1 C1 C6 C5 178.3(5) . . . . ?
O2 C14 C15 C16 -177.0(3) . . . . ?
O2 C14 C15 C22 4.6(6) . . . . ?
N3 C11 C10 C9 -0.2(6) . . . . ?
N3 C12 C13 C9 1.3(6) . . . . ?
N5 C21 C20 C19 1.2(6) . . . . ?
C18 C14 C15 C16 2.8(5) . . . . ?
C18 C14 C15 C22 -175.6(3) . . . . ?
C17 N5 C21 C20 -0.7(5) . . . . ?
C17 N5 C21 C25 179.0(3) . . . . ?
C17 N4 C16 C15 0.4(6) . . . . ?
C17 N4 C23 C24 93.8(5) . . . . ?
C17 C18 C14 O2 176.1(3) . . . . ?
C17 C18 C14 C15 -3.7(5) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C14 C18 C17 N5 -177.4(3) . . . . ?
C14 C18 C17 N4 2.8(5) . . . . ?
C14 C18 C19 C20 177.9(3) . . . . ?
C14 C15 C16 N4 -1.2(5) . . . . ?
C14 C15 C22 O3 4.6(5) . . . . ?
C14 C15 C22 O4 -177.2(3) . . . . ?
N1 C4 C3 C2 178.1(4) . . . . ?
N1 C4 C5 C6 -177.5(5) . . . . ?
C11 N3 C12 C13 -0.8(6) . . . . ?
C21 N5 C17 N4 179.2(3) . . . . ?
C21 N5 C17 C18 -0.6(5) . . . . ?
C21 C20 C19 C18 -0.4(6) . . . . ?
C16 N4 C17 N5 179.1(3) . . . . ?
C16 N4 C17 C18 -1.1(5) . . . . ?
C16 N4 C23 C24 -87.0(6) . . . . ?
C16 C15 C22 O3 -173.8(3) . . . . ?
C16 C15 C22 O4 4.5(5) . . . . ?
C22 C15 C16 N4 177.3(3) . . . . ?
C10 C9 C13 C12 -1.1(6) . . . . ?
C10 C9 C8 N2 -143.5(4) . . . . ?
C12 N3 C11 C10 0.3(5) . . . . ?
C19 C18 C17 N5 1.2(5) . . . . ?
C19 C18 C17 N4 -178.5(3) . . . . ?
C19 C18 C14 O2 -2.4(5) . . . . ?
C19 C18 C14 C15 177.8(3) . . . . ?
C7 N1 C4 C3 9.8(7) . . . . ?
C7 N1 C4 C5 -172.4(4) . . . . ?
C7 N2 C8 C9 67.0(6) . . . . ?
C13 C9 C10 C11 0.6(6) . . . . ?
C13 C9 C8 N2 36.1(6) . . . . ?
C4 N1 C7 O1 -1.2(7) . . . . ?
C4 N1 C7 N2 179.9(4) . . . . ?
C4 C3 C2 C1 -0.1(8) . . . . ?
C4 C5 C6 C1 -1.3(9) . . . . ?
C23 N4 C17 N5 -1.7(5) . . . . ?
C23 N4 C17 C18 178.1(3) . . . . ?
C23 N4 C16 C15 -178.9(4) . . . . ?
C8 N2 C7 O1 2.0(6) . . . . ?
C8 N2 C7 N1 -179.0(4) . . . . ?
C8 C9 C10 C11 -179.8(4) . . . . ?
C8 C9 C13 C12 179.4(4) . . . . ?
C25 C21 C20 C19 -178.5(4) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C3 C2 C1 Cl1 -177.6(4) . . . . ?
C3 C2 C1 C6 -0.8(8) . . . . ?
C2 C1 C6 C5 1.5(9) . . . . ?
C5 C4 C3 C2 0.4(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 260 electrons were 
found in a volume of 1212Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.077[C3H7NO], 0.154[H2O] per Asymmetric Unit 
which account for 240 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.717 0.250 -0.467 606.2 130.3 '2 DMF,4 H2O'
2 -0.430 0.750 0.320 606.2 130.3 '2 DMF,4 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2265812'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2023-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H46 Cl2 Co N10 O8, 2(C3 H7 N O)'
_chemical_formula_sum            'C56 H60 Cl2 Co N12 O10'
_chemical_formula_weight         1190.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   19.691(4)
_cell_length_b                   19.736(4)
_cell_length_c                   18.462(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.852(6)
_cell_angle_gamma                90
_cell_volume                     6829(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    296.00
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1370 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8958.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6677
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            96770
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.678
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4589
_reflns_number_total             6011
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1065P)²+13.8901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C13(H13), C10(H10), C16(H16), C19(H19), C11(H11), C12(H12),
 C3(H3), C20(H20), C2(H2A), C5(H5), C6(H6), C26(H26)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.0475(2) Uani 1 2 d S . P . .
Cl1 Cl 1.00938(10) 0.26914(10) 0.35741(11) 0.1262(7) Uani 1 1 d . . . . .
O2 O 0.56467(13) 0.41612(12) 0.52877(14) 0.0533(6) Uani 1 1 d . . . . .
O3 O 0.42581(13) 0.43806(12) 0.42843(14) 0.0532(6) Uani 1 1 d . . . . .
O1 O 0.77054(16) 0.52151(16) 0.29759(18) 0.0759(8) Uani 1 1 d . . . . .
N4 N 0.53718(18) 0.22076(16) 0.44921(19) 0.0608(8) Uani 1 1 d . . . . .
O4 O 0.37813(17) 0.35157(15) 0.3558(2) 0.0942(12) Uani 1 1 d . . . . .
N3 N 0.54455(16) 0.52271(15) 0.40598(17) 0.0536(7) Uani 1 1 d . . . . .
N1 N 0.74793(17) 0.42886(16) 0.21940(19) 0.0605(8) Uani 1 1 d . . . . .
H1 H 0.716728 0.410182 0.181491 0.073 Uiso 1 1 calc R U . . .
N5 N 0.65157(19) 0.19141(18) 0.5231(2) 0.0658(9) Uani 1 1 d . . . . .
C9 C 0.60383(17) 0.55326(17) 0.28936(19) 0.0485(8) Uani 1 1 d . . . . .
N2 N 0.66782(16) 0.51576(17) 0.19970(17) 0.0549(7) Uani 1 1 d . . . . .
H2 H 0.646648 0.498027 0.156061 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5917(2) 0.48760(19) 0.3073(2) 0.0545(9) Uani 1 1 d . . . . .
H13 H 0.603330 0.451957 0.280324 0.065 Uiso 1 1 calc R U . . .
C15 C 0.48979(19) 0.33330(17) 0.4472(2) 0.0506(8) Uani 1 1 d . . . . .
C22 C 0.42672(19) 0.37696(19) 0.4085(2) 0.0550(9) Uani 1 1 d . . . . .
C18 C 0.60979(19) 0.30630(19) 0.5282(2) 0.0526(8) Uani 1 1 d . . . . .
C14 C 0.55343(18) 0.35646(17) 0.50233(19) 0.0481(8) Uani 1 1 d . . . . .
C10 C 0.5848(2) 0.60335(19) 0.3318(2) 0.0616(10) Uani 1 1 d . . . . .
H10 H 0.591175 0.648737 0.321986 0.074 Uiso 1 1 calc R U . . .
C17 C 0.6014(2) 0.23997(19) 0.5021(2) 0.0551(9) Uani 1 1 d . . . . .
C16 C 0.4853(2) 0.26654(19) 0.4245(2) 0.0594(9) Uani 1 1 d . . . . .
H16 H 0.443016 0.252300 0.389183 0.071 Uiso 1 1 calc R U . . .
C4 C 0.8117(2) 0.3929(2) 0.2526(2) 0.0587(9) Uani 1 1 d . . . . .
C8 C 0.6354(2) 0.57149(18) 0.2268(2) 0.0540(8) Uani 1 1 d . . . . .
H8A H 0.597910 0.590250 0.184375 0.065 Uiso 1 1 calc R U . . .
H8B H 0.670944 0.606553 0.245506 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6763(2) 0.3229(2) 0.5798(2) 0.0617(9) Uani 1 1 d . . . . .
H19 H 0.685031 0.366511 0.599620 0.074 Uiso 1 1 calc R U . . .
C11 C 0.5564(2) 0.58586(19) 0.3884(2) 0.0608(9) Uani 1 1 d . . . . .
H11 H 0.544641 0.620668 0.416308 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5625(2) 0.47407(19) 0.3644(2) 0.0560(9) Uani 1 1 d . . . . .
H12 H 0.554904 0.429104 0.374793 0.067 Uiso 1 1 calc R U . . .
C7 C 0.7313(2) 0.49124(19) 0.2424(2) 0.0548(9) Uani 1 1 d . . . . .
C23 C 0.5255(3) 0.1500(2) 0.4202(3) 0.0789(13) Uani 1 1 d . . . . .
H23A H 0.491483 0.150131 0.369529 0.095 Uiso 1 1 calc R U . . .
H23B H 0.570125 0.131782 0.416644 0.095 Uiso 1 1 calc R U . . .
C3 C 0.8766(2) 0.4246(2) 0.2853(3) 0.0713(11) Uani 1 1 d . . . . .
H3 H 0.879365 0.471619 0.285730 0.086 Uiso 1 1 calc R U . . .
C21 C 0.7137(2) 0.2086(2) 0.5716(3) 0.0701(11) Uani 1 1 d . . . . .
N6 N 0.8035(3) 0.4835(3) 0.0454(3) 0.1107(16) Uani 1 1 d . . . . .
C20 C 0.7282(2) 0.2743(3) 0.6007(3) 0.0740(12) Uani 1 1 d . . . . .
H20 H 0.772911 0.284811 0.633970 0.089 Uiso 1 1 calc R U . . .
C2 C 0.9374(3) 0.3864(3) 0.3174(3) 0.0828(13) Uani 1 1 d . . . . .
H2A H 0.980747 0.407771 0.340505 0.099 Uiso 1 1 calc R U . . .
C5 C 0.8090(3) 0.3230(2) 0.2498(3) 0.0760(12) Uani 1 1 d . . . . .
H5 H 0.765826 0.301406 0.226842 0.091 Uiso 1 1 calc R U . . .
C1 C 0.9333(3) 0.3171(3) 0.3151(3) 0.0829(14) Uani 1 1 d . . . . .
C6 C 0.8696(3) 0.2849(2) 0.2807(3) 0.0853(14) Uani 1 1 d . . . . .
H6 H 0.867447 0.237892 0.278287 0.102 Uiso 1 1 calc R U . . .
C25 C 0.7687(3) 0.1535(3) 0.5955(3) 0.0953(17) Uani 1 1 d . . . . .
H25A H 0.762310 0.129642 0.638296 0.143 Uiso 1 1 calc R U . . .
H25B H 0.815496 0.173204 0.609576 0.143 Uiso 1 1 calc R U . . .
H25C H 0.763354 0.122578 0.554066 0.143 Uiso 1 1 calc R U . . .
C24 C 0.4987(4) 0.1059(3) 0.4699(5) 0.127(2) Uani 1 1 d . . . . .
H24A H 0.531855 0.106110 0.520326 0.191 Uiso 1 1 calc R U . . .
H24B H 0.493484 0.060479 0.450217 0.191 Uiso 1 1 calc R U . . .
H24C H 0.453240 0.122282 0.471353 0.191 Uiso 1 1 calc R U . . .
C28 C 0.7289(4) 0.4810(5) 0.0177(6) 0.157(3) Uani 1 1 d . . . . .
H28A H 0.709225 0.516384 0.040809 0.235 Uiso 1 1 calc R U . . .
H28B H 0.712684 0.437841 0.029766 0.235 Uiso 1 1 calc R U . . .
H28C H 0.713732 0.487084 -0.036511 0.235 Uiso 1 1 calc R U . . .
C27 C 0.8366(8) 0.4658(13) -0.0070(14) 0.382(15) Uani 1 1 d . . . . .
H27A H 0.844425 0.505615 -0.033297 0.573 Uiso 1 1 calc R U . . .
H27B H 0.807034 0.434603 -0.042952 0.573 Uiso 1 1 calc R U . . .
H27C H 0.881591 0.444790 0.018336 0.573 Uiso 1 1 calc R U . . .
O5 O 0.9113(5) 0.5045(5) 0.1254(4) 0.237(5) Uani 1 1 d . . . . .
C26 C 0.8382(7) 0.5140(8) 0.1054(5) 0.266(9) Uani 1 1 d . . . . .
H26 H 0.816530 0.540574 0.133621 0.319 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 O2 2.057(2) . ?
Co1 O2 2.056(2) 5_666 ?
Co1 O3 2.047(2) 5_666 ?
Co1 O3 2.047(2) . ?
Co1 N3 2.217(3) . ?
Co1 N3 2.217(3) 5_666 ?
Cl1 C1 1.741(5) . ?
O2 C14 1.268(4) . ?
O3 C22 1.263(4) . ?
O1 C7 1.229(5) . ?
N4 C17 1.392(5) . ?
N4 C16 1.335(5) . ?
N4 C23 1.488(5) . ?
O4 C22 1.241(5) . ?
N3 C11 1.327(5) . ?
N3 C12 1.343(5) . ?
N1 H1 0.8600 . ?
N1 C4 1.408(5) . ?
N1 C7 1.374(5) . ?
N5 C17 1.346(5) . ?
N5 C21 1.319(6) . ?
C9 C13 1.376(5) . ?
C9 C10 1.383(5) . ?
C9 C8 1.512(5) . ?
N2 H2 0.8600 . ?
N2 C8 1.437(5) . ?
N2 C7 1.346(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.372(5) . ?
C15 C22 1.501(5) . ?
C15 C14 1.426(5) . ?
C15 C16 1.377(5) . ?
C18 C14 1.454(5) . ?
C18 C17 1.387(5) . ?
C18 C19 1.401(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(5) . ?
C16 H16 0.9300 . ?
C4 C3 1.385(6) . ?
C4 C5 1.380(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C20 1.369(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.474(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.384(6) . ?
C21 C20 1.398(7) . ?
C21 C25 1.502(6) . ?
N6 C28 1.401(8) . ?
N6 C27 1.368(17) . ?
N6 C26 1.261(12) . ?
C20 H20 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C1 1.371(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(7) . ?
C1 C6 1.376(8) . ?
C6 H6 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O5 C26 1.384(17) . ?
C26 H26 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
O2 Co1 O2 180.0 5_666 . ?
O2 Co1 N3 89.84(10) 5_666 . ?
O2 Co1 N3 90.15(10) . . ?
O2 Co1 N3 90.16(10) 5_666 5_666 ?
O2 Co1 N3 89.84(10) . 5_666 ?
O3 Co1 O2 87.07(9) 5_666 5_666 ?
O3 Co1 O2 92.93(9) . 5_666 ?
O3 Co1 O2 92.93(9) 5_666 . ?
O3 Co1 O2 87.07(9) . . ?
O3 Co1 O3 180.0 . 5_666 ?
O3 Co1 N3 89.47(11) . . ?
O3 Co1 N3 90.53(11) 5_666 . ?
O3 Co1 N3 90.53(11) . 5_666 ?
O3 Co1 N3 89.47(11) 5_666 5_666 ?
N3 Co1 N3 180.00(7) 5_666 . ?
C14 O2 Co1 128.8(2) . . ?
C22 O3 Co1 133.4(2) . . ?
C17 N4 C23 121.0(3) . . ?
C16 N4 C17 119.4(3) . . ?
C16 N4 C23 119.7(4) . . ?
C11 N3 Co1 121.6(2) . . ?
C11 N3 C12 115.7(3) . . ?
C12 N3 Co1 122.7(2) . . ?
C4 N1 H1 117.2 . . ?
C7 N1 H1 117.2 . . ?
C7 N1 C4 125.7(3) . . ?
C21 N5 C17 117.3(4) . . ?
C13 C9 C10 116.1(3) . . ?
C13 C9 C8 123.4(3) . . ?
C10 C9 C8 120.6(3) . . ?
C8 N2 H2 119.9 . . ?
C7 N2 H2 119.9 . . ?
C7 N2 C8 120.2(3) . . ?
C9 C13 H13 119.6 . . ?
C12 C13 C9 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C15 C22 125.0(3) . . ?
C16 C15 C22 116.0(3) . . ?
C16 C15 C14 119.0(3) . . ?
O3 C22 C15 119.5(3) . . ?
O4 C22 O3 122.5(3) . . ?
O4 C22 C15 117.9(3) . . ?
C17 C18 C14 122.0(3) . . ?
C17 C18 C19 116.4(3) . . ?
C19 C18 C14 121.6(3) . . ?
O2 C14 C15 125.7(3) . . ?
O2 C14 C18 118.7(3) . . ?
C15 C14 C18 115.6(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
N5 C17 N4 115.9(3) . . ?
N5 C17 C18 125.0(4) . . ?
C18 C17 N4 119.1(3) . . ?
N4 C16 C15 124.9(4) . . ?
N4 C16 H16 117.5 . . ?
C15 C16 H16 117.5 . . ?
C3 C4 N1 122.8(4) . . ?
C5 C4 N1 118.0(4) . . ?
C5 C4 C3 119.1(4) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
N2 C8 C9 114.5(3) . . ?
N2 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(4) . . ?
C20 C19 H19 120.4 . . ?
N3 C11 C10 124.5(3) . . ?
N3 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
N3 C12 C13 123.1(3) . . ?
N3 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
O1 C7 N1 122.8(4) . . ?
O1 C7 N2 123.1(4) . . ?
N2 C7 N1 114.1(3) . . ?
N4 C23 H23A 109.2 . . ?
N4 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 N4 112.1(4) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
N5 C21 C20 122.5(4) . . ?
N5 C21 C25 116.6(5) . . ?
C20 C21 C25 120.9(5) . . ?
C27 N6 C28 113.9(10) . . ?
C26 N6 C28 124.2(10) . . ?
C26 N6 C27 119.8(11) . . ?
C19 C20 C21 119.7(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 C3 119.7(5) . . ?
C1 C2 H2A 120.2 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C2 C1 Cl1 119.7(5) . . ?
C2 C1 C6 120.7(4) . . ?
C6 C1 Cl1 119.6(4) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 C5 119.4(5) . . ?
C1 C6 H6 120.3 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C26 O5 114.1(15) . . ?
N6 C26 H26 122.9 . . ?
O5 C26 H26 122.9 . . ?

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
Co1 O2 C14 C15 -3.0(5) . . . . ?
Co1 O2 C14 C18 175.8(2) . . . . ?
Co1 O3 C22 O4 -170.0(3) . . . . ?
Co1 O3 C22 C15 7.6(5) . . . . ?
Co1 N3 C11 C10 179.0(3) . . . . ?
Co1 N3 C12 C13 -178.5(3) . . . . ?
Cl1 C1 C6 C5 177.6(4) . . . . ?
N1 C4 C3 C2 179.6(4) . . . . ?
N1 C4 C5 C6 179.5(4) . . . . ?
N5 C21 C20 C19 1.3(7) . . . . ?
C9 C13 C12 N3 -0.2(6) . . . . ?
C9 C10 C11 N3 -0.8(7) . . . . ?
C13 C9 C10 C11 0.7(6) . . . . ?
C13 C9 C8 N2 -14.5(5) . . . . ?
C22 C15 C14 O2 3.2(6) . . . . ?
C22 C15 C14 C18 -175.6(3) . . . . ?
C22 C15 C16 N4 176.4(4) . . . . ?
C18 C19 C20 C21 -1.4(6) . . . . ?
C14 C15 C22 O3 -5.3(6) . . . . ?
C14 C15 C22 O4 172.4(4) . . . . ?
C14 C15 C16 N4 -1.2(6) . . . . ?
C14 C18 C17 N4 0.3(5) . . . . ?
C14 C18 C17 N5 179.2(3) . . . . ?
C14 C18 C19 C20 -178.1(4) . . . . ?
C10 C9 C13 C12 -0.3(5) . . . . ?
C10 C9 C8 N2 166.1(3) . . . . ?
C17 N4 C16 C15 0.1(6) . . . . ?
C17 N4 C23 C24 86.6(6) . . . . ?
C17 N5 C21 C20 -0.3(6) . . . . ?
C17 N5 C21 C25 178.9(4) . . . . ?
C17 C18 C14 O2 179.8(3) . . . . ?
C17 C18 C14 C15 -1.3(5) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C16 N4 C17 N5 -178.6(3) . . . . ?
C16 N4 C17 C18 0.4(5) . . . . ?
C16 N4 C23 C24 -93.1(5) . . . . ?
C16 C15 C22 O3 177.3(3) . . . . ?
C16 C15 C22 O4 -5.0(6) . . . . ?
C16 C15 C14 O2 -179.5(3) . . . . ?
C16 C15 C14 C18 1.7(5) . . . . ?
C4 N1 C7 O1 -2.8(6) . . . . ?
C4 N1 C7 N2 178.0(3) . . . . ?
C4 C3 C2 C1 1.5(7) . . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
C8 C9 C13 C12 -179.7(4) . . . . ?
C8 C9 C10 C11 -179.9(4) . . . . ?
C8 N2 C7 O1 -14.3(6) . . . . ?
C8 N2 C7 N1 164.9(3) . . . . ?
C19 C18 C14 O2 -1.7(5) . . . . ?
C19 C18 C14 C15 177.2(3) . . . . ?
C19 C18 C17 N4 -178.3(3) . . . . ?
C19 C18 C17 N5 0.6(6) . . . . ?
C11 N3 C12 C13 0.3(6) . . . . ?
C12 N3 C11 C10 0.2(6) . . . . ?
C7 N1 C4 C3 -31.8(6) . . . . ?
C7 N1 C4 C5 150.3(4) . . . . ?
C7 N2 C8 C9 -74.0(4) . . . . ?
C23 N4 C17 N5 1.7(5) . . . . ?
C23 N4 C17 C18 -179.3(4) . . . . ?
C23 N4 C16 C15 179.8(4) . . . . ?
C3 C4 C5 C6 1.5(7) . . . . ?
C3 C2 C1 Cl1 -178.6(4) . . . . ?
C3 C2 C1 C6 0.5(8) . . . . ?
C21 N5 C17 N4 178.2(3) . . . . ?
C21 N5 C17 C18 -0.7(6) . . . . ?
C2 C1 C6 C5 -1.5(8) . . . . ?
C5 C4 C3 C2 -2.5(7) . . . . ?
C25 C21 C20 C19 -177.8(4) . . . . ?
C28 N6 C26 O5 174.4(8) . . . . ?
C27 N6 C26 O5 -23.0(19) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 444 electrons were 
found in a volume of 1586Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.125[C3H7NO], 0.25[H2O] per Asymmetric Unit 
which account for 480 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.154 0.250 0.596 792.7 221.8 '4 DMF,8 H2O'
2 -0.570 0.750 0.820 792.7 221.8 '4 DMF,8 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
