# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_mo_PG170823_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2292772'
loop_
_audit_author_name
_audit_author_address
'Abhishek Pramanik'
;Department of Chemistry University of Calcutta
India
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H44 Cl Co2 N5 O7'
_chemical_formula_weight         752.02

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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   18.357(10)
_cell_length_b                   11.122(5)
_cell_length_c                   16.532(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3375(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    9023
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.74

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   0.534
_exptl_transmission_factor_max   0.745
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.277
_exptl_absorpt_coefficient_mu    1.115
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(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            44280
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         29.616
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.908
_reflns_number_total             7996
_reflns_number_gt                6409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.633
_reflns_Friedel_fraction_max     0.674
_reflns_Friedel_fraction_full    0.811

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0727P)²+2.6408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2190 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.149(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7996
_refine_ls_number_parameters     426
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
Co2 Co 0.56487(4) 0.56354(6) 0.44713(5) 0.03279(17) Uani 1 1 d D . . . .
Co1 Co 0.60972(4) 0.33288(7) 0.54361(5) 0.03541(19) Uani 1 1 d . . . . .
Cl1 Cl 0.49787(9) 0.27287(19) 0.59073(12) 0.0540(4) Uani 1 1 d . . . . .
O1 O 0.5875(2) 0.3867(3) 0.4275(2) 0.0328(8) Uani 1 1 d . . . . .
N2 N 0.6700(3) 0.3288(4) 0.6495(3) 0.0379(11) Uani 1 1 d . . . . .
O2 O 0.6065(2) 0.5157(4) 0.5557(3) 0.0371(9) Uani 1 1 d . . . . .
O4 O 0.6787(2) 0.6050(4) 0.4128(3) 0.0462(11) Uani 1 1 d D . . . .
H4 H 0.6976(14) 0.6776(15) 0.416(5) 0.069 Uiso 1 1 d D U . . .
O3 O 0.4596(2) 0.5219(4) 0.5012(3) 0.0450(10) Uani 1 1 d . . . . .
H3A H 0.425410 0.532250 0.465359 0.067 Uiso 1 1 d R U . . .
H3B H 0.457732 0.445616 0.512732 0.067 Uiso 1 1 d R U . . .
N3 N 0.5511(3) 0.7402(4) 0.4783(3) 0.0374(11) Uani 1 1 d . . . . .
O6 O 0.8209(3) 0.9534(5) 0.4326(4) 0.0635(16) Uani 1 1 d . . . . .
N4 N 0.5237(3) 0.5800(4) 0.3338(3) 0.0341(10) Uani 1 1 d . . . . .
N1 N 0.6544(3) 0.1801(5) 0.4964(3) 0.0399(11) Uani 1 1 d . . . . .
C10 C 0.5342(3) 0.5021(5) 0.2779(4) 0.0362(12) Uani 1 1 d . . . . .
H10 H 0.514184 0.520772 0.226401 0.043 Uiso 1 1 calc R U . . .
N5 N 0.7924(3) 0.8525(5) 0.4290(4) 0.0476(13) Uani 1 1 d . . . . .
C1 C 0.5982(3) 0.3346(5) 0.3569(3) 0.0295(11) Uani 1 1 d . . . . .
C3 C 0.5846(4) 0.3299(6) 0.2105(4) 0.0424(14) Uani 1 1 d . . . . .
H3 H 0.566366 0.365727 0.162411 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5733(3) 0.3884(5) 0.2837(4) 0.0347(11) Uani 1 1 d . . . . .
C6 C 0.6328(3) 0.2211(5) 0.3522(4) 0.0354(11) Uani 1 1 d . . . . .
C9 C 0.6581(3) 0.1537(6) 0.4213(4) 0.0401(13) Uani 1 1 d . . . . .
H9 H 0.680804 0.079123 0.409219 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6763(4) 0.4170(6) 0.6981(4) 0.0411(13) Uani 1 1 d . . . . .
H16 H 0.701595 0.400077 0.746913 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6108(4) 0.7797(6) 0.6868(4) 0.0432(14) Uani 1 1 d . . . . .
H20 H 0.596712 0.861899 0.685742 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6402(3) 0.7335(6) 0.7580(4) 0.0428(14) Uani 1 1 d . . . . .
C18 C 0.6597(3) 0.6137(6) 0.7574(4) 0.0437(14) Uani 1 1 d . . . . .
H18 H 0.680136 0.579760 0.804955 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5688(3) 0.7771(5) 0.5485(4) 0.0396(12) Uani 1 1 d . . . . .
H25 H 0.559972 0.860033 0.558317 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4800(3) 0.6861(5) 0.3124(4) 0.0394(13) Uani 1 1 d . . . . .
H30A H 0.432106 0.680400 0.339549 0.047 Uiso 1 1 calc R U . . .
H30B H 0.471340 0.685784 0.253274 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6504(3) 0.5404(6) 0.6895(4) 0.0395(13) Uani 1 1 d . . . . .
C28 C 0.4694(5) 0.9052(6) 0.2967(5) 0.0544(18) Uani 1 1 d . . . . .
H28A H 0.470178 0.895573 0.237802 0.082 Uiso 1 1 calc R U . . .
H28B H 0.489128 0.984325 0.311034 0.082 Uiso 1 1 calc R U . . .
H28C H 0.419186 0.898781 0.316289 0.082 Uiso 1 1 calc R U . . .
C4 C 0.6219(4) 0.2200(6) 0.2048(4) 0.0492(16) Uani 1 1 d . . . . .
O7 O 0.8294(4) 0.7638(6) 0.4304(7) 0.108(3) Uani 1 1 d . . . . .
C15 C 0.7008(4) 0.2133(6) 0.6790(4) 0.0459(15) Uani 1 1 d . . . . .
H15A H 0.661091 0.165664 0.703771 0.055 Uiso 1 1 calc R U . . .
H15B H 0.736853 0.230923 0.721906 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6009(3) 0.7110(6) 0.6167(4) 0.0390(13) Uani 1 1 d . . . . .
C29 C 0.5923(5) 0.8128(6) 0.2996(5) 0.0531(17) Uani 1 1 d . . . . .
H29A H 0.622465 0.748123 0.321971 0.080 Uiso 1 1 calc R U . . .
H29B H 0.614297 0.890717 0.312694 0.080 Uiso 1 1 calc R U . . .
H29C H 0.589096 0.803845 0.240776 0.080 Uiso 1 1 calc R U . . .
C5 C 0.6442(4) 0.1688(6) 0.2760(4) 0.0460(15) Uani 1 1 d . . . . .
H5 H 0.668783 0.093649 0.273661 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5138(4) 0.8284(6) 0.4267(4) 0.0474(16) Uani 1 1 d . . . . .
H26A H 0.535264 0.908428 0.437457 0.057 Uiso 1 1 calc R U . . .
H26B H 0.462044 0.831773 0.443441 0.057 Uiso 1 1 calc R U . . .
C13 C 0.7711(5) 0.0284(8) 0.6568(6) 0.065(2) Uani 1 1 d . . . . .
H13A H 0.808187 0.055752 0.695201 0.097 Uiso 1 1 calc R U . . .
H13B H 0.793557 -0.024683 0.616596 0.097 Uiso 1 1 calc R U . . .
H13C H 0.732951 -0.015622 0.685914 0.097 Uiso 1 1 calc R U . . .
C22 C 0.6182(3) 0.5859(6) 0.6177(4) 0.0366(12) Uani 1 1 d . . . . .
C27 C 0.5163(4) 0.8062(5) 0.3361(4) 0.0386(12) Uani 1 1 d . . . . .
C11 C 0.6808(4) 0.0889(5) 0.5538(5) 0.0468(15) Uani 1 1 d . . . . .
H11A H 0.702595 0.021540 0.523055 0.056 Uiso 1 1 calc R U . . .
H11B H 0.638737 0.056613 0.584419 0.056 Uiso 1 1 calc R U . . .
C23 C 0.6465(4) 0.8081(7) 0.8333(4) 0.0522(17) Uani 1 1 d . . . . .
H23A H 0.649578 0.894006 0.817986 0.063 Uiso 1 1 calc R U . . .
H23B H 0.692031 0.786548 0.861795 0.063 Uiso 1 1 calc R U . . .
C24 C 0.5826(6) 0.7906(8) 0.8902(5) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.537525 0.815688 0.863214 0.095 Uiso 1 1 calc R U . . .
H24B H 0.589912 0.839328 0.938938 0.095 Uiso 1 1 calc R U . . .
H24C H 0.578979 0.705625 0.905280 0.095 Uiso 1 1 calc R U . . .
C12 C 0.7375(3) 0.1368(6) 0.6143(4) 0.0436(14) Uani 1 1 d . . . . .
O5 O 0.7277(4) 0.8401(6) 0.4238(9) 0.139(5) Uani 1 1 d . . . . .
C14 C 0.7972(4) 0.2078(8) 0.5698(6) 0.059(2) Uani 1 1 d . . . . .
H14A H 0.776277 0.281579 0.547252 0.088 Uiso 1 1 calc R U . . .
H14B H 0.817161 0.158488 0.525973 0.088 Uiso 1 1 calc R U . . .
H14C H 0.836124 0.228459 0.607896 0.088 Uiso 1 1 calc R U . . .
C31 C 0.7368(4) 0.5235(7) 0.4224(9) 0.093(4) Uani 1 1 d D . . . .
H31A H 0.731313 0.457189 0.383844 0.139 Uiso 1 1 calc R U . . .
H31B H 0.736479 0.491677 0.477649 0.139 Uiso 1 1 calc R U . . .
H31C H 0.783006 0.565040 0.412336 0.139 Uiso 1 1 calc R U . . .
C7 C 0.6387(7) 0.1640(7) 0.1228(6) 0.075(3) Uani 1 1 d . . . . .
H7A H 0.614908 0.213125 0.080444 0.090 Uiso 1 1 calc R U . . .
H7B H 0.691904 0.168272 0.113681 0.090 Uiso 1 1 calc R U . . .
C8 C 0.6157(9) 0.0404(10) 0.1130(7) 0.106(5) Uani 1 1 d . . . . .
H8A H 0.624822 0.014682 0.057169 0.159 Uiso 1 1 calc R U . . .
H8B H 0.563537 0.033756 0.124810 0.159 Uiso 1 1 calc R U . . .
H8C H 0.643164 -0.011044 0.150209 0.159 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
Co2 O2 2.021(4) . ?
Co2 N4 2.028(5) . ?
Co2 O1 2.037(4) . ?
Co2 N3 2.047(5) . ?
Co2 O3 2.179(5) . ?
Co2 O4 2.214(4) . ?
Co1 N1 2.042(5) . ?
Co1 O2 2.044(4) . ?
Co1 O1 2.052(4) . ?
Co1 N2 2.072(5) . ?
Co1 Cl1 2.295(2) . ?
O1 C1 1.317(7) . ?
N2 C16 1.273(8) . ?
N2 C15 1.486(8) . ?
O2 C22 1.306(7) . ?
O4 C31 1.409(9) . ?
O4 H4 0.880(13) . ?
O3 H3A 0.8701 . ?
O3 H3B 0.8703 . ?
N3 C25 1.274(8) . ?
N3 C26 1.468(8) . ?
O6 N5 1.239(7) . ?
N4 C10 1.282(8) . ?
N4 C30 1.470(7) . ?
N1 C9 1.276(9) . ?
N1 C11 1.472(8) . ?
C10 C2 1.457(8) . ?
C10 H10 0.9500 . ?
N5 O5 1.198(9) . ?
N5 O7 1.199(8) . ?
C1 C6 1.415(8) . ?
C1 C2 1.424(8) . ?
C3 C2 1.389(9) . ?
C3 C4 1.405(10) . ?
C3 H3 0.9500 . ?
C6 C5 1.404(9) . ?
C6 C9 1.443(9) . ?
C9 H9 0.9500 . ?
C16 C17 1.459(9) . ?
C16 H16 0.9500 . ?
C20 C19 1.393(10) . ?
C20 C21 1.399(9) . ?
C20 H20 0.9500 . ?
C19 C18 1.380(10) . ?
C19 C23 1.500(9) . ?
C18 C17 1.397(9) . ?
C18 H18 0.9500 . ?
C25 C21 1.469(9) . ?
C25 H25 0.9500 . ?
C30 C27 1.543(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C17 C22 1.420(9) . ?
C28 C27 1.542(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C4 C5 1.370(10) . ?
C4 C7 1.523(10) . ?
C15 C12 1.524(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C21 C22 1.427(9) . ?
C29 C27 1.522(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C5 H5 0.9500 . ?
C26 C27 1.519(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C13 C12 1.526(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 C12 1.539(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C23 C24 1.516(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12 C14 1.536(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C7 C8 1.448(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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 Co2 N4 169.87(18) . . ?
O2 Co2 O1 79.08(16) . . ?
N4 Co2 O1 90.90(17) . . ?
O2 Co2 N3 94.34(19) . . ?
N4 Co2 N3 95.73(19) . . ?
O1 Co2 N3 172.98(19) . . ?
O2 Co2 O3 85.13(18) . . ?
N4 Co2 O3 93.85(19) . . ?
O1 Co2 O3 92.37(17) . . ?
N3 Co2 O3 89.5(2) . . ?
O2 Co2 O4 85.77(19) . . ?
N4 Co2 O4 95.5(2) . . ?
O1 Co2 O4 88.14(17) . . ?
N3 Co2 O4 88.93(19) . . ?
O3 Co2 O4 170.6(2) . . ?
N1 Co1 O2 151.3(2) . . ?
N1 Co1 O1 87.95(19) . . ?
O2 Co1 O1 78.20(16) . . ?
N1 Co1 N2 95.2(2) . . ?
O2 Co1 N2 87.40(18) . . ?
O1 Co1 N2 154.6(2) . . ?
N1 Co1 Cl1 104.29(17) . . ?
O2 Co1 Cl1 103.30(13) . . ?
O1 Co1 Cl1 103.00(13) . . ?
N2 Co1 Cl1 100.63(17) . . ?
C1 O1 Co2 126.6(3) . . ?
C1 O1 Co1 132.2(3) . . ?
Co2 O1 Co1 99.95(16) . . ?
C16 N2 C15 115.2(5) . . ?
C16 N2 Co1 124.4(4) . . ?
C15 N2 Co1 119.9(4) . . ?
C22 O2 Co2 127.0(4) . . ?
C22 O2 Co1 131.8(4) . . ?
Co2 O2 Co1 100.72(18) . . ?
C31 O4 Co2 123.5(5) . . ?
C31 O4 H4 107(2) . . ?
Co2 O4 H4 123(2) . . ?
Co2 O3 H3A 109.4 . . ?
Co2 O3 H3B 109.3 . . ?
H3A O3 H3B 104.5 . . ?
C25 N3 C26 115.7(5) . . ?
C25 N3 Co2 120.5(4) . . ?
C26 N3 Co2 123.5(4) . . ?
C10 N4 C30 116.8(5) . . ?
C10 N4 Co2 123.3(4) . . ?
C30 N4 Co2 119.9(4) . . ?
C9 N1 C11 116.9(6) . . ?
C9 N1 Co1 125.7(5) . . ?
C11 N1 Co1 117.3(5) . . ?
N4 C10 C2 127.8(6) . . ?
N4 C10 H10 116.1 . . ?
C2 C10 H10 116.1 . . ?
O5 N5 O7 117.9(7) . . ?
O5 N5 O6 121.7(6) . . ?
O7 N5 O6 120.3(7) . . ?
O1 C1 C6 120.4(5) . . ?
O1 C1 C2 121.4(5) . . ?
C6 C1 C2 118.2(5) . . ?
C2 C3 C4 122.5(6) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 C10 114.9(6) . . ?
C1 C2 C10 125.3(5) . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 C9 116.5(5) . . ?
C1 C6 C9 124.4(5) . . ?
N1 C9 C6 129.3(6) . . ?
N1 C9 H9 115.4 . . ?
C6 C9 H9 115.4 . . ?
N2 C16 C17 129.3(6) . . ?
N2 C16 H16 115.3 . . ?
C17 C16 H16 115.3 . . ?
C19 C20 C21 123.2(6) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C18 C19 C20 116.8(6) . . ?
C18 C19 C23 121.3(6) . . ?
C20 C19 C23 121.8(6) . . ?
C19 C18 C17 122.5(6) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
N3 C25 C21 129.8(5) . . ?
N3 C25 H25 115.1 . . ?
C21 C25 H25 115.1 . . ?
N4 C30 C27 113.5(5) . . ?
N4 C30 H30A 108.9 . . ?
C27 C30 H30A 108.9 . . ?
N4 C30 H30B 108.9 . . ?
C27 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C18 C17 C22 120.9(6) . . ?
C18 C17 C16 115.6(6) . . ?
C22 C17 C16 123.5(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C4 C3 116.8(6) . . ?
C5 C4 C7 122.3(7) . . ?
C3 C4 C7 120.9(7) . . ?
N2 C15 C12 114.9(6) . . ?
N2 C15 H15A 108.5 . . ?
C12 C15 H15A 108.5 . . ?
N2 C15 H15B 108.5 . . ?
C12 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C20 C21 C22 119.6(6) . . ?
C20 C21 C25 114.4(6) . . ?
C22 C21 C25 125.8(5) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C5 C6 123.6(6) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
N3 C26 C27 116.8(5) . . ?
N3 C26 H26A 108.1 . . ?
C27 C26 H26A 108.1 . . ?
N3 C26 H26B 108.1 . . ?
C27 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C22 C17 120.8(6) . . ?
O2 C22 C21 122.5(5) . . ?
C17 C22 C21 116.7(5) . . ?
C26 C27 C29 114.2(6) . . ?
C26 C27 C28 106.5(5) . . ?
C29 C27 C28 108.1(6) . . ?
C26 C27 C30 112.2(5) . . ?
C29 C27 C30 109.7(5) . . ?
C28 C27 C30 105.7(5) . . ?
N1 C11 C12 113.8(5) . . ?
N1 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N1 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C19 C23 C24 112.6(6) . . ?
C19 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C19 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C12 C13 107.2(6) . . ?
C15 C12 C14 111.4(6) . . ?
C13 C12 C14 109.8(6) . . ?
C15 C12 C11 110.5(6) . . ?
C13 C12 C11 107.3(6) . . ?
C14 C12 C11 110.5(6) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C7 C4 115.5(9) . . ?
C8 C7 H7A 108.4 . . ?
C4 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C4 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
C30 N4 C10 C2 -178.0(6) . . . . ?
Co2 N4 C10 C2 2.7(9) . . . . ?
Co2 O1 C1 C6 162.4(4) . . . . ?
Co1 O1 C1 C6 -2.0(8) . . . . ?
Co2 O1 C1 C2 -19.7(7) . . . . ?
Co1 O1 C1 C2 175.9(4) . . . . ?
C4 C3 C2 C1 -1.9(10) . . . . ?
C4 C3 C2 C10 179.3(6) . . . . ?
O1 C1 C2 C3 -179.1(6) . . . . ?
C6 C1 C2 C3 -1.1(8) . . . . ?
O1 C1 C2 C10 -0.5(9) . . . . ?
C6 C1 C2 C10 177.5(5) . . . . ?
N4 C10 C2 C3 -171.6(6) . . . . ?
N4 C10 C2 C1 9.7(10) . . . . ?
O1 C1 C6 C5 -179.1(6) . . . . ?
C2 C1 C6 C5 2.9(8) . . . . ?
O1 C1 C6 C9 0.6(9) . . . . ?
C2 C1 C6 C9 -177.4(5) . . . . ?
C11 N1 C9 C6 176.0(6) . . . . ?
Co1 N1 C9 C6 -0.3(10) . . . . ?
C5 C6 C9 N1 -179.7(7) . . . . ?
C1 C6 C9 N1 0.6(11) . . . . ?
C15 N2 C16 C17 -177.8(7) . . . . ?
Co1 N2 C16 C17 -6.0(10) . . . . ?
C21 C20 C19 C18 -0.3(10) . . . . ?
C21 C20 C19 C23 -176.8(7) . . . . ?
C20 C19 C18 C17 -0.4(10) . . . . ?
C23 C19 C18 C17 176.2(7) . . . . ?
C26 N3 C25 C21 174.6(6) . . . . ?
Co2 N3 C25 C21 0.9(9) . . . . ?
C10 N4 C30 C27 -129.7(6) . . . . ?
Co2 N4 C30 C27 49.5(7) . . . . ?
C19 C18 C17 C22 -1.7(10) . . . . ?
C19 C18 C17 C16 177.8(6) . . . . ?
N2 C16 C17 C18 173.8(7) . . . . ?
N2 C16 C17 C22 -6.7(11) . . . . ?
C2 C3 C4 C5 3.0(11) . . . . ?
C2 C3 C4 C7 -174.9(8) . . . . ?
C16 N2 C15 C12 -142.7(6) . . . . ?
Co1 N2 C15 C12 45.1(7) . . . . ?
C19 C20 C21 C22 3.0(10) . . . . ?
C19 C20 C21 C25 179.8(6) . . . . ?
N3 C25 C21 C20 -177.6(7) . . . . ?
N3 C25 C21 C22 -1.0(11) . . . . ?
C3 C4 C5 C6 -1.1(11) . . . . ?
C7 C4 C5 C6 176.8(8) . . . . ?
C1 C6 C5 C4 -1.8(10) . . . . ?
C9 C6 C5 C4 178.5(7) . . . . ?
C25 N3 C26 C27 158.4(6) . . . . ?
Co2 N3 C26 C27 -28.1(8) . . . . ?
Co2 O2 C22 C17 -177.7(4) . . . . ?
Co1 O2 C22 C17 12.1(8) . . . . ?
Co2 O2 C22 C21 1.4(8) . . . . ?
Co1 O2 C22 C21 -168.9(4) . . . . ?
C18 C17 C22 O2 -176.7(6) . . . . ?
C16 C17 C22 O2 3.8(9) . . . . ?
C18 C17 C22 C21 4.3(9) . . . . ?
C16 C17 C22 C21 -175.2(6) . . . . ?
C20 C21 C22 O2 176.1(6) . . . . ?
C25 C21 C22 O2 -0.3(10) . . . . ?
C20 C21 C22 C17 -4.9(9) . . . . ?
C25 C21 C22 C17 178.8(6) . . . . ?
N3 C26 C27 C29 -64.5(8) . . . . ?
N3 C26 C27 C28 176.3(6) . . . . ?
N3 C26 C27 C30 61.1(8) . . . . ?
N4 C30 C27 C26 -73.4(7) . . . . ?
N4 C30 C27 C29 54.7(7) . . . . ?
N4 C30 C27 C28 170.9(6) . . . . ?
C9 N1 C11 C12 127.0(7) . . . . ?
Co1 N1 C11 C12 -56.4(7) . . . . ?
C18 C19 C23 C24 -81.3(9) . . . . ?
C20 C19 C23 C24 95.1(9) . . . . ?
N2 C15 C12 C13 175.3(6) . . . . ?
N2 C15 C12 C14 55.1(8) . . . . ?
N2 C15 C12 C11 -68.0(7) . . . . ?
N1 C11 C12 C15 75.3(8) . . . . ?
N1 C11 C12 C13 -168.1(7) . . . . ?
N1 C11 C12 C14 -48.4(8) . . . . ?
C5 C4 C7 C8 54.7(15) . . . . ?
C3 C4 C7 C8 -127.5(11) . . . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_mndi
_database_code_depnum_ccdc_archive 'CCDC 2292773'
loop_
_audit_author_name
_audit_author_address
'Abhishek Pramanik'
;Department of Chemistry University of Calcutta
India
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2023-08-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H34 Cl2 Mn2 N4 O2'
_chemical_formula_sum            'C28 H34 Cl2 Mn2 N4 O2'
_chemical_formula_weight         639.37
_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'
Mn Mn 0.3368 0.7283 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.7907(6)
_cell_length_b                   11.7780(7)
_cell_length_c                   13.2080(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.505(2)
_cell_angle_gamma                90
_cell_volume                     1426.58(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.9071
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19174
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         2.221
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2556
_reflns_number_total             3219
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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, 1990)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.025
_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)+(0.0333P)²+0.5874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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
C1 C 0.8412(2) 0.08980(16) 0.10513(16) 0.0179(4) Uani 1 1 d . . . . .
C2 C 0.7307(2) 0.02588(16) 0.12601(16) 0.0190(4) Uani 1 1 d . . . . .
C3 C 0.6554(2) 0.07404(17) 0.18885(16) 0.0201(4) Uani 1 1 d . . . . .
H3 H 0.587(2) 0.0302(17) 0.1994(16) 0.014(5) Uiso 1 1 d . . . . .
C4 C 0.6811(2) 0.18271(17) 0.23072(16) 0.0200(4) Uani 1 1 d . . . . .
C5 C 0.7855(2) 0.24555(17) 0.20651(16) 0.0201(4) Uani 1 1 d . . . . .
H5 H 0.807(2) 0.318(2) 0.2310(17) 0.020(6) Uiso 1 1 d . . . . .
C6 C 0.8666(2) 0.20188(16) 0.14679(16) 0.0180(4) Uani 1 1 d . . . . .
C7 C 0.6906(2) -0.09038(17) 0.08994(16) 0.0200(4) Uani 1 1 d . . . . .
C8 C 0.6047(3) 0.23153(19) 0.3022(2) 0.0259(5) Uani 1 1 d . . . . .
H8A H 0.573(3) 0.313(2) 0.280(2) 0.047(8) Uiso 1 1 d . . . . .
H8B H 0.669(3) 0.232(2) 0.374(2) 0.041(8) Uiso 1 1 d . . . . .
H8C H 0.527(3) 0.186(2) 0.298(2) 0.035(7) Uiso 1 1 d . . . . .
C9 C 0.9804(2) 0.27760(16) 0.13788(16) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.973(2) 0.3552(17) 0.1640(15) 0.009(5) Uiso 1 1 d . . . . .
C10 C 1.1920(2) 0.34256(17) 0.11305(17) 0.0201(4) Uani 1 1 d . . . . .
H10A H 1.281(2) 0.3228(19) 0.1734(19) 0.025(6) Uiso 1 1 d . . . . .
H10B H 1.157(2) 0.4147(18) 0.1303(17) 0.018(5) Uiso 1 1 d . . . . .
C11 C 1.2291(2) 0.35926(16) 0.00988(16) 0.0200(4) Uani 1 1 d . . . . .
C12 C 1.0908(3) 0.3650(2) -0.08898(19) 0.0268(5) Uani 1 1 d . . . . .
H12A H 1.113(3) 0.382(2) -0.153(2) 0.033(7) Uiso 1 1 d . . . . .
H12B H 1.026(3) 0.424(2) -0.0772(19) 0.029(6) Uiso 1 1 d . . . . .
H12C H 1.037(3) 0.292(2) -0.1021(19) 0.035(7) Uiso 1 1 d . . . . .
C13 C 1.3137(3) 0.47163(18) 0.0243(2) 0.0256(5) Uani 1 1 d . . . . .
H13A H 1.340(2) 0.489(2) -0.039(2) 0.030(6) Uiso 1 1 d . . . . .
H13B H 1.405(3) 0.4706(19) 0.088(2) 0.028(6) Uiso 1 1 d . . . . .
H13C H 1.254(3) 0.533(2) 0.0312(19) 0.033(7) Uiso 1 1 d . . . . .
C14 C 1.3319(2) 0.26619(17) -0.00296(19) 0.0222(4) Uani 1 1 d . . . . .
H14A H 1.369(2) 0.2868(18) -0.0608(17) 0.019(5) Uiso 1 1 d . . . . .
H14B H 1.416(3) 0.260(2) 0.065(2) 0.032(7) Uiso 1 1 d . . . . .
Cl1 Cl 1.30380(6) 0.02656(4) 0.23411(4) 0.02597(13) Uani 1 1 d . . . . .
H7 H 0.623(2) -0.1208(19) 0.1182(18) 0.022(6) Uiso 1 1 d . . . . .
Mn1 Mn 1.13808(3) 0.08370(2) 0.06597(2) 0.01805(9) Uani 1 1 d . . . . .
N1 N 1.08504(18) 0.25274(13) 0.10513(13) 0.0187(4) Uani 1 1 d . . . . .
N2 N 1.26600(18) 0.15156(14) -0.02680(13) 0.0192(4) Uani 1 1 d . . . . .
O1 O 0.91899(15) 0.04615(11) 0.05064(11) 0.0212(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.422(3) . ?
C1 C6 1.418(3) . ?
C1 O1 1.322(2) . ?
C2 C3 1.408(3) . ?
C2 C7 1.458(3) . ?
C3 H3 0.89(2) . ?
C3 C4 1.382(3) . ?
C4 C5 1.387(3) . ?
C4 C8 1.508(3) . ?
C5 H5 0.91(2) . ?
C5 C6 1.399(3) . ?
C6 C9 1.464(3) . ?
C7 H7 0.94(2) . ?
C7 N2 1.282(2) 3_755 ?
C8 H8A 1.02(3) . ?
C8 H8B 0.94(3) . ?
C8 H8C 0.91(3) . ?
C9 H9 0.989(19) . ?
C9 N1 1.278(2) . ?
C10 H10A 0.98(2) . ?
C10 H10B 0.97(2) . ?
C10 C11 1.541(3) . ?
C10 N1 1.467(2) . ?
C11 C12 1.518(3) . ?
C11 C13 1.537(3) . ?
C11 C14 1.537(3) . ?
C12 H12A 0.96(2) . ?
C12 H12B 0.99(2) . ?
C12 H12C 0.99(3) . ?
C13 H13A 0.98(2) . ?
C13 H13B 0.99(2) . ?
C13 H13C 0.96(3) . ?
C14 H14A 0.98(2) . ?
C14 H14B 0.98(2) . ?
C14 N2 1.482(2) . ?
Cl1 Mn1 2.3437(6) . ?
Mn1 N1 2.1655(16) . ?
Mn1 N2 2.1872(16) . ?
Mn1 O1 2.1025(14) 3_755 ?
Mn1 O1 2.1292(14) . ?

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
C6 C1 C2 117.35(17) . . ?
O1 C1 C2 121.50(17) . . ?
O1 C1 C6 121.14(17) . . ?
C1 C2 C7 124.74(17) . . ?
C3 C2 C1 119.48(18) . . ?
C3 C2 C7 115.74(17) . . ?
C2 C3 H3 115.7(13) . . ?
C4 C3 C2 123.31(19) . . ?
C4 C3 H3 121.0(13) . . ?
C3 C4 C5 116.59(18) . . ?
C3 C4 C8 122.86(18) . . ?
C5 C4 C8 120.52(18) . . ?
C4 C5 H5 120.8(13) . . ?
C4 C5 C6 122.93(19) . . ?
C6 C5 H5 116.2(13) . . ?
C1 C6 C9 124.80(17) . . ?
C5 C6 C1 120.27(18) . . ?
C5 C6 C9 114.84(17) . . ?
C2 C7 H7 112.1(14) . . ?
N2 C7 C2 128.90(18) 3_755 . ?
N2 C7 H7 119.0(14) 3_755 . ?
C4 C8 H8A 110.5(15) . . ?
C4 C8 H8B 109.4(16) . . ?
C4 C8 H8C 108.8(15) . . ?
H8A C8 H8B 108(2) . . ?
H8A C8 H8C 112(2) . . ?
H8B C8 H8C 108(2) . . ?
C6 C9 H9 112.4(11) . . ?
N1 C9 C6 127.65(18) . . ?
N1 C9 H9 119.9(11) . . ?
H10A C10 H10B 107.6(18) . . ?
C11 C10 H10A 109.5(13) . . ?
C11 C10 H10B 108.0(12) . . ?
N1 C10 H10A 107.1(13) . . ?
N1 C10 H10B 110.1(12) . . ?
N1 C10 C11 114.38(16) . . ?
C12 C11 C10 110.56(17) . . ?
C12 C11 C13 110.33(18) . . ?
C12 C11 C14 110.98(18) . . ?
C13 C11 C10 106.49(16) . . ?
C13 C11 C14 106.42(16) . . ?
C14 C11 C10 111.88(17) . . ?
C11 C12 H12A 110.8(14) . . ?
C11 C12 H12B 108.9(14) . . ?
C11 C12 H12C 111.6(14) . . ?
H12A C12 H12B 110(2) . . ?
H12A C12 H12C 107(2) . . ?
H12B C12 H12C 108.1(19) . . ?
C11 C13 H13A 111.3(14) . . ?
C11 C13 H13B 112.4(13) . . ?
C11 C13 H13C 110.1(15) . . ?
H13A C13 H13B 107.8(19) . . ?
H13A C13 H13C 106(2) . . ?
H13B C13 H13C 109(2) . . ?
C11 C14 H14A 110.0(12) . . ?
C11 C14 H14B 109.2(14) . . ?
H14A C14 H14B 107.6(18) . . ?
N2 C14 C11 114.84(17) . . ?
N2 C14 H14A 108.1(12) . . ?
N2 C14 H14B 106.8(14) . . ?
N1 Mn1 Cl1 100.49(5) . . ?
N1 Mn1 N2 91.73(6) . . ?
N2 Mn1 Cl1 107.07(5) . . ?
O1 Mn1 Cl1 111.74(4) . . ?
O1 Mn1 Cl1 113.79(4) 3_755 . ?
O1 Mn1 N1 84.02(6) . . ?
O1 Mn1 N1 145.02(6) 3_755 . ?
O1 Mn1 N2 141.09(6) . . ?
O1 Mn1 N2 85.00(6) 3_755 . ?
O1 Mn1 O1 77.22(5) 3_755 . ?
C9 N1 C10 116.61(17) . . ?
C9 N1 Mn1 125.40(13) . . ?
C10 N1 Mn1 117.07(12) . . ?
C7 N2 C14 115.57(17) 3_755 . ?
C7 N2 Mn1 122.98(14) 3_755 . ?
C14 N2 Mn1 120.40(12) . . ?
C1 O1 Mn1 128.39(12) . . ?
C1 O1 Mn1 128.75(12) . 3_755 ?
Mn1 O1 Mn1 102.78(5) 3_755 . ?

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
C1 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C7 N2 -7.2(4) . . . 3_755 ?
C1 C6 C9 N1 -9.7(3) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C1 C6 C9 176.77(19) . . . . ?
C2 C1 O1 Mn1 -149.62(15) . . . . ?
C2 C1 O1 Mn1 26.5(3) . . . 3_755 ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C8 -177.1(2) . . . . ?
C3 C2 C7 N2 175.0(2) . . . 3_755 ?
C3 C4 C5 C6 -2.6(3) . . . . ?
C4 C5 C6 C1 1.9(3) . . . . ?
C4 C5 C6 C9 -174.77(19) . . . . ?
C5 C6 C9 N1 166.8(2) . . . . ?
C6 C1 C2 C3 -1.9(3) . . . . ?
C6 C1 C2 C7 -179.69(19) . . . . ?
C6 C1 O1 Mn1 -154.62(14) . . . 3_755 ?
C6 C1 O1 Mn1 29.2(3) . . . . ?
C6 C9 N1 C10 -174.81(19) . . . . ?
C6 C9 N1 Mn1 -6.1(3) . . . . ?
C7 C2 C3 C4 179.18(19) . . . . ?
C8 C4 C5 C6 175.6(2) . . . . ?
C10 C11 C14 N2 68.8(2) . . . . ?
C11 C10 N1 C9 -132.52(19) . . . . ?
C11 C10 N1 Mn1 57.8(2) . . . . ?
C11 C14 N2 C7 144.96(19) . . . 3_755 ?
C11 C14 N2 Mn1 -46.5(2) . . . . ?
C12 C11 C14 N2 -55.2(2) . . . . ?
C13 C11 C14 N2 -175.29(18) . . . . ?
N1 C10 C11 C12 47.7(2) . . . . ?
N1 C10 C11 C13 167.60(18) . . . . ?
N1 C10 C11 C14 -76.5(2) . . . . ?
O1 C1 C2 C3 176.96(18) . . . . ?
O1 C1 C2 C7 -0.8(3) . . . . ?
O1 C1 C6 C5 -178.43(18) . . . . ?
O1 C1 C6 C9 -2.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
