# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2260214'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-07-03 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            'C68 H80 Br8 Cl4 Mn4 N8 O36'
_chemical_formula_weight         2586.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.8022(3)
_cell_length_b                   13.8143(6)
_cell_length_c                   20.8527(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2247.54(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1.768
_cell_measurement_theta_max      25.041

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    4.314
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_T_max  0.422
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67027
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_full        25.041
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3977
_reflns_number_gt                3837
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0167P)²+1.0287P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.026(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3977
_refine_ls_number_parameters     305
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0471
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.47845(6) 0.70180(4) 0.57553(2) 0.02485(11) Uani 1 1 d . . . . .
Br1 Br 0.18317(7) 0.27357(3) 0.39718(2) 0.06139(14) Uani 1 1 d . . . . .
Br2 Br 0.18127(6) 1.20424(3) 0.62050(2) 0.05689(13) Uani 1 1 d . . . . .
N1 N 0.4795(4) 0.5668(2) 0.61340(13) 0.0327(6) Uani 1 1 d . . . . .
N2 N 0.4652(4) 0.7683(2) 0.66220(12) 0.0308(6) Uani 1 1 d . . . . .
O1 O 0.4766(3) 0.64967(17) 0.49222(10) 0.0345(6) Uani 1 1 d . . . . .
O2 O 0.4791(3) 0.82402(16) 0.53342(10) 0.0325(5) Uani 1 1 d . . . . .
O3 O 0.1960(3) 0.6949(2) 0.57758(12) 0.0465(6) Uani 1 1 d D . . . .
O4 O 0.7624(3) 0.7017(2) 0.58317(11) 0.0409(6) Uani 1 1 d D . . . .
H3W H 0.803065 0.735716 0.554776 0.061 Uiso 1 1 calc DR U . . .
O10 O 0.9892(4) 0.7137(2) 0.68656(12) 0.0512(7) Uani 1 1 d D . . . .
C1 C 0.4091(4) 0.5662(3) 0.47321(16) 0.0303(7) Uani 1 1 d . . . . .
C2 C 0.3715(5) 0.5531(3) 0.40814(16) 0.0370(8) Uani 1 1 d . . . . .
H2 H 0.392495 0.603036 0.379312 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3040(5) 0.4674(3) 0.38630(17) 0.0403(8) Uani 1 1 d . . . . .
H3 H 0.279644 0.459817 0.342926 0.048 Uiso 1 1 calc R U . . .
C4 C 0.2721(5) 0.3925(3) 0.42834(19) 0.0403(9) Uani 1 1 d . . . . .
C5 C 0.3096(5) 0.4018(3) 0.49239(18) 0.0398(8) Uani 1 1 d . . . . .
H5 H 0.290169 0.350401 0.520221 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3771(5) 0.4886(3) 0.51566(16) 0.0337(8) Uani 1 1 d . . . . .
C7 C 0.4263(5) 0.4923(3) 0.58207(17) 0.0367(8) Uani 1 1 d . . . . .
H7 H 0.418891 0.434614 0.604874 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5378(5) 0.5494(3) 0.68000(16) 0.0431(9) Uani 1 1 d . . . . .
H8A H 0.661227 0.557284 0.682051 0.052 Uiso 1 1 calc R U . . .
H8B H 0.511134 0.483280 0.692002 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4546(5) 0.6177(3) 0.72713(16) 0.0426(9) Uani 1 1 d . . . . .
H9A H 0.331775 0.617266 0.720047 0.051 Uiso 1 1 calc R U . . .
H9B H 0.475334 0.594068 0.770250 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5185(5) 0.7203(3) 0.72237(14) 0.0415(9) Uani 1 1 d . . . . .
H10A H 0.475241 0.757129 0.758529 0.050 Uiso 1 1 calc R U . . .
H10B H 0.642692 0.720333 0.724872 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4063(4) 0.8546(3) 0.66770(16) 0.0346(8) Uani 1 1 d . . . . .
H11 H 0.387157 0.875881 0.709406 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3664(4) 0.9223(3) 0.61823(16) 0.0305(7) Uani 1 1 d . . . . .
C13 C 0.2942(5) 1.0121(3) 0.63652(18) 0.0375(8) Uani 1 1 d . . . . .
H13 H 0.260732 1.021811 0.678841 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2733(5) 1.0839(3) 0.5932(2) 0.0400(9) Uani 1 1 d . . . . .
C15 C 0.3242(5) 1.0710(3) 0.52954(19) 0.0420(9) Uani 1 1 d . . . . .
H15 H 0.312567 1.121349 0.500269 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3918(5) 0.9835(3) 0.51015(18) 0.0379(9) Uani 1 1 d . . . . .
H16 H 0.423316 0.974961 0.467510 0.045 Uiso 1 1 calc R U . . .
C17 C 0.4135(4) 0.9076(2) 0.55340(16) 0.0297(7) Uani 1 1 d . . . . .
Cl1 Cl 0.96793(15) 0.93837(7) 0.79026(5) 0.0489(2) Uani 1 1 d . . . . .
O5 O 0.8052(6) 0.9072(3) 0.7666(3) 0.1053(15) Uani 1 1 d . . . . .
O6 O 1.0060(6) 1.0286(2) 0.76014(18) 0.0764(10) Uani 1 1 d . . . . .
O7 O 0.9588(8) 0.9478(4) 0.85604(17) 0.1243(19) Uani 1 1 d . . . . .
O8 O 1.0917(5) 0.8696(3) 0.7710(2) 0.0930(13) Uani 1 1 d . . . . .
H1W H 0.129(6) 0.690(5) 0.5473(19) 0.112 Uiso 1 1 d D U . . .
H2W H 0.140(7) 0.716(5) 0.6094(18) 0.112 Uiso 1 1 d D U . . .
H4W H 0.825(6) 0.707(4) 0.6163(14) 0.112 Uiso 1 1 d D U . . .
H10W H 0.995(10) 0.660(2) 0.705(3) 0.112 Uiso 1 1 d D U . . .
H11W H 1.005(9) 0.756(3) 0.713(2) 0.112 Uiso 1 1 d D 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
Mn1 O1 1.881(2) . ?
Mn1 O2 1.903(2) . ?
Mn1 N1 2.026(3) . ?
Mn1 N2 2.030(3) . ?
Mn1 O3 2.206(2) . ?
Mn1 O4 2.221(2) . ?
Br1 C4 1.898(4) . ?
Br2 C14 1.898(4) . ?
N1 C7 1.287(5) . ?
N1 C8 1.481(4) . ?
N2 C11 1.283(5) . ?
N2 C10 1.479(4) . ?
O1 C1 1.327(4) . ?
O2 C17 1.330(4) . ?
C1 C2 1.400(5) . ?
C1 C6 1.413(5) . ?
C2 C3 1.373(5) . ?
C3 C4 1.378(5) . ?
C4 C5 1.373(5) . ?
C5 C6 1.396(5) . ?
C6 C7 1.438(5) . ?
C8 C9 1.508(6) . ?
C9 C10 1.507(6) . ?
C11 C12 1.426(5) . ?
C12 C13 1.415(5) . ?
C12 C17 1.415(5) . ?
C13 C14 1.352(5) . ?
C14 C15 1.396(6) . ?
C15 C16 1.380(5) . ?
C16 C17 1.393(5) . ?
Cl1 O7 1.380(4) . ?
Cl1 O8 1.413(4) . ?
Cl1 O6 1.427(3) . ?
Cl1 O5 1.428(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 85.04(10) . . ?
O1 Mn1 N1 90.43(11) . . ?
O2 Mn1 N1 175.45(10) . . ?
O1 Mn1 N2 174.44(12) . . ?
O2 Mn1 N2 90.53(11) . . ?
N1 Mn1 N2 94.01(11) . . ?
O1 Mn1 O3 89.64(11) . . ?
O2 Mn1 O3 92.86(11) . . ?
N1 Mn1 O3 87.52(12) . . ?
N2 Mn1 O3 87.21(11) . . ?
O1 Mn1 O4 94.23(11) . . ?
O2 Mn1 O4 91.79(11) . . ?
N1 Mn1 O4 88.13(11) . . ?
N2 Mn1 O4 89.27(11) . . ?
O3 Mn1 O4 174.20(10) . . ?
C7 N1 C8 116.5(3) . . ?
C7 N1 Mn1 122.5(2) . . ?
C8 N1 Mn1 121.0(2) . . ?
C11 N2 C10 116.2(3) . . ?
C11 N2 Mn1 121.2(2) . . ?
C10 N2 Mn1 122.6(2) . . ?
C1 O1 Mn1 127.7(2) . . ?
C17 O2 Mn1 128.7(2) . . ?
O1 C1 C2 119.0(3) . . ?
O1 C1 C6 122.8(3) . . ?
C2 C1 C6 118.1(3) . . ?
C3 C2 C1 120.9(3) . . ?
C2 C3 C4 120.3(3) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 Br1 119.5(3) . . ?
C3 C4 Br1 119.9(3) . . ?
C4 C5 C6 119.9(3) . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C7 117.8(3) . . ?
C1 C6 C7 121.9(3) . . ?
N1 C7 C6 127.1(3) . . ?
N1 C8 C9 112.2(3) . . ?
C10 C9 C8 113.8(3) . . ?
N2 C10 C9 112.6(3) . . ?
N2 C11 C12 128.5(3) . . ?
C13 C12 C17 119.1(3) . . ?
C13 C12 C11 117.8(3) . . ?
C17 C12 C11 122.7(3) . . ?
C14 C13 C12 120.7(3) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 Br2 119.2(3) . . ?
C15 C14 Br2 120.3(3) . . ?
C16 C15 C14 119.9(3) . . ?
C15 C16 C17 121.1(3) . . ?
O2 C17 C16 119.8(3) . . ?
O2 C17 C12 121.5(3) . . ?
C16 C17 C12 118.7(3) . . ?
O7 Cl1 O8 112.4(3) . . ?
O7 Cl1 O6 111.5(3) . . ?
O8 Cl1 O6 108.7(3) . . ?
O7 Cl1 O5 109.0(3) . . ?
O8 Cl1 O5 107.8(3) . . ?
O6 Cl1 O5 107.2(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H3W O1 0.82 2.30 3.079(4) 158.3 2_566
O4 H3W O2 0.82 2.44 2.982(3) 124.6 2_566
C5 H5 Br2 0.93 3.03 3.949(4) 170.5 1_545
C11 H11 O8 0.93 2.64 3.273(5) 125.8 1_455
C13 H13 O6 0.93 2.61 3.428(5) 146.5 1_455
O3 H1W O1 0.82(3) 2.64(6) 3.108(4) 117(5) 2_466
O3 H1W O2 0.82(3) 2.06(2) 2.879(3) 175(6) 2_466
O3 H2W O10 0.85(2) 1.99(3) 2.799(4) 159(6) 1_455
O4 H4W O10 0.85(2) 1.95(3) 2.794(4) 173(6) .
O10 H10W O6 0.83(2) 1.96(2) 2.789(4) 173(6) 3_746
O10 H11W O8 0.82(2) 2.09(3) 2.894(6) 169(7) .
O4 H3W O1 0.82 2.30 3.079(4) 158.3 2_566
O4 H3W O2 0.82 2.44 2.982(3) 124.6 2_566
C5 H5 Br2 0.93 3.03 3.949(4) 170.5 1_545
C11 H11 O8 0.93 2.64 3.273(5) 125.8 1_455
C13 H13 O6 0.93 2.61 3.428(5) 146.5 1_455
O3 H1W O1 0.82(3) 2.64(6) 3.108(4) 117(5) 2_466
O3 H1W O2 0.82(3) 2.06(2) 2.879(3) 175(6) 2_466
O3 H2W O10 0.85(2) 1.99(3) 2.799(4) 159(6) 1_455
O4 H4W O10 0.85(2) 1.95(3) 2.794(4) 173(6) .
O10 H10W O6 0.83(2) 1.96(2) 2.789(4) 173(6) 3_746
O10 H11W O8 0.82(2) 2.09(3) 2.894(6) 169(7) .
O4 H3W O1 0.82 2.30 3.079(4) 158.3 2_566
O4 H3W O2 0.82 2.44 2.982(3) 124.6 2_566
C5 H5 Br2 0.93 3.03 3.949(4) 170.5 1_545
C11 H11 O8 0.93 2.64 3.273(5) 125.8 1_455
C13 H13 O6 0.93 2.61 3.428(5) 146.5 1_455
O3 H1W O2 0.82(3) 2.06(2) 2.879(3) 175(6) 2_466
O3 H2W O10 0.85(2) 1.99(3) 2.799(4) 159(6) 1_455
O4 H4W O10 0.85(2) 1.95(3) 2.794(4) 173(6) .
O10 H10W O6 0.83(2) 1.96(2) 2.789(4) 173(6) 3_746
O10 H11W O8 0.82(2) 2.09(3) 2.894(6) 169(7) .

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2260216'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-07-03 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            'C21 H26 Cl3 Mn N2 O8 S'
_chemical_formula_weight         627.79

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.626(6)
_cell_length_b                   11.755(7)
_cell_length_c                   11.982(8)
_cell_angle_alpha                81.815(15)
_cell_angle_beta                 67.238(15)
_cell_angle_gamma                74.590(12)
_cell_volume                     1329.1(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1.845
_cell_measurement_theta_max      25.323

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             644.0

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.924
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17133
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.845
_diffrn_reflns_theta_max         25.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             4862
_reflns_number_gt                3045
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4664
_refine_ls_number_parameters     333
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1028
_refine_ls_wR_factor_ref         0.3176
_refine_ls_wR_factor_gt          0.2774
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.76568(9) 0.59190(8) 0.66581(9) 0.0526(4) Uani 1 1 d . . . . .
S1 S 0.6955(2) 0.6882(2) 0.94747(17) 0.0739(6) Uani 1 1 d . . . . .
Cl1 Cl 0.9852(2) 1.06597(18) 0.25334(19) 0.0789(6) Uani 1 1 d . . . . .
Cl2 Cl 0.7717(2) 0.05956(16) 1.04093(17) 0.0713(6) Uani 1 1 d . . . . .
N1 N 0.6244(5) 0.7358(4) 0.6412(5) 0.0490(12) Uani 1 1 d . . . . .
N2 N 0.6259(5) 0.4946(5) 0.6992(5) 0.0515(12) Uani 1 1 d . . . . .
O1 O 0.9022(4) 0.6790(4) 0.6226(4) 0.0606(12) Uani 1 1 d . . . . .
O2 O 0.8966(4) 0.4573(4) 0.6932(4) 0.0535(11) Uani 1 1 d . . . . .
O3 O 0.6730(5) 0.6225(4) 0.8604(4) 0.0667(12) Uani 1 1 d . . . . .
O4 O 0.8291(5) 0.5571(5) 0.4627(4) 0.0679(13) Uani 1 1 d D . . . .
C1 C 0.9163(6) 0.7681(6) 0.5386(6) 0.0528(15) Uani 1 1 d . . . . .
C2 C 1.0486(7) 0.7944(6) 0.4786(6) 0.0608(17) Uani 1 1 d . . . . .
H2 H 1.124773 0.749307 0.497293 0.073 Uiso 1 1 calc R U . . .
C3 C 1.0674(7) 0.8841(6) 0.3942(6) 0.0615(17) Uani 1 1 d . . . . .
H3 H 1.156128 0.899203 0.354803 0.074 Uiso 1 1 calc R U . . .
C4 C 0.9559(8) 0.9531(6) 0.3661(6) 0.0617(17) Uani 1 1 d . . . . .
C5 C 0.8241(7) 0.9347(6) 0.4246(7) 0.0597(17) Uani 1 1 d . . . . .
H5 H 0.748938 0.984692 0.407809 0.072 Uiso 1 1 calc R U . . .
C6 C 0.8017(6) 0.8401(6) 0.5104(6) 0.0535(15) Uani 1 1 d . . . . .
C7 C 0.6590(6) 0.8258(6) 0.5755(6) 0.0575(16) Uani 1 1 d . . . . .
H7 H 0.586775 0.887993 0.568514 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4742(6) 0.7413(6) 0.7172(7) 0.0622(17) Uani 1 1 d . . . . .
H8A H 0.419472 0.818476 0.703126 0.075 Uiso 1 1 calc R U . . .
H8B H 0.464228 0.734720 0.801686 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4108(6) 0.6467(6) 0.6957(6) 0.0549(15) Uani 1 1 d . . . . .
C10 C 0.3382(8) 0.6952(7) 0.6059(9) 0.086(3) Uani 1 1 d . . . . .
H10A H 0.405516 0.715445 0.529925 0.128 Uiso 1 1 calc R U . . .
H10B H 0.297269 0.636414 0.594152 0.128 Uiso 1 1 calc R U . . .
H10C H 0.266027 0.764370 0.636918 0.128 Uiso 1 1 calc R U . . .
C11 C 0.3056(8) 0.6144(8) 0.8161(8) 0.085(2) Uani 1 1 d . . . . .
H11A H 0.352175 0.583886 0.872252 0.127 Uiso 1 1 calc R U . . .
H11B H 0.233312 0.683421 0.847512 0.127 Uiso 1 1 calc R U . . .
H11C H 0.264554 0.555465 0.804746 0.127 Uiso 1 1 calc R U . . .
C12 C 0.5215(6) 0.5352(5) 0.6426(6) 0.0532(15) Uani 1 1 d . . . . .
H12A H 0.474505 0.472439 0.650967 0.064 Uiso 1 1 calc R U . . .
H12B H 0.569265 0.550676 0.556723 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6283(6) 0.3969(6) 0.7620(6) 0.0556(15) Uani 1 1 d . . . . .
H13 H 0.556162 0.359894 0.775549 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7324(6) 0.3388(6) 0.8137(6) 0.0528(15) Uani 1 1 d . . . . .
C15 C 0.7072(7) 0.2408(6) 0.8938(6) 0.0563(16) Uani 1 1 d . . . . .
H15 H 0.622277 0.219114 0.917108 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8080(7) 0.1772(6) 0.9375(6) 0.0577(16) Uani 1 1 d . . . . .
C17 C 0.9363(7) 0.2076(6) 0.8995(6) 0.0586(16) Uani 1 1 d . . . . .
H17 H 1.004716 0.163513 0.928810 0.070 Uiso 1 1 calc R U . . .
C18 C 0.9637(7) 0.3009(6) 0.8201(6) 0.0610(17) Uani 1 1 d . . . . .
H18 H 1.050337 0.319720 0.796214 0.073 Uiso 1 1 calc R U . . .
C19 C 0.8631(6) 0.3695(6) 0.7735(6) 0.0558(16) Uani 1 1 d . . . . .
C20 C 0.8770(10) 0.6524(11) 0.9162(10) 0.108(3) Uani 1 1 d . . . . .
H20A H 0.904118 0.573755 0.947504 0.163 Uiso 1 1 calc R U . . .
H20B H 0.899428 0.707178 0.953853 0.163 Uiso 1 1 calc R U . . .
H20C H 0.926695 0.656729 0.830192 0.163 Uiso 1 1 calc R U . . .
C21 C 0.6770(10) 0.8369(9) 0.8931(9) 0.096(3) Uani 1 1 d . . . . .
H21A H 0.728280 0.840295 0.807338 0.144 Uiso 1 1 calc R U . . .
H21B H 0.713002 0.878640 0.932888 0.144 Uiso 1 1 calc R U . . .
H21C H 0.579572 0.872711 0.909570 0.144 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6012(2) 0.82026(18) 0.2751(2) 0.0762(6) Uani 1 1 d . . . . .
O5 O 0.6412(8) 0.7105(6) 0.3345(8) 0.125(3) Uani 1 1 d . . . . .
O6 O 0.7177(9) 0.8253(8) 0.1660(8) 0.150(4) Uani 1 1 d . . . . .
O7 O 0.4857(10) 0.8245(8) 0.2494(11) 0.158(4) Uani 1 1 d . . . . .
O8 O 0.5750(11) 0.9157(7) 0.3425(10) 0.160(4) Uani 1 1 d . . . . .
H1W H 0.916(3) 0.549(13) 0.421(10) 0.191 Uiso 1 1 d D U . . .
H2W H 0.787(11) 0.585(13) 0.413(9) 0.191 Uiso 1 1 d D 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
Mn1 O1 1.865(4) . ?
Mn1 O2 1.892(4) . ?
Mn1 N2 1.997(5) . ?
Mn1 N1 2.013(5) . ?
Mn1 O3 2.193(5) . ?
Mn1 O4 2.326(5) . ?
S1 O3 1.504(5) . ?
S1 C20 1.759(9) . ?
S1 C21 1.763(10) . ?
Cl1 C4 1.750(7) . ?
Cl2 C16 1.738(7) . ?
N1 C7 1.273(8) . ?
N1 C8 1.489(7) . ?
N2 C13 1.280(8) . ?
N2 C12 1.458(7) . ?
O1 C1 1.340(7) . ?
O2 C19 1.329(7) . ?
O4 H1W 0.85(2) . ?
O4 H2W 0.86(2) . ?
C1 C2 1.406(9) . ?
C1 C6 1.416(8) . ?
C2 C3 1.351(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(10) . ?
C5 C6 1.405(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.455(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.540(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.516(10) . ?
C9 C10 1.520(9) . ?
C9 C12 1.531(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.443(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(9) . ?
C14 C19 1.411(9) . ?
C15 C16 1.370(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(10) . ?
C17 C18 1.361(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.407(8) . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Cl3 O7 1.363(8) . ?
Cl3 O8 1.381(8) . ?
Cl3 O6 1.418(8) . ?
Cl3 O5 1.426(7) . ?

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
O1 Mn1 O2 88.92(19) . . ?
O1 Mn1 N2 175.6(2) . . ?
O2 Mn1 N2 90.61(19) . . ?
O1 Mn1 N1 91.3(2) . . ?
O2 Mn1 N1 178.56(19) . . ?
N2 Mn1 N1 89.3(2) . . ?
O1 Mn1 O3 98.1(2) . . ?
O2 Mn1 O3 90.09(19) . . ?
N2 Mn1 O3 86.22(19) . . ?
N1 Mn1 O3 88.47(19) . . ?
O1 Mn1 O4 89.7(2) . . ?
O2 Mn1 O4 94.47(19) . . ?
N2 Mn1 O4 86.0(2) . . ?
N1 Mn1 O4 87.0(2) . . ?
O3 Mn1 O4 171.00(17) . . ?
O3 S1 C20 106.6(4) . . ?
O3 S1 C21 106.2(4) . . ?
C20 S1 C21 98.6(5) . . ?
C7 N1 C8 119.5(5) . . ?
C7 N1 Mn1 122.9(4) . . ?
C8 N1 Mn1 117.1(4) . . ?
C13 N2 C12 119.3(5) . . ?
C13 N2 Mn1 123.3(4) . . ?
C12 N2 Mn1 117.3(4) . . ?
C1 O1 Mn1 125.1(4) . . ?
C19 O2 Mn1 124.6(4) . . ?
S1 O3 Mn1 137.3(3) . . ?
Mn1 O4 H1W 114(9) . . ?
Mn1 O4 H2W 131(9) . . ?
H1W O4 H2W 106(3) . . ?
O1 C1 C2 119.3(5) . . ?
O1 C1 C6 122.6(5) . . ?
C2 C1 C6 118.1(6) . . ?
C3 C2 C1 121.3(6) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 Cl1 120.0(5) . . ?
C3 C4 Cl1 119.1(6) . . ?
C4 C5 C6 120.0(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 119.2(6) . . ?
C5 C6 C7 118.8(6) . . ?
C1 C6 C7 121.8(6) . . ?
N1 C7 C6 125.8(6) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N1 C8 C9 115.9(5) . . ?
N1 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
N1 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C11 C9 C10 110.0(7) . . ?
C11 C9 C12 109.3(6) . . ?
C10 C9 C12 106.8(6) . . ?
C11 C9 C8 108.0(6) . . ?
C10 C9 C8 109.9(6) . . ?
C12 C9 C8 112.8(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 114.2(5) . . ?
N2 C12 H12A 108.7 . . ?
C9 C12 H12A 108.7 . . ?
N2 C12 H12B 108.7 . . ?
C9 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N2 C13 C14 126.2(6) . . ?
N2 C13 H13 116.9 . . ?
C14 C13 H13 116.9 . . ?
C15 C14 C19 120.6(6) . . ?
C15 C14 C13 117.9(6) . . ?
C19 C14 C13 121.1(6) . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 Cl2 119.0(5) . . ?
C17 C16 Cl2 121.1(5) . . ?
C18 C17 C16 121.0(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
O2 C19 C18 118.8(6) . . ?
O2 C19 C14 123.7(5) . . ?
C18 C19 C14 117.4(6) . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 Cl3 O8 109.1(6) . . ?
O7 Cl3 O6 109.8(7) . . ?
O8 Cl3 O6 109.2(7) . . ?
O7 Cl3 O5 111.3(6) . . ?
O8 Cl3 O5 112.3(6) . . ?
O6 Cl3 O5 105.1(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5 O8 0.93 2.60 3.227(11) 124.8 .
C7 H7 O8 0.93 2.57 3.365(11) 144.1 2_676
C8 H8B O3 0.97 2.56 3.148(9) 119.3 .
C12 H12B O4 0.97 2.56 3.199(8) 123.0 .
C13 H13 O7 0.93 2.40 3.188(11) 141.8 2_666
C20 H20C O1 0.96 2.57 3.399(12) 144.7 .
C21 H21B Cl2 0.96 2.95 3.886(10) 165.2 1_565
O4 H1W O2 0.85(2) 1.92(3) 2.762(6) 171(12) 2_766
O4 H2W O5 0.86(2) 2.23(6) 3.044(9) 158(13) .

_refine_diff_density_max         1.900
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.157


# start Validation Reply Form
_vrf_PLAT973_3                   
;
PROBLEM: Check Calcd Positive Resid. Density on Mn1 2.05 eA-3 
RESPONSE: due to poor data - metal is definitely Mn
;
# end Validation Reply Form

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2260217'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-07-03 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            'C23 H30 Cl Mn N2 O11 S'
_chemical_formula_weight         632.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   15.4932(6)
_cell_length_b                   17.3487(7)
_cell_length_c                   12.3645(5)
_cell_angle_alpha                90
_cell_angle_beta                 123.2070(10)
_cell_angle_gamma                90
_cell_volume                     2780.69(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      3.143
_cell_measurement_theta_max      25.057

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.706
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_process_details   SADABS
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17693
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.143
_diffrn_reflns_theta_max         25.057
_diffrn_reflns_theta_full        25.057
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2534
_reflns_number_gt                2347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0947P)²+5.9178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2534
_refine_ls_number_parameters     210
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.257
_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
Mn1 Mn 0.63003(5) 0.500000 0.43568(5) 0.0387(3) Uani 1 2 d S T P A .
C1 C 0.7046(5) 0.6182(3) 0.9616(4) 0.0937(17) Uani 1 1 d . . . . .
H1A H 0.725424 0.640648 1.043445 0.140 Uiso 1 1 calc R U . . .
H1B H 0.645686 0.585750 0.932571 0.140 Uiso 1 1 calc R U . . .
H1C H 0.760295 0.588128 0.970896 0.140 Uiso 1 1 calc R U . . .
C2 C 0.6778(3) 0.6798(2) 0.8666(3) 0.0651(10) Uani 1 1 d . . . . .
H2A H 0.621838 0.710704 0.856946 0.078 Uiso 1 1 calc R U . . .
H2B H 0.736870 0.713090 0.895412 0.078 Uiso 1 1 calc R U . . .
C3 C 0.6390(2) 0.69023(17) 0.6512(3) 0.0414(7) Uani 1 1 d . . . . .
C4 C 0.6368(3) 0.76988(18) 0.6505(3) 0.0520(8) Uani 1 1 d . . . . .
H4 H 0.641384 0.795985 0.719180 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6277(3) 0.81170(19) 0.5485(4) 0.0573(9) Uani 1 1 d . . . . .
H5 H 0.625799 0.865269 0.549347 0.069 Uiso 1 1 calc R U . . .
C6 C 0.6217(2) 0.77465(19) 0.4481(3) 0.0508(8) Uani 1 1 d . . . . .
H6 H 0.616205 0.802729 0.380449 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6239(2) 0.69321(17) 0.4463(3) 0.0392(6) Uani 1 1 d . . . . .
C8 C 0.6308(2) 0.64993(15) 0.5461(3) 0.0354(6) Uani 1 1 d . . . . .
C9 C 0.6240(2) 0.65811(18) 0.3424(3) 0.0425(7) Uani 1 1 d . . . . .
H9 H 0.619926 0.691655 0.281040 0.051 Uiso 1 1 calc R U . . .
C10A C 0.6320(4) 0.5721(2) 0.2060(4) 0.0770(12) Uani 0.647(8) 1 d D U P A 1
H10A H 0.561853 0.572719 0.130580 0.092 Uiso 0.324(4) 1 calc R U P A 1
H10B H 0.668596 0.614517 0.197276 0.092 Uiso 0.324(4) 1 calc R U P A 1
C11A C 0.6807(7) 0.500000 0.2059(7) 0.056(2) Uani 0.647(8) 2 d DS TU P A 1
H11A H 0.679219 0.500000 0.125627 0.067 Uiso 0.647(8) 2 calc R U P A 1
O5A O 0.7852(5) 0.500000 0.3066(6) 0.0716(19) Uani 0.647(8) 2 d DS T P A 1
C10B C 0.6320(4) 0.5721(2) 0.2060(4) 0.0770(12) Uani 0.353(8) 1 d D . P A 2
H10C H 0.591182 0.611772 0.142983 0.092 Uiso 0.176(4) 1 calc R U P A 2
H10D H 0.702682 0.578350 0.230167 0.092 Uiso 0.176(4) 1 calc R U P A 2
C11B C 0.5964(12) 0.500000 0.1457(14) 0.067(5) Uani 0.353(8) 2 d DS T P A 2
H11B H 0.600705 0.500000 0.069513 0.080 Uiso 0.353(8) 2 calc R U P A 2
O5B O 0.4901(8) 0.500000 0.1005(7) 0.083(4) Uani 0.353(8) 2 d DS T P A 2
O4 O 0.8033(3) 0.500000 0.5475(3) 0.0665(10) Uani 1 2 d DS T P . .
S1 S 0.87006(15) 0.53465(10) 0.67291(16) 0.0572(5) Uani 0.5 1 d . . P . .
C12 C 0.8535(5) 0.500000 0.7899(5) 0.0851(19) Uani 1 2 d S T P . .
H12A H 0.847112 0.542361 0.835006 0.128 Uiso 0.5 1 calc R U P . .
H12B H 0.792126 0.469096 0.750533 0.128 Uiso 0.5 1 calc R U P . .
H12C H 0.911967 0.469096 0.849775 0.128 Uiso 0.5 1 calc R U P . .
C13 C 0.9965(5) 0.500000 0.7333(8) 0.116(3) Uani 1 2 d S T P . .
H13A H 1.042471 0.542848 0.755321 0.174 Uiso 0.5 1 calc R U P . .
H13B H 1.019480 0.469211 0.808963 0.174 Uiso 0.5 1 calc R U P . .
H13C H 0.995922 0.469211 0.668437 0.174 Uiso 0.5 1 calc R U P . .
N1 N 0.6291(2) 0.58574(15) 0.3222(2) 0.0441(6) Uani 1 1 d . . . . .
O1 O 0.64705(19) 0.64461(13) 0.7453(2) 0.0532(6) Uani 1 1 d . . . . .
O2 O 0.63065(18) 0.57390(11) 0.54839(19) 0.0445(5) Uani 1 1 d . . . . .
O3 O 0.4566(2) 0.500000 0.3073(3) 0.0446(7) Uani 1 2 d DS T P . .
Cl1 Cl 0.000000 0.70308(8) 0.000000 0.0661(4) Uani 1 2 d S T P . .
O11 O -0.0269(6) 0.6618(4) 0.0692(7) 0.204(3) Uani 1 1 d . U . . .
O12 O -0.0825(6) 0.7415(6) -0.0778(9) 0.278(4) Uani 1 1 d . U . . .
H5A H 0.801(3) 0.500000 0.384(2) 0.334 Uiso 0.647(8) 2 d DS U P A 1
H5B H 0.482745 0.500000 0.164719 0.334 Uiso 0.353(8) 2 d DS U P A 2
H3 H 0.428(6) 0.4594(6) 0.310(11) 0.334 Uiso 1 1 d D 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
Mn1 O2 1.8897(19) . ?
Mn1 O2 1.8897(19) 6_565 ?
Mn1 N1 2.040(2) 6_565 ?
Mn1 N1 2.040(2) . ?
Mn1 O4 2.248(4) . ?
Mn1 O3 2.251(3) . ?
C1 C2 1.469(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.438(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O1 1.355(4) . ?
C3 C4 1.382(4) . ?
C3 C8 1.419(4) . ?
C4 C5 1.394(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.356(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.414(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(4) . ?
C7 C9 1.423(4) . ?
C8 O2 1.319(3) . ?
C9 N1 1.291(4) . ?
C9 H9 0.9300 . ?
C10A C11A 1.461(6) . ?
C10A N1 1.482(4) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A O5A 1.401(10) . ?
C11A H11A 0.9800 . ?
O5A H5A 0.850(5) . ?
C10B C11B 1.405(8) . ?
C10B N1 1.482(4) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B O5B 1.420(15) . ?
C11B H11B 0.9800 . ?
O5B H5B 0.861(5) . ?
O4 S1 1.442(3) . ?
O4 S1 1.442(3) 6_565 ?
S1 S1 1.202(4) 6_565 ?
S1 C12 1.710(6) . ?
S1 C13 1.776(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12A 0.9600 6_565 ?
C12 H12B 0.9600 6_565 ?
C12 H12C 0.9601 6_565 ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 H13A 0.9600 6_565 ?
C13 H13B 0.9600 6_565 ?
C13 H13C 0.9600 6_565 ?
O3 H3 0.84(2) . ?
O3 H3 0.84(2) 6_565 ?
Cl1 O12 1.287(6) . ?
Cl1 O12 1.287(6) 2 ?
Cl1 O11 1.345(6) 2 ?
Cl1 O11 1.345(6) . ?

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 Mn1 O2 85.44(12) . 6_565 ?
O2 Mn1 N1 175.89(9) . 6_565 ?
O2 Mn1 N1 90.45(10) 6_565 6_565 ?
O2 Mn1 N1 90.45(10) . . ?
O2 Mn1 N1 175.89(9) 6_565 . ?
N1 Mn1 N1 93.66(14) 6_565 . ?
O2 Mn1 O4 91.40(10) . . ?
O2 Mn1 O4 91.40(10) 6_565 . ?
N1 Mn1 O4 88.82(10) 6_565 . ?
N1 Mn1 O4 88.82(10) . . ?
O2 Mn1 O3 92.41(9) . . ?
O2 Mn1 O3 92.41(9) 6_565 . ?
N1 Mn1 O3 87.63(9) 6_565 . ?
N1 Mn1 O3 87.63(9) . . ?
O4 Mn1 O3 174.81(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 108.2(3) . . ?
O1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C4 125.4(3) . . ?
O1 C3 C8 114.7(3) . . ?
C4 C3 C8 119.8(3) . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 C9 122.0(3) . . ?
C6 C7 C9 116.9(3) . . ?
O2 C8 C7 123.8(3) . . ?
O2 C8 C3 118.2(3) . . ?
C7 C8 C3 118.0(3) . . ?
N1 C9 C7 128.4(3) . . ?
N1 C9 H9 115.8 . . ?
C7 C9 H9 115.8 . . ?
C11A C10A N1 115.3(4) . . ?
C11A C10A H10A 108.4 . . ?
N1 C10A H10A 108.4 . . ?
C11A C10A H10B 108.4 . . ?
N1 C10A H10B 108.4 . . ?
H10A C10A H10B 107.5 . . ?
O5A C11A C10A 110.2(4) . 6_565 ?
O5A C11A C10A 110.2(4) . . ?
C10A C11A C10A 117.8(7) 6_565 . ?
O5A C11A H11A 105.9 . . ?
C10A C11A H11A 105.9 6_565 . ?
C10A C11A H11A 105.9 . . ?
C11A O5A H5A 119(3) . . ?
C11B C10B N1 116.4(6) . . ?
C11B C10B H10C 108.2 . . ?
N1 C10B H10C 108.2 . . ?
C11B C10B H10D 108.2 . . ?
N1 C10B H10D 108.2 . . ?
H10C C10B H10D 107.3 . . ?
C10B C11B O5B 104.0(7) . . ?
C10B C11B O5B 104.0(7) 6_565 . ?
C10B C11B H11B 107.2 . . ?
C10B C11B H11B 107.2 6_565 . ?
O5B C11B H11B 107.2 . . ?
C11B O5B H5B 110.4(10) . . ?
S1 O4 S1 49.26(18) . 6_565 ?
S1 O4 Mn1 125.0(2) . . ?
S1 O4 Mn1 125.0(2) 6_565 . ?
S1 S1 O4 65.37(9) 6_565 . ?
S1 S1 C12 69.43(10) 6_565 . ?
O4 S1 C12 114.3(2) . . ?
S1 S1 C13 70.22(9) 6_565 . ?
O4 S1 C13 106.7(3) . . ?
C12 S1 C13 99.6(3) . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C12 H12A 150.62(10) . 6_565 ?
H12A C12 H12A 99.9 . 6_565 ?
H12B C12 H12A 58.6 . 6_565 ?
H12C C12 H12A 58.6 . 6_565 ?
S1 C12 H12B 86.6(2) . 6_565 ?
H12A C12 H12B 58.5 . 6_565 ?
H12B C12 H12B 67.9 . 6_565 ?
H12C C12 H12B 163.2 . 6_565 ?
H12A C12 H12B 109.5 6_565 6_565 ?
S1 C12 H12C 86.61(19) . 6_565 ?
H12A C12 H12C 58.6 . 6_565 ?
H12B C12 H12C 163.2 . 6_565 ?
H12C C12 H12C 67.9 . 6_565 ?
H12A C12 H12C 109.5 6_565 6_565 ?
H12B C12 H12C 109.5 6_565 6_565 ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C13 H13A 149.04(9) . 6_565 ?
H13A C13 H13A 101.5 . 6_565 ?
H13B C13 H13A 58.1 . 6_565 ?
H13C C13 H13A 58.1 . 6_565 ?
S1 C13 H13B 87.5(2) . 6_565 ?
H13A C13 H13B 58.1 . 6_565 ?
H13B C13 H13B 67.6 . 6_565 ?
H13C C13 H13B 162.3 . 6_565 ?
H13A C13 H13B 109.5 6_565 6_565 ?
S1 C13 H13C 87.5(2) . 6_565 ?
H13A C13 H13C 58.1 . 6_565 ?
H13B C13 H13C 162.3 . 6_565 ?
H13C C13 H13C 67.6 . 6_565 ?
H13A C13 H13C 109.5 6_565 6_565 ?
H13B C13 H13C 109.5 6_565 6_565 ?
C9 N1 C10B 112.4(3) . . ?
C9 N1 C10A 112.4(3) . . ?
C9 N1 Mn1 123.7(2) . . ?
C10B N1 Mn1 123.9(2) . . ?
C10A N1 Mn1 123.9(2) . . ?
C3 O1 C2 118.0(3) . . ?
C8 O2 Mn1 131.43(18) . . ?
Mn1 O3 H3 115(6) . . ?
Mn1 O3 H3 115(6) . 6_565 ?
H3 O3 H3 113(5) . 6_565 ?
O12 Cl1 O12 117.6(11) . 2 ?
O12 Cl1 O11 109.1(6) . 2 ?
O12 Cl1 O11 103.0(4) 2 2 ?
O12 Cl1 O11 103.0(4) . . ?
O12 Cl1 O11 109.1(6) 2 . ?
O11 Cl1 O11 115.7(7) 2 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B O5B 0.96 2.42 3.371(9) 169.9 5_666
C9 H9 O12 0.93 2.53 3.441(7) 166.6 7_565
C11B H11B O5B 0.98 1.78 2.568(16) 135.3 5_665
C12 H12B O2 0.96 2.49 3.345(6) 147.9 6_565
O3 H3 O1 0.84(2) 2.05(4) 2.855(3) 159(10) 5_666
O3 H3 O2 0.84(2) 2.44(7) 3.049(3) 130(7) 5_666
C1 H1B O5B 0.96 2.42 3.371(9) 169.9 5_666
C9 H9 O12 0.93 2.53 3.441(7) 166.6 7_565
C11B H11B O5B 0.98 1.78 2.568(16) 135.3 5_665
O5B H5B O3 0.861(5) 2.014(3) 2.874(5) 176.7(7) .
O5A H5A O4 0.850(5) 2.000(5) 2.835(6) 167(4) .
C12 H12B O2 0.96 2.49 3.345(6) 147.9 6_565
O3 H3 O1 0.84(2) 2.05(4) 2.855(3) 159(10) 5_666
O3 H3 O2 0.84(2) 2.44(7) 3.049(3) 130(7) 5_666

_refine_diff_density_max         0.895
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.069

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2260215'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-07-03 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            'C42 H58 Cl2 Mn2 N4 O21'
_chemical_formula_weight         1135.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 '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'

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

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

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

_cell_length_a                   29.4946(9)
_cell_length_b                   7.7686(2)
_cell_length_c                   25.9950(8)
_cell_angle_alpha                90
_cell_angle_beta                 120.7810(10)
_cell_angle_gamma                90
_cell_volume                     5117.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      3.145
_cell_measurement_theta_max      25.060

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             2352.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.678
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31809
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.145
_diffrn_reflns_theta_max         25.060
_diffrn_reflns_theta_full        25.060
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4539
_reflns_number_gt                4002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1104P)²+20.7731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4505
_refine_ls_number_parameters     334
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1911
_refine_ls_wR_factor_gt          0.1847
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.004
_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
Mn1 Mn 0.68315(2) 0.31786(6) 0.69904(2) 0.0266(2) Uani 1 1 d . . . . .
N1 N 0.64208(12) 0.3075(4) 0.60854(13) 0.0332(7) Uani 1 1 d . . . . .
N2 N 0.61749(12) 0.2943(4) 0.70548(14) 0.0362(7) Uani 1 1 d . . . . .
O1 O 0.74646(10) 0.3383(3) 0.69723(11) 0.0330(6) Uani 1 1 d . . . . .
O2 O 0.72530(10) 0.3316(3) 0.78356(11) 0.0348(6) Uani 1 1 d . . . . .
O3 O 0.68907(10) 0.0311(3) 0.70092(11) 0.0376(6) Uani 1 1 d D . . . .
O4 O 0.66803(12) 0.5998(3) 0.68673(12) 0.0407(6) Uani 1 1 d D . . . .
O5 O 0.84644(10) 0.2866(4) 0.73243(12) 0.0424(6) Uani 1 1 d . . . . .
O6 O 0.80729(11) 0.2823(4) 0.89049(12) 0.0476(7) Uani 1 1 d . . . . .
C1 C 0.90120(17) 0.2742(7) 0.7515(2) 0.0596(12) Uani 1 1 d . . . . .
H1A H 0.922025 0.310622 0.792483 0.089 Uiso 1 1 calc R U . . .
H1B H 0.909674 0.157077 0.748078 0.089 Uiso 1 1 calc R U . . .
H1C H 0.908663 0.346637 0.726833 0.089 Uiso 1 1 calc R U . . .
C2 C 0.81020(15) 0.2393(5) 0.67431(17) 0.0359(8) Uani 1 1 d . . . . .
C3 C 0.82263(18) 0.1703(5) 0.6345(2) 0.0452(10) Uani 1 1 d . . . . .
H3 H 0.857719 0.149527 0.646466 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7828(2) 0.1309(6) 0.5762(2) 0.0535(11) Uani 1 1 d . . . . .
H4 H 0.791543 0.084838 0.549350 0.064 Uiso 1 1 calc R U . . .
C5 C 0.73134(19) 0.1598(5) 0.55846(19) 0.0467(10) Uani 1 1 d . . . . .
H5 H 0.705113 0.135517 0.519283 0.056 Uiso 1 1 calc R U . . .
C6 C 0.71740(16) 0.2266(5) 0.59922(16) 0.0358(8) Uani 1 1 d . . . . .
C7 C 0.75717(14) 0.2679(4) 0.65775(15) 0.0310(7) Uani 1 1 d . . . . .
C8 C 0.66285(15) 0.2633(5) 0.57757(16) 0.0374(8) Uani 1 1 d . . . . .
H8 H 0.639976 0.254020 0.536454 0.045 Uiso 1 1 calc R U . . .
C9 C 0.58567(15) 0.3571(6) 0.57398(17) 0.0448(9) Uani 1 1 d . . . . .
H9A H 0.571912 0.331759 0.532008 0.054 Uiso 1 1 calc R U . . .
H9B H 0.582860 0.480338 0.577681 0.054 Uiso 1 1 calc R U . . .
C10 C 0.55177(15) 0.2654(6) 0.59421(19) 0.0459(10) Uani 1 1 d . . . . .
C11 C 0.55795(19) 0.0717(6) 0.5944(2) 0.0677(15) Uani 1 1 d . . . . .
H11A H 0.536160 0.017753 0.607302 0.102 Uiso 1 1 calc R U . . .
H11B H 0.547409 0.033208 0.554712 0.102 Uiso 1 1 calc R U . . .
H11C H 0.594179 0.041302 0.621271 0.102 Uiso 1 1 calc R U . . .
C12 C 0.49365(18) 0.3135(7) 0.5487(2) 0.0657(14) Uani 1 1 d . . . . .
H12A H 0.489450 0.436103 0.548370 0.099 Uiso 1 1 calc R U . . .
H12B H 0.484613 0.275169 0.509485 0.099 Uiso 1 1 calc R U . . .
H12C H 0.470889 0.258976 0.560121 0.099 Uiso 1 1 calc R U . . .
C13 C 0.56392(16) 0.3352(6) 0.6549(2) 0.0502(11) Uani 1 1 d . . . . .
H13A H 0.559716 0.459320 0.651908 0.060 Uiso 1 1 calc R U . . .
H13B H 0.538138 0.289198 0.663811 0.060 Uiso 1 1 calc R U . . .
C14 C 0.61976(16) 0.2482(5) 0.75471(18) 0.0405(9) Uani 1 1 d . . . . .
H14 H 0.587514 0.232787 0.752421 0.049 Uiso 1 1 calc R U . . .
C15 C 0.66548(16) 0.2184(5) 0.81179(17) 0.0378(8) Uani 1 1 d . . . . .
C16 C 0.6586(2) 0.1517(6) 0.8582(2) 0.0523(11) Uani 1 1 d . . . . .
H16 H 0.624953 0.125245 0.850436 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7009(2) 0.1264(6) 0.9138(2) 0.0603(13) Uani 1 1 d . . . . .
H17 H 0.695951 0.080823 0.943664 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7518(2) 0.1679(5) 0.92680(19) 0.0500(11) Uani 1 1 d . . . . .
H18 H 0.780483 0.149977 0.965087 0.060 Uiso 1 1 calc R U . . .
C19 C 0.75921(16) 0.2355(5) 0.88280(16) 0.0379(8) Uani 1 1 d . . . . .
C20 C 0.71617(15) 0.2620(5) 0.82434(15) 0.0321(8) Uani 1 1 d . . . . .
C21 C 0.85244(19) 0.2748(8) 0.9498(2) 0.0625(13) Uani 1 1 d . . . . .
H21A H 0.883233 0.310423 0.948995 0.094 Uiso 1 1 calc R U . . .
H21B H 0.847165 0.349918 0.975606 0.094 Uiso 1 1 calc R U . . .
H21C H 0.857183 0.158937 0.964570 0.094 Uiso 1 1 calc R U . . .
Cl1 Cl 0.56174(6) 0.2295(4) 0.40177(7) 0.1026(7) Uani 1 1 d D . . . .
O7 O 0.5922(4) 0.0885(12) 0.4284(4) 0.224(4) Uani 1 1 d D U . . .
O8 O 0.5986(2) 0.3742(10) 0.4288(3) 0.144(2) Uani 1 1 d D U . . .
O9 O 0.5210(3) 0.2598(10) 0.4128(4) 0.150(3) Uani 1 1 d D U . . .
O10 O 0.5409(4) 0.2339(13) 0.3403(3) 0.191(3) Uani 1 1 d D U . . .
O1W O 0.5357(9) 0.438(3) 0.7901(10) 0.110(6) Uiso 0.25 1 d . . P . .
O2W O 0.500000 0.080(3) 0.750000 0.148(6) Uiso 0.5 2 d S . P . .
H3W H 0.669(4) 0.666(9) 0.714(3) 0.178 Uiso 1 1 d D U . . .
H4W H 0.683(4) 0.655(10) 0.671(4) 0.178 Uiso 1 1 d D U . . .
H2W H 0.716(2) 0.004(13) 0.699(4) 0.178 Uiso 1 1 d D U . . .
H1W H 0.695(3) -0.011(12) 0.734(2) 0.178 Uiso 1 1 d D 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
Mn1 O2 1.894(2) . ?
Mn1 O1 1.898(2) . ?
Mn1 N1 2.023(3) . ?
Mn1 N2 2.036(3) . ?
Mn1 O4 2.225(3) . ?
Mn1 O3 2.233(3) . ?
N1 C8 1.283(5) . ?
N1 C9 1.481(5) . ?
N2 C14 1.297(5) . ?
N2 C13 1.484(5) . ?
O1 C7 1.336(4) . ?
O2 C20 1.334(4) . ?
O3 H2W 0.85(2) . ?
O3 H1W 0.85(2) . ?
O4 H3W 0.85(2) . ?
O4 H4W 0.85(2) . ?
O5 C2 1.381(5) . ?
O5 C1 1.430(5) . ?
O6 C19 1.376(5) . ?
O6 C21 1.433(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.371(6) . ?
C2 C7 1.411(5) . ?
C3 C4 1.396(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(5) . ?
C6 C8 1.435(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.524(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.516(7) . ?
C10 C13 1.527(6) . ?
C10 C12 1.550(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.423(6) . ?
C14 H14 0.9300 . ?
C15 C20 1.399(5) . ?
C15 C16 1.419(5) . ?
C16 C17 1.355(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.410(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Cl1 O7 1.360(8) . ?
Cl1 O10 1.387(7) . ?
Cl1 O9 1.393(5) . ?
Cl1 O8 1.469(6) . ?

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 Mn1 O1 87.37(10) . . ?
O2 Mn1 N1 176.49(11) . . ?
O1 Mn1 N1 89.19(12) . . ?
O2 Mn1 N2 89.82(12) . . ?
O1 Mn1 N2 177.14(11) . . ?
N1 Mn1 N2 93.63(13) . . ?
O2 Mn1 O4 94.33(11) . . ?
O1 Mn1 O4 92.37(11) . . ?
N1 Mn1 O4 85.13(11) . . ?
N2 Mn1 O4 88.35(12) . . ?
O2 Mn1 O3 91.91(10) . . ?
O1 Mn1 O3 90.99(10) . . ?
N1 Mn1 O3 88.82(11) . . ?
N2 Mn1 O3 88.59(11) . . ?
O4 Mn1 O3 173.04(10) . . ?
C8 N1 C9 116.0(3) . . ?
C8 N1 Mn1 123.1(3) . . ?
C9 N1 Mn1 120.9(3) . . ?
C14 N2 C13 115.3(3) . . ?
C14 N2 Mn1 122.3(3) . . ?
C13 N2 Mn1 122.3(3) . . ?
C7 O1 Mn1 127.4(2) . . ?
C20 O2 Mn1 128.3(2) . . ?
Mn1 O3 H2W 108(7) . . ?
Mn1 O3 H1W 113(7) . . ?
H2W O3 H1W 105(3) . . ?
Mn1 O4 H3W 124(6) . . ?
Mn1 O4 H4W 117(6) . . ?
H3W O4 H4W 105(3) . . ?
C2 O5 C1 117.8(3) . . ?
C19 O6 C21 117.8(4) . . ?
O5 C1 H1A 109.5 . . ?
O5 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O5 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O5 125.0(4) . . ?
C3 C2 C7 120.9(4) . . ?
O5 C2 C7 114.1(3) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 C8 121.8(3) . . ?
C5 C6 C8 118.4(4) . . ?
O1 C7 C6 122.1(3) . . ?
O1 C7 C2 119.4(3) . . ?
C6 C7 C2 118.4(3) . . ?
N1 C8 C6 127.3(3) . . ?
N1 C8 H8 116.3 . . ?
C6 C8 H8 116.3 . . ?
N1 C9 C10 113.6(3) . . ?
N1 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 111.5(4) . . ?
C11 C10 C13 112.7(4) . . ?
C9 C10 C13 110.0(4) . . ?
C11 C10 C12 109.0(4) . . ?
C9 C10 C12 106.8(4) . . ?
C13 C10 C12 106.6(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C10 114.8(3) . . ?
N2 C13 H13A 108.6 . . ?
C10 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
C10 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
N2 C14 C15 128.1(4) . . ?
N2 C14 H14 116.0 . . ?
C15 C14 H14 116.0 . . ?
C20 C15 C16 119.3(4) . . ?
C20 C15 C14 122.2(3) . . ?
C16 C15 C14 118.3(4) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 O6 124.9(4) . . ?
C18 C19 C20 120.9(4) . . ?
O6 C19 C20 114.2(3) . . ?
O2 C20 C15 122.6(3) . . ?
O2 C20 C19 118.6(3) . . ?
C15 C20 C19 118.8(3) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 Cl1 O10 113.2(6) . . ?
O7 Cl1 O9 116.5(6) . . ?
O10 Cl1 O9 108.3(5) . . ?
O7 Cl1 O8 103.8(5) . . ?
O10 Cl1 O8 108.4(5) . . ?
O9 Cl1 O8 106.1(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 O8 0.93 2.59 3.433(8) 151.4 .
C8 H8 O8 0.93 2.59 3.433(8) 151.4 .
O4 H3W O5 0.85(2) 1.93(3) 2.761(4) 164(10) 4_656
O4 H4W O6 0.85(2) 2.03(4) 2.840(4) 160(11) 4_656
O3 H2W O2 0.85(2) 2.05(5) 2.811(4) 149(9) 4_646
O3 H2W O6 0.85(2) 2.68(9) 3.107(4) 113(8) 4_646
O3 H1W O1 0.85(2) 2.10(6) 2.778(3) 137(7) 4_646
O3 H1W O5 0.85(2) 2.41(7) 3.092(4) 138(8) 4_646

_refine_diff_density_max         1.162
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.089


# start Validation Reply Form
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact O1W ..O1W . 2.07 Ang. 
RESPONSE: atoms have 50% occupancy
;
# end Validation Reply Form

