# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mn_ag
_database_code_depnum_ccdc_archive 'CCDC 1889830'
loop_
_audit_author_name
_audit_author_address
'Arpan Das'
;JRF
India
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H25 Mn N3 O3, Cl O4'
_chemical_formula_sum            'C31 H25 Cl Mn N3 O7'
_chemical_formula_weight         641.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Mn Ag Cl'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1071(11)
_cell_length_b                   15.4146(7)
_cell_length_c                   14.1647(10)
_cell_angle_alpha                90
_cell_angle_beta                 118.719(10)
_cell_angle_gamma                90
_cell_volume                     2701.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5787
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      24.9960
_cell_measurement_theta_min      2.8020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10772
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.643
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00   19.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.7617  -77.0000   30.0000 132

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   72.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1679  -77.0000  120.0000 132

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   57.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1679   57.0000 -150.0000 68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0285886000
_diffrn_orient_matrix_UB_12      0.0040281000
_diffrn_orient_matrix_UB_13      0.0294565000
_diffrn_orient_matrix_UB_21      -0.0488109000
_diffrn_orient_matrix_UB_22      0.0063178000
_diffrn_orient_matrix_UB_23      -0.0487256000
_diffrn_orient_matrix_UB_31      -0.0092549000
_diffrn_orient_matrix_UB_32      -0.0454404000
_diffrn_orient_matrix_UB_33      -0.0041585000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4284
_reflns_number_total             4707
_reflns_odcompleteness_completeness 91.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+2.9806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1280
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C25(H25)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Mn01 Mn 0.59546(3) 0.54639(2) 0.61421(3) 0.01379(15) Uani 1 1 d . . . . .
O1 O 0.56007(14) 0.42957(11) 0.56772(14) 0.0149(4) Uani 1 1 d . . . . .
O2 O 0.49752(15) 0.55004(11) 0.66873(14) 0.0157(4) Uani 1 1 d . . . . .
O3 O 0.71899(15) 0.49697(12) 0.77451(14) 0.0199(4) Uani 1 1 d . . . . .
N1 N 0.69769(17) 0.54837(13) 0.55853(16) 0.0134(4) Uani 1 1 d . . . . .
N2 N 0.61529(17) 0.67188(14) 0.63013(16) 0.0152(5) Uani 1 1 d . . . . .
N3 N 0.74737(19) 0.43982(14) 0.93414(17) 0.0209(5) Uani 1 1 d . . . . .
C1 C 0.6317(2) 0.37147(16) 0.57196(18) 0.0153(5) Uani 1 1 d . . . . .
C2 C 0.6146(2) 0.28451(17) 0.59267(19) 0.0171(5) Uani 1 1 d . . . . .
H2 H 0.5599 0.2721 0.6094 0.021 Uiso 1 1 calc R . . . .
C3 C 0.6771(2) 0.21861(17) 0.5885(2) 0.0190(6) Uani 1 1 d . . . . .
H3 H 0.6660 0.1623 0.6047 0.023 Uiso 1 1 calc R . . . .
C4 C 0.7587(2) 0.23497(16) 0.55969(19) 0.0168(5) Uani 1 1 d . . . . .
C5 C 0.8184(2) 0.16728(18) 0.5462(2) 0.0214(6) Uani 1 1 d . . . . .
H5 H 0.8055 0.1103 0.5585 0.026 Uiso 1 1 calc R . . . .
C6 C 0.8955(2) 0.18371(18) 0.5153(2) 0.0219(6) Uani 1 1 d . . . . .
H6 H 0.9332 0.1381 0.5057 0.026 Uiso 1 1 calc R . . . .
C7 C 0.9168(2) 0.26901(18) 0.49842(19) 0.0194(6) Uani 1 1 d . . . . .
H7 H 0.9686 0.2801 0.4771 0.023 Uiso 1 1 calc R . . . .
C8 C 0.8610(2) 0.33785(17) 0.51320(19) 0.0171(5) Uani 1 1 d . . . . .
C9 C 0.8815(2) 0.42561(17) 0.4951(2) 0.0178(5) Uani 1 1 d . . . . .
H9 H 0.9334 0.4364 0.4740 0.021 Uiso 1 1 calc R . . . .
C10 C 0.8276(2) 0.49310(17) 0.5078(2) 0.0179(5) Uani 1 1 d . . . . .
H10 H 0.8436 0.5490 0.4951 0.021 Uiso 1 1 calc R . . . .
C11 C 0.7458(2) 0.48121(16) 0.54058(18) 0.0148(5) Uani 1 1 d . . . . .
C12 C 0.7197(2) 0.39245(16) 0.55490(19) 0.0144(5) Uani 1 1 d . . . . .
C13 C 0.4563(2) 0.61590(17) 0.69479(19) 0.0167(5) Uani 1 1 d . . . . .
C14 C 0.3782(2) 0.59459(18) 0.7276(2) 0.0193(6) Uani 1 1 d . . . . .
H14 H 0.3627 0.5366 0.7324 0.023 Uiso 1 1 calc R . . . .
C15 C 0.3257(2) 0.65747(19) 0.7519(2) 0.0212(6) Uani 1 1 d . . . . .
H15 H 0.2729 0.6420 0.7702 0.025 Uiso 1 1 calc R . . . .
C16 C 0.3507(2) 0.74638(18) 0.7496(2) 0.0208(6) Uani 1 1 d . . . . .
C17 C 0.2972(2) 0.81226(19) 0.7752(2) 0.0251(6) Uani 1 1 d . . . . .
H17 H 0.2429 0.7975 0.7917 0.030 Uiso 1 1 calc R . . . .
C18 C 0.3247(2) 0.89816(19) 0.7759(2) 0.0269(6) Uani 1 1 d . . . . .
H18 H 0.2887 0.9410 0.7927 0.032 Uiso 1 1 calc R . . . .
C19 C 0.4056(2) 0.92102(18) 0.7517(2) 0.0232(6) Uani 1 1 d . . . . .
H19 H 0.4241 0.9791 0.7532 0.028 Uiso 1 1 calc R . . . .
C20 C 0.4597(2) 0.85785(17) 0.72495(19) 0.0196(6) Uani 1 1 d . . . . .
C21 C 0.5460(2) 0.87963(17) 0.7040(2) 0.0187(6) Uani 1 1 d . . . . .
H21 H 0.5671 0.9373 0.7090 0.022 Uiso 1 1 calc R . . . .
C22 C 0.5980(2) 0.81922(17) 0.6770(2) 0.0184(6) Uani 1 1 d . . . . .
H22 H 0.6548 0.8364 0.6656 0.022 Uiso 1 1 calc R . . . .
C23 C 0.5682(2) 0.72883(17) 0.66528(18) 0.0156(5) Uani 1 1 d . . . . .
C24 C 0.4856(2) 0.70358(16) 0.69324(19) 0.0154(5) Uani 1 1 d . . . . .
C25 C 0.6871(2) 0.45638(16) 0.8300(2) 0.0188(6) Uani 1 1 d . . . . .
H25 H 0.6162 0.4363 0.7960 0.023 Uiso 1 1 calc R . . . .
C26 C 0.7008(3) 0.4007(2) 0.9960(2) 0.0300(7) Uani 1 1 d . . . . .
H26A H 0.6973 0.4431 1.0439 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.7450 0.3529 1.0371 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.6292 0.3802 0.9479 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.8592(2) 0.46946(19) 0.9934(2) 0.0265(6) Uani 1 1 d . . . . .
H27A H 0.8819 0.4906 0.9437 0.040 Uiso 1 1 calc GR . . . .
H27B H 0.9047 0.4220 1.0339 0.040 Uiso 1 1 calc GR . . . .
H27C H 0.8645 0.5152 1.0417 0.040 Uiso 1 1 calc GR . . . .
C28 C 0.7072(2) 0.63709(16) 0.5260(2) 0.0194(6) Uani 1 1 d . . . . .
H28A H 0.6509 0.6474 0.4527 0.023 Uiso 1 1 calc R . . . .
H28B H 0.7766 0.6441 0.5283 0.023 Uiso 1 1 calc R . . . .
C29 C 0.6970(2) 0.70211(17) 0.6010(2) 0.0185(5) Uani 1 1 d . . . . .
H29A H 0.7662 0.7087 0.6655 0.022 Uiso 1 1 calc R . . . .
H29B H 0.6759 0.7582 0.5659 0.022 Uiso 1 1 calc R . . . .
C30 C 0.7807(2) 0.32224(16) 0.54324(19) 0.0167(5) Uani 1 1 d . . . . .
C31 C 0.4318(2) 0.76876(17) 0.72213(19) 0.0181(6) Uani 1 1 d . . . . .
Cl1 Cl 1.01261(5) 0.68117(4) 0.74127(5) 0.01909(18) Uani 1 1 d . . . . .
O4 O 1.07410(19) 0.63081(14) 0.70491(18) 0.0336(5) Uani 1 1 d . . . . .
O5 O 1.08631(19) 0.72672(15) 0.83718(18) 0.0406(6) Uani 1 1 d . . . . .
O6 O 0.94662(18) 0.74197(16) 0.65964(19) 0.0410(6) Uani 1 1 d . . . . .
O7 O 0.94615(16) 0.62489(13) 0.76596(17) 0.0286(5) 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
Mn01 O1 2.4816(18) 3_666 ?
Mn01 O1 1.8999(18) . ?
Mn01 O2 1.8800(17) . ?
Mn01 O3 2.2294(18) . ?
Mn01 N1 1.948(2) . ?
Mn01 N2 1.952(2) . ?
O1 Mn01 2.4816(18) 3_666 ?
O1 C1 1.330(3) . ?
O2 C13 1.308(3) . ?
O3 C25 1.245(3) . ?
N1 C11 1.328(3) . ?
N1 C28 1.470(3) . ?
N2 C23 1.334(3) . ?
N2 C29 1.474(3) . ?
N3 C25 1.327(3) . ?
N3 C26 1.455(4) . ?
N3 C27 1.459(4) . ?
C1 C2 1.417(4) . ?
C1 C12 1.411(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.416(4) . ?
C4 C5 1.410(4) . ?
C4 C30 1.425(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(4) . ?
C8 C9 1.432(4) . ?
C8 C30 1.408(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.350(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.448(4) . ?
C11 C12 1.456(3) . ?
C12 C30 1.441(4) . ?
C13 C14 1.425(4) . ?
C13 C24 1.417(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.420(4) . ?
C16 C17 1.413(4) . ?
C16 C31 1.417(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.397(4) . ?
C20 C21 1.424(4) . ?
C20 C31 1.424(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.349(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.442(4) . ?
C23 C24 1.452(4) . ?
C24 C31 1.432(4) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.518(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
Cl1 O4 1.432(2) . ?
Cl1 O5 1.436(2) . ?
Cl1 O6 1.431(2) . ?
Cl1 O7 1.438(2) . ?

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 Mn01 O1 80.07(7) . 3_666 ?
O1 Mn01 O3 88.61(7) . . ?
O1 Mn01 N1 89.83(8) . . ?
O1 Mn01 N2 168.10(8) . . ?
O2 Mn01 O1 87.96(7) . 3_666 ?
O2 Mn01 O1 92.76(7) . . ?
O2 Mn01 O3 87.76(7) . . ?
O2 Mn01 N1 177.37(8) . . ?
O2 Mn01 N2 90.90(8) . . ?
O3 Mn01 O1 167.69(6) . 3_666 ?
N1 Mn01 O1 91.97(7) . 3_666 ?
N1 Mn01 O3 92.83(8) . . ?
N1 Mn01 N2 86.47(9) . . ?
N2 Mn01 O1 88.75(7) . 3_666 ?
N2 Mn01 O3 102.85(8) . . ?
Mn01 O1 Mn01 99.92(7) . 3_666 ?
C1 O1 Mn01 114.89(14) . 3_666 ?
C1 O1 Mn01 123.73(16) . . ?
C13 O2 Mn01 130.78(16) . . ?
C25 O3 Mn01 118.14(17) . . ?
C11 N1 Mn01 127.70(17) . . ?
C11 N1 C28 122.2(2) . . ?
C28 N1 Mn01 109.80(15) . . ?
C23 N2 Mn01 128.76(18) . . ?
C23 N2 C29 119.6(2) . . ?
C29 N2 Mn01 111.65(16) . . ?
C25 N3 C26 121.1(2) . . ?
C25 N3 C27 121.2(2) . . ?
C26 N3 C27 117.4(2) . . ?
O1 C1 C2 116.4(2) . . ?
O1 C1 C12 123.3(2) . . ?
C12 C1 C2 120.2(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C30 119.1(2) . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 C30 119.0(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 C30 120.6(2) . . ?
C30 C8 C9 118.5(2) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.1(2) . . ?
C11 C10 H10 119.0 . . ?
N1 C11 C10 121.5(2) . . ?
N1 C11 C12 121.2(2) . . ?
C10 C11 C12 117.3(2) . . ?
C1 C12 C11 122.8(2) . . ?
C1 C12 C30 118.1(2) . . ?
C30 C12 C11 118.9(2) . . ?
O2 C13 C14 115.5(2) . . ?
O2 C13 C24 124.3(2) . . ?
C24 C13 C14 120.2(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 C31 119.8(3) . . ?
C31 C16 C15 118.9(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 121.7(3) . . ?
C19 C20 C31 120.0(3) . . ?
C31 C20 C21 118.3(2) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.1(2) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.1(2) . . ?
C23 C22 H22 118.9 . . ?
N2 C23 C22 120.6(2) . . ?
N2 C23 C24 122.3(2) . . ?
C22 C23 C24 117.1(2) . . ?
C13 C24 C23 122.6(2) . . ?
C13 C24 C31 117.8(2) . . ?
C31 C24 C23 119.6(2) . . ?
O3 C25 N3 124.4(3) . . ?
O3 C25 H25 117.8 . . ?
N3 C25 H25 117.8 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 H28A 109.7 . . ?
N1 C28 H28B 109.7 . . ?
N1 C28 C29 109.9(2) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
N2 C29 C28 109.7(2) . . ?
N2 C29 H29A 109.7 . . ?
N2 C29 H29B 109.7 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C4 C30 C12 120.1(2) . . ?
C8 C30 C4 118.7(2) . . ?
C8 C30 C12 121.2(2) . . ?
C16 C31 C20 118.4(2) . . ?
C16 C31 C24 121.1(2) . . ?
C20 C31 C24 120.5(2) . . ?
O4 Cl1 O5 108.49(14) . . ?
O4 Cl1 O7 109.80(13) . . ?
O5 Cl1 O7 108.97(13) . . ?
O6 Cl1 O4 109.62(14) . . ?
O6 Cl1 O5 109.78(15) . . ?
O6 Cl1 O7 110.15(13) . . ?

_olex2_date_sample_data_collection 2018-06-09
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mn_otbu
_database_code_depnum_ccdc_archive 'CCDC 1889831'
loop_
_audit_author_name
_audit_author_address
'Arpan Das'
;JRF
India
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 Cl Mn N2 O2'
_chemical_formula_sum            'C28 H18 Cl Mn N2 O2'
_chemical_formula_weight         504.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Mn'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0980(10)
_cell_length_b                   11.6602(7)
_cell_length_c                   18.3347(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.276(7)
_cell_angle_gamma                90
_cell_volume                     2092.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2638
_cell_measurement_temperature    103(5)
_cell_measurement_theta_max      24.9730
_cell_measurement_theta_min      2.0800
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5615
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.114
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      103(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -94.00  -58.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.7617  178.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega   -9.00   70.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1679  -99.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00   81.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1679   19.0000  -90.0000 104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0247880000
_diffrn_orient_matrix_UB_12      0.0563420000
_diffrn_orient_matrix_UB_13      -0.0027507000
_diffrn_orient_matrix_UB_21      0.0648579000
_diffrn_orient_matrix_UB_22      -0.0225101000
_diffrn_orient_matrix_UB_23      -0.0006651000
_diffrn_orient_matrix_UB_31      -0.0207332000
_diffrn_orient_matrix_UB_32      -0.0034274000
_diffrn_orient_matrix_UB_33      -0.0398725000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2781
_reflns_number_total             3647
_reflns_odcompleteness_completeness 91.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0917P)²+0.2591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C27(H27), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Mn1 Mn 0.67541(7) 0.39176(4) 0.53709(3) 0.0212(3) Uani 1 1 d . . . . .
Cl1 Cl 0.81406(13) 0.22373(8) 0.53658(5) 0.0307(3) Uani 1 1 d . . . . .
O1 O 0.7700(3) 0.4989(2) 0.49265(12) 0.0282(8) Uani 1 1 d . . . . .
O2 O 0.7599(3) 0.4580(2) 0.63091(12) 0.0270(7) Uani 1 1 d . . . . .
N1 N 0.5488(4) 0.3625(3) 0.43956(15) 0.0220(8) Uani 1 1 d . . . . .
N2 N 0.5372(4) 0.3222(2) 0.58116(15) 0.0207(8) Uani 1 1 d . . . . .
C1 C 0.7729(5) 0.5090(3) 0.42188(19) 0.0248(11) Uani 1 1 d . . . . .
C2 C 0.8809(5) 0.5791(3) 0.4084(2) 0.0294(12) Uani 1 1 d . . . . .
H2 H 0.9420 0.6133 0.4489 0.035 Uiso 1 1 calc R . . . .
C3 C 0.8958(6) 0.5966(3) 0.3371(2) 0.0290(11) Uani 1 1 d . . . . .
H3 H 0.9674 0.6417 0.3298 0.035 Uiso 1 1 calc R . . . .
C4 C 0.8036(5) 0.5470(3) 0.27428(19) 0.0241(10) Uani 1 1 d . . . . .
C5 C 0.8145(6) 0.5665(3) 0.1998(2) 0.0338(12) Uani 1 1 d . . . . .
H5 H 0.8839 0.6136 0.1918 0.041 Uiso 1 1 calc R . . . .
C6 C 0.7247(6) 0.5173(4) 0.1390(2) 0.0334(12) Uani 1 1 d . . . . .
H6 H 0.7340 0.5307 0.0905 0.040 Uiso 1 1 calc R . . . .
C7 C 0.6206(6) 0.4480(3) 0.15049(19) 0.0313(12) Uani 1 1 d . . . . .
H7 H 0.5606 0.4142 0.1094 0.038 Uiso 1 1 calc R . . . .
C8 C 0.6039(5) 0.4277(3) 0.22302(19) 0.0262(11) Uani 1 1 d . . . . .
C9 C 0.6956(5) 0.4774(3) 0.28622(18) 0.0228(10) Uani 1 1 d . . . . .
C10 C 0.4917(5) 0.3626(3) 0.23495(18) 0.0235(10) Uani 1 1 d . . . . .
H10 H 0.4297 0.3316 0.1935 0.028 Uiso 1 1 calc R . . . .
C11 C 0.4719(5) 0.3441(3) 0.30472(18) 0.0239(10) Uani 1 1 d . . . . .
H11 H 0.3958 0.3028 0.3097 0.029 Uiso 1 1 calc R . . . .
C12 C 0.5674(5) 0.3876(3) 0.37152(19) 0.0210(10) Uani 1 1 d . . . . .
C13 C 0.6800(5) 0.4557(3) 0.36119(18) 0.0228(10) Uani 1 1 d . . . . .
C14 C 0.4304(6) 0.2956(4) 0.4449(2) 0.0365(12) Uani 1 1 d . . . . .
H14A H 0.4239 0.2285 0.4130 0.044 Uiso 1 1 calc R . . . .
H14B H 0.3487 0.3412 0.4265 0.044 Uiso 1 1 calc R . . . .
C15 C 0.4365(6) 0.2574(3) 0.5247(2) 0.0349(13) Uani 1 1 d . . . . .
H15A H 0.3470 0.2669 0.5345 0.042 Uiso 1 1 calc R . . . .
H15B H 0.4595 0.1766 0.5296 0.042 Uiso 1 1 calc R . . . .
C16 C 0.5370(5) 0.3122(3) 0.65379(18) 0.0190(9) Uani 1 1 d . . . . .
C17 C 0.4353(5) 0.2444(3) 0.6759(2) 0.0265(11) Uani 1 1 d . . . . .
H17 H 0.3708 0.2058 0.6391 0.032 Uiso 1 1 calc R . . . .
C18 C 0.4303(6) 0.2347(3) 0.7490(2) 0.0291(11) Uani 1 1 d . . . . .
H18 H 0.3631 0.1889 0.7608 0.035 Uiso 1 1 calc R . . . .
C19 C 0.5252(5) 0.2930(3) 0.80858(19) 0.0257(11) Uani 1 1 d . . . . .
C20 C 0.5161(5) 0.2835(3) 0.8835(2) 0.0296(11) Uani 1 1 d . . . . .
H20 H 0.4518 0.2347 0.8956 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6026(5) 0.3465(4) 0.9396(2) 0.0300(11) Uani 1 1 d . . . . .
H21 H 0.5957 0.3410 0.9891 0.036 Uiso 1 1 calc R . . . .
C22 C 0.6978(6) 0.4167(3) 0.92179(19) 0.0321(13) Uani 1 1 d . . . . .
H22 H 0.7540 0.4602 0.9596 0.039 Uiso 1 1 calc R . . . .
C23 C 0.7137(5) 0.4253(3) 0.84794(18) 0.0250(11) Uani 1 1 d . . . . .
C24 C 0.6260(5) 0.3614(3) 0.79005(18) 0.0207(10) Uani 1 1 d . . . . .
C25 C 0.6356(5) 0.3712(3) 0.71280(18) 0.0207(10) Uani 1 1 d . . . . .
C27 C 0.8285(5) 0.5039(3) 0.75781(19) 0.0279(11) Uani 1 1 d . . . . .
H27 H 0.8961 0.5507 0.7474 0.034 Uiso 1 1 calc R . . . .
C28 C 0.7386(5) 0.4414(3) 0.69781(18) 0.0218(10) Uani 1 1 d . . . . .
C29 C 0.8152(5) 0.4948(3) 0.82931(19) 0.0272(11) Uani 1 1 d . . . . .
H29 H 0.8747 0.5356 0.8673 0.033 Uiso 1 1 calc R . . . .


_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 Cl1 2.4095(12) . ?
Mn1 O1 1.877(3) . ?
Mn1 O2 1.887(2) . ?
Mn1 N1 1.955(3) . ?
Mn1 N2 1.953(4) . ?
O1 C1 1.310(4) . ?
O2 C28 1.310(4) . ?
N1 C12 1.339(5) . ?
N1 C14 1.451(6) . ?
N2 C15 1.468(5) . ?
N2 C16 1.337(4) . ?
C1 C2 1.432(7) . ?
C1 C13 1.410(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(6) . ?
C4 C5 1.414(5) . ?
C4 C9 1.418(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(5) . ?
C8 C9 1.417(5) . ?
C8 C10 1.425(7) . ?
C9 C13 1.444(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.360(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.451(5) . ?
C12 C13 1.438(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.515(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.432(6) . ?
C16 C25 1.451(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.358(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.434(6) . ?
C19 C20 1.404(5) . ?
C19 C24 1.400(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.362(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.406(5) . ?
C23 C24 1.415(5) . ?
C23 C29 1.414(7) . ?
C24 C25 1.448(5) . ?
C25 C28 1.403(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.439(5) . ?
C27 C29 1.354(5) . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 Cl1 100.46(11) . . ?
O1 Mn1 O2 87.66(11) . . ?
O1 Mn1 N1 90.40(13) . . ?
O1 Mn1 N2 161.50(14) . . ?
O2 Mn1 Cl1 101.78(10) . . ?
O2 Mn1 N1 162.21(14) . . ?
O2 Mn1 N2 90.08(13) . . ?
N1 Mn1 Cl1 95.97(10) . . ?
N2 Mn1 Cl1 97.98(10) . . ?
N2 Mn1 N1 86.16(14) . . ?
C1 O1 Mn1 128.9(2) . . ?
C28 O2 Mn1 130.7(3) . . ?
C12 N1 Mn1 127.2(3) . . ?
C12 N1 C14 119.2(3) . . ?
C14 N1 Mn1 113.3(2) . . ?
C15 N2 Mn1 111.3(3) . . ?
C16 N2 Mn1 128.7(3) . . ?
C16 N2 C15 119.1(3) . . ?
O1 C1 C2 115.2(3) . . ?
O1 C1 C13 124.7(4) . . ?
C13 C1 C2 120.1(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 C9 119.0(3) . . ?
C5 C4 C9 119.1(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 C10 121.4(4) . . ?
C9 C8 C10 118.5(4) . . ?
C4 C9 C13 121.1(3) . . ?
C8 C9 C4 118.7(3) . . ?
C8 C9 C13 120.3(4) . . ?
C8 C10 H10 118.8 . . ?
C11 C10 C8 122.4(3) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
N1 C12 C11 119.6(4) . . ?
N1 C12 C13 122.7(3) . . ?
C13 C12 C11 117.7(3) . . ?
C1 C13 C9 117.8(4) . . ?
C1 C13 C12 122.2(3) . . ?
C12 C13 C9 119.9(3) . . ?
N1 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
N1 C14 C15 112.7(4) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
N2 C15 C14 112.7(4) . . ?
N2 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N2 C16 C17 120.5(3) . . ?
N2 C16 C25 122.2(4) . . ?
C17 C16 C25 117.3(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.1(4) . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 121.1(4) . . ?
C24 C19 C18 118.3(3) . . ?
C24 C19 C20 120.6(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.9(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 119.1(4) . . ?
C22 C23 C29 122.4(4) . . ?
C29 C23 C24 118.5(3) . . ?
C19 C24 C23 118.4(3) . . ?
C19 C24 C25 120.7(3) . . ?
C23 C24 C25 120.8(4) . . ?
C24 C25 C16 119.5(4) . . ?
C28 C25 C16 122.4(3) . . ?
C28 C25 C24 118.0(3) . . ?
C28 C27 H27 119.8 . . ?
C29 C27 H27 119.8 . . ?
C29 C27 C28 120.4(4) . . ?
O2 C28 C25 124.7(3) . . ?
O2 C28 C27 115.0(4) . . ?
C25 C28 C27 120.2(3) . . ?
C23 C29 H29 119.0 . . ?
C27 C29 C23 121.9(4) . . ?
C27 C29 H29 119.0 . . ?

_olex2_date_sample_data_collection 2018-06-26
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mn_ply_clo4
_database_code_depnum_ccdc_archive 'CCDC 1889832'
loop_
_audit_author_name
_audit_author_address
'Arpan Das'
;JRF
India
;
_audit_update_record             
;
2019-01-09 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C56 H36 Cl2 Mn2 N4 O12)'
_chemical_formula_sum            'C28 H18 Cl Mn N2 O6'
_chemical_formula_weight         568.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Mn Cl'
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                   14.9408(2)
_cell_length_b                   14.8512(3)
_cell_length_c                   20.1705(3)
_cell_angle_alpha                90
_cell_angle_beta                 89.9800(10)
_cell_angle_gamma                90
_cell_volume                     4475.61(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18232
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      25.0050
_cell_measurement_theta_min      1.9090
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.703
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621  -57.0000  -90.0000 113

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   82.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621  -99.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621   57.0000   30.0000 114

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621   57.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621   57.0000  -90.0000 114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0196044000
_diffrn_orient_matrix_UB_12      0.0358314000
_diffrn_orient_matrix_UB_13      0.0182022000
_diffrn_orient_matrix_UB_21      0.0431501000
_diffrn_orient_matrix_UB_22      0.0179291000
_diffrn_orient_matrix_UB_23      0.0064685000
_diffrn_orient_matrix_UB_31      -0.0026503000
_diffrn_orient_matrix_UB_32      0.0260570000
_diffrn_orient_matrix_UB_33      -0.0293589000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7231
_reflns_number_total             7897
_reflns_odcompleteness_completeness 92.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         7897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+3.7247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C42(H42A,H42B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C18(H18), C20(H20),
 C21(H21), C22(H22), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34),
  C35(H35), C40(H40), C41(H41), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C58(H58)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.98646(2) 0.11099(2) 0.48317(2) 0.01085(8) Uani 1 1 d . . . . .
Cl04 Cl 1.06489(3) 0.32492(3) 0.50798(2) 0.01631(11) Uani 1 1 d . . . . .
O1 O 1.02588(8) 0.09369(9) 0.39597(6) 0.0130(3) Uani 1 1 d . . . . .
O2 O 1.08254(8) 0.04369(9) 0.52072(6) 0.0138(3) Uani 1 1 d . . . . .
O3 O 1.07921(9) 0.23105(10) 0.48743(8) 0.0256(3) Uani 1 1 d . . . . .
O4 O 0.97772(10) 0.35279(11) 0.48725(9) 0.0343(4) Uani 1 1 d . . . . .
O5 O 1.13334(10) 0.37867(10) 0.47786(7) 0.0264(3) Uani 1 1 d . . . . .
O6 O 1.07220(11) 0.32924(12) 0.57864(7) 0.0314(4) Uani 1 1 d . . . . .
N1 N 0.87352(10) 0.16088(11) 0.45129(7) 0.0122(3) Uani 1 1 d . . . . .
N2 N 0.93742(10) 0.12820(10) 0.57209(7) 0.0119(3) Uani 1 1 d . . . . .
C1 C 0.98467(12) 0.10606(12) 0.33944(9) 0.0118(4) Uani 1 1 d . . . . .
C2 C 1.03424(12) 0.08132(13) 0.28157(9) 0.0136(4) Uani 1 1 d . . . . .
H2 H 1.0926 0.0606 0.2862 0.016 Uiso 1 1 calc R . . . .
C3 C 0.99812(13) 0.08741(13) 0.22012(9) 0.0146(4) Uani 1 1 d . . . . .
H3 H 1.0321 0.0708 0.1835 0.018 Uiso 1 1 calc R . . . .
C4 C 0.90935(13) 0.11872(12) 0.21077(9) 0.0137(4) Uani 1 1 d . . . . .
C5 C 0.86916(13) 0.12168(13) 0.14756(10) 0.0170(4) Uani 1 1 d . . . . .
H5 H 0.9014 0.1025 0.1107 0.020 Uiso 1 1 calc R . . . .
C6 C 0.78268(13) 0.15262(13) 0.13945(9) 0.0171(4) Uani 1 1 d . . . . .
H6 H 0.7566 0.1530 0.0976 0.021 Uiso 1 1 calc R . . . .
C7 C 0.73483(13) 0.18322(13) 0.19401(9) 0.0155(4) Uani 1 1 d . . . . .
H7 H 0.6772 0.2056 0.1882 0.019 Uiso 1 1 calc R . . . .
C8 C 0.77225(12) 0.18084(13) 0.25759(9) 0.0139(4) Uani 1 1 d . . . . .
C9 C 0.72443(12) 0.21319(13) 0.31393(9) 0.0147(4) Uani 1 1 d . . . . .
H9 H 0.6675 0.2370 0.3078 0.018 Uiso 1 1 calc R . . . .
C10 C 0.75841(13) 0.21062(13) 0.37564(9) 0.0149(4) Uani 1 1 d . . . . .
H10 H 0.7255 0.2349 0.4104 0.018 Uiso 1 1 calc R . . . .
C11 C 0.85996(12) 0.14700(12) 0.26744(9) 0.0120(4) Uani 1 1 d . . . . .
C12 C 0.89775(12) 0.14151(12) 0.33277(9) 0.0115(4) Uani 1 1 d . . . . .
C13 C 0.84484(12) 0.17106(12) 0.38926(9) 0.0117(4) Uani 1 1 d . . . . .
C14 C 0.81760(12) 0.19280(14) 0.50707(9) 0.0159(4) Uani 1 1 d . . . . .
H14A H 0.7547 0.1862 0.4961 0.019 Uiso 1 1 calc R . . . .
H14B H 0.8294 0.2560 0.5156 0.019 Uiso 1 1 calc R . . . .
C15 C 0.83963(13) 0.13765(14) 0.56779(9) 0.0145(4) Uani 1 1 d . . . . .
H15A H 0.8150(13) 0.0765(15) 0.5640(10) 0.012(5) Uiso 1 1 d . . . . .
H15B H 0.8142(14) 0.1666(15) 0.6050(11) 0.017(5) Uiso 1 1 d . . . . .
C16 C 0.98031(13) 0.12515(12) 0.62959(9) 0.0124(4) Uani 1 1 d . . . . .
C17 C 0.93600(13) 0.14981(13) 0.69083(9) 0.0138(4) Uani 1 1 d . . . . .
H17 H 0.8783(15) 0.1688(15) 0.6889(10) 0.019(6) Uiso 1 1 d . . . . .
C18 C 0.97966(13) 0.15022(13) 0.74931(9) 0.0149(4) Uani 1 1 d . . . . .
H18 H 0.9489 0.1679 0.7872 0.018 Uiso 1 1 calc R . . . .
C19 C 1.07127(13) 0.12460(12) 0.75512(9) 0.0138(4) Uani 1 1 d . . . . .
C20 C 1.11356(13) 0.12143(13) 0.81663(9) 0.0165(4) Uani 1 1 d . . . . .
H20 H 1.0819 0.1372 0.8546 0.020 Uiso 1 1 calc R . . . .
C21 C 1.20269(13) 0.09490(13) 0.82180(9) 0.0180(4) Uani 1 1 d . . . . .
H21 H 1.2303 0.0928 0.8631 0.022 Uiso 1 1 calc R . . . .
C22 C 1.24958(13) 0.07190(13) 0.76581(10) 0.0172(4) Uani 1 1 d . . . . .
H22 H 1.3094 0.0553 0.7696 0.021 Uiso 1 1 calc R . . . .
C23 C 1.20903(12) 0.07283(13) 0.70249(9) 0.0141(4) Uani 1 1 d . . . . .
C24 C 1.11834(12) 0.09966(12) 0.69656(9) 0.0129(4) Uani 1 1 d . . . . .
C25 C 1.07371(12) 0.09829(12) 0.63347(9) 0.0116(4) Uani 1 1 d . . . . .
C26 C 1.12063(12) 0.06201(12) 0.57882(9) 0.0121(4) Uani 1 1 d . . . . .
C27 C 1.21268(12) 0.03882(13) 0.58521(9) 0.0142(4) Uani 1 1 d . . . . .
H27 H 1.2440 0.0187 0.5482 0.017 Uiso 1 1 calc R . . . .
C28 C 1.25558(13) 0.04562(13) 0.64445(9) 0.0155(4) Uani 1 1 d . . . . .
H28 H 1.3163 0.0323 0.6470 0.019 Uiso 1 1 calc R . . . .
Mn2 Mn 0.50070(2) 0.36969(2) 0.57373(2) 0.01162(8) Uani 1 1 d . . . . .
Cl03 Cl 0.56119(3) 0.15436(3) 0.54981(2) 0.01611(11) Uani 1 1 d . . . . .
O7 O 0.53309(8) 0.40141(9) 0.66028(6) 0.0149(3) Uani 1 1 d . . . . .
O8 O 0.60650(8) 0.42142(9) 0.54109(6) 0.0168(3) Uani 1 1 d . . . . .
O9 O 0.56213(10) 0.23694(10) 0.59007(7) 0.0278(4) Uani 1 1 d . . . . .
O10 O 0.57349(11) 0.17852(11) 0.48183(7) 0.0291(4) Uani 1 1 d . . . . .
O11 O 0.47740(11) 0.11057(12) 0.55898(9) 0.0379(4) Uani 1 1 d . . . . .
O12 O 0.63319(10) 0.09905(10) 0.57263(7) 0.0253(3) Uani 1 1 d . . . . .
N3 N 0.45402(10) 0.35892(11) 0.48387(7) 0.0125(3) Uani 1 1 d . . . . .
N4 N 0.38126(10) 0.33744(11) 0.60339(8) 0.0137(3) Uani 1 1 d . . . . .
C29 C 0.63846(13) 0.42519(13) 0.48061(9) 0.0146(4) Uani 1 1 d . . . . .
C30 C 0.72916(13) 0.45428(13) 0.47425(10) 0.0177(4) Uani 1 1 d . . . . .
H30 H 0.7620 0.4672 0.5122 0.021 Uiso 1 1 calc R . . . .
C31 C 0.76833(13) 0.46347(14) 0.41404(10) 0.0186(4) Uani 1 1 d . . . . .
H31 H 0.8276 0.4822 0.4114 0.022 Uiso 1 1 calc R . . . .
C32 C 0.72020(13) 0.44500(13) 0.35482(9) 0.0167(4) Uani 1 1 d . . . . .
C33 C 0.75983(14) 0.45482(14) 0.29196(10) 0.0197(4) Uani 1 1 d . . . . .
H33 H 0.8190 0.4740 0.2891 0.024 Uiso 1 1 calc R . . . .
C34 C 0.71312(14) 0.43667(14) 0.23459(10) 0.0202(4) Uani 1 1 d . . . . .
H34 H 0.7404 0.4436 0.1935 0.024 Uiso 1 1 calc R . . . .
C35 C 0.62495(14) 0.40795(13) 0.23879(10) 0.0185(4) Uani 1 1 d . . . . .
H35 H 0.5933 0.3957 0.2001 0.022 Uiso 1 1 calc R . . . .
C36 C 0.58293(13) 0.39717(13) 0.30002(9) 0.0162(4) Uani 1 1 d . . . . .
C37 C 0.63022(13) 0.41561(13) 0.35976(9) 0.0142(4) Uani 1 1 d . . . . .
C38 C 0.58787(12) 0.40406(13) 0.42313(9) 0.0137(4) Uani 1 1 d . . . . .
C39 C 0.49592(12) 0.37325(12) 0.42656(9) 0.0134(4) Uani 1 1 d . . . . .
C40 C 0.45052(13) 0.35775(13) 0.36393(10) 0.0173(4) Uani 1 1 d . . . . .
H40 H 0.3907 0.3404 0.3644 0.021 Uiso 1 1 calc R . . . .
C41 C 0.49246(13) 0.36772(13) 0.30503(10) 0.0176(4) Uani 1 1 d . . . . .
H41 H 0.4611 0.3549 0.2663 0.021 Uiso 1 1 calc R . . . .
C42 C 0.32839(13) 0.29802(15) 0.54852(9) 0.0186(4) Uani 1 1 d . . . . .
H42A H 0.2653 0.3104 0.5555 0.022 Uiso 1 1 calc R . . . .
H42B H 0.3365 0.2332 0.5479 0.022 Uiso 1 1 calc R . . . .
C43 C 0.35763(12) 0.33724(14) 0.48302(9) 0.0163(4) Uani 1 1 d . . . . .
H43A H 0.3456 0.2944 0.4479 0.020 Uiso 1 1 calc R . . . .
H43B H 0.3236 0.3915 0.4740 0.020 Uiso 1 1 calc R . . . .
C45 C 0.25937(12) 0.30171(13) 0.67753(9) 0.0155(4) Uani 1 1 d . . . . .
H45 H 0.2252 0.2807 0.6422 0.019 Uiso 1 1 calc R . . . .
C46 C 0.22374(13) 0.30123(13) 0.73899(9) 0.0159(4) Uani 1 1 d . . . . .
H46 H 0.1654 0.2807 0.7444 0.019 Uiso 1 1 calc R . . . .
C47 C 0.27190(12) 0.33086(13) 0.79597(9) 0.0145(4) Uani 1 1 d . . . . .
C48 C 0.23256(13) 0.33357(13) 0.85881(9) 0.0169(4) Uani 1 1 d . . . . .
H48 H 0.1737 0.3144 0.8641 0.020 Uiso 1 1 calc R . . . .
C49 C 0.28002(14) 0.36441(13) 0.91339(10) 0.0182(4) Uani 1 1 d . . . . .
H49 H 0.2525 0.3676 0.9547 0.022 Uiso 1 1 calc R . . . .
C50 C 0.36840(14) 0.39035(13) 0.90613(10) 0.0176(4) Uani 1 1 d . . . . .
H50 H 0.4005 0.4097 0.9430 0.021 Uiso 1 1 calc R . . . .
C51 C 0.50110(13) 0.41498(13) 0.83549(9) 0.0165(4) Uani 1 1 d . . . . .
H51 H 0.5346 0.4316 0.8724 0.020 Uiso 1 1 calc R . . . .
C53 C 0.49026(12) 0.39255(12) 0.71621(9) 0.0128(4) Uani 1 1 d . . . . .
C55 C 0.34895(12) 0.33383(13) 0.66508(9) 0.0127(4) Uani 1 1 d . . . . .
C56 C 0.36174(12) 0.35946(12) 0.78695(9) 0.0133(4) Uani 1 1 d . . . . .
C57 C 0.41043(13) 0.38789(12) 0.84364(9) 0.0145(4) Uani 1 1 d . . . . .
C58 C 0.53912(13) 0.41683(13) 0.77460(9) 0.0153(4) Uani 1 1 d . . . . .
H58 H 0.5986 0.4344 0.7706 0.018 Uiso 1 1 calc R . . . .
C59 C 0.40118(12) 0.36127(12) 0.72222(9) 0.0122(4) 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
Mn1 O1 1.8725(13) . ?
Mn1 O2 2.5192(14) 3_756 ?
Mn1 O2 1.9064(12) . ?
Mn1 O3 2.2599(15) . ?
Mn1 N1 1.9520(15) . ?
Mn1 N2 1.9540(15) . ?
Cl04 O3 1.4700(15) . ?
Cl04 O4 1.4293(15) . ?
Cl04 O5 1.4323(15) . ?
Cl04 O6 1.4309(15) . ?
O1 C1 1.309(2) . ?
O2 Mn1 2.5192(14) 3_756 ?
O2 C26 1.331(2) . ?
N1 C13 1.331(2) . ?
N1 C14 1.479(2) . ?
N2 C15 1.470(2) . ?
N2 C16 1.326(2) . ?
C1 C2 1.430(3) . ?
C1 C12 1.408(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.418(3) . ?
C4 C5 1.410(3) . ?
C4 C11 1.424(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(3) . ?
C8 C9 1.425(3) . ?
C8 C11 1.418(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.345(3) . ?
C10 H10 0.9300 . ?
C10 C13 1.445(3) . ?
C11 C12 1.436(2) . ?
C12 C13 1.455(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.510(3) . ?
C15 H15A 0.98(2) . ?
C15 H15B 0.94(2) . ?
C16 C17 1.448(3) . ?
C16 C25 1.453(3) . ?
C17 H17 0.91(2) . ?
C17 C18 1.348(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.426(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.423(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.414(3) . ?
C23 C24 1.417(3) . ?
C23 C28 1.420(3) . ?
C24 C25 1.437(2) . ?
C25 C26 1.413(3) . ?
C26 C27 1.424(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.360(3) . ?
C28 H28 0.9300 . ?
Mn2 O7 1.8720(13) . ?
Mn2 O8 1.8766(13) . ?
Mn2 O9 2.1997(15) . ?
Mn2 N3 1.9489(15) . ?
Mn2 N4 1.9419(16) . ?
Cl03 O9 1.4709(15) . ?
Cl03 O10 1.4292(15) . ?
Cl03 O11 1.4227(16) . ?
Cl03 O12 1.4297(14) . ?
O7 C53 1.303(2) . ?
O8 C29 1.311(2) . ?
N3 C39 1.332(2) . ?
N3 C43 1.476(2) . ?
N4 C42 1.481(2) . ?
N4 C55 1.336(2) . ?
C29 C30 1.428(3) . ?
C29 C38 1.419(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.355(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.421(3) . ?
C32 C33 1.407(3) . ?
C32 C37 1.417(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(3) . ?
C36 C37 1.424(3) . ?
C36 C41 1.424(3) . ?
C37 C38 1.436(3) . ?
C38 C39 1.450(3) . ?
C39 C40 1.452(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.351(3) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.508(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C45 H45 0.9300 . ?
C45 C46 1.349(3) . ?
C45 C55 1.443(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.426(3) . ?
C47 C48 1.398(3) . ?
C47 C56 1.420(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.383(3) . ?
C50 H50 0.9300 . ?
C50 C57 1.409(3) . ?
C51 H51 0.9300 . ?
C51 C57 1.423(3) . ?
C51 C58 1.353(3) . ?
C53 C58 1.432(3) . ?
C53 C59 1.415(3) . ?
C55 C59 1.451(3) . ?
C56 C57 1.420(3) . ?
C56 C59 1.432(3) . ?
C58 H58 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 93.71(5) . . ?
O1 Mn1 O2 88.52(5) . 3_756 ?
O1 Mn1 O3 87.21(6) . . ?
O1 Mn1 N1 90.82(6) . . ?
O1 Mn1 N2 176.31(6) . . ?
O2 Mn1 O2 80.94(5) . 3_756 ?
O2 Mn1 O3 86.37(6) . . ?
O2 Mn1 N1 168.82(6) . . ?
O2 Mn1 N2 89.20(6) . . ?
O3 Mn1 O2 166.32(5) . 3_756 ?
N1 Mn1 O2 88.97(5) . 3_756 ?
N1 Mn1 O3 104.07(6) . . ?
N1 Mn1 N2 85.92(6) . . ?
N2 Mn1 O2 89.69(5) . 3_756 ?
N2 Mn1 O3 95.26(6) . . ?
O4 Cl04 O3 108.95(9) . . ?
O4 Cl04 O5 111.41(10) . . ?
O4 Cl04 O6 110.38(10) . . ?
O5 Cl04 O3 107.77(9) . . ?
O6 Cl04 O3 108.20(10) . . ?
O6 Cl04 O5 110.05(9) . . ?
C1 O1 Mn1 130.62(12) . . ?
Mn1 O2 Mn1 99.06(5) . 3_756 ?
C26 O2 Mn1 124.40(12) . . ?
C26 O2 Mn1 112.89(11) . 3_756 ?
Cl04 O3 Mn1 132.05(9) . . ?
C13 N1 Mn1 129.14(13) . . ?
C13 N1 C14 119.77(15) . . ?
C14 N1 Mn1 111.06(11) . . ?
C15 N2 Mn1 109.31(11) . . ?
C16 N2 Mn1 128.11(13) . . ?
C16 N2 C15 122.37(16) . . ?
O1 C1 C2 115.54(16) . . ?
O1 C1 C12 124.76(17) . . ?
C12 C1 C2 119.70(16) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.54(17) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.08(17) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C11 118.33(16) . . ?
C5 C4 C3 121.94(18) . . ?
C5 C4 C11 119.73(17) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.08(18) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.77(17) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.82(18) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 121.45(17) . . ?
C7 C8 C11 120.45(18) . . ?
C11 C8 C9 118.09(16) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.61(17) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C13 121.67(17) . . ?
C13 C10 H10 119.2 . . ?
C4 C11 C12 121.07(17) . . ?
C8 C11 C4 118.10(16) . . ?
C8 C11 C12 120.83(17) . . ?
C1 C12 C11 118.17(17) . . ?
C1 C12 C13 122.62(16) . . ?
C11 C12 C13 119.21(16) . . ?
N1 C13 C10 120.85(17) . . ?
N1 C13 C12 121.80(16) . . ?
C10 C13 C12 117.33(16) . . ?
N1 C14 H14A 110.0 . . ?
N1 C14 H14B 110.0 . . ?
N1 C14 C15 108.66(15) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
N2 C15 C14 108.46(15) . . ?
N2 C15 H15A 106.7(12) . . ?
N2 C15 H15B 113.4(13) . . ?
C14 C15 H15A 110.9(11) . . ?
C14 C15 H15B 108.0(13) . . ?
H15A C15 H15B 109.4(18) . . ?
N2 C16 C17 121.09(17) . . ?
N2 C16 C25 121.39(17) . . ?
C17 C16 C25 117.52(16) . . ?
C16 C17 H17 118.4(14) . . ?
C18 C17 C16 121.75(18) . . ?
C18 C17 H17 119.7(14) . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C19 122.38(18) . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 121.19(18) . . ?
C20 C19 C24 120.40(17) . . ?
C24 C19 C18 118.38(16) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.68(18) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.79(17) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.49(18) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 119.27(17) . . ?
C22 C23 C28 122.14(17) . . ?
C24 C23 C28 118.57(16) . . ?
C19 C24 C25 120.61(17) . . ?
C23 C24 C19 118.36(16) . . ?
C23 C24 C25 120.98(17) . . ?
C24 C25 C16 119.32(16) . . ?
C26 C25 C16 122.59(16) . . ?
C26 C25 C24 117.78(16) . . ?
O2 C26 C25 123.56(16) . . ?
O2 C26 C27 116.33(16) . . ?
C25 C26 C27 120.04(16) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.14(17) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 120.97(17) . . ?
C27 C28 H28 119.5 . . ?
O7 Mn2 O8 90.35(6) . . ?
O7 Mn2 O9 88.73(6) . . ?
O7 Mn2 N3 168.72(6) . . ?
O7 Mn2 N4 90.72(6) . . ?
O8 Mn2 O9 93.90(6) . . ?
O8 Mn2 N3 90.52(6) . . ?
O8 Mn2 N4 169.39(7) . . ?
N3 Mn2 O9 102.43(6) . . ?
N4 Mn2 O9 96.67(7) . . ?
N4 Mn2 N3 86.40(6) . . ?
O10 Cl03 O9 108.61(9) . . ?
O10 Cl03 O12 110.89(9) . . ?
O11 Cl03 O9 108.54(10) . . ?
O11 Cl03 O10 110.63(10) . . ?
O11 Cl03 O12 110.96(10) . . ?
O12 Cl03 O9 107.10(9) . . ?
C53 O7 Mn2 130.90(12) . . ?
C29 O8 Mn2 130.57(12) . . ?
Cl03 O9 Mn2 131.34(8) . . ?
C39 N3 Mn2 128.75(13) . . ?
C39 N3 C43 118.90(15) . . ?
C43 N3 Mn2 112.23(12) . . ?
C42 N4 Mn2 110.96(12) . . ?
C55 N4 Mn2 128.96(12) . . ?
C55 N4 C42 119.19(15) . . ?
O8 C29 C30 116.22(16) . . ?
O8 C29 C38 123.83(17) . . ?
C38 C29 C30 119.93(17) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.38(18) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.02(18) . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 121.64(18) . . ?
C33 C32 C37 119.63(18) . . ?
C37 C32 C31 118.73(17) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.56(19) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.35(18) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.10(19) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C37 120.27(18) . . ?
C35 C36 C41 121.67(18) . . ?
C37 C36 C41 118.06(17) . . ?
C32 C37 C36 118.09(17) . . ?
C32 C37 C38 121.14(17) . . ?
C36 C37 C38 120.78(17) . . ?
C29 C38 C37 117.78(17) . . ?
C29 C38 C39 122.39(17) . . ?
C37 C38 C39 119.82(16) . . ?
N3 C39 C38 122.49(16) . . ?
N3 C39 C40 120.67(17) . . ?
C38 C39 C40 116.83(17) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.06(18) . . ?
C41 C40 H40 119.0 . . ?
C36 C41 H41 118.8 . . ?
C40 C41 C36 122.40(18) . . ?
C40 C41 H41 118.8 . . ?
N4 C42 H42A 109.6 . . ?
N4 C42 H42B 109.6 . . ?
N4 C42 C43 110.35(16) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
N3 C43 C42 110.88(15) . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C46 C45 H45 119.1 . . ?
C46 C45 C55 121.84(17) . . ?
C55 C45 H45 119.1 . . ?
C45 C46 H46 118.7 . . ?
C45 C46 C47 122.68(17) . . ?
C47 C46 H46 118.7 . . ?
C48 C47 C46 121.85(17) . . ?
C48 C47 C56 120.33(17) . . ?
C56 C47 C46 117.81(17) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 120.94(18) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.75(18) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C57 120.85(18) . . ?
C57 C50 H50 119.6 . . ?
C57 C51 H51 119.7 . . ?
C58 C51 H51 119.7 . . ?
C58 C51 C57 120.67(17) . . ?
O7 C53 C58 115.86(16) . . ?
O7 C53 C59 124.67(16) . . ?
C59 C53 C58 119.47(17) . . ?
N4 C55 C45 120.70(16) . . ?
N4 C55 C59 122.31(16) . . ?
C45 C55 C59 116.99(16) . . ?
C47 C56 C57 118.07(17) . . ?
C47 C56 C59 120.73(17) . . ?
C57 C56 C59 121.18(17) . . ?
C50 C57 C51 121.35(17) . . ?
C50 C57 C56 120.00(18) . . ?
C56 C57 C51 118.63(17) . . ?
C51 C58 C53 121.82(17) . . ?
C51 C58 H58 119.1 . . ?
C53 C58 H58 119.1 . . ?
C53 C59 C55 122.04(17) . . ?
C53 C59 C56 118.10(16) . . ?
C56 C59 C55 119.84(17) . . ?

_olex2_date_sample_data_collection 2018-09-04
_olex2_submission_special_instructions 'No special instructions were received'
