# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1
_database_code_depnum_ccdc_archive 'CCDC 1865573'
loop_
_audit_author_name
_audit_author_address
'Buthanapalli Ramakrishna'
;Department of Chemistry, Pondicherry University, Puducherry, 605014, India.
India
;
_audit_update_record             
;
2018-12-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_chemical_formula_moiety         'C31 H24 Mn2 N2 O6 S2'
_chemical_formula_sum            'C31 H24 Mn2 N2 O6 S2'
_chemical_formula_weight         694.55
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     'YELLOWCOLOUR PLATE, 200K, 0.45 0.4 0.1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number      33
_cell_length_a                   25.3670(11)
_cell_length_b                   9.2268(3)
_cell_length_c                   12.8639(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3010.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4305
_cell_measurement_temperature    199.95(10)
_cell_measurement_theta_max      29.0885
_cell_measurement_theta_min      3.5747
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.5321
_exptl_crystal_description       plate
_exptl_crystal_F_000             1420.3293
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14811
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.58
_diffrn_ambient_temperature      199.95(10)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 000
_diffrn_measured_fraction_theta_max 0.787
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00    3.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -102.0000   49.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00  -35.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -178.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -16.00   21.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega  -92.00  -64.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -178.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   -7.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  124.0000   52.0000 44

#__ type_ start__ end____ width___ exp.time_
  6 omega   -2.00   25.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   -7.00   20.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   -8.00   46.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   37.0000 -150.0000 54
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0052277000
_diffrn_orient_matrix_UB_12      -0.0107648000
_diffrn_orient_matrix_UB_13      0.0536338000
_diffrn_orient_matrix_UB_21      0.0262320000
_diffrn_orient_matrix_UB_22      -0.0206056000
_diffrn_orient_matrix_UB_23      -0.0120981000
_diffrn_orient_matrix_UB_31      0.0081405000
_diffrn_orient_matrix_UB_32      0.0732478000
_diffrn_orient_matrix_UB_33      0.0044744000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.621
_reflns_limit_h_max              33
_reflns_limit_h_min              -33
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              15
_reflns_limit_l_min              -17
_reflns_number_gt                4867
_reflns_number_total             6159
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.6032
_refine_diff_density_min         -0.4122
_refine_diff_density_rms         0.1031
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.36(6)
_refine_ls_d_res_high            0.7295
_refine_ls_d_res_low             5.6881
_refine_ls_goodness_of_fit_ref   1.0313
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    59
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+1.3467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1058
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C51) = Uanis(C21) = Uanis(C29) = Uanis(C5)
Uanis(C2) = Uanis(C1)
Uanis(C5) = Uanis(C51) = Uanis(C1) = Uanis(C38) = Uanis(C2) = Uanis(C47) =
Uanis(C52) = Uanis(C41) = Uanis(C32) = Uanis(C34)
Uanis(C5) = Uanis(C51) = Uanis(C38) = Uanis(C1) = Uanis(C2)
3. Others
 Sof(H38c)=Sof(H38d)=Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(C5)=Sof(H5a)=Sof(H5b)=1-
 FVAR(1)
 Sof(H38a)=Sof(H38b)=Sof(C51)=Sof(H51a)=Sof(H51b)=Sof(C2)=Sof(H2a)=Sof(H2b)=
 FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C38(H38c,H38d), C38(H38a,H38b), C51(H51a,H51b), C1(H1a,H1b), C2(H2a,H2b),
 C5(H5a,H5b)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
 C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C39(H39), C41(H41), C46(H46),
  C47(H47), C52(H52)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_disorder_group
Mn1 Mn 0.381894(15) 0.54171(4) 0.23643(7) 0.02168(11) Uani 1.000000 . .
Mn2 Mn 0.427656(16) 0.91763(4) 0.23696(7) 0.02576(12) Uani 1.000000 . .
S3 S 0.40743(7) 0.7264(2) 0.11393(11) 0.0254(4) Uani 1.000000 . .
S4 S 0.40737(7) 0.72571(19) 0.35949(11) 0.0231(4) Uani 1.000000 . .
C0aa C 0.31519(12) 0.6098(3) 0.2409(8) 0.0264(7) Uani 1.000000 . .
N2 N 0.50495(9) 0.8379(2) 0.2384(6) 0.0300(6) Uani 1.000000 . .
N3 N 0.46149(8) 0.4775(2) 0.2364(6) 0.0227(5) Uani 1.000000 . .
O4 O 0.4583(3) 1.1367(7) 0.3935(4) 0.0559(19) Uani 1.000000 . .
O5 O 0.4588(3) 1.1321(7) 0.0807(4) 0.0473(18) Uani 1.000000 . .
C6 C 0.4880(3) 0.4521(8) 0.1488(6) 0.0274(19) Uani 1.000000 . .
H6 H 0.4700(3) 0.4600(8) 0.0861(6) 0.033(2) Uiso 1.000000 R .
C7 C 0.4882(3) 0.4536(8) 0.3256(5) 0.0269(15) Uani 1.000000 . .
H7 H 0.4702(3) 0.4641(8) 0.3882(5) 0.0323(18) Uiso 1.000000 R .
C8 C 0.35948(13) 0.9786(3) 0.2366(8) 0.0353(7) Uani 1.000000 . .
C9 C 0.3669(3) 0.4069(9) 0.3352(6) 0.0347(19) Uani 1.000000 . .
C10 C 0.3669(3) 0.4111(9) 0.1396(7) 0.034(2) Uani 1.000000 . .
O11 O 0.27292(8) 0.6526(2) 0.2373(5) 0.0436(6) Uani 1.000000 . .
O12 O 0.31710(10) 1.0189(3) 0.2402(6) 0.0563(7) Uani 1.000000 . .
O13 O 0.3575(3) 0.3246(9) 0.3989(5) 0.061(2) Uani 1.000000 . .
O14 O 0.3555(3) 0.3196(8) 0.0819(4) 0.0525(17) Uani 1.000000 . .
C15 C 0.4451(4) 1.0479(9) 0.3339(6) 0.037(2) Uani 1.000000 . .
C16 C 0.4462(3) 1.0487(7) 0.1399(6) 0.0320(19) Uani 1.000000 . .
C17 C 0.3555(3) 0.7777(9) 0.4494(6) 0.032(2) Uani 1.000000 . .
C18 C 0.5415(3) 0.4143(8) 0.1459(6) 0.0321(19) Uani 1.000000 . .
H18 H 0.5585(3) 0.3993(8) 0.0827(6) 0.039(2) Uiso 1.000000 R .
C19 C 0.3559(3) 0.7775(9) 0.0284(6) 0.037(2) Uani 1.000000 . .
C20 C 0.5400(3) 0.4149(8) 0.3290(6) 0.0299(19) Uani 1.000000 . .
H20 H 0.5560(3) 0.3988(8) 0.3930(6) 0.036(2) Uiso 1.000000 R .
C21 C 0.3573(3) 0.9071(11) 0.5037(7) 0.0488(13) Uani 1.000000 . .
H21 H 0.3851(3) 0.9689(11) 0.4878(7) 0.0585(16) Uiso 1.000000 R .
C22 C 0.5302(3) 0.8135(9) 0.1472(6) 0.036(2) Uani 1.000000 . .
H22 H 0.5139(3) 0.8345(9) 0.0843(6) 0.043(2) Uiso 1.000000 R .
C23 C 0.5322(3) 0.8116(10) 0.3254(6) 0.038(2) Uani 1.000000 . .
H23 H 0.5158(3) 0.8362(10) 0.3876(6) 0.046(3) Uiso 1.000000 R .
C24 C 0.56893(12) 0.3994(3) 0.2402(8) 0.0305(7) Uani 1.000000 . .
C26 C 0.5810(3) 0.7533(9) 0.3329(7) 0.048(2) Uani 1.000000 . .
H26 H 0.5965(3) 0.7374(9) 0.3974(7) 0.057(3) Uiso 1.000000 R .
C27 C 0.60649(14) 0.7187(4) 0.2443(9) 0.0504(15) Uani 1.000000 . .
C28 C 0.5814(4) 0.7559(10) 0.1493(7) 0.047(3) Uani 1.000000 . .
H28 H 0.5993(4) 0.7418(10) 0.0871(7) 0.057(3) Uiso 1.000000 R .
C29 C 0.2733(4) 0.7418(12) 0.5350(7) 0.0488(13) Uani 1.000000 . .
H29 H 0.2432(4) 0.6859(12) 0.5451(7) 0.0585(16) Uiso 1.000000 R .
C31 C 0.3147(3) 0.6946(10) 0.4668(6) 0.042(2) Uani 1.000000 . .
H31 H 0.3125(3) 0.6044(10) 0.4348(6) 0.051(3) Uiso 1.000000 R .
C32 C 0.2738(3) 0.7215(11) -0.0674(5) 0.049(2) Uani 1.000000 . .
H32 H 0.2457(3) 0.6597(11) -0.0811(5) 0.058(2) Uiso 1.000000 R .
C34 C 0.3109(3) 0.6822(12) 0.0029(6) 0.046(2) Uani 1.000000 . .
H34 H 0.3080(3) 0.5930(12) 0.0360(6) 0.055(3) Uiso 1.000000 R .
C38 C 0.62789(12) 0.3729(4) 0.2404(8) 0.0407(9) Uani 1.000000 . .
H38c H 0.63986(12) 0.3621(4) 0.3116(8) 0.0489(11) Uiso 0.491(16) R 2
H38d H 0.63524(12) 0.2830(4) 0.2041(8) 0.0489(11) Uiso 0.491(16) R 2
H38a H 0.63518(12) 0.2919(4) 0.2863(8) 0.0489(11) Uiso 0.509(16) R 1
H38b H 0.63838(12) 0.3442(4) 0.1708(8) 0.0489(11) Uiso 0.509(16) R 1
C39 C 0.2794(4) 0.8685(12) 0.5835(7) 0.070(3) Uani 1.000000 . .
H39 H 0.2523(4) 0.9028(12) 0.6256(7) 0.084(4) Uiso 1.000000 R .
C41 C 0.2773(3) 0.8540(12) -0.1193(6) 0.053(2) Uani 1.000000 . .
H41 H 0.2522(3) 0.8798(12) -0.1686(6) 0.063(3) Uiso 1.000000 R .
C46 C 0.3190(4) 0.9472(11) -0.0963(7) 0.054(3) Uani 1.000000 . .
H46 H 0.3198(4) 1.0380(11) -0.1276(7) 0.064(3) Uiso 1.000000 R .
C47 C 0.3252(5) 0.9513(11) 0.5730(6) 0.069(3) Uani 1.000000 . .
H47 H 0.3318(5) 1.0328(11) 0.6136(6) 0.082(3) Uiso 1.000000 R .
C51 C 0.6594(5) 0.6473(17) 0.2287(11) 0.0488(13) Uani 0.509(16) . 1
H51a H 0.6674(5) 0.6442(17) 0.1550(11) 0.0585(16) Uiso 0.509(16) R 1
H51b H 0.6864(5) 0.7048(17) 0.2626(11) 0.0585(16) Uiso 0.509(16) R 1
C52 C 0.3611(4) 0.9083(9) -0.0256(6) 0.059(2) Uani 1.000000 . .
H52 H 0.3903(4) 0.9677(9) -0.0165(6) 0.071(3) Uiso 1.000000 R .
C1 C 0.6606(5) 0.5036(17) 0.1854(9) 0.0380(13) Uani 0.491(16) . 2
H1a H 0.6967(5) 0.4745(17) 0.1714(9) 0.0456(16) Uiso 0.491(16) R 2
H1b H 0.6441(5) 0.5325(17) 0.1206(9) 0.0456(16) Uiso 0.491(16) R 2
C2 C 0.6606(5) 0.4943(16) 0.2722(9) 0.0380(13) Uani 0.509(16) . 1
H2a H 0.6550(5) 0.5046(16) 0.3464(9) 0.0456(16) Uiso 0.509(16) R 1
H2b H 0.6967(5) 0.4616(16) 0.2639(9) 0.0456(16) Uiso 0.509(16) R 1
C5 C 0.6588(6) 0.630(2) 0.2672(9) 0.0488(13) Uani 0.491(16) . 2
H5a H 0.6895(6) 0.693(2) 0.2598(9) 0.0585(16) Uiso 0.491(16) R 2
H5b H 0.6583(6) 0.592(2) 0.3373(9) 0.0585(16) Uiso 0.491(16) R 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 S3 2.4099(18) .
Mn1 S4 2.4095(18) .
Mn1 C0aa 1.806(3) .
Mn1 N3 2.104(2) .
Mn1 C9 1.819(8) .
Mn1 C10 1.775(9) .
Mn2 S3 2.4248(18) .
Mn2 S4 2.4259(18) .
Mn2 N2 2.094(2) .
Mn2 C8 1.819(3) .
Mn2 C15 1.788(8) .
Mn2 C16 1.801(7) .
S3 C19 1.773(9) .
S4 C17 1.816(7) .
C0aa O11 1.144(4) .
N2 C22 1.355(10) .
N2 C23 1.338(10) .
N3 C6 1.333(10) .
N3 C7 1.351(9) .
O4 C15 1.172(10) .
O5 C16 1.129(9) .
C6 C18 1.402(11) .
C7 C20 1.364(10) .
C8 O12 1.139(4) .
C9 O13 1.142(9) .
C10 O14 1.161(10) .
C17 C21 1.383(12) .
C17 C31 1.309(12) .
C18 C24 1.405(12) .
C19 C34 1.478(12) .
C19 C52 1.399(10) .
C20 C24 1.365(12) .
C21 C47 1.274(11) .
C22 C28 1.403(12) .
C23 C26 1.353(12) .
C24 C38 1.516(4) .
C26 C27 1.349(14) .
C27 C28 1.420(14) .
C27 C51 1.509(15) .
C27 C5 1.585(17) .
C29 C31 1.437(11) .
C29 C39 1.334(14) .
C32 C34 1.354(11) .
C32 C41 1.396(13) .
C38 C1 1.626(15) .
C38 C2 1.453(14) .
C39 C47 1.397(16) .
C41 C46 1.394(15) .
C46 C52 1.448(12) .
C51 C2 1.52(2) .
C1 C5 1.58(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
S4 Mn1 S3 81.90(2) . .
C0aa Mn1 S3 91.5(2) . .
C0aa Mn1 S4 89.2(2) . .
N3 Mn1 S3 86.62(15) . .
N3 Mn1 S4 86.63(15) . .
N3 Mn1 C0aa 175.60(17) . .
C9 Mn1 S3 175.5(3) . .
C9 Mn1 S4 94.5(3) . .
C9 Mn1 C0aa 91.1(3) . .
C9 Mn1 N3 90.5(3) . .
C10 Mn1 S3 94.5(3) . .
C10 Mn1 S4 175.7(3) . .
C10 Mn1 C0aa 93.3(3) . .
C10 Mn1 N3 90.8(3) . .
C10 Mn1 C9 88.93(15) . .
S4 Mn2 S3 81.27(2) . .
N2 Mn2 S3 87.02(16) . .
N2 Mn2 S4 86.36(16) . .
C8 Mn2 S3 91.3(2) . .
C8 Mn2 S4 91.5(2) . .
C8 Mn2 N2 177.43(12) . .
C15 Mn2 S3 175.4(3) . .
C15 Mn2 S4 95.1(3) . .
C15 Mn2 N2 89.9(3) . .
C15 Mn2 C8 91.6(4) . .
C16 Mn2 S3 95.2(2) . .
C16 Mn2 S4 175.0(2) . .
C16 Mn2 N2 89.8(3) . .
C16 Mn2 C8 92.3(3) . .
C16 Mn2 C15 88.15(15) . .
Mn2 S3 Mn1 98.32(6) . .
C19 S3 Mn1 113.3(3) . .
C19 S3 Mn2 111.6(3) . .
Mn2 S4 Mn1 98.30(6) . .
C17 S4 Mn1 114.2(3) . .
C17 S4 Mn2 112.0(3) . .
O11 C0aa Mn1 175.8(9) . .
C22 N2 Mn2 119.6(5) . .
C23 N2 Mn2 123.7(6) . .
C23 N2 C22 116.7(3) . .
C6 N3 Mn1 122.3(5) . .
C7 N3 Mn1 121.8(5) . .
C7 N3 C6 115.9(2) . .
C18 C6 N3 123.8(7) . .
C20 C7 N3 123.6(6) . .
O12 C8 Mn2 177.3(9) . .
O13 C9 Mn1 178.4(8) . .
O14 C10 Mn1 175.0(8) . .
O4 C15 Mn2 176.3(7) . .
O5 C16 Mn2 178.3(7) . .
C21 C17 S4 121.8(7) . .
C31 C17 S4 121.8(6) . .
C31 C17 C21 116.4(7) . .
C24 C18 C6 118.7(7) . .
C34 C19 S3 123.3(6) . .
C52 C19 S3 117.9(6) . .
C52 C19 C34 118.5(8) . .
C24 C20 C7 121.3(7) . .
C47 C21 C17 127.5(9) . .
C28 C22 N2 118.9(7) . .
C26 C23 N2 127.2(8) . .
C20 C24 C18 116.5(3) . .
C38 C24 C18 120.3(8) . .
C38 C24 C20 123.1(9) . .
C27 C26 C23 118.2(8) . .
C28 C27 C26 117.1(4) . .
C27 C28 C22 121.5(8) . .
C39 C29 C31 117.7(9) . .
C29 C31 C17 120.4(8) . .
C41 C32 C34 120.5(9) . .
C32 C34 C19 121.7(9) . .
C47 C39 C29 122.1(8) . .
C46 C41 C32 119.2(7) . .
C52 C46 C41 122.6(9) . .
C39 C47 C21 115.1(9) . .
C46 C52 C19 117.1(9) . .

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1865574'
loop_
_audit_author_name
_audit_author_address
'Buthanapalli Ramakrishna'
;Department of Chemistry, Pondicherry University, Puducherry, 605014, India.
India
;
_audit_update_record             
;
2018-12-07 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H22 Mn2 N2 O10 S2'
_chemical_formula_sum            'C36 H22 Mn2 N2 O10 S2'
_chemical_formula_weight         816.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H10 N2 O2 Mn2 S2'
_chemical_oxdiff_usercomment     'RED COLOUR BLOCK, 295K, 0.75 0.38 0.2'
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'
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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2873(5)
_cell_length_b                   18.2654(9)
_cell_length_c                   17.1259(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.723(4)
_cell_angle_gamma                90.00
_cell_volume                     3489.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1830
_cell_measurement_theta_min      3.7838
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32839
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         3.79
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0173050000
_diffrn_orient_matrix_UB_12      0.0372961000
_diffrn_orient_matrix_UB_13      0.0005872000
_diffrn_orient_matrix_UB_21      0.0036634000
_diffrn_orient_matrix_UB_22      0.0028832000
_diffrn_orient_matrix_UB_23      -0.0408651000
_diffrn_orient_matrix_UB_31      -0.0610931000
_diffrn_orient_matrix_UB_32      -0.0103831000
_diffrn_orient_matrix_UB_33      -0.0091994000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6430
_reflns_number_total             8350
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0532P)²+0.7688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1028
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C9(H9), C15(H15), C19(H19), C28(H28), C30(H30),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C52(H52), C57(H57), C63(H63)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.58303(3) 0.062618(18) 0.145847(17) 0.04033(10) Uani 1 1 d . . .
Mn2 Mn 0.69181(3) 0.237863(17) 0.229958(16) 0.03514(9) Uani 1 1 d . . .
S3 S 0.51657(4) 0.16235(3) 0.21771(3) 0.03717(12) Uani 1 1 d . . .
S4 S 0.77032(5) 0.12895(3) 0.17809(3) 0.03842(12) Uani 1 1 d . . .
N1 N 0.61376(15) 0.01278(9) 0.25835(10) 0.0381(4) Uani 1 1 d . . .
N2 N 0.74646(14) 0.18723(9) 0.33993(9) 0.0354(4) Uani 1 1 d . . .
C3 C 0.72198(18) -0.01010(11) 0.29293(12) 0.0389(4) Uani 1 1 d . . .
H3 H 0.7867 -0.0043 0.2657 0.047 Uiso 1 1 calc . . R
O4 O 0.77356(13) -0.08702(9) 0.52285(9) 0.0506(4) Uani 1 1 d . . .
O5 O 0.57552(14) -0.09063(11) 0.52420(10) 0.0614(5) Uani 1 1 d . . .
C6 C 0.70327(18) 0.13178(11) 0.45879(11) 0.0373(4) Uani 1 1 d . . .
H6 H 0.6466 0.1191 0.4906 0.045 Uiso 1 1 calc . . R
O7 O 0.77433(14) 0.04414(9) 0.58792(9) 0.0494(4) Uani 1 1 d . . .
C8 C 0.66948(18) 0.16909(11) 0.38914(11) 0.0366(4) Uani 1 1 d . . .
H8 H 0.5894 0.1823 0.3756 0.044 Uiso 1 1 calc . . R
C9 C 0.52106(19) 0.00116(12) 0.29800(13) 0.0422(5) Uani 1 1 d . . .
H9 H 0.4451 0.0164 0.2750 0.051 Uiso 1 1 calc . . R
C10 C 0.64596(18) -0.05240(10) 0.40671(12) 0.0372(4) Uani 1 1 d . . .
C11 C 0.8656(2) 0.06810(12) 0.55103(12) 0.0432(5) Uani 1 1 d . . .
O12 O 0.96675(15) 0.05104(11) 0.57158(12) 0.0714(6) Uani 1 1 d . . .
O13 O 0.59401(18) 0.36885(10) 0.29640(12) 0.0693(5) Uani 1 1 d . . .
C14 C 0.82169(18) 0.11346(11) 0.48067(11) 0.0356(4) Uani 1 1 d . . .
C15 C 0.86210(19) 0.16956(13) 0.36302(12) 0.0443(5) Uani 1 1 d . . .
H15 H 0.9175 0.1823 0.3303 0.053 Uiso 1 1 calc . . R
C16 C 0.63202(19) 0.27373(12) 0.13434(13) 0.0446(5) Uani 1 1 d . . .
C17 C 0.4379(2) 0.02050(14) 0.12359(14) 0.0531(6) Uani 1 1 d . . .
O18 O 0.58973(17) 0.29659(11) 0.07493(10) 0.0680(5) Uani 1 1 d . . .
C19 C 0.74208(18) -0.04182(11) 0.36699(12) 0.0391(4) Uani 1 1 d . . .
H19 H 0.8189 -0.0558 0.3896 0.047 Uiso 1 1 calc . . R
C20 C 0.80379(19) -0.01491(14) 0.63886(13) 0.0478(5) Uani 1 1 d . . .
C21 C 0.8314(2) 0.28684(13) 0.23515(13) 0.0461(5) Uani 1 1 d . . .
O22 O 0.91854(17) 0.31886(11) 0.23813(12) 0.0715(5) Uani 1 1 d . . .
C23 C 0.38371(19) 0.20960(12) 0.17736(13) 0.0438(5) Uani 1 1 d . . .
C24 C 0.83439(19) 0.14169(13) 0.08982(12) 0.0436(5) Uani 1 1 d . . .
C25 C 0.65762(19) -0.07944(11) 0.48923(13) 0.0415(5) Uani 1 1 d . . .
C26 C 0.6480(2) -0.01552(15) 0.10357(14) 0.0557(6) Uani 1 1 d . . .
C27 C 0.5628(2) 0.10935(14) 0.05191(14) 0.0517(6) Uani 1 1 d . . .
C28 C 0.53300(19) -0.03185(11) 0.37014(13) 0.0426(5) Uani 1 1 d . . .
H28 H 0.4661 -0.0405 0.3945 0.051 Uiso 1 1 calc . . R
C29 C 0.6299(2) 0.31609(13) 0.27304(13) 0.0448(5) Uani 1 1 d . . .
C30 C 0.90255(19) 0.13386(12) 0.43211(12) 0.0432(5) Uani 1 1 d . . .
H30 H 0.9837 0.1235 0.4461 0.052 Uiso 1 1 calc . . R
O31 O 0.6863(2) -0.06582(12) 0.07706(13) 0.0831(6) Uani 1 1 d . . .
C32 C 0.79738(19) -0.08329(13) 0.60549(13) 0.0462(5) Uani 1 1 d . . .
O33 O 0.55178(18) 0.13881(12) -0.00754(10) 0.0736(6) Uani 1 1 d . . .
C34 C 0.8368(2) -0.00574(17) 0.71845(14) 0.0629(7) Uani 1 1 d . . .
H34 H 0.8411 0.0407 0.7409 0.076 Uiso 1 1 calc . . R
O35 O 0.34573(18) -0.00622(13) 0.10879(13) 0.0831(6) Uani 1 1 d . . .
C37 C 0.3433(2) 0.26514(14) 0.22128(18) 0.0613(7) Uani 1 1 d . . .
H37 H 0.3890 0.2795 0.2686 0.074 Uiso 1 1 calc . . R
C38 C 0.8480(2) 0.20888(16) 0.05609(14) 0.0586(6) Uani 1 1 d . . .
H38 H 0.8254 0.2510 0.0805 0.070 Uiso 1 1 calc . . R
C39 C 0.3154(2) 0.19029(15) 0.10707(14) 0.0565(6) Uani 1 1 d . . .
H39 H 0.3425 0.1544 0.0756 0.068 Uiso 1 1 calc . . R
C40 C 0.8233(2) -0.14424(15) 0.65157(16) 0.0595(6) Uani 1 1 d . . .
H40 H 0.8180 -0.1909 0.6295 0.071 Uiso 1 1 calc . . R
C42 C 0.2057(2) 0.2244(2) 0.08297(18) 0.0754(9) Uani 1 1 d . . .
H42 H 0.1590 0.2099 0.0361 0.090 Uiso 1 1 calc . . R
C43 C 0.1662(3) 0.27807(19) 0.1267(2) 0.0781(10) Uani 1 1 d . . .
H43 H 0.0926 0.3002 0.1100 0.094 Uiso 1 1 calc . . R
C44 C 0.2346(3) 0.29984(15) 0.1953(2) 0.0765(9) Uani 1 1 d . . .
H44 H 0.2086 0.3378 0.2248 0.092 Uiso 1 1 calc . . R
C45 C 0.8710(3) 0.08021(17) 0.05322(17) 0.0704(8) Uani 1 1 d . . .
H45 H 0.8653 0.0343 0.0759 0.084 Uiso 1 1 calc . . R
C46 C 0.8574(2) -0.13443(18) 0.73165(17) 0.0696(8) Uani 1 1 d . . .
H46 H 0.8767 -0.1751 0.7638 0.084 Uiso 1 1 calc . . R
C48 C 0.9272(3) 0.1538(2) -0.05042(17) 0.0830(10) Uani 1 1 d . . .
H48 H 0.9567 0.1579 -0.0981 0.100 Uiso 1 1 calc . . R
C52 C 0.8635(3) -0.06693(19) 0.76443(16) 0.0730(8) Uani 1 1 d . . .
H52 H 0.8860 -0.0619 0.8187 0.088 Uiso 1 1 calc . . R
C57 C 0.9164(3) 0.0868(2) -0.01729(19) 0.0871(10) Uani 1 1 d . . .
H57 H 0.9396 0.0451 -0.0422 0.105 Uiso 1 1 calc . . R
C63 C 0.8949(3) 0.21445(19) -0.01349(16) 0.0733(8) Uani 1 1 d . . .
H63 H 0.9043 0.2603 -0.0353 0.088 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 S3 2.3823(6) . ?
Mn1 S4 2.4264(6) . ?
Mn1 N1 2.1115(17) . ?
Mn1 C17 1.798(3) . ?
Mn1 C26 1.806(3) . ?
Mn1 C27 1.805(2) . ?
Mn2 S3 2.3943(6) . ?
Mn2 S4 2.4022(6) . ?
Mn2 N2 2.1048(16) . ?
Mn2 C16 1.797(2) . ?
Mn2 C21 1.803(2) . ?
Mn2 C29 1.797(2) . ?
S3 C23 1.777(2) . ?
S4 C24 1.787(2) . ?
N1 C3 1.341(3) . ?
N1 C9 1.348(3) . ?
N2 C8 1.341(2) . ?
N2 C15 1.345(3) . ?
C3 H3 0.9300 . ?
C3 C19 1.381(3) . ?
O4 C25 1.355(3) . ?
O4 C32 1.401(3) . ?
O5 C25 1.195(3) . ?
C6 H6 0.9300 . ?
C6 C8 1.376(3) . ?
C6 C14 1.374(3) . ?
O7 C11 1.360(3) . ?
O7 C20 1.395(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C28 1.363(3) . ?
C10 C19 1.379(3) . ?
C10 C25 1.484(3) . ?
C10 C28 1.384(3) . ?
C11 O12 1.184(3) . ?
C11 C14 1.484(3) . ?
O13 C29 1.141(3) . ?
C14 C30 1.376(3) . ?
C15 H15 0.9300 . ?
C15 C30 1.367(3) . ?
C16 O18 1.136(3) . ?
C17 O35 1.142(3) . ?
C19 H19 0.9300 . ?
C20 C32 1.371(3) . ?
C20 C34 1.368(3) . ?
C21 O22 1.138(3) . ?
C23 C37 1.381(3) . ?
C23 C39 1.374(3) . ?
C24 C38 1.375(3) . ?
C24 C45 1.380(3) . ?
C26 O31 1.138(3) . ?
C27 O33 1.142(3) . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?
C32 C40 1.370(3) . ?
C34 H34 0.9300 . ?
C34 C52 1.374(4) . ?
C37 H37 0.9300 . ?
C37 C44 1.392(4) . ?
C38 H38 0.9300 . ?
C38 C63 1.379(3) . ?
C39 H39 0.9300 . ?
C39 C42 1.391(4) . ?
C40 H40 0.9300 . ?
C40 C46 1.379(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.350(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.364(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C57 1.386(4) . ?
C46 H46 0.9300 . ?
C46 C52 1.352(4) . ?
C48 H48 0.9300 . ?
C48 C57 1.363(5) . ?
C48 C63 1.353(5) . ?
C52 H52 0.9300 . ?
C57 H57 0.9300 . ?
C63 H63 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
S3 Mn1 S4 80.349(19) . . ?
N1 Mn1 S3 83.07(5) . . ?
N1 Mn1 S4 89.47(5) . . ?
C17 Mn1 S3 95.08(8) . . ?
C17 Mn1 S4 175.16(8) . . ?
C17 Mn1 N1 91.56(9) . . ?
C17 Mn1 C26 89.39(11) . . ?
C17 Mn1 C27 91.47(11) . . ?
C26 Mn1 S3 172.06(8) . . ?
C26 Mn1 S4 95.33(8) . . ?
C26 Mn1 N1 90.26(9) . . ?
C27 Mn1 S3 95.26(8) . . ?
C27 Mn1 S4 87.40(8) . . ?
C27 Mn1 N1 176.66(9) . . ?
C27 Mn1 C26 91.17(11) . . ?
S3 Mn2 S4 80.60(2) . . ?
N2 Mn2 S3 87.22(5) . . ?
N2 Mn2 S4 83.83(5) . . ?
C16 Mn2 S3 86.51(7) . . ?
C16 Mn2 S4 94.22(7) . . ?
C16 Mn2 N2 173.66(8) . . ?
C16 Mn2 C21 93.94(10) . . ?
C21 Mn2 S3 174.07(8) . . ?
C21 Mn2 S4 93.46(8) . . ?
C21 Mn2 N2 92.21(8) . . ?
C29 Mn2 S3 97.27(7) . . ?
C29 Mn2 S4 176.66(7) . . ?
C29 Mn2 N2 93.52(8) . . ?
C29 Mn2 C16 88.20(10) . . ?
C29 Mn2 C21 88.66(10) . . ?
Mn1 S3 Mn2 99.50(2) . . ?
C23 S3 Mn1 118.93(8) . . ?
C23 S3 Mn2 113.05(7) . . ?
Mn2 S4 Mn1 98.06(2) . . ?
C24 S4 Mn1 108.83(7) . . ?
C24 S4 Mn2 115.10(8) . . ?
C3 N1 Mn1 123.36(14) . . ?
C3 N1 C9 116.95(18) . . ?
C9 N1 Mn1 119.67(14) . . ?
C8 N2 Mn2 122.76(13) . . ?
C8 N2 C15 116.66(17) . . ?
C15 N2 Mn2 120.55(13) . . ?
N1 C3 H3 118.4 . . ?
N1 C3 C19 123.23(19) . . ?
C19 C3 H3 118.4 . . ?
C25 O4 C32 116.70(16) . . ?
C8 C6 H6 120.4 . . ?
C14 C6 H6 120.4 . . ?
C14 C6 C8 119.16(19) . . ?
C11 O7 C20 114.43(17) . . ?
N2 C8 C6 123.11(18) . . ?
N2 C8 H8 118.4 . . ?
C6 C8 H8 118.4 . . ?
N1 C9 H9 118.4 . . ?
N1 C9 C28 123.29(19) . . ?
C28 C9 H9 118.4 . . ?
C19 C10 C25 123.62(18) . . ?
C19 C10 C28 118.58(19) . . ?
C28 C10 C25 117.62(19) . . ?
O7 C11 C14 111.91(18) . . ?
O12 C11 O7 122.78(19) . . ?
O12 C11 C14 125.2(2) . . ?
C6 C14 C11 123.29(18) . . ?
C6 C14 C30 118.45(18) . . ?
C30 C14 C11 118.11(18) . . ?
N2 C15 H15 118.3 . . ?
N2 C15 C30 123.42(19) . . ?
C30 C15 H15 118.3 . . ?
O18 C16 Mn2 177.2(2) . . ?
O35 C17 Mn1 179.4(2) . . ?
C3 C19 H19 120.7 . . ?
C10 C19 C3 118.67(19) . . ?
C10 C19 H19 120.7 . . ?
C32 C20 O7 116.82(19) . . ?
C34 C20 O7 122.1(2) . . ?
C34 C20 C32 121.1(2) . . ?
O22 C21 Mn2 178.8(2) . . ?
C37 C23 S3 118.30(18) . . ?
C39 C23 S3 123.01(19) . . ?
C39 C23 C37 118.5(2) . . ?
C38 C24 S4 123.85(18) . . ?
C38 C24 C45 118.4(2) . . ?
C45 C24 S4 117.77(19) . . ?
O4 C25 C10 112.29(18) . . ?
O5 C25 O4 122.8(2) . . ?
O5 C25 C10 124.8(2) . . ?
O31 C26 Mn1 178.2(2) . . ?
O33 C27 Mn1 179.0(2) . . ?
C9 C28 C10 119.2(2) . . ?
C9 C28 H28 120.4 . . ?
C10 C28 H28 120.4 . . ?
O13 C29 Mn2 175.0(2) . . ?
C14 C30 H30 120.4 . . ?
C15 C30 C14 119.15(19) . . ?
C15 C30 H30 120.4 . . ?
C20 C32 O4 117.08(19) . . ?
C40 C32 O4 122.2(2) . . ?
C40 C32 C20 120.5(2) . . ?
C20 C34 H34 120.8 . . ?
C20 C34 C52 118.3(3) . . ?
C52 C34 H34 120.8 . . ?
C23 C37 H37 119.7 . . ?
C23 C37 C44 120.6(3) . . ?
C44 C37 H37 119.7 . . ?
C24 C38 H38 119.6 . . ?
C24 C38 C63 120.7(3) . . ?
C63 C38 H38 119.6 . . ?
C23 C39 H39 120.0 . . ?
C23 C39 C42 120.1(3) . . ?
C42 C39 H39 120.0 . . ?
C32 C40 H40 121.0 . . ?
C32 C40 C46 118.0(3) . . ?
C46 C40 H40 121.0 . . ?
C39 C42 H42 119.5 . . ?
C43 C42 C39 121.0(3) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(3) . . ?
C44 C43 H43 120.0 . . ?
C37 C44 H44 120.1 . . ?
C43 C44 C37 119.9(3) . . ?
C43 C44 H44 120.1 . . ?
C24 C45 H45 120.0 . . ?
C24 C45 C57 120.1(3) . . ?
C57 C45 H45 120.0 . . ?
C40 C46 H46 119.3 . . ?
C52 C46 C40 121.4(2) . . ?
C52 C46 H46 119.3 . . ?
C57 C48 H48 120.2 . . ?
C63 C48 H48 120.2 . . ?
C63 C48 C57 119.5(3) . . ?
C34 C52 H52 119.6 . . ?
C46 C52 C34 120.7(3) . . ?
C46 C52 H52 119.6 . . ?
C45 C57 H57 119.7 . . ?
C48 C57 C45 120.6(3) . . ?
C48 C57 H57 119.7 . . ?
C38 C63 H63 119.7 . . ?
C48 C63 C38 120.7(3) . . ?
C48 C63 H63 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 S3 C23 C37 177.12(16) . . . . ?
Mn1 S3 C23 C39 1.5(2) . . . . ?
Mn1 S4 C24 C38 113.99(19) . . . . ?
Mn1 S4 C24 C45 -65.3(2) . . . . ?
Mn1 N1 C3 C19 179.12(15) . . . . ?
Mn1 N1 C9 C28 178.76(16) . . . . ?
Mn2 S3 C23 C37 -66.76(19) . . . . ?
Mn2 S3 C23 C39 117.64(18) . . . . ?
Mn2 S4 C24 C38 5.1(2) . . . . ?
Mn2 S4 C24 C45 -174.20(18) . . . . ?
Mn2 N2 C8 C6 175.69(15) . . . . ?
Mn2 N2 C15 C30 -177.14(18) . . . . ?
S3 Mn1 S4 Mn2 -9.239(19) . . . . ?
S3 Mn1 S4 C24 -129.31(8) . . . . ?
S3 Mn1 N1 C3 -119.93(15) . . . . ?
S3 Mn1 N1 C9 61.66(14) . . . . ?
S3 Mn1 C17 O35 122(24) . . . . ?
S3 Mn1 C26 O31 108(7) . . . . ?
S3 Mn1 C27 O33 119(13) . . . . ?
S3 Mn2 S4 Mn1 9.185(19) . . . . ?
S3 Mn2 S4 C24 124.42(8) . . . . ?
S3 Mn2 N2 C8 -37.48(15) . . . . ?
S3 Mn2 N2 C15 140.57(16) . . . . ?
S3 Mn2 C16 O18 44(4) . . . . ?
S3 Mn2 C21 O22 146(10) . . . . ?
S3 Mn2 C29 O13 -132(2) . . . . ?
S3 C23 C37 C44 -174.7(2) . . . . ?
S3 C23 C39 C42 173.0(2) . . . . ?
S4 Mn1 S3 Mn2 9.306(19) . . . . ?
S4 Mn1 S3 C23 132.41(8) . . . . ?
S4 Mn1 N1 C3 -39.59(15) . . . . ?
S4 Mn1 N1 C9 142.00(15) . . . . ?
S4 Mn1 C17 O35 103(23) . . . . ?
S4 Mn1 C26 O31 164(8) . . . . ?
S4 Mn1 C27 O33 39(13) . . . . ?
S4 Mn2 S3 Mn1 -9.394(19) . . . . ?
S4 Mn2 S3 C23 -136.58(9) . . . . ?
S4 Mn2 N2 C8 -118.32(15) . . . . ?
S4 Mn2 N2 C15 59.73(16) . . . . ?
S4 Mn2 C16 O18 125(4) . . . . ?
S4 Mn2 C21 O22 146(10) . . . . ?
S4 Mn2 C29 O13 177.7(15) . . . . ?
S4 C24 C38 C63 -178.0(2) . . . . ?
S4 C24 C45 C57 177.1(2) . . . . ?
N1 Mn1 S3 Mn2 99.95(5) . . . . ?
N1 Mn1 S3 C23 -136.94(9) . . . . ?
N1 Mn1 S4 Mn2 -92.30(5) . . . . ?
N1 Mn1 S4 C24 147.64(9) . . . . ?
N1 Mn1 C17 O35 -155(100) . . . . ?
N1 Mn1 C26 O31 75(8) . . . . ?
N1 Mn1 C27 O33 59(14) . . . . ?
N1 C3 C19 C10 1.8(3) . . . . ?
N1 C9 C28 C10 2.5(3) . . . . ?
N2 Mn2 S3 Mn1 -93.59(5) . . . . ?
N2 Mn2 S3 C23 139.22(10) . . . . ?
N2 Mn2 S4 Mn1 97.37(5) . . . . ?
N2 Mn2 S4 C24 -147.39(9) . . . . ?
N2 Mn2 C16 O18 53(5) . . . . ?
N2 Mn2 C21 O22 -130(10) . . . . ?
N2 Mn2 C29 O13 140(2) . . . . ?
N2 C15 C30 C14 1.1(4) . . . . ?
C3 N1 C9 C28 0.2(3) . . . . ?
O4 C32 C40 C46 173.5(2) . . . . ?
C6 C14 C30 C15 -1.9(3) . . . . ?
O7 C11 C14 C6 3.3(3) . . . . ?
O7 C11 C14 C30 -172.14(19) . . . . ?
O7 C20 C32 O4 6.1(3) . . . . ?
O7 C20 C32 C40 -179.1(2) . . . . ?
O7 C20 C34 C52 179.5(2) . . . . ?
C8 N2 C15 C30 1.0(3) . . . . ?
C8 C6 C14 C11 -174.82(19) . . . . ?
C8 C6 C14 C30 0.6(3) . . . . ?
C9 N1 C3 C19 -2.4(3) . . . . ?
C11 O7 C20 C32 -83.5(2) . . . . ?
C11 O7 C20 C34 96.9(3) . . . . ?
C11 C14 C30 C15 173.7(2) . . . . ?
O12 C11 C14 C6 179.8(2) . . . . ?
O12 C11 C14 C30 4.3(3) . . . . ?
C14 C6 C8 N2 1.7(3) . . . . ?
C15 N2 C8 C6 -2.4(3) . . . . ?
C16 Mn2 S3 Mn1 85.47(7) . . . . ?
C16 Mn2 S3 C23 -41.71(11) . . . . ?
C16 Mn2 S4 Mn1 -76.56(7) . . . . ?
C16 Mn2 S4 C24 38.67(10) . . . . ?
C16 Mn2 N2 C8 -45.9(8) . . . . ?
C16 Mn2 N2 C15 132.1(8) . . . . ?
C16 Mn2 C21 O22 52(10) . . . . ?
C16 Mn2 C29 O13 -46(2) . . . . ?
C17 Mn1 S3 Mn2 -169.09(8) . . . . ?
C17 Mn1 S3 C23 -45.98(11) . . . . ?
C17 Mn1 S4 Mn2 10.0(9) . . . . ?
C17 Mn1 S4 C24 -110.0(9) . . . . ?
C17 Mn1 N1 C3 145.14(17) . . . . ?
C17 Mn1 N1 C9 -33.27(17) . . . . ?
C17 Mn1 C26 O31 -17(8) . . . . ?
C17 Mn1 C27 O33 -146(13) . . . . ?
C19 C10 C25 O4 4.8(3) . . . . ?
C19 C10 C25 O5 -178.2(2) . . . . ?
C19 C10 C28 C9 -3.0(3) . . . . ?
C20 O7 C11 O12 -14.6(3) . . . . ?
C20 O7 C11 C14 161.98(18) . . . . ?
C20 C32 C40 C46 -0.9(4) . . . . ?
C20 C34 C52 C46 0.1(4) . . . . ?
C21 Mn2 S3 Mn1 -9.1(7) . . . . ?
C21 Mn2 S3 C23 -136.2(7) . . . . ?
C21 Mn2 S4 Mn1 -170.78(7) . . . . ?
C21 Mn2 S4 C24 -55.54(10) . . . . ?
C21 Mn2 N2 C8 148.43(17) . . . . ?
C21 Mn2 N2 C15 -33.52(17) . . . . ?
C21 Mn2 C16 O18 -141(4) . . . . ?
C21 Mn2 C29 O13 48(2) . . . . ?
C23 C37 C44 C43 1.1(4) . . . . ?
C23 C39 C42 C43 1.9(4) . . . . ?
C24 C38 C63 C48 0.7(4) . . . . ?
C24 C45 C57 C48 1.2(5) . . . . ?
C25 O4 C32 C20 -80.3(2) . . . . ?
C25 O4 C32 C40 105.1(2) . . . . ?
C25 C10 C19 C3 -174.11(18) . . . . ?
C25 C10 C28 C9 172.38(19) . . . . ?
C26 Mn1 S3 Mn2 66.9(6) . . . . ?
C26 Mn1 S3 C23 -170.0(6) . . . . ?
C26 Mn1 S4 Mn2 177.49(8) . . . . ?
C26 Mn1 S4 C24 57.42(11) . . . . ?
C26 Mn1 N1 C3 55.75(17) . . . . ?
C26 Mn1 N1 C9 -122.67(17) . . . . ?
C26 Mn1 C17 O35 -65(24) . . . . ?
C26 Mn1 C27 O33 -57(13) . . . . ?
C27 Mn1 S3 Mn2 -77.14(8) . . . . ?
C27 Mn1 S3 C23 45.97(11) . . . . ?
C27 Mn1 S4 Mn2 86.55(8) . . . . ?
C27 Mn1 S4 C24 -33.51(11) . . . . ?
C27 Mn1 N1 C3 -59.7(16) . . . . ?
C27 Mn1 N1 C9 121.9(16) . . . . ?
C27 Mn1 C17 O35 26(24) . . . . ?
C27 Mn1 C26 O31 -108(8) . . . . ?
C28 C10 C19 C3 1.0(3) . . . . ?
C28 C10 C25 O4 -170.39(18) . . . . ?
C28 C10 C25 O5 6.7(3) . . . . ?
C29 Mn2 S3 Mn1 173.21(7) . . . . ?
C29 Mn2 S3 C23 46.02(11) . . . . ?
C29 Mn2 S4 Mn1 59.8(13) . . . . ?
C29 Mn2 S4 C24 175.1(13) . . . . ?
C29 Mn2 N2 C8 59.64(16) . . . . ?
C29 Mn2 N2 C15 -122.31(17) . . . . ?
C29 Mn2 C16 O18 -53(4) . . . . ?
C29 Mn2 C21 O22 -37(10) . . . . ?
C32 O4 C25 O5 -21.8(3) . . . . ?
C32 O4 C25 C10 155.26(18) . . . . ?
C32 C20 C34 C52 0.0(4) . . . . ?
C32 C40 C46 C52 1.1(4) . . . . ?
C34 C20 C32 O4 -174.3(2) . . . . ?
C34 C20 C32 C40 0.5(4) . . . . ?
C37 C23 C39 C42 -2.6(4) . . . . ?
C38 C24 C45 C57 -2.2(4) . . . . ?
C39 C23 C37 C44 1.1(4) . . . . ?
C39 C42 C43 C44 0.3(4) . . . . ?
C40 C46 C52 C34 -0.7(5) . . . . ?
C42 C43 C44 C37 -1.8(4) . . . . ?
C45 C24 C38 C63 1.3(4) . . . . ?
C57 C48 C63 C38 -1.8(5) . . . . ?
C63 C48 C57 C45 0.9(5) . . . . ?

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1865575'
loop_
_audit_author_name
_audit_author_address
'Buthanapalli Ramakrishna'
;Department of Chemistry Pondicherry University Puducherry India
India
;
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_date             2019-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H26 Mn2 N2 O11 S2'
_chemical_formula_sum            'C34 H23 Mn2 N2 O11 S2'
_chemical_formula_weight         809.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C6 H8 N4 O4 Mn1 Se1'
_chemical_oxdiff_usercomment     'YELLOW COLOURBLOCK, 200K, 0.28 0.14 0.06'
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'
S S 0.1246 0.1234 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.6906(2)
_cell_length_b                   14.7229(3)
_cell_length_c                   20.8244(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.952(2)
_cell_angle_gamma                90.00
_cell_volume                     3462.92(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10125
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      29.1895
_cell_measurement_theta_min      3.5819
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellowish
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34581
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         3.59
_diffrn_ambient_temperature      200.00(14)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00  -17.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -77.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   31.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   57.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00    8.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -37.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   50.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
  5 omega  -82.00  -57.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  141.0000   42.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  -58.00  -31.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -37.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega  -23.00    4.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   57.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega  -22.00   51.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   57.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
  9 omega  -17.00   10.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega  -24.00    3.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega  -10.00   25.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega  -92.00  -21.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  161.0000  -88.0000 71

#__ type_ start__ end____ width___ exp.time_
 13 omega  -44.00  -14.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  141.0000   42.0000 30

#__ type_ start__ end____ width___ exp.time_
 14 omega   15.00   42.00   1.0000   38.6800
omega____ theta____ kappa____ phi______ frames
    -       19.0585  -77.0000  120.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0012754000
_diffrn_orient_matrix_UB_12      -0.0467865000
_diffrn_orient_matrix_UB_13      -0.0079426000
_diffrn_orient_matrix_UB_21      0.0075894000
_diffrn_orient_matrix_UB_22      -0.0112953000
_diffrn_orient_matrix_UB_23      0.0339494000
_diffrn_orient_matrix_UB_31      -0.0623202000
_diffrn_orient_matrix_UB_32      -0.0023260000
_diffrn_orient_matrix_UB_33      -0.0051958000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6744
_reflns_number_total             8331
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0281P)²+1.1401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C21(H21A,H21B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C14(H14), C20(H20), C23(H23), C24(H24), C28(H28), C32(H32), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45),
  C5(H5), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.35755(2) 0.375120(16) 0.062298(12) 0.01919(6) Uani 1 1 d . . .
Mn2 Mn 0.30550(2) 0.279787(17) 0.213448(12) 0.02247(7) Uani 1 1 d . . .
S1 S 0.45844(3) 0.28966(3) 0.15642(2) 0.02112(9) Uani 1 1 d . . .
S2 S 0.19406(3) 0.34930(3) 0.11165(2) 0.02119(9) Uani 1 1 d . . .
O1 O 0.32195(10) -0.04125(8) -0.10836(6) 0.0276(3) Uani 1 1 d . . .
N2 N 0.26784(12) 0.15330(9) 0.16473(7) 0.0250(3) Uani 1 1 d . . .
N1 N 0.31905(11) 0.24930(9) 0.01363(7) 0.0209(3) Uani 1 1 d . . .
O4 O 0.29065(10) -0.15396(8) 0.07051(6) 0.0288(3) Uani 1 1 d . . .
C3 C 0.38135(14) 0.48236(12) 0.10624(9) 0.0253(4) Uani 1 1 d . . .
O8 O 0.09338(11) -0.13495(9) 0.04984(7) 0.0403(3) Uani 1 1 d . . .
C9 C 0.38257(15) 0.11536(12) -0.03292(8) 0.0265(4) Uani 1 1 d . . .
H9 H 0.4442 0.0773 -0.0364 0.032 Uiso 1 1 calc . . R
C10 C 0.12734(13) 0.45511(11) 0.12421(8) 0.0215(3) Uani 1 1 d . . .
O3 O 0.39268(12) 0.55009(9) 0.13396(7) 0.0395(3) Uani 1 1 d . . .
O12 O 0.38484(12) 0.45716(10) 0.27392(7) 0.0443(4) Uani 1 1 d . . .
C13 C 0.22197(15) -0.01537(11) 0.10140(8) 0.0250(4) Uani 1 1 d . . .
C14 C 0.17797(15) 0.15414(12) -0.05994(9) 0.0267(4) Uani 1 1 d . . .
H14 H 0.0994 0.1427 -0.0819 0.032 Uiso 1 1 calc . . R
O2 O 0.56331(11) 0.39947(9) 0.00714(7) 0.0368(3) Uani 1 1 d . . .
O5 O 0.23586(12) 0.46907(10) -0.06173(7) 0.0418(3) Uani 1 1 d . . .
C19 C 0.19331(15) -0.10721(12) 0.07070(9) 0.0274(4) Uani 1 1 d . . .
C20 C 0.33495(15) 0.00705(12) 0.13867(9) 0.0279(4) Uani 1 1 d . . .
H20 H 0.3972 -0.0337 0.1428 0.034 Uiso 1 1 calc . . R
C21 C 0.29705(16) -0.12123(12) -0.15089(9) 0.0286(4) Uani 1 1 d . . .
H21A H 0.3711 -0.1485 -0.1539 0.034 Uiso 1 1 calc . . R
H21B H 0.2536 -0.1032 -0.1953 0.034 Uiso 1 1 calc . . R
C22 C 0.35045(15) 0.38888(13) 0.25003(9) 0.0286(4) Uani 1 1 d . . .
C23 C 0.40495(14) 0.19187(12) 0.00686(8) 0.0250(4) Uani 1 1 d . . .
H23 H 0.4827 0.2042 0.0300 0.030 Uiso 1 1 calc . . R
C24 C 0.20731(14) 0.22861(12) -0.01951(8) 0.0255(4) Uani 1 1 d . . .
H24 H 0.1467 0.2669 -0.0147 0.031 Uiso 1 1 calc . . R
C25 C 0.26681(14) 0.09605(11) -0.06764(8) 0.0232(3) Uani 1 1 d . . .
O26 O 0.10038(14) 0.26414(11) 0.27048(9) 0.0578(5) Uani 1 1 d . . .
C27 C 0.59768(14) 0.33337(12) 0.20274(8) 0.0239(3) Uani 1 1 d . . .
C28 C 0.04166(15) 0.55813(13) 0.18899(9) 0.0325(4) Uani 1 1 d . . .
H28 H 0.0220 0.5715 0.2285 0.039 Uiso 1 1 calc . . R
C29 C 0.23250(15) 0.01666(12) -0.11319(8) 0.0269(4) Uani 1 1 d . . .
O30 O 0.13469(12) 0.00712(10) -0.14962(7) 0.0420(3) Uani 1 1 d . . .
C32 C 0.66338(15) 0.28173(13) 0.25575(8) 0.0290(4) Uani 1 1 d . . .
H32 H 0.6292 0.2316 0.2706 0.035 Uiso 1 1 calc . . R
C33 C 0.39093(17) 0.22865(14) 0.28979(10) 0.0359(4) Uani 1 1 d . . .
C34 C 0.01558(15) 0.61971(13) 0.13738(10) 0.0314(4) Uani 1 1 d . . .
H34 H -0.0212 0.6745 0.1419 0.038 Uiso 1 1 calc . . R
C35 C 0.17838(17) 0.27096(12) 0.24726(10) 0.0327(4) Uani 1 1 d . . .
C36 C 0.09676(15) 0.47653(12) 0.18267(9) 0.0290(4) Uani 1 1 d . . .
H36 H 0.1135 0.4356 0.2179 0.035 Uiso 1 1 calc . . R
C37 C 0.64981(15) 0.41002(13) 0.18325(9) 0.0309(4) Uani 1 1 d . . .
H37 H 0.6066 0.4462 0.1489 0.037 Uiso 1 1 calc . . R
C38 C 0.35347(15) 0.09068(12) 0.16943(9) 0.0274(4) Uani 1 1 d . . .
H38 H 0.4293 0.1046 0.1948 0.033 Uiso 1 1 calc . . R
C39 C 0.10002(15) 0.51752(12) 0.07241(9) 0.0294(4) Uani 1 1 d . . .
H39 H 0.1192 0.5044 0.0327 0.035 Uiso 1 1 calc . . R
C42 C 0.04473(16) 0.59891(13) 0.07899(10) 0.0329(4) Uani 1 1 d . . .
H42 H 0.0271 0.6398 0.0438 0.039 Uiso 1 1 calc . . R
C43 C 0.77963(16) 0.30530(14) 0.28621(9) 0.0345(4) Uani 1 1 d . . .
H43 H 0.8231 0.2699 0.3210 0.041 Uiso 1 1 calc . . R
C44 C 0.83179(16) 0.37995(15) 0.26597(9) 0.0379(5) Uani 1 1 d . . .
H44 H 0.9101 0.3946 0.2864 0.046 Uiso 1 1 calc . . R
C45 C 0.76637(16) 0.43287(15) 0.21491(10) 0.0375(5) Uani 1 1 d . . .
H45 H 0.8004 0.4842 0.2015 0.045 Uiso 1 1 calc . . R
O6 O 0.43909(15) 0.20230(12) 0.34138(8) 0.0612(5) Uani 1 1 d . . .
C5 C 0.15864(15) 0.13016(12) 0.12853(10) 0.0312(4) Uani 1 1 d . . .
H5 H 0.0978 0.1721 0.1246 0.037 Uiso 1 1 calc . . R
C7 C 0.13259(15) 0.04790(13) 0.09718(10) 0.0317(4) Uani 1 1 d . . .
H7 H 0.0556 0.0347 0.0733 0.038 Uiso 1 1 calc . . R
C2 C 0.48553(15) 0.38861(11) 0.03029(8) 0.0249(4) Uani 1 1 d . . .
C1 C 0.27757(15) 0.43193(12) -0.01302(9) 0.0266(4) Uani 1 1 d . . .
O7 O 0.28893(10) -0.21109(9) -0.05867(6) 0.0324(3) Uani 1 1 d . . .
C4 C 0.22062(16) -0.26008(13) -0.02313(9) 0.0310(4) Uani 1 1 d . . .
H4A H 0.2182 -0.3239 -0.0350 0.037 Uiso 1 1 calc . . R
H4B H 0.1401 -0.2371 -0.0341 0.037 Uiso 1 1 calc . . R
C6 C 0.22605(16) -0.18989(12) -0.12439(9) 0.0295(4) Uani 1 1 d . . .
H6A H 0.1489 -0.1652 -0.1249 0.035 Uiso 1 1 calc . . R
H6B H 0.2147 -0.2442 -0.1517 0.035 Uiso 1 1 calc . . R
C8 C 0.27685(17) -0.24862(12) 0.04989(9) 0.0310(4) Uani 1 1 d . . .
H8A H 0.2286 -0.2794 0.0747 0.037 Uiso 1 1 calc . . R
H8B H 0.3541 -0.2775 0.0608 0.037 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 S1 2.3713(5) . ?
Mn1 S2 2.4223(4) . ?
Mn1 N1 2.1037(14) . ?
Mn1 C3 1.8100(18) . ?
Mn1 C2 1.7990(17) . ?
Mn1 C1 1.8103(19) . ?
Mn2 S1 2.3925(4) . ?
Mn2 S2 2.4111(5) . ?
Mn2 N2 2.1121(15) . ?
Mn2 C22 1.7971(19) . ?
Mn2 C33 1.809(2) . ?
Mn2 C35 1.8059(18) . ?
S1 C27 1.7844(17) . ?
S2 C10 1.7914(16) . ?
O1 C21 1.4570(19) . ?
O1 C29 1.333(2) . ?
N2 C38 1.346(2) . ?
N2 C5 1.348(2) . ?
N1 C23 1.348(2) . ?
N1 C24 1.346(2) . ?
O4 C19 1.331(2) . ?
O4 C8 1.455(2) . ?
C3 O3 1.143(2) . ?
O8 C19 1.208(2) . ?
C9 H9 0.9300 . ?
C9 C23 1.383(2) . ?
C9 C25 1.389(2) . ?
C10 C36 1.391(2) . ?
C10 C39 1.390(2) . ?
O12 C22 1.147(2) . ?
C13 C19 1.496(2) . ?
C13 C20 1.388(2) . ?
C13 C7 1.386(2) . ?
C14 H14 0.9300 . ?
C14 C24 1.371(2) . ?
C14 C25 1.386(2) . ?
O2 C2 1.1451(19) . ?
O5 C1 1.145(2) . ?
C20 H20 0.9300 . ?
C20 C38 1.379(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C6 1.501(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C29 1.494(2) . ?
O26 C35 1.141(2) . ?
C27 C32 1.396(2) . ?
C27 C37 1.392(2) . ?
C28 H28 0.9300 . ?
C28 C34 1.379(3) . ?
C28 C36 1.385(2) . ?
C29 O30 1.206(2) . ?
C32 H32 0.9300 . ?
C32 C43 1.387(3) . ?
C33 O6 1.144(2) . ?
C34 H34 0.9300 . ?
C34 C42 1.379(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C45 1.393(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C42 1.385(2) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.375(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(3) . ?
C45 H45 0.9300 . ?
C5 H5 0.9300 . ?
C5 C7 1.372(3) . ?
C7 H7 0.9300 . ?
O7 C4 1.418(2) . ?
O7 C6 1.411(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C8 1.502(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
S1 Mn1 S2 81.064(15) . . ?
N1 Mn1 S1 85.99(4) . . ?
N1 Mn1 S2 88.40(4) . . ?
C3 Mn1 S1 93.79(6) . . ?
C3 Mn1 S2 87.57(5) . . ?
C3 Mn1 N1 175.95(6) . . ?
C3 Mn1 C1 90.73(8) . . ?
C2 Mn1 S1 94.64(6) . . ?
C2 Mn1 S2 175.67(6) . . ?
C2 Mn1 N1 90.78(6) . . ?
C2 Mn1 C3 93.27(7) . . ?
C2 Mn1 C1 85.47(8) . . ?
C1 Mn1 S1 175.46(6) . . ?
C1 Mn1 S2 98.77(5) . . ?
C1 Mn1 N1 89.48(7) . . ?
S1 Mn2 S2 80.868(15) . . ?
N2 Mn2 S1 84.55(4) . . ?
N2 Mn2 S2 87.34(4) . . ?
C22 Mn2 S1 88.96(5) . . ?
C22 Mn2 S2 91.49(6) . . ?
C22 Mn2 N2 173.51(6) . . ?
C22 Mn2 C33 87.98(9) . . ?
C22 Mn2 C35 94.53(8) . . ?
C33 Mn2 S1 98.49(6) . . ?
C33 Mn2 S2 179.18(7) . . ?
C33 Mn2 N2 93.13(8) . . ?
C35 Mn2 S1 173.46(7) . . ?
C35 Mn2 S2 93.50(6) . . ?
C35 Mn2 N2 91.91(7) . . ?
C35 Mn2 C33 87.17(8) . . ?
Mn1 S1 Mn2 99.585(16) . . ?
C27 S1 Mn1 116.44(6) . . ?
C27 S1 Mn2 116.61(5) . . ?
Mn2 S2 Mn1 97.650(16) . . ?
C10 S2 Mn1 110.27(5) . . ?
C10 S2 Mn2 113.43(6) . . ?
C29 O1 C21 116.19(13) . . ?
C38 N2 Mn2 120.67(12) . . ?
C38 N2 C5 116.55(15) . . ?
C5 N2 Mn2 122.77(11) . . ?
C23 N1 Mn1 122.02(11) . . ?
C24 N1 Mn1 120.34(11) . . ?
C24 N1 C23 117.09(14) . . ?
C19 O4 C8 117.81(14) . . ?
O3 C3 Mn1 177.84(15) . . ?
C23 C9 H9 120.4 . . ?
C23 C9 C25 119.13(15) . . ?
C25 C9 H9 120.4 . . ?
C36 C10 S2 123.02(13) . . ?
C39 C10 S2 118.89(12) . . ?
C39 C10 C36 118.03(15) . . ?
C20 C13 C19 121.98(15) . . ?
C7 C13 C19 119.89(15) . . ?
C7 C13 C20 117.96(16) . . ?
C24 C14 H14 120.4 . . ?
C24 C14 C25 119.23(16) . . ?
C25 C14 H14 120.4 . . ?
O4 C19 C13 111.79(14) . . ?
O8 C19 O4 124.93(17) . . ?
O8 C19 C13 123.26(16) . . ?
C13 C20 H20 120.5 . . ?
C38 C20 C13 118.99(16) . . ?
C38 C20 H20 120.5 . . ?
O1 C21 H21A 109.4 . . ?
O1 C21 H21B 109.4 . . ?
O1 C21 C6 111.31(13) . . ?
H21A C21 H21B 108.0 . . ?
C6 C21 H21A 109.4 . . ?
C6 C21 H21B 109.4 . . ?
O12 C22 Mn2 176.61(15) . . ?
N1 C23 C9 122.88(15) . . ?
N1 C23 H23 118.6 . . ?
C9 C23 H23 118.6 . . ?
N1 C24 C14 123.50(15) . . ?
N1 C24 H24 118.3 . . ?
C14 C24 H24 118.3 . . ?
C9 C25 C29 123.82(15) . . ?
C14 C25 C9 118.15(15) . . ?
C14 C25 C29 118.03(15) . . ?
C32 C27 S1 118.04(14) . . ?
C37 C27 S1 122.80(13) . . ?
C37 C27 C32 118.63(16) . . ?
C34 C28 H28 119.6 . . ?
C34 C28 C36 120.73(17) . . ?
C36 C28 H28 119.6 . . ?
O1 C29 C25 112.07(14) . . ?
O30 C29 O1 124.82(16) . . ?
O30 C29 C25 123.10(16) . . ?
C27 C32 H32 120.0 . . ?
C43 C32 C27 119.96(18) . . ?
C43 C32 H32 120.0 . . ?
O6 C33 Mn2 172.97(18) . . ?
C28 C34 H34 120.5 . . ?
C28 C34 C42 119.07(17) . . ?
C42 C34 H34 120.5 . . ?
O26 C35 Mn2 177.74(18) . . ?
C10 C36 H36 119.6 . . ?
C28 C36 C10 120.71(17) . . ?
C28 C36 H36 119.6 . . ?
C27 C37 H37 119.8 . . ?
C27 C37 C45 120.40(18) . . ?
C45 C37 H37 119.8 . . ?
N2 C38 C20 123.59(16) . . ?
N2 C38 H38 118.2 . . ?
C20 C38 H38 118.2 . . ?
C10 C39 H39 119.5 . . ?
C42 C39 C10 120.98(16) . . ?
C42 C39 H39 119.5 . . ?
C34 C42 C39 120.48(17) . . ?
C34 C42 H42 119.8 . . ?
C39 C42 H42 119.8 . . ?
C32 C43 H43 119.4 . . ?
C44 C43 C32 121.29(18) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.10(18) . . ?
C45 C44 H44 120.5 . . ?
C37 C45 H45 119.7 . . ?
C44 C45 C37 120.56(19) . . ?
C44 C45 H45 119.7 . . ?
N2 C5 H5 118.3 . . ?
N2 C5 C7 123.42(16) . . ?
C7 C5 H5 118.3 . . ?
C13 C7 H7 120.3 . . ?
C5 C7 C13 119.47(16) . . ?
C5 C7 H7 120.3 . . ?
O2 C2 Mn1 176.44(16) . . ?
O5 C1 Mn1 174.34(15) . . ?
C6 O7 C4 113.33(13) . . ?
O7 C4 H4A 110.1 . . ?
O7 C4 H4B 110.1 . . ?
O7 C4 C8 108.23(15) . . ?
H4A C4 H4B 108.4 . . ?
C8 C4 H4A 110.1 . . ?
C8 C4 H4B 110.1 . . ?
C21 C6 H6A 110.1 . . ?
C21 C6 H6B 110.1 . . ?
O7 C6 C21 107.85(14) . . ?
O7 C6 H6A 110.1 . . ?
O7 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
O4 C8 C4 113.11(15) . . ?
O4 C8 H8A 109.0 . . ?
O4 C8 H8B 109.0 . . ?
C4 C8 H8A 109.0 . . ?
C4 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 S1 C27 C32 -175.69(11) . . . . ?
Mn1 S1 C27 C37 -4.13(16) . . . . ?
Mn1 S2 C10 C36 -135.01(13) . . . . ?
Mn1 S2 C10 C39 47.78(14) . . . . ?
Mn1 N1 C23 C9 -170.39(13) . . . . ?
Mn1 N1 C24 C14 170.48(13) . . . . ?
Mn2 S1 C27 C32 67.10(14) . . . . ?
Mn2 S1 C27 C37 -121.34(13) . . . . ?
Mn2 S2 C10 C36 -26.67(16) . . . . ?
Mn2 S2 C10 C39 156.12(12) . . . . ?
Mn2 N2 C38 C20 -179.71(13) . . . . ?
Mn2 N2 C5 C7 -179.30(14) . . . . ?
S1 Mn1 S2 Mn2 6.907(16) . . . . ?
S1 Mn1 S2 C10 125.42(6) . . . . ?
S1 Mn1 N1 C23 -59.09(12) . . . . ?
S1 Mn1 N1 C24 129.63(12) . . . . ?
S1 Mn1 C3 O3 -107(4) . . . . ?
S1 Mn1 C2 O2 177(100) . . . . ?
S1 Mn1 C1 O5 -98.6(17) . . . . ?
S1 Mn2 S2 Mn1 -6.849(16) . . . . ?
S1 Mn2 S2 C10 -122.90(6) . . . . ?
S1 Mn2 N2 C38 53.36(12) . . . . ?
S1 Mn2 N2 C5 -127.58(13) . . . . ?
S1 Mn2 C22 O12 -43(3) . . . . ?
S1 Mn2 C33 O6 138.3(17) . . . . ?
S1 Mn2 C35 O26 150(5) . . . . ?
S1 C27 C32 C43 169.53(13) . . . . ?
S1 C27 C37 C45 -169.65(14) . . . . ?
S2 Mn1 S1 Mn2 -6.997(16) . . . . ?
S2 Mn1 S1 C27 -133.25(6) . . . . ?
S2 Mn1 N1 C23 -140.24(12) . . . . ?
S2 Mn1 N1 C24 48.48(12) . . . . ?
S2 Mn1 C3 O3 -26(4) . . . . ?
S2 Mn1 C2 O2 170(2) . . . . ?
S2 Mn1 C1 O5 173.8(17) . . . . ?
S2 Mn2 S1 Mn1 7.034(16) . . . . ?
S2 Mn2 S1 C27 133.17(7) . . . . ?
S2 Mn2 N2 C38 134.44(12) . . . . ?
S2 Mn2 N2 C5 -46.51(13) . . . . ?
S2 Mn2 C22 O12 -124(3) . . . . ?
S2 Mn2 C33 O6 99(5) . . . . ?
S2 Mn2 C35 O26 -179(100) . . . . ?
S2 C10 C36 C28 -177.79(14) . . . . ?
S2 C10 C39 C42 177.79(14) . . . . ?
O1 C21 C6 O7 -56.10(18) . . . . ?
N2 Mn2 S1 Mn1 95.20(4) . . . . ?
N2 Mn2 S1 C27 -138.66(8) . . . . ?
N2 Mn2 S2 Mn1 -91.75(4) . . . . ?
N2 Mn2 S2 C10 152.20(7) . . . . ?
N2 Mn2 C22 O12 -44(3) . . . . ?
N2 Mn2 C33 O6 -136.8(17) . . . . ?
N2 Mn2 C35 O26 93(5) . . . . ?
N2 C5 C7 C13 -0.9(3) . . . . ?
N1 Mn1 S1 Mn2 -96.01(4) . . . . ?
N1 Mn1 S1 C27 137.74(7) . . . . ?
N1 Mn1 S2 Mn2 93.09(4) . . . . ?
N1 Mn1 S2 C10 -148.40(7) . . . . ?
N1 Mn1 C3 O3 -21(5) . . . . ?
N1 Mn1 C2 O2 91(3) . . . . ?
N1 Mn1 C1 O5 -97.9(17) . . . . ?
C3 Mn1 S1 Mn2 79.94(5) . . . . ?
C3 Mn1 S1 C27 -46.31(8) . . . . ?
C3 Mn1 S2 Mn2 -87.32(6) . . . . ?
C3 Mn1 S2 C10 31.19(8) . . . . ?
C3 Mn1 N1 C23 -146.1(9) . . . . ?
C3 Mn1 N1 C24 42.6(10) . . . . ?
C3 Mn1 C2 O2 -89(3) . . . . ?
C3 Mn1 C1 O5 86.2(17) . . . . ?
C9 C25 C29 O1 10.3(2) . . . . ?
C9 C25 C29 O30 -169.91(18) . . . . ?
C10 C39 C42 C34 0.0(3) . . . . ?
C13 C20 C38 N2 -0.9(3) . . . . ?
C14 C25 C29 O1 -170.16(15) . . . . ?
C14 C25 C29 O30 9.6(3) . . . . ?
C19 O4 C8 C4 70.38(19) . . . . ?
C19 C13 C20 C38 -175.52(16) . . . . ?
C19 C13 C7 C5 176.51(16) . . . . ?
C20 C13 C19 O4 -14.4(2) . . . . ?
C20 C13 C19 O8 164.55(18) . . . . ?
C20 C13 C7 C5 1.1(3) . . . . ?
C21 O1 C29 C25 179.89(13) . . . . ?
C21 O1 C29 O30 0.1(3) . . . . ?
C22 Mn2 S1 Mn1 -84.64(6) . . . . ?
C22 Mn2 S1 C27 41.50(9) . . . . ?
C22 Mn2 S2 Mn1 81.86(5) . . . . ?
C22 Mn2 S2 C10 -34.18(8) . . . . ?
C22 Mn2 N2 C38 54.8(7) . . . . ?
C22 Mn2 N2 C5 -126.2(6) . . . . ?
C22 Mn2 C33 O6 49.6(17) . . . . ?
C22 Mn2 C35 O26 -87(5) . . . . ?
C23 N1 C24 C14 -1.2(2) . . . . ?
C23 C9 C25 C14 -1.0(2) . . . . ?
C23 C9 C25 C29 178.55(15) . . . . ?
C24 N1 C23 C9 1.2(2) . . . . ?
C24 C14 C25 C9 0.9(2) . . . . ?
C24 C14 C25 C29 -178.64(15) . . . . ?
C25 C9 C23 N1 -0.1(3) . . . . ?
C25 C14 C24 N1 0.2(3) . . . . ?
C27 C32 C43 C44 1.1(3) . . . . ?
C27 C37 C45 C44 0.0(3) . . . . ?
C28 C34 C42 C39 -0.3(3) . . . . ?
C29 O1 C21 C6 -76.21(18) . . . . ?
C32 C27 C37 C45 1.9(3) . . . . ?
C32 C43 C44 C45 0.8(3) . . . . ?
C33 Mn2 S1 Mn1 -172.44(7) . . . . ?
C33 Mn2 S1 C27 -46.30(9) . . . . ?
C33 Mn2 S2 Mn1 33(5) . . . . ?
C33 Mn2 S2 C10 -84(5) . . . . ?
C33 Mn2 N2 C38 -44.88(14) . . . . ?
C33 Mn2 N2 C5 134.18(14) . . . . ?
C33 Mn2 C22 O12 56(3) . . . . ?
C33 Mn2 C35 O26 0(5) . . . . ?
C34 C28 C36 C10 0.2(3) . . . . ?
C35 Mn2 S1 Mn1 37.8(5) . . . . ?
C35 Mn2 S1 C27 163.9(5) . . . . ?
C35 Mn2 S2 Mn1 176.49(6) . . . . ?
C35 Mn2 S2 C10 60.45(8) . . . . ?
C35 Mn2 N2 C38 -132.15(14) . . . . ?
C35 Mn2 N2 C5 46.91(15) . . . . ?
C35 Mn2 C22 O12 143(3) . . . . ?
C35 Mn2 C33 O6 -45.0(17) . . . . ?
C36 C10 C39 C42 0.4(3) . . . . ?
C36 C28 C34 C42 0.2(3) . . . . ?
C37 C27 C32 C43 -2.4(2) . . . . ?
C38 N2 C5 C7 -0.2(3) . . . . ?
C39 C10 C36 C28 -0.6(3) . . . . ?
C43 C44 C45 C37 -1.4(3) . . . . ?
C5 N2 C38 C20 1.2(2) . . . . ?
C7 C13 C19 O4 170.48(16) . . . . ?
C7 C13 C19 O8 -10.6(3) . . . . ?
C7 C13 C20 C38 -0.3(3) . . . . ?
C2 Mn1 S1 Mn2 173.53(5) . . . . ?
C2 Mn1 S1 C27 47.28(8) . . . . ?
C2 Mn1 S2 Mn2 13.9(7) . . . . ?
C2 Mn1 S2 C10 132.4(7) . . . . ?
C2 Mn1 N1 C23 35.51(14) . . . . ?
C2 Mn1 N1 C24 -135.77(13) . . . . ?
C2 Mn1 C3 O3 158(4) . . . . ?
C2 Mn1 C1 O5 -7.0(17) . . . . ?
C1 Mn1 S1 Mn2 -95.2(7) . . . . ?
C1 Mn1 S1 C27 138.5(7) . . . . ?
C1 Mn1 S2 Mn2 -177.68(6) . . . . ?
C1 Mn1 S2 C10 -59.17(8) . . . . ?
C1 Mn1 N1 C23 120.97(13) . . . . ?
C1 Mn1 N1 C24 -50.30(13) . . . . ?
C1 Mn1 C3 O3 72(4) . . . . ?
C1 Mn1 C2 O2 1(3) . . . . ?
O7 C4 C8 O4 55.84(19) . . . . ?
C4 O7 C6 C21 167.30(14) . . . . ?
C6 O7 C4 C8 -159.18(14) . . . . ?
C8 O4 C19 O8 -6.5(3) . . . . ?
C8 O4 C19 C13 172.38(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

