# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

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

data_mvr183
_audit_block_doi                 10.5517/ccdc.csd.cc2fw8f1
_database_code_depnum_ccdc_archive 'CCDC 2260533'
loop_
_audit_author_name
_audit_author_address
'Srinivasan Narayanaswamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_absolute_configuration rmad
_chemical_name_common            '[Mn(O-Vanen)(H2O)NCS]2.4CH3CN'
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H26 Mn N3 O5 S, 2(C2 H3 N)'
_chemical_formula_sum            'C27 H32 Mn N5 O5 S'
_chemical_formula_weight         593.58

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'

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   11.2233(9)
_cell_length_b                   11.4457(6)
_cell_length_c                   13.8029(12)
_cell_angle_alpha                111.594(7)
_cell_angle_beta                 113.520(8)
_cell_angle_gamma                92.114(5)
_cell_volume                     1476.16(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_measurement_reflns_used    2379
_cell_measurement_theta_min      3.0086
_cell_measurement_theta_max      28.8891

_exptl_crystal_description       RECTANGLE
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11127
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         28.95
_reflns_number_total             8213
_reflns_number_gt                4481
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0123P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_number_reflns         8213
_refine_ls_number_parameters     727
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.49271(12) 0.51820(10) 0.62938(11) 0.0422(4) Uani 1 1 d . . .
Mn2 Mn 0.41873(12) 0.04493(10) 0.45031(11) 0.0445(4) Uani 1 1 d . . .
S1 S 0.8899(4) 0.8741(3) 0.8281(4) 0.1007(13) Uani 1 1 d . . .
S2 S 0.0317(4) -0.3293(3) 0.2302(3) 0.0801(10) Uani 1 1 d . . .
O1 O 0.5239(7) 0.4275(6) 0.4983(7) 0.050(2) Uani 1 1 d . . .
O2 O 0.6036(7) 0.4363(6) 0.7159(7) 0.051(2) Uani 1 1 d . . .
O3 O 0.6168(8) 0.2966(6) 0.3604(7) 0.060(2) Uani 1 1 d . . .
O4 O 0.7738(8) 0.3110(7) 0.7975(7) 0.060(2) Uani 1 1 d . . .
O5 O 0.3100(8) 0.3606(6) 0.5591(7) 0.0499(19) Uani 1 1 d D . .
O6 O 0.3209(7) 0.1387(6) 0.3721(6) 0.0454(19) Uani 1 1 d . . .
O7 O 0.3782(8) 0.1202(6) 0.5763(7) 0.051(2) Uani 1 1 d . . .
O8 O 0.1427(8) 0.2589(7) 0.2928(7) 0.068(2) Uani 1 1 d . . .
O9 O 0.3019(8) 0.2614(7) 0.7269(7) 0.063(2) Uani 1 1 d . . .
O10 O 0.6061(8) 0.2067(6) 0.5401(7) 0.051(2) Uani 1 1 d D . .
N1 N 0.3578(8) 0.5932(7) 0.5388(7) 0.0362(19) Uani 1 1 d . . .
N2 N 0.4444(8) 0.6136(7) 0.7563(7) 0.038(2) Uani 1 1 d . . .
N3 N 0.6578(10) 0.6871(8) 0.7080(9) 0.060(3) Uani 1 1 d . . .
N4 N 0.4899(9) -0.0253(7) 0.3343(8) 0.048(2) Uani 1 1 d . . .
N5 N 0.5339(9) -0.0542(7) 0.5235(8) 0.050(2) Uani 1 1 d . . .
N6 N 0.2510(11) -0.1235(9) 0.3521(9) 0.071(3) Uani 1 1 d . . .
C1 C 0.4847(10) 0.4415(9) 0.4008(10) 0.037(3) Uani 1 1 d . . .
C2 C 0.5317(11) 0.3685(9) 0.3197(10) 0.043(3) Uani 1 1 d . . .
C3 C 0.4937(12) 0.3767(10) 0.2187(11) 0.060(3) Uani 1 1 d . . .
H3 H 0.5271 0.3296 0.1682 0.072 Uiso 1 1 calc R . .
C4 C 0.4064(12) 0.4522(10) 0.1850(10) 0.062(3) Uani 1 1 d . . .
H4 H 0.3817 0.4563 0.1137 0.074 Uiso 1 1 calc R . .
C5 C 0.3574(12) 0.5210(10) 0.2604(11) 0.058(3) Uani 1 1 d . . .
H5 H 0.2977 0.5713 0.2385 0.069 Uiso 1 1 calc R . .
C6 C 0.3941(12) 0.5181(9) 0.3692(10) 0.043(3) Uani 1 1 d . . .
C7 C 0.3321(12) 0.5860(9) 0.4395(10) 0.051(3) Uani 1 1 d . . .
H7 H 0.2677 0.6281 0.4090 0.061 Uiso 1 1 calc R . .
C8 C 0.2745(8) 0.6503(7) 0.6009(8) 0.048(2) Uani 1 1 d . . .
H8 H 0.2085 0.5786 0.5848 0.058 Uiso 1 1 calc R . .
C9 C 0.3635(8) 0.7090(7) 0.7297(7) 0.045(2) Uani 1 1 d . . .
H9 H 0.4257 0.7842 0.7466 0.054 Uiso 1 1 calc R . .
C10 C 0.2868(11) 0.7568(9) 0.8000(10) 0.058(3) Uani 1 1 d . . .
H10A H 0.3479 0.7992 0.8821 0.070 Uiso 1 1 calc R . .
H10B H 0.2260 0.6847 0.7881 0.070 Uiso 1 1 calc R . .
C11 C 0.2081(10) 0.8518(8) 0.7612(8) 0.071(3) Uani 1 1 d . . .
H11A H 0.1524 0.8760 0.8008 0.085 Uiso 1 1 calc R . .
H11B H 0.2701 0.9291 0.7838 0.085 Uiso 1 1 calc R . .
C12 C 0.1223(9) 0.7955(8) 0.6319(8) 0.069(3) Uani 1 1 d . . .
H12A H 0.0805 0.8612 0.6115 0.083 Uiso 1 1 calc R . .
H12B H 0.0522 0.7261 0.6114 0.083 Uiso 1 1 calc R . .
C13 C 0.1979(12) 0.7442(10) 0.5608(11) 0.062(3) Uani 1 1 d . . .
H13A H 0.2593 0.8148 0.5712 0.075 Uiso 1 1 calc R . .
H13B H 0.1362 0.7008 0.4789 0.075 Uiso 1 1 calc R . .
C14 C 0.4856(11) 0.6061(8) 0.8538(10) 0.048(3) Uani 1 1 d . . .
H14 H 0.4538 0.6562 0.9045 0.057 Uiso 1 1 calc R . .
C15 C 0.5758(10) 0.5292(9) 0.8956(10) 0.041(3) Uani 1 1 d . . .
C16 C 0.6115(13) 0.5354(10) 1.0062(11) 0.063(4) Uani 1 1 d . . .
H16 H 0.5725 0.5846 1.0506 0.076 Uiso 1 1 calc R . .
C17 C 0.7012(12) 0.4719(10) 1.0505(10) 0.062(3) Uani 1 1 d . . .
H17 H 0.7261 0.4780 1.1253 0.075 Uiso 1 1 calc R . .
C18 C 0.7564(12) 0.3953(10) 0.9795(11) 0.064(4) Uani 1 1 d . . .
H18 H 0.8182 0.3508 1.0095 0.076 Uiso 1 1 calc R . .
C19 C 0.7240(12) 0.3837(11) 0.8708(11) 0.052(3) Uani 1 1 d . . .
C20 C 0.6318(11) 0.4507(10) 0.8231(10) 0.044(3) Uani 1 1 d . . .
C21 C 0.6786(12) 0.2283(11) 0.2902(11) 0.076(4) Uani 1 1 d . . .
H21A H 0.6115 0.1659 0.2168 0.114 Uiso 1 1 calc R . .
H21B H 0.7390 0.1852 0.3293 0.114 Uiso 1 1 calc R . .
H21C H 0.7266 0.2878 0.2775 0.114 Uiso 1 1 calc R . .
C22 C 0.8663(14) 0.2416(12) 0.8361(12) 0.086(4) Uani 1 1 d . . .
H22A H 0.9467 0.2999 0.8995 0.129 Uiso 1 1 calc R . .
H22B H 0.8852 0.1892 0.7736 0.129 Uiso 1 1 calc R . .
H22C H 0.8310 0.1875 0.8618 0.129 Uiso 1 1 calc R . .
C23 C 0.7539(12) 0.7653(10) 0.7579(11) 0.059(3) Uani 1 1 d . . .
C24 C 0.2847(12) 0.1210(9) 0.2642(10) 0.045(3) Uani 1 1 d . . .
C25 C 0.1887(13) 0.1872(10) 0.2172(11) 0.047(3) Uani 1 1 d . . .
C26 C 0.1479(12) 0.1760(11) 0.1029(10) 0.062(3) Uani 1 1 d . . .
H26 H 0.0828 0.2174 0.0722 0.075 Uiso 1 1 calc R . .
C27 C 0.2046(13) 0.1042(10) 0.0385(10) 0.068(4) Uani 1 1 d . . .
H27 H 0.1802 0.0989 -0.0360 0.082 Uiso 1 1 calc R . .
C28 C 0.2989(13) 0.0380(10) 0.0815(11) 0.062(3) Uani 1 1 d . . .
H28 H 0.3356 -0.0120 0.0352 0.075 Uiso 1 1 calc R . .
C29 C 0.3392(12) 0.0462(9) 0.1956(10) 0.053(3) Uani 1 1 d . . .
C30 C 0.4423(12) -0.0175(9) 0.2364(10) 0.051(3) Uani 1 1 d . . .
H30 H 0.4789 -0.0578 0.1863 0.062 Uiso 1 1 calc R . .
C31 C 0.6059(8) -0.0780(7) 0.3776(7) 0.045(2) Uani 1 1 d . . .
H31 H 0.6821 -0.0058 0.4331 0.054 Uiso 1 1 calc R . .
C32 C 0.5783(9) -0.1470(7) 0.4436(8) 0.048(2) Uani 1 1 d . . .
H32 H 0.5028 -0.2198 0.3875 0.058 Uiso 1 1 calc R . .
C33 C 0.6968(11) -0.2015(9) 0.5014(10) 0.054(3) Uani 1 1 d . . .
H33A H 0.6731 -0.2495 0.5385 0.064 Uiso 1 1 calc R . .
H33B H 0.7724 -0.1317 0.5603 0.064 Uiso 1 1 calc R . .
C34 C 0.7335(10) -0.2909(8) 0.4069(9) 0.066(3) Uani 1 1 d . . .
H34A H 0.8117 -0.3212 0.4433 0.079 Uiso 1 1 calc R . .
H34B H 0.6609 -0.3653 0.3531 0.079 Uiso 1 1 calc R . .
C35 C 0.7607(9) -0.2232(8) 0.3412(9) 0.066(3) Uani 1 1 d . . .
H35A H 0.7801 -0.2831 0.2811 0.079 Uiso 1 1 calc R . .
H35B H 0.8386 -0.1537 0.3938 0.079 Uiso 1 1 calc R . .
C36 C 0.6440(12) -0.1688(9) 0.2855(10) 0.068(4) Uani 1 1 d . . .
H36A H 0.5684 -0.2387 0.2269 0.081 Uiso 1 1 calc R . .
H36B H 0.6675 -0.1219 0.2474 0.081 Uiso 1 1 calc R . .
C37 C 0.5676(11) -0.0422(9) 0.6297(11) 0.047(3) Uani 1 1 d . . .
H37 H 0.6263 -0.0913 0.6558 0.057 Uiso 1 1 calc R . .
C38 C 0.5225(12) 0.0399(9) 0.7104(10) 0.047(3) Uani 1 1 d . . .
C39 C 0.5725(13) 0.0394(11) 0.8224(11) 0.061(4) Uani 1 1 d . . .
H39 H 0.6341 -0.0101 0.8419 0.073 Uiso 1 1 calc R . .
C40 C 0.5310(14) 0.1104(10) 0.9006(11) 0.067(3) Uani 1 1 d . . .
H40 H 0.5645 0.1098 0.9738 0.080 Uiso 1 1 calc R . .
C41 C 0.4377(13) 0.1851(10) 0.8720(10) 0.062(3) Uani 1 1 d . . .
H41 H 0.4074 0.2318 0.9253 0.075 Uiso 1 1 calc R . .
C42 C 0.3908(12) 0.1891(10) 0.7648(11) 0.052(3) Uani 1 1 d . . .
C43 C 0.4304(13) 0.1144(10) 0.6786(12) 0.049(3) Uani 1 1 d . . .
C44 C 0.0374(14) 0.3262(11) 0.2515(12) 0.085(4) Uani 1 1 d . . .
H44A H 0.0699 0.3878 0.2310 0.128 Uiso 1 1 calc R . .
H44B H 0.0120 0.3697 0.3121 0.128 Uiso 1 1 calc R . .
H44C H -0.0385 0.2649 0.1846 0.128 Uiso 1 1 calc R . .
C45 C 0.2514(13) 0.3331(11) 0.8050(11) 0.083(4) Uani 1 1 d . . .
H45A H 0.2000 0.2751 0.8165 0.124 Uiso 1 1 calc R . .
H45B H 0.1959 0.3841 0.7728 0.124 Uiso 1 1 calc R . .
H45C H 0.3241 0.3885 0.8782 0.124 Uiso 1 1 calc R . .
C46 C 0.1600(12) -0.2067(11) 0.3013(10) 0.056(3) Uani 1 1 d . . .
C47 C 0.070(2) 0.683(2) -0.0139(18) 0.276(16) Uani 1 1 d . . .
H47A H 0.0602 0.7601 -0.0267 0.414 Uiso 1 1 calc R . .
H47B H 0.0551 0.6921 0.0520 0.414 Uiso 1 1 calc R . .
H47C H 0.0066 0.6110 -0.0815 0.414 Uiso 1 1 calc R . .
C48 C 0.2039(16) 0.6633(16) 0.0081(14) 0.101(5) Uani 1 1 d . . .
N7 N 0.3063(15) 0.6540(12) 0.0254(13) 0.115(5) Uani 1 1 d . . .
C49 C 0.844(2) 0.8600(18) 0.0766(16) 0.181(9) Uani 1 1 d . . .
H49A H 0.8545 0.8020 0.1136 0.272 Uiso 1 1 calc R . .
H49B H 0.9190 0.9313 0.1218 0.272 Uiso 1 1 calc R . .
H49C H 0.8378 0.8156 0.0002 0.272 Uiso 1 1 calc R . .
C50 C 0.729(2) 0.9047(15) 0.0682(15) 0.145(9) Uani 1 1 d . . .
N8 N 0.6320(18) 0.9327(12) 0.0580(12) 0.138(6) Uani 1 1 d . . .
C51 C 0.8739(18) 0.4724(14) 0.6507(17) 0.156(9) Uani 1 1 d . . .
H51A H 0.9465 0.5102 0.7275 0.234 Uiso 1 1 calc R . .
H51B H 0.8267 0.3927 0.6385 0.234 Uiso 1 1 calc R . .
H51C H 0.8145 0.5302 0.6426 0.234 Uiso 1 1 calc R . .
C52 C 0.9250(17) 0.4485(14) 0.5654(19) 0.111(6) Uani 1 1 d . . .
N9 N 0.964(2) 0.4454(15) 0.5018(17) 0.190(9) Uani 1 1 d . . .
C53 C 1.0395(16) 0.0911(15) 0.4471(14) 0.127(6) Uani 1 1 d . . .
H53A H 1.1342 0.1005 0.4851 0.191 Uiso 1 1 calc R . .
H53B H 1.0195 0.1543 0.4160 0.191 Uiso 1 1 calc R . .
H53C H 1.0001 0.0065 0.3850 0.191 Uiso 1 1 calc R . .
C54 C 0.9885(18) 0.1083(14) 0.5267(17) 0.130(8) Uani 1 1 d . . .
N10 N 0.9496(17) 0.1306(17) 0.5924(17) 0.201(9) Uani 1 1 d . . .
H5A H 0.267(6) 0.310(4) 0.4877(19) 0.04(2) Uiso 1 1 d D . .
H5B H 0.342(5) 0.310(4) 0.593(3) 0.017(17) Uiso 1 1 d D . .
H10C H 0.596(9) 0.267(6) 0.593(5) 0.10(4) Uiso 1 1 d D . .
H10D H 0.618(17) 0.243(9) 0.499(10) 0.28(9) Uiso 1 1 d 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 O2 1.892(8) . Y
Mn1 O1 1.904(7) . Y
Mn1 N2 1.987(8) . Y
Mn1 N1 1.992(8) . Y
Mn1 N3 2.222(9) . Y
Mn1 O5 2.291(7) . Y
Mn2 O6 1.875(7) . Y
Mn2 O7 1.879(7) . Y
Mn2 N5 1.972(9) . Y
Mn2 N4 1.993(9) . Y
Mn2 N6 2.207(10) . Y
Mn2 O10 2.309(7) . Y
S1 C23 1.615(12) . Y
S2 C46 1.647(12) . Y
O1 C1 1.311(12) . ?
O2 C20 1.326(13) . ?
O3 C2 1.368(13) . ?
O3 C21 1.431(12) . ?
O4 C19 1.376(13) . ?
O4 C22 1.387(12) . ?
O5 H5A 0.850(19) . ?
O5 H5B 0.866(19) . ?
O6 C24 1.308(12) . ?
O7 C43 1.324(14) . ?
O8 C25 1.363(14) . ?
O8 C44 1.472(13) . ?
O9 C42 1.384(14) . ?
O9 C45 1.424(12) . ?
O10 H10C 0.86(2) . ?
O10 H10D 0.86(2) . ?
N1 C7 1.252(13) . ?
N1 C8 1.519(10) . ?
N2 C14 1.274(13) . ?
N2 C9 1.502(11) . ?
N3 C23 1.149(12) . Y
N4 C30 1.279(13) . ?
N4 C31 1.455(11) . ?
N5 C37 1.310(13) . ?
N5 C32 1.486(10) . ?
N6 C46 1.143(12) . Y
C1 C6 1.410(14) . ?
C1 C2 1.430(14) . ?
C2 C3 1.327(15) . ?
C3 C4 1.385(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.403(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.504(11) . ?
C8 C13 1.526(13) . ?
C8 H8 0.9800 . ?
C9 C10 1.515(12) . ?
C9 H9 0.9800 . ?
C10 C11 1.540(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.504(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.519(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.451(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(15) . ?
C15 C20 1.444(14) . ?
C16 C17 1.343(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.416(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.348(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.407(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C29 1.382(15) . ?
C24 C25 1.422(16) . ?
C25 C26 1.409(16) . ?
C26 C27 1.350(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.418(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.426(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.512(11) . ?
C31 C36 1.541(12) . ?
C31 H31 0.9800 . ?
C32 C33 1.541(13) . ?
C32 H32 0.9800 . ?
C33 C34 1.548(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.496(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.517(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.448(14) . ?
C37 H37 0.9300 . ?
C38 C43 1.403(16) . ?
C38 C39 1.421(15) . ?
C39 C40 1.351(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.403(17) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.429(15) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 C48 1.45(2) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 N7 1.095(17) . ?
C49 C50 1.38(2) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N8 1.12(2) . ?
C51 C52 1.45(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 N9 1.12(2) . ?
C53 C54 1.39(2) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 N10 1.11(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
O2 Mn1 O1 92.0(3) . . Y
O2 Mn1 N2 92.5(3) . . Y
O1 Mn1 N2 174.9(4) . . Y
O2 Mn1 N1 173.0(4) . . Y
O1 Mn1 N1 90.8(3) . . Y
N2 Mn1 N1 84.5(4) . . Y
O2 Mn1 N3 91.8(4) . . Y
O1 Mn1 N3 95.2(3) . . Y
N2 Mn1 N3 87.0(4) . . Y
N1 Mn1 N3 94.2(3) . . Y
O2 Mn1 O5 91.2(3) . . Y
O1 Mn1 O5 90.8(3) . . Y
N2 Mn1 O5 86.7(3) . . Y
N1 Mn1 O5 82.4(3) . . Y
N3 Mn1 O5 173.1(3) . . Y
O6 Mn2 O7 92.9(3) . . Y
O6 Mn2 N5 173.7(4) . . Y
O7 Mn2 N5 92.7(3) . . Y
O6 Mn2 N4 91.8(3) . . Y
O7 Mn2 N4 171.5(4) . . Y
N5 Mn2 N4 82.2(4) . . Y
O6 Mn2 N6 92.5(4) . . Y
O7 Mn2 N6 95.7(4) . . Y
N5 Mn2 N6 89.9(4) . . Y
N4 Mn2 N6 91.2(4) . . Y
O6 Mn2 O10 89.6(3) . . Y
O7 Mn2 O10 90.7(3) . . Y
N5 Mn2 O10 87.4(3) . . Y
N4 Mn2 O10 82.2(3) . . Y
N6 Mn2 O10 173.1(4) . . Y
C1 O1 Mn1 128.6(6) . . ?
C20 O2 Mn1 128.5(7) . . ?
C2 O3 C21 117.1(9) . . ?
C19 O4 C22 118.8(10) . . ?
Mn1 O5 H5A 123(5) . . ?
Mn1 O5 H5B 103(3) . . ?
H5A O5 H5B 104(3) . . ?
C24 O6 Mn2 128.4(6) . . ?
C43 O7 Mn2 128.7(7) . . ?
C25 O8 C44 118.2(9) . . ?
C42 O9 C45 116.2(10) . . ?
Mn2 O10 H10C 106(6) . . ?
Mn2 O10 H10D 117(10) . . ?
H10C O10 H10D 104(3) . . ?
C7 N1 C8 122.1(9) . . ?
C7 N1 Mn1 127.2(8) . . ?
C8 N1 Mn1 110.3(6) . . ?
C14 N2 C9 122.4(8) . . ?
C14 N2 Mn1 125.7(7) . . ?
C9 N2 Mn1 111.6(6) . . ?
C23 N3 Mn1 169.9(9) . . Y
C30 N4 C31 124.9(9) . . ?
C30 N4 Mn2 123.0(8) . . ?
C31 N4 Mn2 112.0(7) . . ?
C37 N5 C32 122.9(9) . . ?
C37 N5 Mn2 124.9(7) . . ?
C32 N5 Mn2 112.2(6) . . ?
C46 N6 Mn2 176.6(10) . . Y
O1 C1 C6 124.0(10) . . ?
O1 C1 C2 117.4(9) . . ?
C6 C1 C2 118.6(11) . . ?
C3 C2 O3 127.3(10) . . ?
C3 C2 C1 120.2(10) . . ?
O3 C2 C1 112.5(10) . . ?
C2 C3 C4 123.0(11) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 117.9(12) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 122.3(12) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.0(11) . . ?
C5 C6 C7 118.9(11) . . ?
C1 C6 C7 123.0(12) . . ?
N1 C7 C6 125.2(11) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
C9 C8 N1 108.1(7) . . ?
C9 C8 C13 112.4(7) . . ?
N1 C8 C13 114.8(8) . . ?
C9 C8 H8 107.1 . . ?
N1 C8 H8 107.1 . . ?
C13 C8 H8 107.1 . . ?
N2 C9 C8 107.4(6) . . ?
N2 C9 C10 115.6(8) . . ?
C8 C9 C10 112.2(7) . . ?
N2 C9 H9 107.1 . . ?
C8 C9 H9 107.1 . . ?
C10 C9 H9 107.1 . . ?
C9 C10 C11 109.1(9) . . ?
C9 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C10 112.2(7) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 113.7(9) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C8 108.9(9) . . ?
C12 C13 H13A 109.9 . . ?
C8 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C8 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N2 C14 C15 128.2(10) . . ?
N2 C14 H14 115.9 . . ?
C15 C14 H14 115.9 . . ?
C16 C15 C20 120.6(10) . . ?
C16 C15 C14 120.0(10) . . ?
C20 C15 C14 119.4(10) . . ?
C17 C16 C15 121.6(11) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 117.8(12) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C19 C18 C17 123.4(11) . . ?
C19 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C18 C19 O4 126.2(11) . . ?
C18 C19 C20 119.8(11) . . ?
O4 C19 C20 114.0(11) . . ?
O2 C20 C19 117.5(10) . . ?
O2 C20 C15 125.7(10) . . ?
C19 C20 C15 116.8(11) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 S1 179.5(12) . . Y
O6 C24 C29 123.5(10) . . ?
O6 C24 C25 118.1(10) . . ?
C29 C24 C25 118.3(11) . . ?
O8 C25 C26 125.4(10) . . ?
O8 C25 C24 113.3(11) . . ?
C26 C25 C24 121.3(11) . . ?
C27 C26 C25 119.1(11) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 121.2(12) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 120.4(11) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 119.6(11) . . ?
C24 C29 C30 123.1(11) . . ?
C28 C29 C30 117.2(11) . . ?
N4 C30 C29 127.1(11) . . ?
N4 C30 H30 116.5 . . ?
C29 C30 H30 116.5 . . ?
N4 C31 C32 106.6(7) . . ?
N4 C31 C36 116.1(8) . . ?
C32 C31 C36 110.2(7) . . ?
N4 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C36 C31 H31 107.9 . . ?
N5 C32 C31 105.5(6) . . ?
N5 C32 C33 115.7(8) . . ?
C31 C32 C33 112.6(8) . . ?
N5 C32 H32 107.6 . . ?
C31 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C32 C33 C34 108.8(8) . . ?
C32 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C35 C34 C33 111.6(8) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 112.2(9) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C31 110.7(9) . . ?
C35 C36 H36A 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N5 C37 C38 126.3(10) . . ?
N5 C37 H37 116.8 . . ?
C38 C37 H37 116.8 . . ?
C43 C38 C39 121.2(11) . . ?
C43 C38 C37 121.6(11) . . ?
C39 C38 C37 117.3(11) . . ?
C40 C39 C38 120.4(11) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.4(12) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 119.9(11) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 O9 125.8(10) . . ?
C41 C42 C43 121.8(11) . . ?
O9 C42 C43 112.5(11) . . ?
O7 C43 C38 125.2(11) . . ?
O7 C43 C42 118.4(11) . . ?
C38 C43 C42 116.4(12) . . ?
O8 C44 H44A 109.5 . . ?
O8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 H45A 109.5 . . ?
O9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 S2 178.1(11) . . Y
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N7 C48 C47 177(2) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N8 C50 C49 176(2) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N9 C52 C51 171(2) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N10 C54 C53 175(2) . . ?

_diffrn_measured_fraction_theta_max 0.849
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_mvr600
_audit_block_doi                 10.5517/ccdc.csd.cc2fw9g3
_database_code_depnum_ccdc_archive 'CCDC 2260565'
loop_
_audit_author_name
_audit_author_address
'Srinivasan Narayanaswamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         (C22H28MnN2O6),(ClO4),(H2O)
_chemical_formula_sum            'C22 H30 Cl Mn N2 O11'
_chemical_formula_weight         588.87

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'
Na Na 0.0362 0.0249 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   13.8746(13)
_cell_length_b                   13.3040(13)
_cell_length_c                   15.4715(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.4940(10)
_cell_angle_gamma                90.00
_cell_volume                     2555.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rectangle
_exptl_crystal_colour            deep-red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224.0
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29607
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         28.30
_reflns_number_total             6626
_reflns_number_gt                10977
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0659P)²+0.2329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(10)
_refine_ls_number_reflns         11749
_refine_ls_number_parameters     719
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001

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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H11C H 0.878(3) 0.385(2) 0.244(2) 0.078(12) Uiso 1 1 d D . .
H11D H 0.916(3) 0.416(3) 0.3356(16) 0.092(14) Uiso 1 1 d D . .
H5A H 0.640(2) 0.522(2) 0.2577(15) 0.040(8) Uiso 1 1 d D . .
H5B H 0.604(2) 0.495(2) 0.1652(13) 0.044(8) Uiso 1 1 d D . .
H12C H 0.787(3) 0.789(3) 0.238(2) 0.078(12) Uiso 1 1 d D . .
H6A H 0.733(2) 0.139(2) 0.295(2) 0.051(10) Uiso 1 1 d D . .
H6B H 0.672(2) 0.126(2) 0.343(2) 0.066(11) Uiso 1 1 d D . .
H12D H 0.829(3) 0.802(2) 0.175(2) 0.077(13) Uiso 1 1 d D . .
H25D H 0.798(4) 0.055(4) 0.176(2) 0.13(2) Uiso 1 1 d D . .
H25E H 0.858(5) 0.132(3) 0.226(4) 0.16(3) Uiso 1 1 d D . .
H26E H 0.676(9) 0.771(4) 0.307(4) 0.31(6) Uiso 1 1 d D . .
H26D H 0.640(3) 0.8633(19) 0.271(3) 0.068(12) Uiso 1 1 d D . .
Mn1 Mn 0.65501(3) 0.32328(3) 0.27276(2) 0.03203(9) Uani 1 1 d . . .
O1 O 0.72443(13) 0.30432(13) 0.19423(12) 0.0366(4) Uani 1 1 d . . .
O2 O 0.78061(13) 0.37206(14) 0.37554(12) 0.0384(4) Uani 1 1 d . . .
O3 O 0.86134(15) 0.28473(18) 0.12550(15) 0.0544(5) Uani 1 1 d . . .
O4 O 0.97579(13) 0.41821(15) 0.49256(14) 0.0454(4) Uani 1 1 d . . .
O5 O 0.60053(15) 0.48099(15) 0.21554(14) 0.0425(4) Uani 1 1 d D . .
O6 O 0.71284(19) 0.16270(16) 0.33088(18) 0.0571(5) Uani 1 1 d D . .
N1 N 0.56910(15) 0.34579(16) 0.34445(15) 0.0373(5) Uani 1 1 d . . .
N2 N 0.51868(15) 0.26502(16) 0.17485(14) 0.0350(4) Uani 1 1 d . . .
C1 C 0.68578(19) 0.26639(18) 0.10606(17) 0.0339(5) Uani 1 1 d . . .
C2 C 0.7585(2) 0.2546(2) 0.06548(19) 0.0423(6) Uani 1 1 d . . .
C3 C 0.7253(3) 0.2137(3) -0.0247(2) 0.0583(8) Uani 1 1 d . . .
H3 H 0.7745 0.2041 -0.0497 0.070 Uiso 1 1 calc R . .
C4 C 0.6170(3) 0.1862(3) -0.0794(2) 0.0640(9) Uani 1 1 d . . .
H4 H 0.5944 0.1601 -0.1412 0.077 Uiso 1 1 calc R . .
C5 C 0.5451(2) 0.1972(2) -0.04302(19) 0.0519(7) Uani 1 1 d . . .
H5 H 0.4735 0.1791 -0.0801 0.062 Uiso 1 1 calc R . .
C6 C 0.5783(2) 0.2365(2) 0.05138(18) 0.0377(5) Uani 1 1 d . . .
C7 C 0.50110(19) 0.23754(19) 0.08929(18) 0.0386(5) Uani 1 1 d . . .
H7 H 0.4317 0.2164 0.0482 0.046 Uiso 1 1 calc R . .
C8 C 0.43679(19) 0.2510(2) 0.21139(18) 0.0408(5) Uani 1 1 d . . .
H8 H 0.4542 0.1887 0.2493 0.061 Uiso 1 1 calc R . .
C9 C 0.45187(18) 0.3384(2) 0.28012(17) 0.0396(5) Uani 1 1 d . . .
H9 H 0.4300 0.4000 0.2414 0.059 Uiso 1 1 calc R . .
C10 C 0.3801(2) 0.3268(3) 0.3299(2) 0.0546(7) Uani 1 1 d . . .
H10A H 0.3893 0.3840 0.3717 0.066 Uiso 1 1 calc R . .
H10B H 0.3999 0.2665 0.3693 0.066 Uiso 1 1 calc R . .
C11 C 0.2630(2) 0.3197(3) 0.2541(2) 0.0626(8) Uani 1 1 d . . .
H11A H 0.2173 0.3096 0.2859 0.075 Uiso 1 1 calc R . .
H11B H 0.2419 0.3824 0.2184 0.075 Uiso 1 1 calc R . .
C12 C 0.2468(2) 0.2337(4) 0.1844(3) 0.0732(10) Uani 1 1 d . . .
H12A H 0.1723 0.2327 0.1357 0.088 Uiso 1 1 calc R . .
H12B H 0.2616 0.1705 0.2192 0.088 Uiso 1 1 calc R . .
C13 C 0.3205(2) 0.2441(3) 0.1352(2) 0.0577(8) Uani 1 1 d . . .
H13A H 0.3116 0.1864 0.0939 0.069 Uiso 1 1 calc R . .
H13B H 0.3014 0.3040 0.0953 0.069 Uiso 1 1 calc R . .
C14 C 0.6064(2) 0.3747(2) 0.43208(18) 0.0408(5) Uani 1 1 d . . .
H14 H 0.5572 0.3819 0.4573 0.049 Uiso 1 1 calc R . .
C15 C 0.7173(2) 0.3972(2) 0.49573(18) 0.0408(5) Uani 1 1 d . . .
C16 C 0.7433(3) 0.4256(3) 0.5920(2) 0.0530(7) Uani 1 1 d . . .
H16 H 0.6894 0.4304 0.6120 0.064 Uiso 1 1 calc R . .
C17 C 0.8473(3) 0.4460(3) 0.6551(2) 0.0621(8) Uani 1 1 d . . .
H17 H 0.8647 0.4615 0.7190 0.074 Uiso 1 1 calc R . .
C18 C 0.9273(2) 0.4437(2) 0.6249(2) 0.0522(7) Uani 1 1 d . . .
H18 H 0.9977 0.4590 0.6688 0.063 Uiso 1 1 calc R . .
C19 C 0.9050(2) 0.41941(19) 0.53144(18) 0.0400(5) Uani 1 1 d . . .
C20 C 0.79750(19) 0.39495(18) 0.46414(17) 0.0362(5) Uani 1 1 d . . .
C21 C 0.9400(3) 0.2774(3) 0.0898(3) 0.0669(10) Uani 1 1 d . . .
H21A H 0.9486 0.2083 0.0768 0.100 Uiso 1 1 calc R . .
H21B H 1.0076 0.3032 0.1373 0.100 Uiso 1 1 calc R . .
H21C H 0.9168 0.3158 0.0314 0.100 Uiso 1 1 calc R . .
C22 C 1.0880(2) 0.4296(3) 0.5578(2) 0.0548(7) Uani 1 1 d . . .
H22A H 1.1010 0.4964 0.5838 0.082 Uiso 1 1 calc R . .
H22B H 1.1303 0.4180 0.5237 0.082 Uiso 1 1 calc R . .
H22C H 1.1079 0.3818 0.6095 0.082 Uiso 1 1 calc R . .
Mn2 Mn 0.86412(3) 0.59487(3) 0.24262(2) 0.03199(9) Uani 1 1 d . . .
O7 O 0.79312(12) 0.60106(15) 0.32172(11) 0.0363(3) Uani 1 1 d . . .
O8 O 0.73889(13) 0.55753(15) 0.13257(12) 0.0418(4) Uani 1 1 d . . .
O9 O 0.65195(14) 0.62761(17) 0.38398(14) 0.0503(5) Uani 1 1 d . . .
O10 O 0.55196(14) 0.48854(16) 0.01327(14) 0.0501(5) Uani 1 1 d . . .
O11 O 0.91419(15) 0.43241(14) 0.28198(14) 0.0421(4) Uani 1 1 d D . .
O12 O 0.8280(2) 0.76187(17) 0.21693(19) 0.0605(6) Uani 1 1 d D . .
N3 N 1.00540(15) 0.62506(14) 0.35289(14) 0.0330(4) Uani 1 1 d . . .
N4 N 0.94839(15) 0.60218(18) 0.16770(13) 0.0365(4) Uani 1 1 d . . .
C23 C 0.82975(19) 0.63876(17) 0.40943(17) 0.0325(4) Uani 1 1 d . . .
C24 C 0.7539(2) 0.6529(2) 0.44672(19) 0.0422(5) Uani 1 1 d . . .
C25 C 0.7866(2) 0.6911(3) 0.5385(2) 0.0542(7) Uani 1 1 d . . .
H25 H 0.7363 0.7002 0.5623 0.065 Uiso 1 1 calc R . .
C26 C 0.8941(3) 0.7164(3) 0.5961(2) 0.0579(8) Uani 1 1 d . . .
H26 H 0.9149 0.7423 0.6577 0.070 Uiso 1 1 calc R . .
C27 C 0.9688(2) 0.7030(2) 0.56216(18) 0.0448(6) Uani 1 1 d . . .
H27 H 1.0406 0.7188 0.6012 0.054 Uiso 1 1 calc R . .
C28 C 0.93759(19) 0.66568(18) 0.46850(17) 0.0350(5) Uani 1 1 d . . .
C29 C 1.02041(19) 0.65376(18) 0.43741(17) 0.0347(5) Uani 1 1 d . . .
H29 H 1.0907 0.6680 0.4822 0.042 Uiso 1 1 calc R . .
C30 C 1.09603(17) 0.61087(19) 0.32757(16) 0.0359(5) Uani 1 1 d . . .
H30 H 1.1095 0.5386 0.3269 0.054 Uiso 1 1 calc R . .
C31 C 1.05495(18) 0.6508(2) 0.22462(17) 0.0380(5) Uani 1 1 d . . .
H31 H 1.0420 0.7230 0.2266 0.057 Uiso 1 1 calc R . .
C32 C 1.1376(2) 0.6387(3) 0.1863(2) 0.0559(8) Uani 1 1 d . . .
H32A H 1.1102 0.6676 0.1221 0.067 Uiso 1 1 calc R . .
H32B H 1.1514 0.5679 0.1819 0.067 Uiso 1 1 calc R . .
C33 C 1.2415(2) 0.6912(4) 0.2537(2) 0.0681(10) Uani 1 1 d . . .
H33A H 1.2284 0.7628 0.2539 0.082 Uiso 1 1 calc R . .
H33B H 1.2951 0.6814 0.2303 0.082 Uiso 1 1 calc R . .
C34 C 1.2843(2) 0.6506(4) 0.3561(2) 0.0673(10) Uani 1 1 d . . .
H34A H 1.3492 0.6867 0.3980 0.081 Uiso 1 1 calc R . .
H34B H 1.3028 0.5802 0.3568 0.081 Uiso 1 1 calc R . .
C35 C 1.2008(2) 0.6617(3) 0.39435(19) 0.0487(7) Uani 1 1 d . . .
H35A H 1.2282 0.6319 0.4582 0.058 Uiso 1 1 calc R . .
H35B H 1.1877 0.7325 0.3999 0.058 Uiso 1 1 calc R . .
C36 C 0.9181(2) 0.5689(2) 0.08148(18) 0.0425(6) Uani 1 1 d . . .
H36 H 0.9677 0.5717 0.0563 0.051 Uiso 1 1 calc R . .
C37 C 0.8134(2) 0.5275(2) 0.02083(18) 0.0442(6) Uani 1 1 d . . .
C38 C 0.7958(3) 0.4932(3) -0.0716(2) 0.0573(8) Uani 1 1 d . . .
H38 H 0.8514 0.4947 -0.0896 0.069 Uiso 1 1 calc R . .
C39 C 0.6963(3) 0.4576(3) -0.1344(2) 0.0642(9) Uani 1 1 d . . .
H39 H 0.6851 0.4340 -0.1947 0.077 Uiso 1 1 calc R . .
C40 C 0.6124(3) 0.4562(3) -0.1095(2) 0.0593(8) Uani 1 1 d . . .
H40 H 0.5449 0.4332 -0.1535 0.071 Uiso 1 1 calc R . .
C41 C 0.6284(2) 0.4887(2) -0.01912(18) 0.0443(6) Uani 1 1 d . . .
C42 C 0.7301(2) 0.52542(19) 0.04810(17) 0.0393(5) Uani 1 1 d . . .
C43 C 0.5690(3) 0.6375(3) 0.4153(3) 0.0648(9) Uani 1 1 d . . .
H43A H 0.5849 0.5942 0.4696 0.097 Uiso 1 1 calc R . .
H43B H 0.5008 0.6191 0.3635 0.097 Uiso 1 1 calc R . .
H43C H 0.5661 0.7060 0.4337 0.097 Uiso 1 1 calc R . .
C44 C 0.4431(2) 0.4639(3) -0.0533(2) 0.0642(9) Uani 1 1 d . . .
H44A H 0.4166 0.5122 -0.1048 0.096 Uiso 1 1 calc R . .
H44B H 0.3987 0.4650 -0.0202 0.096 Uiso 1 1 calc R . .
H44C H 0.4411 0.3980 -0.0794 0.096 Uiso 1 1 calc R . .
O26 O 0.6571(2) 0.8054(3) 0.2544(2) 0.0811(9) Uani 1 1 d D . .
Cl1 Cl 0.56820(8) 0.96826(7) 0.40486(6) 0.0634(2) Uani 1 1 d . . .
O13 O 0.6074(4) 0.9819(4) 0.3373(3) 0.1399(17) Uani 1 1 d . . .
O14 O 0.4934(3) 0.8904(3) 0.3746(4) 0.1420(16) Uani 1 1 d . . .
O15 O 0.5295(5) 1.0557(5) 0.4172(5) 0.218(3) Uani 1 1 d . . .
O16 O 0.6590(5) 0.9428(4) 0.4913(3) 0.180(2) Uani 1 1 d . . .
O25 O 0.8243(3) 0.0806(3) 0.2324(2) 0.0862(9) Uani 1 1 d D . .
Cl2 Cl 0.89849(7) -0.06353(7) 0.05951(6) 0.0609(2) Uani 1 1 d . . .
O17 O 0.8148(3) -0.0719(3) 0.0860(4) 0.1307(15) Uani 1 1 d . . .
O18 O 0.9662(3) 0.0185(4) 0.1112(3) 0.1357(15) Uani 1 1 d . . .
O19 O 0.9544(5) -0.1545(4) 0.0807(4) 0.170(2) Uani 1 1 d . . .
O20 O 0.8637(5) -0.0442(4) -0.0354(3) 0.164(2) 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 1.8739(16) . ?
Mn1 O2 1.8746(16) . ?
Mn1 N2 1.979(2) . ?
Mn1 N1 1.9800(19) . ?
Mn1 O5 2.272(2) . ?
Mn1 O6 2.318(2) . ?
O1 C1 1.323(3) . ?
O2 C20 1.319(3) . ?
O3 C2 1.370(3) . ?
O3 C21 1.430(3) . ?
O4 C19 1.362(3) . ?
O4 C22 1.437(3) . ?
O5 H5A 0.835(17) . ?
O5 H5B 0.819(16) . ?
O6 H6A 0.796(17) . ?
O6 H6B 0.831(17) . ?
N1 C14 1.276(3) . ?
N1 C9 1.484(3) . ?
N2 C7 1.287(3) . ?
N2 C8 1.489(3) . ?
C1 C6 1.405(3) . ?
C1 C2 1.415(3) . ?
C2 C3 1.372(4) . ?
C3 C4 1.405(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.432(3) . ?
C7 H7 0.9300 . ?
C8 C13 1.518(3) . ?
C8 C9 1.526(4) . ?
C8 H8 0.9800 . ?
C9 C10 1.514(3) . ?
C9 H9 0.9800 . ?
C10 C11 1.525(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.519(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.530(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.440(4) . ?
C14 H14 0.9300 . ?
C15 C20 1.401(3) . ?
C15 C16 1.419(4) . ?
C16 C17 1.361(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.424(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
Mn2 O8 1.8775(17) . ?
Mn2 O7 1.8843(15) . ?
Mn2 N4 1.9823(19) . ?
Mn2 N3 1.983(2) . ?
Mn2 O11 2.2689(19) . ?
Mn2 O12 2.273(2) . ?
O7 C23 1.317(3) . ?
O8 C42 1.328(3) . ?
O9 C24 1.353(3) . ?
O9 C43 1.440(3) . ?
O10 C41 1.360(3) . ?
O10 C44 1.436(3) . ?
O11 H11C 0.854(18) . ?
O11 H11D 0.849(18) . ?
O12 H12C 0.856(18) . ?
O12 H12D 0.845(18) . ?
N3 C29 1.287(3) . ?
N3 C30 1.487(3) . ?
N4 C36 1.285(3) . ?
N4 C31 1.490(3) . ?
C23 C28 1.408(3) . ?
C23 C24 1.420(3) . ?
C24 C25 1.381(4) . ?
C25 C26 1.394(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.405(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.439(3) . ?
C29 H29 0.9300 . ?
C30 C35 1.516(3) . ?
C30 C31 1.528(3) . ?
C30 H30 0.9800 . ?
C31 C32 1.517(3) . ?
C31 H31 0.9800 . ?
C32 C33 1.521(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.522(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.525(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.441(4) . ?
C36 H36 0.9300 . ?
C37 C42 1.397(4) . ?
C37 C38 1.414(4) . ?
C38 C39 1.370(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.380(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.415(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O26 H26E 0.86(2) . ?
O26 H26D 0.876(18) . ?
Cl1 O15 1.330(5) . ?
Cl1 O13 1.389(3) . ?
Cl1 O14 1.391(4) . ?
Cl1 O16 1.410(5) . ?
O25 H25D 0.845(19) . ?
O25 H25E 0.859(19) . ?
Cl2 O20 1.350(3) . ?
Cl2 O19 1.395(4) . ?
Cl2 O17 1.397(3) . ?
Cl2 O18 1.429(4) . ?

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 92.54(7) . . ?
O1 Mn1 N2 92.48(7) . . ?
O2 Mn1 N2 173.84(8) . . ?
O1 Mn1 N1 174.60(8) . . ?
O2 Mn1 N1 92.10(8) . . ?
N2 Mn1 N1 83.07(8) . . ?
O1 Mn1 O5 92.84(7) . . ?
O2 Mn1 O5 91.87(8) . . ?
N2 Mn1 O5 91.44(8) . . ?
N1 Mn1 O5 84.25(8) . . ?
O1 Mn1 O6 86.46(8) . . ?
O2 Mn1 O6 87.71(9) . . ?
N2 Mn1 O6 89.03(9) . . ?
N1 Mn1 O6 96.48(9) . . ?
O5 Mn1 O6 179.17(8) . . ?
C1 O1 Mn1 129.10(14) . . ?
C20 O2 Mn1 128.93(15) . . ?
C2 O3 C21 117.5(2) . . ?
C19 O4 C22 117.3(2) . . ?
Mn1 O5 H5A 108(2) . . ?
Mn1 O5 H5B 115(2) . . ?
H5A O5 H5B 108(2) . . ?
Mn1 O6 H6A 105(2) . . ?
Mn1 O6 H6B 118(2) . . ?
H6A O6 H6B 114(3) . . ?
C14 N1 C9 122.4(2) . . ?
C14 N1 Mn1 125.50(17) . . ?
C9 N1 Mn1 111.59(14) . . ?
C7 N2 C8 121.9(2) . . ?
C7 N2 Mn1 125.18(16) . . ?
C8 N2 Mn1 112.90(15) . . ?
O1 C1 C6 124.2(2) . . ?
O1 C1 C2 117.3(2) . . ?
C6 C1 C2 118.5(2) . . ?
O3 C2 C3 125.5(2) . . ?
O3 C2 C1 113.6(2) . . ?
C3 C2 C1 120.9(2) . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.6(2) . . ?
C1 C6 C7 122.5(2) . . ?
C5 C6 C7 117.8(2) . . ?
N2 C7 C6 126.2(2) . . ?
N2 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
N2 C8 C13 116.1(2) . . ?
N2 C8 C9 106.14(19) . . ?
C13 C8 C9 110.8(2) . . ?
N2 C8 H8 107.9 . . ?
C13 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
N1 C9 C10 116.0(2) . . ?
N1 C9 C8 106.64(19) . . ?
C10 C9 C8 111.1(2) . . ?
N1 C9 H9 107.6 . . ?
C10 C9 H9 107.6 . . ?
C8 C9 H9 107.6 . . ?
C9 C10 C11 109.4(2) . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 111.2(3) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 111.4(3) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 109.5(3) . . ?
C8 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
C8 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
N1 C14 C15 126.3(2) . . ?
N1 C14 H14 116.8 . . ?
C15 C14 H14 116.8 . . ?
C20 C15 C16 120.2(2) . . ?
C20 C15 C14 122.0(2) . . ?
C16 C15 C14 117.9(2) . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
O4 C19 C18 126.8(2) . . ?
O4 C19 C20 113.6(2) . . ?
C18 C19 C20 119.6(2) . . ?
O2 C20 C15 124.5(2) . . ?
O2 C20 C19 117.1(2) . . ?
C15 C20 C19 118.4(2) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 Mn2 O7 93.45(7) . . ?
O8 Mn2 N4 91.79(8) . . ?
O7 Mn2 N4 173.36(9) . . ?
O8 Mn2 N3 173.56(8) . . ?
O7 Mn2 N3 92.00(7) . . ?
N4 Mn2 N3 83.02(8) . . ?
O8 Mn2 O11 92.29(8) . . ?
O7 Mn2 O11 93.07(8) . . ?
N4 Mn2 O11 90.79(8) . . ?
N3 Mn2 O11 83.98(7) . . ?
O8 Mn2 O12 93.29(9) . . ?
O7 Mn2 O12 86.12(9) . . ?
N4 Mn2 O12 89.51(9) . . ?
N3 Mn2 O12 90.50(9) . . ?
O11 Mn2 O12 174.40(9) . . ?
C23 O7 Mn2 127.75(14) . . ?
C42 O8 Mn2 128.26(15) . . ?
C24 O9 C43 118.2(2) . . ?
C41 O10 C44 118.7(2) . . ?
Mn2 O11 H11C 120(3) . . ?
Mn2 O11 H11D 112(3) . . ?
H11C O11 H11D 104(2) . . ?
Mn2 O12 H12C 119(2) . . ?
Mn2 O12 H12D 132(2) . . ?
H12C O12 H12D 106(3) . . ?
C29 N3 C30 122.2(2) . . ?
C29 N3 Mn2 125.74(16) . . ?
C30 N3 Mn2 112.05(14) . . ?
C36 N4 C31 122.8(2) . . ?
C36 N4 Mn2 125.82(18) . . ?
C31 N4 Mn2 111.37(14) . . ?
O7 C23 C28 125.1(2) . . ?
O7 C23 C24 117.0(2) . . ?
C28 C23 C24 117.9(2) . . ?
O9 C24 C25 126.0(2) . . ?
O9 C24 C23 113.7(2) . . ?
C25 C24 C23 120.2(2) . . ?
C24 C25 C26 120.8(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.6(2) . . ?
C27 C28 C29 117.3(2) . . ?
C23 C28 C29 122.1(2) . . ?
N3 C29 C28 125.5(2) . . ?
N3 C29 H29 117.2 . . ?
C28 C29 H29 117.2 . . ?
N3 C30 C35 115.49(19) . . ?
N3 C30 C31 105.33(18) . . ?
C35 C30 C31 110.7(2) . . ?
N3 C30 H30 108.4 . . ?
C35 C30 H30 108.4 . . ?
C31 C30 H30 108.4 . . ?
N4 C31 C32 116.5(2) . . ?
N4 C31 C30 105.99(18) . . ?
C32 C31 C30 112.0(2) . . ?
N4 C31 H31 107.3 . . ?
C32 C31 H31 107.3 . . ?
C30 C31 H31 107.3 . . ?
C31 C32 C33 109.5(2) . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C34 111.2(3) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 111.0(3) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C30 C35 C34 110.8(2) . . ?
C30 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N4 C36 C37 125.1(2) . . ?
N4 C36 H36 117.5 . . ?
C37 C36 H36 117.5 . . ?
C42 C37 C38 120.4(3) . . ?
C42 C37 C36 122.7(2) . . ?
C38 C37 C36 116.8(2) . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 121.0(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
O10 C41 C40 124.9(3) . . ?
O10 C41 C42 114.6(2) . . ?
C40 C41 C42 120.6(3) . . ?
O8 C42 C37 124.5(2) . . ?
O8 C42 C41 117.3(2) . . ?
C37 C42 C41 118.3(2) . . ?
O9 C43 H43A 109.5 . . ?
O9 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O9 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O10 C44 H44A 109.5 . . ?
O10 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O10 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H26E O26 H26D 101(3) . . ?
O15 Cl1 O13 108.2(4) . . ?
O15 Cl1 O14 114.2(4) . . ?
O13 Cl1 O14 109.2(3) . . ?
O15 Cl1 O16 108.7(4) . . ?
O13 Cl1 O16 105.1(4) . . ?
O14 Cl1 O16 110.9(3) . . ?
H25D O25 H25E 102(3) . . ?
O20 Cl2 O19 108.2(3) . . ?
O20 Cl2 O17 113.2(3) . . ?
O19 Cl2 O17 108.0(3) . . ?
O20 Cl2 O18 106.9(3) . . ?
O19 Cl2 O18 111.9(3) . . ?
O17 Cl2 O18 108.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_mvr665
_audit_block_doi                 10.5517/ccdc.csd.cc2fw8l6
_database_code_depnum_ccdc_archive 'CCDC 2260538'
loop_
_audit_author_name
_audit_author_address
'Srinivasan Narayanaswamy'
;University of Hyderabad
India
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_absolute_configuration rmad
_chemical_name_common            '[Mn(O-Vanen)(H2O)NNN]2.2CH3OH'
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Mn N5 O5, C H4 O'
_chemical_formula_sum            'C23 H30 Mn N5 O6'
_chemical_formula_weight         527.46

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

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   ' p_1_21_1'
_symmetry_space_group_name_Hall  p_2yb

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

_cell_length_a                   8.2741(7)
_cell_length_b                   24.624(2)
_cell_length_c                   11.7985(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.269(2)
_cell_angle_gamma                90.00
_cell_volume                     2389.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11135
_cell_measurement_theta_min      0.963
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Rectangle
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27906
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         28.32
_reflns_number_total             11135
_reflns_number_gt                8958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0545P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(18)
_refine_ls_number_reflns         11907
_refine_ls_number_parameters     668
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.017

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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.48173(7) 0.81445(2) 0.81299(5) 0.01101(14) Uiso 1 1 d . . .
Mn2 Mn 0.49656(6) -0.00066(2) 0.68452(5) 0.01254(15) Uani 1 1 d . . .
O1 O 0.4855(3) 0.87087(13) 0.9217(3) 0.0145(7) Uani 1 1 d . . .
O2 O 0.3119(3) 0.84713(13) 0.7170(3) 0.0136(7) Uani 1 1 d . . .
O3 O 0.4446(3) 0.95911(13) 1.0354(3) 0.0158(7) Uani 1 1 d . . .
O4 O 0.0654(3) 0.90357(13) 0.6314(3) 0.0159(7) Uani 1 1 d . . .
O5 O 0.6619(3) 0.85642(13) 0.7110(3) 0.0160(7) Uani 1 1 d D . .
O6 O 0.4878(3) -0.05885(13) 0.5803(2) 0.0126(7) Uani 1 1 d . . .
O7 O 0.6729(3) -0.03153(13) 0.7739(3) 0.0139(7) Uani 1 1 d . . .
O8 O 0.5382(3) -0.14404(14) 0.4615(3) 0.0203(8) Uani 1 1 d . . .
O9 O 0.9119(3) -0.09148(13) 0.8586(3) 0.0157(7) Uani 1 1 d . . .
O10 O 0.3235(3) -0.04303(13) 0.7906(3) 0.0156(7) Uani 1 1 d D . .
O11 O 0.1502(4) 0.77436(18) 0.0998(3) 0.0345(10) Uani 1 1 d D . .
O12 O 0.8244(4) 0.03399(17) 0.3901(3) 0.0309(9) Uani 1 1 d D . .
N1 N 0.6733(4) 0.77782(15) 0.8971(3) 0.0122(8) Uani 1 1 d . . .
N2 N 0.5029(4) 0.75543(16) 0.7013(3) 0.0119(8) Uani 1 1 d . . .
N3 N 0.3124(4) 0.76139(16) 0.8989(3) 0.0195(8) Uani 1 1 d . . .
N4 N 0.3366(4) 0.71347(19) 0.9027(3) 0.0195(9) Uani 1 1 d . . .
N5 N 0.3601(5) 0.66702(19) 0.9071(4) 0.0317(11) Uani 1 1 d . . .
N6 N 0.2912(4) 0.03145(15) 0.6104(3) 0.0137(8) Uani 1 1 d . . .
N7 N 0.4894(4) 0.06260(16) 0.7888(3) 0.0126(8) Uani 1 1 d . . .
N8 N 0.6464(4) 0.05055(18) 0.5786(3) 0.0222(9) Uani 1 1 d . . .
N9 N 0.6367(4) 0.09894(18) 0.5812(3) 0.0173(9) Uani 1 1 d . . .
N10 N 0.6276(4) 0.14619(19) 0.5832(4) 0.0242(10) Uani 1 1 d . . .
C1 C 0.5845(4) 0.8776(2) 1.0164(4) 0.0135(9) Uani 1 1 d . . .
C2 C 0.5649(5) 0.92544(19) 1.0822(4) 0.0151(10) Uani 1 1 d . . .
C3 C 0.6625(5) 0.93459(19) 1.1827(4) 0.0140(9) Uani 1 1 d . . .
H3 H 0.6468 0.9662 1.2264 0.017 Uiso 1 1 calc R . .
C4 C 0.7845(5) 0.8976(2) 1.2206(4) 0.0192(10) Uani 1 1 d . . .
H4 H 0.8509 0.9041 1.2902 0.023 Uiso 1 1 calc R . .
C5 C 0.8091(5) 0.85203(19) 1.1584(4) 0.0161(10) Uani 1 1 d . . .
H5 H 0.8930 0.8273 1.1847 0.019 Uiso 1 1 calc R . .
C6 C 0.7109(5) 0.8416(2) 1.0554(4) 0.0151(10) Uani 1 1 d . . .
C7 C 0.7483(5) 0.79382(19) 0.9927(4) 0.0148(10) Uani 1 1 d . . .
H7 H 0.8365 0.7721 1.0249 0.018 Uiso 1 1 calc R . .
C8 C 0.7187(5) 0.72636(15) 0.8427(3) 0.0139(8) Uani 1 1 d . . .
H8 H 0.654(5) 0.6965(16) 0.874(3) 0.017 Uiso 1 1 calc . . .
C9 C 0.6653(5) 0.73030(16) 0.7148(3) 0.0133(8) Uani 1 1 d . . .
H9 H 0.741(5) 0.7563(15) 0.682(3) 0.016 Uiso 1 1 calc . . .
C10 C 0.6835(5) 0.6761(2) 0.6563(4) 0.0195(10) Uani 1 1 d . . .
H10A H 0.6507 0.6797 0.5734 0.023 Uiso 1 1 calc R . .
H10B H 0.6122 0.6487 0.6870 0.023 Uiso 1 1 calc R . .
C11 C 0.8599(5) 0.65759(19) 0.6767(4) 0.0217(10) Uani 1 1 d . . .
H11A H 0.9290 0.6829 0.6382 0.026 Uiso 1 1 calc R . .
H11B H 0.8703 0.6211 0.6431 0.026 Uiso 1 1 calc R . .
C12 C 0.9196(5) 0.65559(18) 0.8040(4) 0.0252(10) Uani 1 1 d . . .
H12A H 0.8585 0.6273 0.8409 0.030 Uiso 1 1 calc R . .
H12B H 1.0361 0.6454 0.8138 0.030 Uiso 1 1 calc R . .
C13 C 0.8981(5) 0.7101(2) 0.8625(4) 0.0215(11) Uani 1 1 d . . .
H13A H 0.9662 0.7381 0.8307 0.026 Uiso 1 1 calc R . .
H13B H 0.9326 0.7069 0.9453 0.026 Uiso 1 1 calc R . .
C14 C 0.3905(5) 0.74187(19) 0.6220(4) 0.0156(10) Uani 1 1 d . . .
H14 H 0.4072 0.7099 0.5799 0.019 Uiso 1 1 calc R . .
C15 C 0.2427(5) 0.7711(2) 0.5923(4) 0.0163(10) Uani 1 1 d . . .
C16 C 0.1319(5) 0.7497(2) 0.5032(4) 0.0188(10) Uani 1 1 d . . .
H16 H 0.1512 0.7148 0.4731 0.023 Uiso 1 1 calc R . .
C17 C -0.0024(5) 0.7785(2) 0.4600(4) 0.0219(11) Uani 1 1 d . . .
H17 H -0.0765 0.7632 0.4014 0.026 Uiso 1 1 calc R . .
C18 C -0.0306(5) 0.8310(2) 0.5025(4) 0.0181(10) Uani 1 1 d . . .
H18 H -0.1234 0.8511 0.4722 0.022 Uiso 1 1 calc R . .
C19 C 0.0769(5) 0.85282(19) 0.5881(4) 0.0140(9) Uani 1 1 d . . .
C20 C 0.2133(4) 0.8228(2) 0.6356(4) 0.0139(10) Uani 1 1 d . . .
C21 C 0.4272(5) 1.00963(19) 1.0913(4) 0.0188(10) Uani 1 1 d . . .
H21A H 0.3926 1.0031 1.1669 0.028 Uiso 1 1 calc R . .
H21B H 0.3453 1.0317 1.0461 0.028 Uiso 1 1 calc R . .
H21C H 0.5315 1.0288 1.0992 0.028 Uiso 1 1 calc R . .
C22 C -0.0663(5) 0.93748(19) 0.5850(4) 0.0163(10) Uani 1 1 d . . .
H22A H -0.0552 0.9451 0.5047 0.024 Uiso 1 1 calc R . .
H22B H -0.0641 0.9717 0.6276 0.024 Uiso 1 1 calc R . .
H22C H -0.1697 0.9188 0.5908 0.024 Uiso 1 1 calc R . .
C23 C 0.3960(5) -0.0633(2) 0.4819(4) 0.0129(9) Uani 1 1 d . . .
C24 C 0.4200(5) -0.10921(19) 0.4142(4) 0.0157(10) Uani 1 1 d . . .
C25 C 0.3275(5) -0.1172(2) 0.3113(4) 0.0213(11) Uani 1 1 d . . .
H25 H 0.3465 -0.1481 0.2663 0.026 Uiso 1 1 calc R . .
C26 C 0.2059(5) -0.0801(2) 0.2726(4) 0.0204(11) Uani 1 1 d . . .
H26 H 0.1428 -0.0857 0.2013 0.024 Uiso 1 1 calc R . .
C27 C 0.1780(5) -0.0363(2) 0.3367(4) 0.0202(11) Uani 1 1 d . . .
H27 H 0.0933 -0.0119 0.3105 0.024 Uiso 1 1 calc R . .
C28 C 0.2719(5) -0.02611(19) 0.4415(4) 0.0142(10) Uani 1 1 d . . .
C29 C 0.2214(5) 0.01690(18) 0.5119(4) 0.0131(9) Uani 1 1 d . . .
H29 H 0.1272 0.0366 0.4831 0.016 Uiso 1 1 calc R . .
C30 C 0.2176(4) 0.06835(16) 0.6885(3) 0.0136(8) Uani 1 1 d . . .
H30 H 0.169(5) 0.0451(15) 0.746(3) 0.016 Uiso 1 1 calc . . .
C31 C 0.3553(5) 0.10090(16) 0.7533(4) 0.0148(9) Uani 1 1 d . . .
H31 H 0.396(5) 0.1276(16) 0.699(3) 0.018 Uiso 1 1 calc . . .
C32 C 0.2897(5) 0.1330(2) 0.8499(4) 0.0215(11) Uani 1 1 d . . .
H32A H 0.2477 0.1076 0.9049 0.026 Uiso 1 1 calc R . .
H32B H 0.3780 0.1548 0.8910 0.026 Uiso 1 1 calc R . .
C33 C 0.1530(5) 0.1704(2) 0.7988(4) 0.0253(11) Uani 1 1 d . . .
H33A H 0.1065 0.1900 0.8610 0.030 Uiso 1 1 calc R . .
H33B H 0.1982 0.1978 0.7494 0.030 Uiso 1 1 calc R . .
C34 C 0.0191(5) 0.13886(18) 0.7292(4) 0.0217(9) Uani 1 1 d . . .
H34A H -0.0343 0.1144 0.7803 0.026 Uiso 1 1 calc R . .
H34B H -0.0639 0.1646 0.6943 0.026 Uiso 1 1 calc R . .
C35 C 0.0836(5) 0.1057(2) 0.6364(4) 0.0197(11) Uani 1 1 d . . .
H35A H 0.1268 0.1301 0.5803 0.024 Uiso 1 1 calc R . .
H35B H -0.0054 0.0839 0.5962 0.024 Uiso 1 1 calc R . .
C36 C 0.6004(5) 0.0743(2) 0.8711(4) 0.0141(9) Uani 1 1 d . . .
H36 H 0.5894 0.1076 0.9099 0.017 Uiso 1 1 calc R . .
C37 C 0.7403(5) 0.04075(19) 0.9090(4) 0.0126(9) Uani 1 1 d . . .
C38 C 0.8483(5) 0.0603(2) 1.0001(4) 0.0197(10) Uani 1 1 d . . .
H38 H 0.8308 0.0947 1.0327 0.024 Uiso 1 1 calc R . .
C39 C 0.9794(5) 0.0292(2) 1.0416(4) 0.0231(11) Uani 1 1 d . . .
H39 H 1.0532 0.0428 1.1024 0.028 Uiso 1 1 calc R . .
C40 C 1.0059(5) -0.02165(19) 0.9966(4) 0.0173(10) Uani 1 1 d . . .
H40 H 1.0971 -0.0426 1.0266 0.021 Uiso 1 1 calc R . .
C41 C 0.9003(4) -0.04190(19) 0.9084(4) 0.0122(9) Uani 1 1 d . . .
C42 C 0.7664(4) -0.01061(18) 0.8602(3) 0.0102(9) Uani 1 1 d . . .
C43 C 0.5520(5) -0.1950(2) 0.4053(4) 0.0204(11) Uani 1 1 d . . .
H43A H 0.4459 -0.2131 0.3965 0.031 Uiso 1 1 calc R . .
H43B H 0.6312 -0.2179 0.4509 0.031 Uiso 1 1 calc R . .
H43C H 0.5882 -0.1889 0.3300 0.031 Uiso 1 1 calc R . .
C44 C 1.0417(4) -0.1260(2) 0.9049(4) 0.0174(10) Uani 1 1 d . . .
H44A H 1.1461 -0.1085 0.8964 0.026 Uiso 1 1 calc R . .
H44B H 1.0354 -0.1607 0.8640 0.026 Uiso 1 1 calc R . .
H44C H 1.0325 -0.1324 0.9859 0.026 Uiso 1 1 calc R . .
C45 C 0.2561(6) 0.7398(2) 0.1681(4) 0.0321(13) Uani 1 1 d . . .
H45A H 0.3688 0.7509 0.1628 0.048 Uiso 1 1 calc R . .
H45B H 0.2405 0.7023 0.1414 0.048 Uiso 1 1 calc R . .
H45C H 0.2325 0.7423 0.2475 0.048 Uiso 1 1 calc R . .
C46 C 0.7474(6) 0.0755(2) 0.3210(4) 0.0276(12) Uani 1 1 d . . .
H46A H 0.7773 0.1110 0.3546 0.041 Uiso 1 1 calc R . .
H46B H 0.6292 0.0709 0.3161 0.041 Uiso 1 1 calc R . .
H46C H 0.7825 0.0734 0.2444 0.041 Uiso 1 1 calc R . .
H5A H 0.714(5) 0.8819(14) 0.748(3) 0.025(14) Uiso 1 1 d D . .
H5B H 0.586(5) 0.8728(17) 0.669(4) 0.051(18) Uiso 1 1 d D . .
H10C H 0.357(5) -0.0569(14) 0.852(2) 0.012(11) Uiso 1 1 d D . .
H10D H 0.287(8) -0.0692(16) 0.747(4) 0.08(3) Uiso 1 1 d D . .
H11C H 0.193(7) 0.780(3) 0.038(3) 0.06(2) Uiso 1 1 d D . .
H12C H 0.780(6) 0.034(2) 0.453(3) 0.033(16) Uiso 1 1 d 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 O2 1.886(3) . ?
Mn1 O1 1.889(3) . ?
Mn1 N2 1.982(4) . ?
Mn1 N1 1.992(3) . ?
Mn1 N3 2.238(4) . ?
Mn1 O5 2.265(3) . ?
Mn2 O7 1.866(3) . ?
Mn2 O6 1.885(3) . ?
Mn2 N6 1.988(3) . ?
Mn2 N7 1.990(4) . ?
Mn2 N8 2.242(4) . ?
Mn2 O10 2.258(3) . ?
O1 C1 1.321(5) . ?
O2 C20 1.332(5) . ?
O3 C2 1.365(5) . ?
O3 C21 1.423(5) . ?
O4 C19 1.358(5) . ?
O4 C22 1.434(5) . ?
O6 C23 1.321(5) . ?
O7 C42 1.315(5) . ?
O8 C24 1.373(5) . ?
O8 C43 1.429(6) . ?
O9 C41 1.362(5) . ?
O9 C44 1.430(5) . ?
O11 C45 1.409(6) . ?
O12 C46 1.415(6) . ?
N1 C7 1.288(5) . ?
N1 C8 1.487(5) . ?
N2 C14 1.290(5) . ?
N2 C9 1.472(5) . ?
N3 N4 1.197(6) . ?
N4 N5 1.160(6) . ?
N6 C29 1.291(5) . ?
N6 C30 1.473(5) . ?
N7 C36 1.294(5) . ?
N7 C31 1.481(5) . ?
N8 N9 1.195(6) . ?
N9 N10 1.166(6) . ?
C1 C6 1.409(6) . ?
C1 C2 1.430(6) . ?
C2 C3 1.379(6) . ?
C3 C4 1.397(6) . ?
C4 C5 1.368(7) . ?
C5 C6 1.410(6) . ?
C6 C7 1.441(6) . ?
C8 C9 1.528(5) . ?
C8 C13 1.531(6) . ?
C9 C10 1.519(6) . ?
C10 C11 1.523(5) . ?
C11 C12 1.529(6) . ?
C12 C13 1.529(6) . ?
C14 C15 1.430(6) . ?
C15 C20 1.402(7) . ?
C15 C16 1.419(6) . ?
C16 C17 1.368(6) . ?
C17 C18 1.414(7) . ?
C18 C19 1.381(6) . ?
C19 C20 1.412(6) . ?
C23 C24 1.411(6) . ?
C23 C28 1.418(6) . ?
C24 C25 1.376(6) . ?
C25 C26 1.398(7) . ?
C26 C27 1.351(7) . ?
C27 C28 1.410(6) . ?
C28 C29 1.436(6) . ?
C30 C35 1.517(5) . ?
C30 C31 1.528(5) . ?
C31 C32 1.535(6) . ?
C32 C33 1.531(6) . ?
C33 C34 1.519(6) . ?
C34 C35 1.509(6) . ?
C36 C37 1.452(6) . ?
C37 C38 1.405(6) . ?
C37 C42 1.416(6) . ?
C38 C39 1.373(6) . ?
C39 C40 1.387(7) . ?
C40 C41 1.377(6) . ?
C41 C42 1.416(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 92.87(13) . . ?
O2 Mn1 N2 91.59(14) . . ?
O1 Mn1 N2 174.01(12) . . ?
O2 Mn1 N1 173.02(14) . . ?
O1 Mn1 N1 92.36(14) . . ?
N2 Mn1 N1 82.88(14) . . ?
O2 Mn1 N3 93.37(14) . . ?
O1 Mn1 N3 94.96(14) . . ?
N2 Mn1 N3 88.75(15) . . ?
N1 Mn1 N3 90.77(13) . . ?
O2 Mn1 O5 88.66(12) . . ?
O1 Mn1 O5 93.58(13) . . ?
N2 Mn1 O5 82.54(14) . . ?
N1 Mn1 O5 86.42(12) . . ?
N3 Mn1 O5 171.11(13) . . ?
O7 Mn2 O6 91.78(13) . . ?
O7 Mn2 N6 171.29(14) . . ?
O6 Mn2 N6 92.60(13) . . ?
O7 Mn2 N7 92.50(14) . . ?
O6 Mn2 N7 175.63(13) . . ?
N6 Mn2 N7 83.05(14) . . ?
O7 Mn2 N8 95.65(14) . . ?
O6 Mn2 N8 92.75(14) . . ?
N6 Mn2 N8 91.67(14) . . ?
N7 Mn2 N8 87.70(15) . . ?
O7 Mn2 O10 90.14(12) . . ?
O6 Mn2 O10 91.67(13) . . ?
N6 Mn2 O10 82.21(12) . . ?
N7 Mn2 O10 87.45(14) . . ?
N8 Mn2 O10 172.60(14) . . ?
C1 O1 Mn1 129.0(3) . . ?
C20 O2 Mn1 126.8(3) . . ?
C2 O3 C21 116.8(3) . . ?
C19 O4 C22 118.3(3) . . ?
C23 O6 Mn2 127.9(3) . . ?
C42 O7 Mn2 129.5(3) . . ?
C24 O8 C43 116.7(3) . . ?
C41 O9 C44 117.0(3) . . ?
C7 N1 C8 121.2(3) . . ?
C7 N1 Mn1 125.4(3) . . ?
C8 N1 Mn1 113.3(2) . . ?
C14 N2 C9 123.2(4) . . ?
C14 N2 Mn1 124.3(3) . . ?
C9 N2 Mn1 112.5(2) . . ?
N4 N3 Mn1 118.8(3) . . ?
N5 N4 N3 179.5(5) . . ?
C29 N6 C30 124.0(3) . . ?
C29 N6 Mn2 124.2(3) . . ?
C30 N6 Mn2 111.2(2) . . ?
C36 N7 C31 121.2(4) . . ?
C36 N7 Mn2 124.9(3) . . ?
C31 N7 Mn2 113.3(3) . . ?
N9 N8 Mn2 120.3(3) . . ?
N10 N9 N8 179.6(5) . . ?
O1 C1 C6 124.5(4) . . ?
O1 C1 C2 117.7(4) . . ?
C6 C1 C2 117.7(4) . . ?
O3 C2 C3 125.6(4) . . ?
O3 C2 C1 113.7(4) . . ?
C3 C2 C1 120.7(4) . . ?
C2 C3 C4 120.2(4) . . ?
C5 C4 C3 120.5(4) . . ?
C4 C5 C6 120.4(4) . . ?
C1 C6 C5 120.3(4) . . ?
C1 C6 C7 122.6(4) . . ?
C5 C6 C7 117.1(4) . . ?
N1 C7 C6 126.1(4) . . ?
N1 C8 C9 108.2(3) . . ?
N1 C8 C13 116.3(3) . . ?
C9 C8 C13 109.8(3) . . ?
N2 C9 C10 117.1(3) . . ?
N2 C9 C8 107.2(3) . . ?
C10 C9 C8 111.2(3) . . ?
C9 C10 C11 109.4(3) . . ?
C10 C11 C12 111.5(4) . . ?
C13 C12 C11 112.0(4) . . ?
C12 C13 C8 108.6(4) . . ?
N2 C14 C15 125.3(4) . . ?
C20 C15 C16 118.9(4) . . ?
C20 C15 C14 123.1(4) . . ?
C16 C15 C14 117.4(4) . . ?
C17 C16 C15 121.1(5) . . ?
C16 C17 C18 120.0(4) . . ?
C19 C18 C17 119.8(4) . . ?
O4 C19 C18 124.6(4) . . ?
O4 C19 C20 114.7(4) . . ?
C18 C19 C20 120.6(4) . . ?
O2 C20 C15 123.6(4) . . ?
O2 C20 C19 116.8(4) . . ?
C15 C20 C19 119.5(4) . . ?
O6 C23 C24 117.5(4) . . ?
O6 C23 C28 124.6(4) . . ?
C24 C23 C28 117.9(4) . . ?
O8 C24 C25 124.9(4) . . ?
O8 C24 C23 114.1(4) . . ?
C25 C24 C23 121.0(4) . . ?
C24 C25 C26 120.4(5) . . ?
C27 C26 C25 119.9(4) . . ?
C26 C27 C28 121.5(4) . . ?
C27 C28 C23 119.3(4) . . ?
C27 C28 C29 118.1(4) . . ?
C23 C28 C29 121.9(4) . . ?
N6 C29 C28 126.6(4) . . ?
N6 C30 C35 117.1(3) . . ?
N6 C30 C31 107.4(3) . . ?
C35 C30 C31 110.9(3) . . ?
N7 C31 C30 107.6(3) . . ?
N7 C31 C32 115.6(3) . . ?
C30 C31 C32 109.7(3) . . ?
C33 C32 C31 108.9(4) . . ?
C34 C33 C32 111.6(4) . . ?
C35 C34 C33 112.0(4) . . ?
C34 C35 C30 109.6(4) . . ?
N7 C36 C37 125.5(4) . . ?
C38 C37 C42 120.2(4) . . ?
C38 C37 C36 117.4(4) . . ?
C42 C37 C36 122.3(4) . . ?
C39 C38 C37 119.6(5) . . ?
C38 C39 C40 121.2(4) . . ?
C41 C40 C39 120.2(4) . . ?
O9 C41 C40 125.5(4) . . ?
O9 C41 C42 113.8(4) . . ?
C40 C41 C42 120.7(4) . . ?
O7 C42 C37 124.2(4) . . ?
O7 C42 C41 117.8(4) . . ?
C37 C42 C41 118.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.091
