# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_try
_database_code_depnum_ccdc_archive 'CCDC 2427338'
loop_
_audit_author_name
_audit_author_address
'M. Bera'
;University of Kalyani
India
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C77 H70 Cl2 Mn4 N8 Na O18, 2(Cl O4)'
_chemical_formula_sum            'C77 H70 Cl4 Mn4 N8 Na O26'
_chemical_formula_weight         1907.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Mn Na Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   30.8251(7)
_cell_length_b                   30.8251(7)
_cell_length_c                   16.6061(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13664.9(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    298.69(10)
_cell_measurement_theta_max      61.0340
_cell_measurement_theta_min      3.8930
_shelx_estimated_absorpt_T_max   0.577
_shelx_estimated_absorpt_T_min   0.371
_exptl_absorpt_coefficient_mu    6.180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5850
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44466
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        64.198
_diffrn_reflns_theta_max         64.198
_diffrn_reflns_theta_min         3.913
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.69(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  34.00   0.50    4.46    --    0.00  81.00  65.00  108
  2  ω     -2.00  23.00   0.50    4.46    --    0.00 -81.00 -56.00   50
  3  ω     23.00 105.00   0.50   63.55    --   79.19 -81.00 -56.00  164
  4  ω    -10.00  32.00   0.50    4.46    --    0.00  77.00-180.00   84
  5  ω     76.00 142.00   0.50   63.55    --   79.19  45.00 -90.00  132
  6  ω     19.00  91.00   0.50   63.55    --   79.19 -61.00  60.00  144
  7  ω     97.00 124.00   0.50   63.55    --   79.19 125.00-120.00   54
  8  ω    108.00 135.00   0.50   63.55    --   79.19 125.00 150.00   54
  9  ω     98.00 138.00   0.50   63.55    --   79.19  61.00  90.00   80
 10  ω     78.00 128.00   0.50   63.55    --   79.19  30.00   0.00  100
 11  ω    105.00 142.00   0.50   63.55    --   79.19 125.00-180.00   74
 12  ω    106.00 131.00   0.50   63.55    --   79.19 125.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0261150000
_diffrn_orient_matrix_UB_12      -0.0499629000
_diffrn_orient_matrix_UB_13      0.0463458000
_diffrn_orient_matrix_UB_21      0.0454928000
_diffrn_orient_matrix_UB_22      -0.0069294000
_diffrn_orient_matrix_UB_23      -0.0151605000
_diffrn_orient_matrix_UB_31      0.0240772000
_diffrn_orient_matrix_UB_32      0.0280316000
_diffrn_orient_matrix_UB_33      0.0788925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3314
_reflns_number_total             7209
_reflns_odcompleteness_completeness 98.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     573
_refine_ls_number_reflns         7209
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0909
_refine_ls_restrained_S_all      0.955
_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)+(0.1749P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O10-C42
 1.5 with sigma of 0.02
 C34-C33 = C35-C34 = C35-C36
 1.33 with sigma of 0.02
 C32-C33
 1.45 with sigma of 0.02
 Cl1-C36
 1.7 with sigma of 0.02
 C35-C36
 1.38 with sigma of 0.02
 C34-C34_$1 = C35-C35_$1
 2.5 with sigma of 0.02
 O4-H42B
 1.5 with sigma of 0.02
 C39_$1-C38 = C39-C38 = C35-C36 = C35_$1-C36
 1.35 with sigma of 0.02
 Cl3-O13
 1.45 with sigma of 0.02
 Cl3-O12_$1 = Cl3-O13
 1.5 with sigma of 0.02
 Cl3-O12
 1.45 with sigma of 0.02
 O13-O14
 2.5 with sigma of 0.02
 Na01-O11
 2.6 with sigma of 0.02
 Cl3-O14
 1.5 with sigma of 0.02
 Cl4-O16 = Cl4-O17 = Cl4-O15 = Cl3-O13 = Cl3-O14 = Cl3-O12
 1.45 with sigma of 0.02
 O13-O12
 2.5 with sigma of 0.02
 O13-O12_$1
 2.5 with sigma of 0.02
 O12-O12_$1
 2 with sigma of 0.02
 O11-O12
 2 with sigma of 0.02
 O12_$2-H11_$3 = O12_$3-H11_$2
 1.5 with sigma of 0.02
3. Restrained atomic chiral volume
 C40, C39, C38, C39_$1, C40_$1, C41, C33, C34_$1, C35_$1, C36, C35, C34
 fixed at 0 with sigma of 0.1
4. Restrained planarity
 C34_$1, C35_$1, C35, C34, C33, C36, C38, C39_$1, C40_$1, C41, C40, C39
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uiso(H42A) = Uiso(H42A)
Uiso(H42B) = Uiso(H42B)
Uiso(H42C) = Uiso(H42C)
6. Others
 Fixed Sof: H42A(0.5) H42B(0.5) H42C(0.5) H11(0.5)
7.a Rotating group:
 O11(H11)
7.b Ternary CH refined with riding coordinates:
 C1(H1)
7.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C18(H18A,H18B), C26(H26A,H26B), C3(H3A,H3B), C2(H2A,H2B),
 C12(H12A,H12B)
7.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C23(H23), C21(H21), C22(H22), C31(H31), C16(H16), C28(H28),
 C14(H14), C6(H6), C30(H30), C17(H17), C15(H15), C7(H7), C8(H8), C9(H9),
 C29(H29), C39(H39), C40(H40), C35(H35), C34(H34)
7.e Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn2 Mn 0.43916(4) 0.08358(4) 0.64969(6) 0.071 Uani 1 1 d . . . . .
Mn1 Mn 0.30079(4) -0.00421(6) 0.64672(9) 0.108 Uani 1 1 d . . . . .
O10 O 0.39247(15) -0.0658(2) 0.750000 0.066 Uani 1 2 d DS T P . .
Cl4 Cl 0.32281(16) 0.22771(16) 0.750000 0.135 Uani 1 2 d DS T P . .
Cl3 Cl 0.5362(2) -0.1241(3) 0.750000 0.198 Uani 1 2 d DS T P . .
O3 O 0.4154(2) 0.0835(2) 0.750000 0.078 Uani 1 2 d S T P . .
O1 O 0.36999(16) 0.04554(17) 0.5999(3) 0.083 Uani 1 1 d . . . . .
O9 O 0.51102(17) 0.12377(18) 0.6829(3) 0.089 Uani 1 1 d . . . . .
O6 O 0.44128(17) 0.01641(17) 0.6536(3) 0.089 Uani 1 1 d . . . . .
Cl2 Cl 0.74651(17) 0.2947(2) 0.750000 0.223 Uani 1 2 d S T P . .
O2 O 0.3199(2) 0.0306(2) 0.750000 0.095 Uani 1 2 d S T P . .
O4 O 0.3237(2) -0.0596(2) 0.6528(3) 0.108 Uani 1 1 d D . . . .
O7 O 0.4605(2) -0.0425(2) 0.6675(3) 0.108 Uani 1 1 d . . . . .
N1 N 0.2819(2) -0.0238(2) 0.5187(4) 0.083 Uani 1 1 d . . . . .
N3 N 0.4632(2) 0.09168(19) 0.5278(3) 0.079 Uani 1 1 d . . . . .
N4 N 0.4500(2) 0.1584(2) 0.6090(4) 0.092 Uani 1 1 d . . . . .
C37 C 0.5317(3) 0.1373(3) 0.750000 0.081 Uani 1 2 d S T P . .
C19 C 0.5283(2) 0.0657(2) 0.5413(4) 0.081 Uani 1 1 d . . . . .
C24 C 0.5231(3) 0.0354(3) 0.6111(5) 0.088 Uani 1 1 d . . . . .
C4 C 0.2797(3) -0.0705(3) 0.4903(4) 0.098 Uani 1 1 d . . . . .
H4A H 0.312642 -0.067026 0.496138 0.118 Uiso 1 1 calc R U . . .
H4B H 0.271314 -0.074893 0.433507 0.118 Uiso 1 1 calc R U . . .
C25 C 0.4719(3) 0.0015(3) 0.6468(4) 0.084 Uani 1 1 d . . . . .
C1 C 0.3736(3) 0.0332(3) 0.5186(4) 0.084 Uani 1 1 d . . . . .
H1 H 0.379988 0.005062 0.518003 0.100 Uiso 1 1 calc R U . . .
C27 C 0.4826(3) 0.1784(2) 0.5473(5) 0.097 Uani 1 1 d . . . . .
C18 C 0.4850(2) 0.0607(3) 0.4971(4) 0.082 Uani 1 1 d . . . . .
H18A H 0.458954 0.025757 0.498126 0.098 Uiso 1 1 calc R U . . .
H18B H 0.494728 0.069688 0.441361 0.098 Uiso 1 1 calc R U . . .
C26 C 0.5002(3) 0.1468(2) 0.5111(4) 0.086 Uani 1 1 d . . . . .
H26A H 0.532742 0.155656 0.533159 0.103 Uiso 1 1 calc R U . . .
H26B H 0.503876 0.152503 0.453448 0.103 Uiso 1 1 calc R U . . .
N2 N 0.2612(3) 0.0384(3) 0.6050(6) 0.143 Uani 1 1 d . . . . .
C5 C 0.2414(3) -0.1175(3) 0.5361(4) 0.093 Uani 1 1 d . . . . .
C3 C 0.4157(2) 0.0766(3) 0.4784(4) 0.082 Uani 1 1 d . . . . .
H3A H 0.409236 0.104315 0.475683 0.098 Uiso 1 1 calc R U . . .
H3B H 0.419812 0.067784 0.424012 0.098 Uiso 1 1 calc R U . . .
C20 C 0.5769(3) 0.0962(3) 0.5115(6) 0.107 Uani 1 1 d . . . . .
H20 H 0.581532 0.115920 0.466334 0.128 Uiso 1 1 calc R U . . .
C23 C 0.5639(3) 0.0360(4) 0.6448(5) 0.102 Uani 1 1 d . . . . .
H23 H 0.560615 0.014739 0.687017 0.123 Uiso 1 1 calc R U . . .
C2 C 0.3245(3) 0.0176(3) 0.4751(4) 0.087 Uani 1 1 d . . . . .
H2A H 0.319239 0.046065 0.471464 0.105 Uiso 1 1 calc R U . . .
H2B H 0.326158 0.006908 0.420863 0.105 Uiso 1 1 calc R U . . .
O8 O 0.2308(2) -0.0499(4) 0.6832(6) 0.221 Uani 1 1 d . . . . .
C21 C 0.6170(3) 0.0976(4) 0.5467(6) 0.121 Uani 1 1 d . . . . .
H21 H 0.648768 0.117543 0.524914 0.145 Uiso 1 1 calc R U . . .
C13 C 0.2341(3) 0.0205(3) 0.5344(5) 0.107 Uani 1 1 d . . . . .
C12 C 0.2348(3) -0.0237(3) 0.4980(5) 0.105 Uani 1 1 d . . . . .
H12A H 0.206261 -0.054319 0.517466 0.126 Uiso 1 1 calc R U . . .
H12B H 0.231993 -0.022739 0.439932 0.126 Uiso 1 1 calc R U . . .
C22 C 0.6112(3) 0.0706(5) 0.6124(7) 0.139 Uani 1 1 d . . . . .
H22 H 0.639761 0.074595 0.638331 0.167 Uiso 1 1 calc R U . . .
C10 C 0.2538(4) -0.1344(3) 0.6060(5) 0.121 Uani 1 1 d . . . . .
C38 C 0.5870(5) 0.1750(4) 0.750000 0.118 Uani 1 2 d DS T P . .
O5 O 0.3296(4) -0.1252(4) 0.6622(5) 0.184 Uani 1 1 d . . . . .
C31 C 0.4298(4) 0.1848(4) 0.6411(6) 0.124 Uani 1 1 d . . . . .
H31 H 0.406042 0.171106 0.681960 0.149 Uiso 1 1 calc R U . . .
C16 C 0.2336(4) 0.0984(4) 0.6108(9) 0.162 Uani 1 1 d . . . . .
H16 H 0.236530 0.127285 0.633604 0.194 Uiso 1 1 calc R U . . .
C11 C 0.3051(4) -0.1042(4) 0.6400(5) 0.129 Uani 1 1 d . . . . .
C28 C 0.4959(4) 0.2243(3) 0.5161(8) 0.141 Uani 1 1 d . . . . .
H28 H 0.516374 0.236065 0.470954 0.169 Uiso 1 1 calc R U . . .
C14 C 0.2039(4) 0.0373(4) 0.5056(8) 0.158 Uani 1 1 d . . . . .
H14 H 0.184898 0.023921 0.459235 0.190 Uiso 1 1 calc R U . . .
C6 C 0.1944(4) -0.1459(3) 0.5045(6) 0.126 Uani 1 1 d . . . . .
H6 H 0.186438 -0.135053 0.457476 0.152 Uiso 1 1 calc R U . . .
C30 C 0.4454(6) 0.2333(5) 0.6116(11) 0.199 Uani 1 1 d . . . . .
H30 H 0.432692 0.252406 0.633572 0.239 Uiso 1 1 calc R U . . .
C17 C 0.2612(4) 0.0774(5) 0.6395(9) 0.185 Uani 1 1 d . . . . .
H17 H 0.280701 0.091271 0.685301 0.223 Uiso 1 1 calc R U . . .
C15 C 0.2027(5) 0.0755(5) 0.5489(11) 0.204 Uani 1 1 d . . . . .
H15 H 0.179696 0.085317 0.534344 0.244 Uiso 1 1 calc R U . . .
C7 C 0.1592(4) -0.1889(4) 0.5386(7) 0.161 Uani 1 1 d . . . . .
H7 H 0.127311 -0.207337 0.516513 0.193 Uiso 1 1 calc R U . . .
Na01 Na 0.3715(10) -0.1542(7) 0.750000 0.793 Uani 1 2 d DS T P . .
C8 C 0.1730(6) -0.2050(4) 0.6106(7) 0.191 Uani 1 1 d . . . . .
H8 H 0.148997 -0.232845 0.638508 0.229 Uiso 1 1 calc R U . . .
C9 C 0.2226(5) -0.1790(4) 0.6391(6) 0.159 Uani 1 1 d . . . . .
H9 H 0.233440 -0.192256 0.679482 0.190 Uiso 1 1 calc R U . . .
C29 C 0.4793(6) 0.2518(5) 0.5508(10) 0.189 Uani 1 1 d . . . . .
H29 H 0.491001 0.284436 0.533174 0.227 Uiso 1 1 calc R U . . .
O16 O 0.3307(7) 0.1834(7) 0.750000 0.262 Uani 1 2 d DS T P . .
C41 C 0.6831(6) 0.2404(7) 0.750000 0.177 Uani 1 2 d S T P . .
C39 C 0.6103(4) 0.1930(5) 0.8194(7) 0.196 Uani 1 1 d D . . . .
H39 H 0.592118 0.185340 0.867074 0.235 Uiso 1 1 calc R U . . .
C40 C 0.6636(5) 0.2245(6) 0.8205(10) 0.257 Uani 1 1 d . . . . .
H40 H 0.682539 0.232712 0.867479 0.309 Uiso 1 1 calc R U . . .
C32 C 0.2098(4) -0.0647(4) 0.750000 0.122 Uani 1 2 d DS T P . .
C33 C 0.1542(5) -0.0884(5) 0.750000 0.209 Uani 1 2 d DS T P . .
O15 O 0.2958(5) 0.2198(6) 0.6807(5) 0.261 Uani 1 1 d D . . . .
O17 O 0.3698(5) 0.2700(5) 0.750000 0.248 Uani 1 2 d DS T P . .
C42 C 0.3718(8) -0.0322(8) 0.750000 0.637 Uani 1 2 d DS T P . .
H42A H 0.378070 -0.015618 0.801163 0.955 Uiso 0.5 1 calc R U P A -1
H42B H 0.336320 -0.051253 0.740690 0.955 Uiso 0.5 1 calc DR U P A -1
H42C H 0.387356 -0.007692 0.708147 0.955 Uiso 0.5 1 calc R U P A -1
Cl1 Cl -0.01278(19) -0.1666(4) 0.750000 0.330 Uani 1 2 d DS T P . .
C35 C 0.0771(6) -0.1314(7) 0.6768(5) 0.990 Uani 1 1 d D . . . .
H35 H 0.059554 -0.144710 0.629187 1.188 Uiso 1 1 calc R U . . .
C36 C 0.0527(5) -0.1422(6) 0.750000 0.280 Uani 1 2 d DS T P . .
C34 C 0.1288(6) -0.1000(6) 0.6763(6) 0.864 Uani 1 1 d D . . . .
H34 H 0.146050 -0.087028 0.628330 1.036 Uiso 1 1 calc R U . . .
O11 O 0.4678(6) -0.0949(6) 0.750000 0.216 Uani 1 2 d DS T P . .
H11 H 0.478548 -0.088603 0.701530 0.324 Uiso 0.5 1 d R U P . .
O13 O 0.5216(6) -0.1787(5) 0.750000 1.397 Uani 1 2 d DS T P . .
O12 O 0.5092(6) -0.1135(7) 0.8105(5) 0.516 Uani 1 1 d D . . . .
O14 O 0.5927(5) -0.0929(7) 0.750000 0.926 Uani 1 2 d DS T P . .


_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
Mn2 O3 1.819(3) . ?
Mn2 O1 2.026(5) . ?
Mn2 O9 2.000(5) . ?
Mn2 O6 2.105(5) . ?
Mn2 N3 2.127(5) . ?
Mn2 N4 2.263(6) . ?
Mn1 O1 2.058(5) . ?
Mn1 O2 1.952(3) . ?
Mn1 O4 2.152(7) . ?
Mn1 N1 2.208(6) . ?
Mn1 N2 2.302(9) . ?
Mn1 O8 1.991(8) . ?
O10 Na01 2.468(19) . ?
O10 C42 1.46(2) . ?
Cl4 O16 1.501(13) . ?
Cl4 O15 1.368(8) . ?
Cl4 O15 1.368(8) 10_557 ?
Cl4 O17 1.382(11) . ?
Cl3 O13 1.508(10) . ?
Cl3 O12 1.443(8) 10_557 ?
Cl3 O12 1.443(8) . ?
Cl3 O14 1.510(13) . ?
O1 C1 1.422(7) . ?
O9 C37 1.247(6) . ?
O6 C25 1.244(8) . ?
Cl2 C41 1.831(18) . ?
O4 C11 1.214(11) . ?
O7 C25 1.268(9) . ?
N1 C4 1.482(9) . ?
N1 C2 1.483(9) . ?
N1 C12 1.494(9) . ?
N3 C18 1.504(8) . ?
N3 C26 1.526(8) . ?
N3 C3 1.535(8) . ?
N4 C27 1.348(9) . ?
N4 C31 1.356(9) . ?
C37 C38 1.507(15) . ?
C19 C24 1.447(10) . ?
C19 C18 1.461(9) . ?
C19 C20 1.401(10) . ?
C24 C25 1.513(10) . ?
C24 C23 1.366(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.536(10) . ?
C1 H1 0.9800 . ?
C1 C3 1.478(9) . ?
C1 C2 1.523(10) . ?
C27 C26 1.461(9) . ?
C27 C28 1.361(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N2 C13 1.384(10) . ?
N2 C17 1.333(11) . ?
C5 C10 1.400(11) . ?
C5 C6 1.368(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C21 1.349(12) . ?
C23 H23 0.9300 . ?
C23 C22 1.415(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O8 C32 1.250(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.331(15) . ?
C13 C12 1.499(11) . ?
C13 C14 1.358(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C22 H22 0.9300 . ?
C10 C11 1.490(13) . ?
C10 C9 1.340(12) . ?
C38 C39 1.324(10) . ?
C38 C39 1.324(10) 10_557 ?
O5 C11 1.267(13) . ?
O5 Na01 2.40(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.411(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(16) . ?
C16 C15 1.338(17) . ?
C28 H28 0.9300 . ?
C28 C29 1.322(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.397(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.348(12) . ?
C30 H30 0.9300 . ?
C30 C29 1.355(19) . ?
C17 H17 0.9300 . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.439(16) . ?
Na01 O11 2.59(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.407(17) . ?
C9 H9 0.9300 . ?
C29 H29 0.9300 . ?
C41 C40 1.295(14) . ?
C41 C40 1.295(14) 10_557 ?
C39 H39 0.9300 . ?
C39 C40 1.431(17) . ?
C40 H40 0.9300 . ?
C32 C33 1.491(14) . ?
C33 C34 1.399(11) . ?
C33 C34 1.399(11) 10_557 ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
Cl1 C36 1.767(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(8) . ?
C35 C34 1.390(16) . ?
C34 H34 0.9300 . ?
O11 H11 0.8552 . ?
O11 H11 0.8552 10_557 ?

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
O3 Mn2 O1 93.8(2) . . ?
O3 Mn2 O9 93.9(2) . . ?
O3 Mn2 O6 100.4(2) . . ?
O3 Mn2 N3 171.1(2) . . ?
O3 Mn2 N4 97.4(3) . . ?
O1 Mn2 O6 89.12(19) . . ?
O1 Mn2 N3 83.34(19) . . ?
O1 Mn2 N4 92.5(2) . . ?
O9 Mn2 O1 171.9(2) . . ?
O9 Mn2 O6 91.8(2) . . ?
O9 Mn2 N3 88.7(2) . . ?
O9 Mn2 N4 84.1(2) . . ?
O6 Mn2 N3 87.95(19) . . ?
O6 Mn2 N4 161.9(2) . . ?
N3 Mn2 N4 74.4(2) . . ?
O1 Mn1 O4 88.9(2) . . ?
O1 Mn1 N1 82.70(19) . . ?
O1 Mn1 N2 96.3(3) . . ?
O2 Mn1 O1 90.4(2) . . ?
O2 Mn1 O4 105.5(2) . . ?
O2 Mn1 N1 164.4(3) . . ?
O2 Mn1 N2 93.0(3) . . ?
O2 Mn1 O8 92.5(3) . . ?
O4 Mn1 N1 88.5(2) . . ?
O4 Mn1 N2 160.9(2) . . ?
N1 Mn1 N2 74.0(2) . . ?
O8 Mn1 O1 174.0(4) . . ?
O8 Mn1 O4 95.4(4) . . ?
O8 Mn1 N1 93.2(3) . . ?
O8 Mn1 N2 78.4(5) . . ?
C42 O10 Na01 144.7(11) . . ?
O15 Cl4 O16 101.4(8) . . ?
O15 Cl4 O16 101.4(8) 10_557 . ?
O15 Cl4 O15 114.5(11) 10_557 . ?
O15 Cl4 O17 115.2(6) . . ?
O15 Cl4 O17 115.2(6) 10_557 . ?
O17 Cl4 O16 106.7(11) . . ?
O13 Cl3 O14 108.4(8) . . ?
O12 Cl3 O13 111.6(8) . . ?
O12 Cl3 O13 111.6(8) 10_557 . ?
O12 Cl3 O12 88.3(10) 10_557 . ?
O12 Cl3 O14 117.9(9) 10_557 . ?
O12 Cl3 O14 117.9(9) . . ?
Mn2 O3 Mn2 132.6(4) . 10_557 ?
Mn2 O1 Mn1 132.5(2) . . ?
C1 O1 Mn2 110.0(4) . . ?
C1 O1 Mn1 110.5(4) . . ?
C37 O9 Mn2 132.6(5) . . ?
C25 O6 Mn2 139.7(5) . . ?
Mn1 O2 Mn1 123.0(4) . 10_557 ?
C11 O4 Mn1 137.3(7) . . ?
C4 N1 Mn1 116.7(5) . . ?
C4 N1 C2 105.8(5) . . ?
C4 N1 C12 110.9(6) . . ?
C2 N1 Mn1 103.6(4) . . ?
C2 N1 C12 109.1(6) . . ?
C12 N1 Mn1 110.1(4) . . ?
C18 N3 Mn2 119.2(4) . . ?
C18 N3 C26 108.9(5) . . ?
C18 N3 C3 106.8(5) . . ?
C26 N3 Mn2 109.0(4) . . ?
C26 N3 C3 107.9(5) . . ?
C3 N3 Mn2 104.4(4) . . ?
C27 N4 Mn2 113.0(5) . . ?
C27 N4 C31 119.0(8) . . ?
C31 N4 Mn2 128.0(6) . . ?
O9 C37 O9 126.5(9) . 10_557 ?
O9 C37 C38 116.8(4) 10_557 . ?
O9 C37 C38 116.8(4) . . ?
C24 C19 C18 122.3(6) . . ?
C20 C19 C24 116.8(7) . . ?
C20 C19 C18 120.4(7) . . ?
C19 C24 C25 120.0(7) . . ?
C23 C24 C19 121.1(7) . . ?
C23 C24 C25 118.9(7) . . ?
N1 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
N1 C4 C5 113.4(6) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
O6 C25 O7 121.1(7) . . ?
O6 C25 C24 120.2(7) . . ?
O7 C25 C24 118.7(7) . . ?
O1 C1 H1 108.9 . . ?
O1 C1 C3 109.7(5) . . ?
O1 C1 C2 109.6(5) . . ?
C3 C1 H1 108.9 . . ?
C3 C1 C2 110.9(6) . . ?
C2 C1 H1 108.9 . . ?
N4 C27 C26 116.6(6) . . ?
N4 C27 C28 122.2(8) . . ?
C28 C27 C26 121.1(8) . . ?
N3 C18 H18A 108.3 . . ?
N3 C18 H18B 108.3 . . ?
C19 C18 N3 115.8(6) . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
N3 C26 H26A 109.6 . . ?
N3 C26 H26B 109.6 . . ?
C27 C26 N3 110.4(5) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C13 N2 Mn1 114.4(5) . . ?
C17 N2 Mn1 128.7(7) . . ?
C17 N2 C13 116.9(9) . . ?
C10 C5 C4 122.5(7) . . ?
C6 C5 C4 118.9(7) . . ?
C6 C5 C10 118.5(8) . . ?
N3 C3 H3A 110.2 . . ?
N3 C3 H3B 110.2 . . ?
C1 C3 N3 107.8(6) . . ?
C1 C3 H3A 110.2 . . ?
C1 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(9) . . ?
C21 C20 H20 119.2 . . ?
C24 C23 H23 121.6 . . ?
C24 C23 C22 116.7(9) . . ?
C22 C23 H23 121.6 . . ?
N1 C2 C1 110.6(6) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C32 O8 Mn1 135.1(7) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(9) . . ?
C22 C21 H21 119.9 . . ?
N2 C13 C12 115.0(7) . . ?
C14 C13 N2 122.5(9) . . ?
C14 C13 C12 121.9(9) . . ?
N1 C12 C13 111.5(6) . . ?
N1 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C23 C22 H22 118.4 . . ?
C21 C22 C23 123.3(9) . . ?
C21 C22 H22 118.4 . . ?
C5 C10 C11 119.0(8) . . ?
C9 C10 C5 122.3(9) . . ?
C9 C10 C11 118.5(9) . . ?
C39 C38 C37 119.4(7) . . ?
C39 C38 C37 119.4(7) 10_557 . ?
C39 C38 C39 120.9(14) . 10_557 ?
C11 O5 Na01 159.2(9) . . ?
N4 C31 H31 120.6 . . ?
N4 C31 C30 118.9(11) . . ?
C30 C31 H31 120.6 . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C15 C16 C17 117.5(11) . . ?
O4 C11 C10 121.6(11) . . ?
O4 C11 O5 117.6(10) . . ?
O5 C11 C10 120.6(10) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(12) . . ?
C29 C28 H28 120.4 . . ?
C13 C14 H14 121.5 . . ?
C13 C14 C15 117.0(12) . . ?
C15 C14 H14 121.5 . . ?
C5 C6 H6 118.5 . . ?
C7 C6 C5 122.9(10) . . ?
C7 C6 H6 118.5 . . ?
C31 C30 H30 120.4 . . ?
C29 C30 C31 119.2(10) . . ?
C29 C30 H30 120.4 . . ?
N2 C17 C16 123.4(11) . . ?
N2 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C16 C15 C14 121.8(13) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C6 C7 H7 121.4 . . ?
C6 C7 C8 117.1(11) . . ?
C8 C7 H7 121.4 . . ?
O10 Na01 O11 69.3(6) . . ?
O5 Na01 O10 58.7(5) 10_557 . ?
O5 Na01 O10 58.7(5) . . ?
O5 Na01 O5 74.9(8) 10_557 . ?
O5 Na01 O11 112.2(7) 10_557 . ?
O5 Na01 O11 112.1(7) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(10) . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 117.6(11) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C28 C29 C30 121.2(11) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C40 C41 Cl2 115.3(10) 10_557 . ?
C40 C41 Cl2 115.3(10) . . ?
C40 C41 C40 129(2) 10_557 . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(13) . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 113.7(15) . . ?
C41 C40 H40 123.2 . . ?
C39 C40 H40 123.2 . . ?
O8 C32 O8 125.1(11) 10_557 . ?
O8 C32 C33 116.0(7) . . ?
O8 C32 C33 116.0(7) 10_557 . ?
C34 C33 C32 119.0(7) . . ?
C34 C33 C32 119.0(7) 10_557 . ?
C34 C33 C34 122.0(14) . 10_557 ?
O10 C42 H42A 109.5 . . ?
O10 C42 H42B 109.5 . . ?
O10 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C35 H35 121.0 . . ?
C36 C35 C34 118.0(11) . . ?
C34 C35 H35 121.0 . . ?
C35 C36 Cl1 118.2(8) . . ?
C35 C36 Cl1 118.2(8) 10_557 . ?
C35 C36 C35 123.5(15) 10_557 . ?
C33 C34 H34 120.9 . . ?
C35 C34 C33 118.2(10) . . ?
C35 C34 H34 120.9 . . ?
Na01 O11 H11 109.731(18) . 10_557 ?
Na01 O11 H11 109.7 . . ?
H11 O11 H11 140.5 . 10_557 ?

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
Mn2 O1 C1 C3 -42.9(6) . . . . ?
Mn2 O1 C1 C2 -164.8(4) . . . . ?
Mn2 O9 C37 O9 7.9(15) . . . 10_557 ?
Mn2 O9 C37 C38 -169.9(6) . . . . ?
Mn2 O6 C25 O7 167.1(5) . . . . ?
Mn2 O6 C25 C24 -14.8(10) . . . . ?
Mn2 N3 C18 C19 -56.6(7) . . . . ?
Mn2 N3 C26 C27 -42.7(7) . . . . ?
Mn2 N3 C3 C1 -39.8(6) . . . . ?
Mn2 N4 C27 C26 7.3(9) . . . . ?
Mn2 N4 C27 C28 -177.3(8) . . . . ?
Mn2 N4 C31 C30 173.6(8) . . . . ?
Mn1 O1 C1 C3 162.5(5) . . . . ?
Mn1 O1 C1 C2 40.6(6) . . . . ?
Mn1 O4 C11 C10 4.9(14) . . . . ?
Mn1 O4 C11 O5 -170.0(6) . . . . ?
Mn1 N1 C4 C5 58.8(8) . . . . ?
Mn1 N1 C2 C1 38.7(6) . . . . ?
Mn1 N1 C12 C13 42.8(8) . . . . ?
Mn1 N2 C13 C12 0.6(10) . . . . ?
Mn1 N2 C13 C14 172.5(8) . . . . ?
Mn1 N2 C17 C16 -176.5(10) . . . . ?
Mn1 O8 C32 O8 5(3) . . . 10_557 ?
Mn1 O8 C32 C33 164.2(10) . . . . ?
O1 Mn2 O3 Mn2 150.0(5) . . . 10_557 ?
O1 C1 C3 N3 56.1(7) . . . . ?
O1 C1 C2 N1 -55.1(8) . . . . ?
O9 Mn2 O3 Mn2 -32.4(5) . . . 10_557 ?
O9 C37 C38 C39 -2.2(14) 10_557 . . . ?
O9 C37 C38 C39 -175.8(10) 10_557 . . 10_557 ?
O9 C37 C38 C39 175.8(10) . . . . ?
O9 C37 C38 C39 2.2(14) . . . 10_557 ?
O6 Mn2 O3 Mn2 60.2(5) . . . 10_557 ?
Cl2 C41 C40 C39 162.0(12) . . . . ?
N1 C4 C5 C10 -89.6(10) . . . . ?
N1 C4 C5 C6 95.1(9) . . . . ?
N4 Mn2 O3 Mn2 -116.9(5) . . . 10_557 ?
N4 C27 C26 N3 22.5(10) . . . . ?
N4 C27 C28 C29 5.0(17) . . . . ?
N4 C31 C30 C29 1.5(19) . . . . ?
C37 C38 C39 C40 173.0(11) . . . . ?
C19 C24 C25 O6 -41.7(9) . . . . ?
C19 C24 C25 O7 136.4(7) . . . . ?
C19 C24 C23 C22 5.1(11) . . . . ?
C19 C20 C21 C22 -1.6(14) . . . . ?
C24 C19 C18 N3 87.4(8) . . . . ?
C24 C19 C20 C21 -0.7(11) . . . . ?
C24 C23 C22 C21 -7.6(13) . . . . ?
C4 N1 C2 C1 -84.6(7) . . . . ?
C4 N1 C12 C13 173.5(6) . . . . ?
C4 C5 C10 C11 3.5(13) . . . . ?
C4 C5 C10 C9 -170.1(10) . . . . ?
C4 C5 C6 C7 176.9(9) . . . . ?
C25 C24 C23 C22 -176.2(7) . . . . ?
C27 N4 C31 C30 -3.1(13) . . . . ?
C27 C28 C29 C30 -7(2) . . . . ?
C18 N3 C26 C27 -174.3(6) . . . . ?
C18 N3 C3 C1 87.4(6) . . . . ?
C18 C19 C24 C25 -7.6(10) . . . . ?
C18 C19 C24 C23 171.1(7) . . . . ?
C18 C19 C20 C21 -173.3(7) . . . . ?
C26 N3 C18 C19 69.3(7) . . . . ?
C26 N3 C3 C1 -155.7(5) . . . . ?
C26 C27 C28 C29 -179.8(11) . . . . ?
N2 C13 C12 N1 -28.4(10) . . . . ?
N2 C13 C14 C15 2.6(17) . . . . ?
C5 C10 C11 O4 51.1(13) . . . . ?
C5 C10 C11 O5 -134.2(10) . . . . ?
C5 C10 C9 C8 -11.6(18) . . . . ?
C5 C6 C7 C8 -1.0(18) . . . . ?
C3 N3 C18 C19 -174.4(5) . . . . ?
C3 N3 C26 C27 70.2(7) . . . . ?
C3 C1 C2 N1 -176.3(5) . . . . ?
C20 C19 C24 C25 -180.0(6) . . . . ?
C20 C19 C24 C23 -1.3(10) . . . . ?
C20 C19 C18 N3 -100.4(8) . . . . ?
C20 C21 C22 C23 5.9(15) . . . . ?
C23 C24 C25 O6 139.6(7) . . . . ?
C23 C24 C25 O7 -42.3(9) . . . . ?
C2 N1 C4 C5 173.4(6) . . . . ?
C2 N1 C12 C13 -70.2(8) . . . . ?
C2 C1 C3 N3 177.2(5) . . . . ?
O8 C32 C33 C34 171.9(12) 10_557 . . . ?
O8 C32 C33 C34 10.4(16) . . . . ?
O8 C32 C33 C34 -10.4(16) 10_557 . . 10_557 ?
O8 C32 C33 C34 -171.9(12) . . . 10_557 ?
C13 N2 C17 C16 3.7(19) . . . . ?
C13 C14 C15 C16 7(2) . . . . ?
C12 N1 C4 C5 -68.4(8) . . . . ?
C12 N1 C2 C1 155.9(6) . . . . ?
C12 C13 C14 C15 173.9(11) . . . . ?
C10 C5 C6 C7 1.4(15) . . . . ?
C38 C39 C40 C41 13.2(17) . . . . ?
C31 N4 C27 C26 -175.5(7) . . . . ?
C31 N4 C27 C28 -0.1(12) . . . . ?
C31 C30 C29 C28 3(2) . . . . ?
C11 C10 C9 C8 174.8(12) . . . . ?
C28 C27 C26 N3 -153.0(8) . . . . ?
C14 C13 C12 N1 159.7(9) . . . . ?
C6 C5 C10 C11 178.8(9) . . . . ?
C6 C5 C10 C9 5.3(15) . . . . ?
C6 C7 C8 C9 -6(2) . . . . ?
C17 N2 C13 C12 -179.6(10) . . . . ?
C17 N2 C13 C14 -7.7(15) . . . . ?
C17 C16 C15 C14 -11(2) . . . . ?
C15 C16 C17 N2 5(2) . . . . ?
C7 C8 C9 C10 12(2) . . . . ?
Na01 O5 C11 O4 61(3) . . . . ?
Na01 O5 C11 C10 -114(3) . . . . ?
C9 C10 C11 O4 -135.1(11) . . . . ?
C9 C10 C11 O5 39.7(15) . . . . ?
C39 C38 C39 C40 -13(2) 10_557 . . . ?
C40 C41 C40 C39 -16(2) 10_557 . . . ?
C32 C33 C34 C35 166.4(8) . . . . ?
C36 C35 C34 C33 11.3(9) . . . . ?
C34 C33 C34 C35 -11.3(15) 10_557 . . . ?
C34 C35 C36 Cl1 162.5(8) . . . . ?
C34 C35 C36 C35 -12.4(16) . . . 10_557 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.961 1057.7 41.1 ?
2 -0.038 0.276 0.250 71.2 3.9 ?
3 0.038 0.724 0.750 71.2 1.8 ?
4 0.139 0.472 0.250 7.3 0.0 ?
5 0.333 0.667 -0.927 639.9 136.8
;



6 CH3OH
H2O
;
6 0.276 0.314 0.750 71.2 3.2 ?
7 0.314 0.038 0.250 71.2 2.4 ?
8 0.333 0.861 0.250 7.3 0.0 ?
9 0.472 0.333 0.750 7.3 0.0 ?
10 0.528 0.667 0.250 7.3 0.0 ?
11 0.667 0.333 -0.780 639.9 132.4
;



6 CH3OH
H2O
;
12 0.724 0.686 0.250 71.2 2.5 ?
13 0.686 -0.038 0.750 71.2 3.4 ?
14 0.667 0.139 0.750 7.3 0.0 ?
15 0.861 0.528 0.750 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_ins_header                      
;
TITL try in P6(3)/m 
REM P6(3)/m (#176 in standard setting)
CELL 1.54184  30.825124  30.825124  16.606142  90.0000  90.0000 120.0000
ZERR  127.00   0.000727   0.000727   0.000392   0.0000   0.0000   0.0000
LATT  1
SYMM -y, x-y, z 
SYMM -x+y,-x, z 
SYMM -x,-y, z+1/2 
SYMM  y,-x+y, z+1/2 
SYMM  x-y, x, z+1/2 
SFAC C H N O Na Cl Mn
UNIT 127.00 127.00 127.00 127.00 127.00 127.00 127.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.328
_oxdiff_exptl_absorpt_empirical_full_min 0.770

# start Validation Reply Form
_vrf_PLAT029_try                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.913 Why?  
RESPONSE: This alert is generated due to poorly diffracting crystals which 
were grown after several attempts. However, the model is fully accurate 
despite this lower theta value.
;
_vrf_PLAT213_try                 
;
PROBLEM: Atom O10             has ADP max/min Ratio .....       13.9 prolat
RESPONSE: These type of alerts are generated because there is a big structure and 
large amount of disorder in the structure. Short contacts between disordered 
fragments are to be expected.
;
_vrf_PLAT241_try                 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       Na01 Check 
RESPONSE: These type of alerts are generated because there is a big structure and 
large amount of disorder in the structure. Short contacts between disordered 
fragments are to be expected.
;
_vrf_PLAT242_try                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         O5 Check 
RESPONSE: These type of alerts are generated because there is a big structure and 
large amount of disorder in the structure. Short contacts between disordered 
fragments are to be expected.
;
_vrf_PLAT411_try                 
;
PROBLEM: Short Inter H...H Contact  H14      ..H35      .       1.75 Ang.  
RESPONSE: These type of alerts are generated because there is a big structure and 
large amount of disorder in the structure. Short contacts between disordered 
fragments are to be expected.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jnb_rt_mb_mn_no2_i
_database_code_depnum_ccdc_archive 'CCDC 2427340'
loop_
_audit_author_name
_audit_author_address
'M. Bera'
;University of Kalyani
India
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-14
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.048(C77 H69 Cl Mn4 N10 Na O25), 0.048(Cl O4), [+ solvents]'
_chemical_formula_sum            'C77 H69 Cl2 Mn4 N10 Na O29'
_chemical_formula_weight         1912.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mn Cl O C H N Na'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   30.6322(6)
_cell_length_b                   30.6322(6)
_cell_length_c                   16.7090(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13578.0(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    14970
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      65.4700
_cell_measurement_theta_min      4.2000
_shelx_estimated_absorpt_T_max   0.379
_shelx_estimated_absorpt_T_min   0.318
_exptl_absorpt_coefficient_mu    5.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5868
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1288
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.890
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34943
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        66.050
_diffrn_reflns_theta_max         66.050
_diffrn_reflns_theta_min         3.332
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9914
_diffrn_measured_fraction_theta_max 0.9705
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 120.00   0.50   66.59    --   82.73 134.00 -49.00   52
  2  ω     94.00 136.00   0.50   66.59    --   82.73 135.00 130.00   84
  3  ω     60.00 119.00   0.50   66.59    --   82.73-134.00-115.00  118
  4  ω     73.00 119.00   0.50   66.59    --   82.73-135.00  64.00   92
  5  ω    -23.00   9.00   0.50    9.91    --    0.00  77.00-180.00   64
  6  ω    -15.00  40.00   0.50    9.91    --    0.00  77.00  60.00  110
  7  ω     97.00 146.00   0.50   66.59    --   82.73 125.00 -60.00   98
  8  ω     97.00 143.00   0.50   66.59    --   82.73 125.00-120.00   92
  9  ω     78.00 142.00   0.50   66.59    --   82.73  45.00 -90.00  128
 10  ω     22.00  89.00   0.50   66.59    --   82.73 -15.00 120.00  134
 11  ω    107.00 146.00   0.50   66.59    --   82.73 125.00 150.00   78
 12  ω    100.00 129.00   0.50   66.59    --   82.73 125.00   0.00   58
 13  ω    108.00 134.00   0.50   66.59    --   82.73 125.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0477258000
_diffrn_orient_matrix_UB_12      0.0066718000
_diffrn_orient_matrix_UB_13      0.0420427000
_diffrn_orient_matrix_UB_21      -0.0237197000
_diffrn_orient_matrix_UB_22      -0.0576606000
_diffrn_orient_matrix_UB_23      0.0049385000
_diffrn_orient_matrix_UB_31      0.0230409000
_diffrn_orient_matrix_UB_32      -0.0001126000
_diffrn_orient_matrix_UB_33      -0.0818752000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4176
_reflns_number_total             7299
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00006(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     585
_refine_ls_number_reflns         7299
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0991
_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     
'w=1/[σ²(Fo²)+(0.1901P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2539
_refine_ls_wR_factor_ref         0.2991
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O14-O12
 2 with sigma of 0.02
 O4-H42A = O6-H42C
 1.5 with sigma of 0.02
 C39-C39_$1
 2.25 with sigma of 0.02
 C36-C35
 1.38 with sigma of 0.02
 C35_$2-C35_$3 = C34_$2-C34_$3
 2.2 with sigma of 0.02
 O9_$3-N5_$2 = O9_$2-N5_$2
 1.2 with sigma of 0.02
 C40_$2-C40_$3
 2.2 with sigma of 0.02
 O18-C42
 1.45 with sigma of 0.02
 Na1-O18
 2.35 with sigma of 0.02
 Na1-O12
 2.4 with sigma of 0.02
 Cl1-Na1
 3.2 with sigma of 0.02
 C36-C35 = C35-C34
 1.38 with sigma of 0.02
 N5-C36
 1.45 with sigma of 0.02
 C39-C38 = C40-C39 = C41-C40
 1.38 with sigma of 0.02
3. Restrained atomic chiral volume
 C32, C33, C34, C35, C36
 fixed at 0 with sigma of 0.1
 C39, C38, C39_$1, C40_$1, C41, C40
 fixed at 0 with sigma of 0.1
4. Restrained planarity
 C33_$2, C34_$3, C35_$3, C34_$2, C35_$2, C36_$2
 with sigma of 0.1
 C36, C35, C34, C33, C32
 with sigma of 0.1
 C40, C39, C38, C39_$1, C40_$1, C41
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uiso(H42B) = Uiso(H42B)
Uiso(H42A) = Uiso(H42A)
Uiso(H42C) = Uiso(H42C)
6. Others
 Fixed Sof: H42A(0.5) H42B(0.5) H42C(0.5)
7.a Ternary CH refined with riding coordinates:
 C1(H1)
7.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C26(H26A,H26B), C3(H3A,H3B), C4(H4A,H4B), C2(H2A,H2B),
 C12(H12A,H12B)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C7(H7), C20(H20), C28(H28), C17(H17), C8(H8), C29(H29),
 C30(H30), C14(H14), C16(H16), C31(H31), C21(H21), C23(H23), C15(H15), C22(H22),
  C39(H39), C40(H40), C34(H34), C35(H35)
7.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.64256(4) 0.08087(4) 0.35011(7) 0.054 Uani 1 1 d . . . . .
Mn2 Mn 0.69287(5) -0.00771(5) 0.35357(7) 0.069 Uani 1 1 d . . . . .
O18 O 0.53759(13) -0.07040(12) 0.250000 0.007 Uani 1 2 d DS T P . .
Cl2 Cl 0.90581(14) 0.22964(14) 0.250000 0.091 Uani 1 2 d S T P . .
Cl1 Cl 0.3415(3) -0.1167(4) 0.250000 0.218 Uani 1 2 d DS T P . .
O2 O 0.6647(2) 0.0787(2) 0.250000 0.061 Uani 1 2 d S T P . .
O8 O 0.61124(19) 0.12150(17) 0.3155(4) 0.085 Uani 1 1 d . . . . .
O4 O 0.57160(19) 0.01271(17) 0.3461(3) 0.067 Uani 1 1 d D . . . .
O3 O 0.7074(2) 0.0250(2) 0.250000 0.070 Uani 1 2 d S T P . .
O6 O 0.6141(2) -0.06360(19) 0.3465(3) 0.073 Uani 1 1 d D . . . .
N3 N 0.69259(19) -0.0272(2) 0.4810(3) 0.056 Uani 1 1 d . . . . .
O5 O 0.4916(2) -0.0423(2) 0.3344(4) 0.104 Uani 1 1 d . . . . .
N1 N 0.6280(2) 0.0910(2) 0.4716(4) 0.065 Uani 1 1 d . . . . .
N2 N 0.7081(2) 0.1555(2) 0.3888(4) 0.076 Uani 1 1 d . . . . .
C1 C 0.6563(2) 0.0290(2) 0.4810(4) 0.056 Uani 1 1 d . . . . .
H1 H 0.621508 0.001019 0.482830 0.067 Uiso 1 1 calc R U . . .
C10 C 0.5115(3) 0.0359(3) 0.3902(5) 0.070 Uani 1 1 d . . . . .
N4 N 0.7744(3) 0.0365(3) 0.3982(5) 0.107 Uani 1 1 d . . . . .
C18 C 0.6492(3) -0.0746(2) 0.5108(4) 0.062 Uani 1 1 d . . . . .
H18A H 0.618990 -0.072074 0.507125 0.075 Uiso 1 1 calc R U . . .
H18B H 0.654687 -0.078698 0.566866 0.075 Uiso 1 1 calc R U . . .
C32 C 0.6036(3) 0.1354(3) 0.250000 0.082 Uani 1 2 d S T P . .
C11 C 0.5261(3) -0.0003(3) 0.3554(4) 0.065 Uani 1 1 d . . . . .
C26 C 0.7398(3) -0.0265(3) 0.5009(4) 0.064 Uani 1 1 d . . . . .
H26A H 0.737336 -0.057939 0.484009 0.077 Uiso 1 1 calc R U . . .
H26B H 0.744686 -0.023625 0.558390 0.077 Uiso 1 1 calc R U . . .
C5 C 0.5357(3) 0.0646(2) 0.4581(5) 0.070 Uani 1 1 d . . . . .
C37 C 0.7200(4) -0.0699(3) 0.250000 0.101 Uani 1 2 d S T P . .
C3 C 0.6910(2) 0.0146(3) 0.5239(4) 0.058 Uani 1 1 d . . . . .
H3A H 0.724671 0.043696 0.526714 0.069 Uiso 1 1 calc R U . . .
H3B H 0.679028 0.004177 0.578144 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5746(3) 0.0588(3) 0.5017(4) 0.064 Uani 1 1 d . . . . .
H4A H 0.565816 0.023730 0.498954 0.077 Uiso 1 1 calc R U . . .
H4B H 0.573615 0.066834 0.557629 0.077 Uiso 1 1 calc R U . . .
O10 O 0.7149(4) -0.0547(4) 0.3164(6) 0.197 Uani 1 1 d . . . . .
C19 C 0.6410(4) -0.1212(3) 0.4649(5) 0.077 Uani 1 1 d . . . . .
O15 O 0.9009(7) 0.2714(4) 0.250000 0.199 Uani 1 2 d S T P . .
C6 C 0.5199(3) 0.0986(3) 0.4851(6) 0.084 Uani 1 1 d . . . . .
H6 H 0.537064 0.120110 0.527383 0.101 Uiso 1 1 calc R U . . .
C2 C 0.6598(3) 0.0745(2) 0.5186(4) 0.063 Uani 1 1 d . . . . .
H2A H 0.694641 0.101506 0.519328 0.075 Uiso 1 1 calc R U . . .
H2B H 0.647895 0.067067 0.573430 0.075 Uiso 1 1 calc R U . . .
C13 C 0.6972(3) 0.1780(3) 0.4480(6) 0.090 Uani 1 1 d . . . . .
C27 C 0.7846(3) 0.0172(3) 0.4603(5) 0.086 Uani 1 1 d . . . . .
C12 C 0.6461(3) 0.1447(3) 0.4869(5) 0.079 Uani 1 1 d . . . . .
H12A H 0.648842 0.150728 0.544159 0.095 Uiso 1 1 calc R U . . .
H12B H 0.621964 0.153465 0.465906 0.095 Uiso 1 1 calc R U . . .
C9 C 0.4716(3) 0.0392(4) 0.3563(5) 0.085 Uani 1 1 d . . . . .
H9 H 0.453841 0.017879 0.314114 0.102 Uiso 1 1 calc R U . . .
C7 C 0.4815(4) 0.1007(4) 0.4522(8) 0.110 Uani 1 1 d . . . . .
H7 H 0.470234 0.120965 0.475206 0.131 Uiso 1 1 calc R U . . .
C20 C 0.6594(5) -0.1490(4) 0.4997(5) 0.104 Uani 1 1 d . . . . .
H20 H 0.675623 -0.139571 0.548937 0.125 Uiso 1 1 calc R U . . .
C28 C 0.8334(3) 0.0333(4) 0.4884(6) 0.093 Uani 1 1 d . . . . .
H28 H 0.839391 0.017973 0.531789 0.112 Uiso 1 1 calc R U . . .
O16 O 0.8535(5) 0.1823(4) 0.250000 0.184 Uani 1 2 d S T P . .
C17 C 0.7544(3) 0.1817(4) 0.3542(6) 0.102 Uani 1 1 d . . . . .
H17 H 0.763577 0.167043 0.313643 0.123 Uiso 1 1 calc R U . . .
C8 C 0.4575(4) 0.0726(5) 0.3830(7) 0.121 Uani 1 1 d . . . . .
H8 H 0.433142 0.076673 0.356343 0.146 Uiso 1 1 calc R U . . .
N6 N 0.8384(6) -0.1673(5) 0.250000 0.126 Uani 1 2 d S T P . .
Na1 Na 0.4467(2) -0.1112(5) 0.250000 0.355 Uani 1 2 d DS T P . .
C41 C 0.8060(5) -0.1440(5) 0.250000 0.091 Uani 1 2 d DS T P . .
C29 C 0.8726(4) 0.0737(4) 0.4477(7) 0.110 Uani 1 1 d . . . . .
H29 H 0.905747 0.086090 0.463973 0.132 Uiso 1 1 calc R U . . .
C30 C 0.8620(4) 0.0955(5) 0.3825(7) 0.121 Uani 1 1 d . . . . .
H30 H 0.887561 0.122227 0.354325 0.146 Uiso 1 1 calc R U . . .
C14 C 0.7291(3) 0.2246(3) 0.4768(7) 0.109 Uani 1 1 d . . . . .
H14 H 0.720078 0.238214 0.519050 0.131 Uiso 1 1 calc R U . . .
C38 C 0.7497(4) -0.0976(4) 0.250000 0.091 Uani 1 2 d DS T P . .
C24 C 0.6105(5) -0.1374(3) 0.3967(5) 0.112 Uani 1 1 d . . . . .
C25 C 0.5874(4) -0.1113(3) 0.3601(5) 0.101 Uani 1 1 d . . . . .
C16 C 0.7883(4) 0.2307(5) 0.3802(9) 0.150 Uani 1 1 d . . . . .
H16 H 0.819461 0.249080 0.355205 0.180 Uiso 1 1 calc R U . . .
C31 C 0.8131(4) 0.0761(5) 0.3620(8) 0.143 Uani 1 1 d . . . . .
H31 H 0.805763 0.091156 0.319823 0.172 Uiso 1 1 calc R U . . .
O11 O 0.8496(5) -0.1771(5) 0.1879(6) 0.213 Uani 1 1 d . . . . .
O7 O 0.5431(5) -0.1340(3) 0.3397(7) 0.211 Uani 1 1 d . . . . .
C33 C 0.5859(5) 0.1714(5) 0.250000 0.122 Uani 1 2 d S T P . .
C21 C 0.6535(5) -0.1910(4) 0.4609(6) 0.125 Uani 1 1 d . . . . .
H21 H 0.667712 -0.209122 0.482253 0.149 Uiso 1 1 calc R U . . .
C23 C 0.5985(7) -0.1847(4) 0.3609(5) 0.144 Uani 1 1 d . . . . .
H23 H 0.573664 -0.199643 0.321813 0.173 Uiso 1 1 calc R U . . .
C15 C 0.7763(5) 0.2512(4) 0.4402(10) 0.151 Uani 1 1 d . . . . .
H15 H 0.799495 0.283458 0.457919 0.181 Uiso 1 1 calc R U . . .
O13 O 0.3206(7) -0.0712(12) 0.250000 0.286 Uani 1 2 d S T P . .
C22 C 0.6256(9) -0.2070(5) 0.3875(8) 0.202 Uani 1 1 d . . . . .
H22 H 0.625632 -0.232577 0.357491 0.242 Uiso 1 1 calc R U . . .
C39 C 0.7662(6) -0.1077(6) 0.3154(5) 0.731 Uani 1 1 d D . . . .
H39 H 0.757836 -0.099405 0.364333 0.877 Uiso 1 1 calc R U . . .
C40 C 0.7952(8) -0.1302(8) 0.3150(5) 0.961 Uani 1 1 d D . . . .
H40 H 0.807204 -0.135330 0.363157 1.153 Uiso 1 1 calc R U . . .
C42 C 0.5862(6) -0.0353(5) 0.250000 0.190 Uani 1 2 d DS T P . .
H42A H 0.592006 -0.009899 0.288880 0.286 Uiso 0.5 1 calc DR U P A -1
H42B H 0.595583 -0.020213 0.197897 0.286 Uiso 0.5 1 calc R U P A -1
H42C H 0.606101 -0.050541 0.263223 0.286 Uiso 0.5 1 calc DR U P A -1
C34 C 0.5810(6) 0.1931(6) 0.3154(6) 0.354 Uani 1 1 d D . . . .
H34 H 0.583866 0.180423 0.364450 0.425 Uiso 1 1 calc R U . . .
O17 O 0.9258(5) 0.2214(3) 0.3159(4) 0.184 Uani 1 1 d . . . . .
O12 O 0.3840(7) -0.0890(10) 0.250000 0.445 Uani 1 2 d DS T P . .
O14 O 0.3340(13) -0.1488(11) 0.3128(9) 0.667 Uani 1 1 d D . . . .
O1 O 0.67248(17) 0.04207(16) 0.3992(3) 0.058 Uani 1 1 d . . . . .
C35 C 0.5721(6) 0.2322(7) 0.3169(6) 1.174 Uani 1 1 d D . . . .
H35 H 0.567840 0.243898 0.365994 1.409 Uiso 1 1 calc R U . . .
N5 N 0.5609(14) 0.2969(7) 0.250000 0.651 Uani 1 2 d DS T P . .
O9 O 0.5585(8) 0.3104(8) 0.3164(11) 0.747 Uani 1 1 d . . . . .
C36 C 0.5693(7) 0.2546(8) 0.250000 0.388 Uani 1 2 d DS T P . .


_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 1.818(3) . ?
Mn1 O8 2.000(5) . ?
Mn1 O4 2.133(5) . ?
Mn1 N1 2.134(6) . ?
Mn1 N2 2.255(6) . ?
Mn1 O1 2.004(5) . ?
Mn2 O3 1.937(3) . ?
Mn2 O6 2.154(6) . ?
Mn2 N3 2.210(6) . ?
Mn2 N4 2.290(8) . ?
Mn2 O10 1.973(7) . ?
Mn2 O1 2.062(4) . ?
O18 Na1 2.417(7) . ?
O18 C42 1.331(17) . ?
Cl2 O15 1.360(13) . ?
Cl2 O16 1.532(11) . ?
Cl2 O17 1.344(8) . ?
Cl2 O17 1.344(8) 10_556 ?
Cl1 Na1 3.142(11) . ?
Cl1 O13 1.80(3) . ?
Cl1 O12 1.147(19) . ?
Cl1 O14 1.377(16) . ?
Cl1 O14 1.377(16) 10_556 ?
O8 C32 1.238(7) . ?
O4 C11 1.252(8) . ?
O6 C25 1.289(10) . ?
N3 C18 1.481(8) . ?
N3 C26 1.472(9) . ?
N3 C3 1.492(8) . ?
O5 C11 1.240(9) . ?
O5 Na1 2.330(12) . ?
N1 C4 1.513(8) . ?
N1 C2 1.521(9) . ?
N1 C12 1.473(9) . ?
N2 C13 1.338(10) . ?
N2 C17 1.362(10) . ?
C1 H1 0.9800 . ?
C1 C3 1.517(9) . ?
C1 C2 1.482(9) . ?
C1 O1 1.440(7) . ?
C10 C11 1.504(10) . ?
C10 C5 1.400(11) . ?
C10 C9 1.396(10) . ?
N4 C27 1.308(10) . ?
N4 C31 1.344(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.526(10) . ?
C32 C33 1.453(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.516(10) . ?
C5 C4 1.481(11) . ?
C5 C6 1.423(9) . ?
C37 O10 1.242(10) 10_556 ?
C37 O10 1.242(10) . ?
C37 C38 1.521(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C19 C20 1.364(12) . ?
C19 C24 1.397(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.329(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C13 C12 1.522(11) . ?
C13 C14 1.352(11) . ?
C27 C28 1.400(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C8 1.367(14) . ?
C7 H7 0.9300 . ?
C7 C8 1.409(16) . ?
C20 H20 0.9300 . ?
C20 C21 1.370(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.396(12) . ?
C17 H17 0.9300 . ?
C17 C16 1.401(15) . ?
C8 H8 0.9300 . ?
N6 C41 1.487(13) . ?
N6 O11 1.177(9) 10_556 ?
N6 O11 1.177(9) . ?
Na1 O12 2.334(18) . ?
C41 C40 1.269(8) . ?
C41 C40 1.269(8) 10_556 ?
C29 H29 0.9300 . ?
C29 C30 1.399(14) . ?
C30 H30 0.9300 . ?
C30 C31 1.349(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.397(16) . ?
C38 C39 1.305(9) 10_556 ?
C38 C39 1.305(9) . ?
C24 C25 1.442(13) . ?
C24 C23 1.433(11) . ?
C25 O7 1.224(14) . ?
C16 H16 0.9300 . ?
C16 C15 1.328(18) . ?
C31 H31 0.9300 . ?
C33 C34 1.326(13) 10_556 ?
C33 C34 1.327(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.436(16) . ?
C23 H23 0.9300 . ?
C23 C22 1.39(2) . ?
C15 H15 0.9300 . ?
C22 H22 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.369(11) . ?
C40 H40 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.355(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.336(11) . ?
N5 O9 1.198(14) 10_556 ?
N5 O9 1.198(14) . ?
N5 C36 1.44(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 O8 93.4(2) . . ?
O2 Mn1 O4 98.7(2) . . ?
O2 Mn1 N1 171.6(3) . . ?
O2 Mn1 N2 98.2(3) . . ?
O2 Mn1 O1 93.8(2) . . ?
O8 Mn1 O4 91.7(2) . . ?
O8 Mn1 N1 89.1(2) . . ?
O8 Mn1 N2 85.0(2) . . ?
O8 Mn1 O1 172.6(2) . . ?
O4 Mn1 N1 89.3(2) . . ?
O4 Mn1 N2 163.0(2) . . ?
N1 Mn1 N2 74.0(2) . . ?
O1 Mn1 O4 88.67(18) . . ?
O1 Mn1 N1 83.5(2) . . ?
O1 Mn1 N2 92.6(2) . . ?
O3 Mn2 O6 103.8(2) . . ?
O3 Mn2 N3 165.8(2) . . ?
O3 Mn2 N4 94.9(2) . . ?
O3 Mn2 O10 91.3(3) . . ?
O3 Mn2 O1 91.4(2) . . ?
O6 Mn2 N3 89.24(19) . . ?
O6 Mn2 N4 161.0(2) . . ?
N3 Mn2 N4 72.7(2) . . ?
O10 Mn2 O6 93.4(4) . . ?
O10 Mn2 N3 93.6(3) . . ?
O10 Mn2 N4 82.2(5) . . ?
O10 Mn2 O1 176.2(4) . . ?
O1 Mn2 O6 88.55(18) . . ?
O1 Mn2 N3 83.2(2) . . ?
O1 Mn2 N4 94.9(3) . . ?
C42 O18 Na1 162.2(6) . . ?
O15 Cl2 O16 109.5(9) . . ?
O17 Cl2 O15 116.9(5) . . ?
O17 Cl2 O15 116.9(5) 10_556 . ?
O17 Cl2 O16 100.5(6) . . ?
O17 Cl2 O16 100.5(6) 10_556 . ?
O17 Cl2 O17 110.0(11) 10_556 . ?
O13 Cl1 Na1 135.2(10) . . ?
O12 Cl1 Na1 37.2(12) . . ?
O12 Cl1 O13 98.0(16) . . ?
O12 Cl1 O14 104.5(13) . . ?
O12 Cl1 O14 104.5(13) . 10_556 ?
O14 Cl1 Na1 80.7(14) 10_556 . ?
O14 Cl1 Na1 80.7(14) . . ?
O14 Cl1 O13 123.8(12) . . ?
O14 Cl1 O13 123.8(12) 10_556 . ?
O14 Cl1 O14 99(2) . 10_556 ?
Mn1 O2 Mn1 133.8(4) . 10_556 ?
C32 O8 Mn1 134.6(6) . . ?
C11 O4 Mn1 137.2(5) . . ?
Mn2 O3 Mn2 126.6(3) . 10_556 ?
C25 O6 Mn2 135.6(6) . . ?
C18 N3 Mn2 118.0(4) . . ?
C18 N3 C3 106.4(5) . . ?
C26 N3 Mn2 110.0(4) . . ?
C26 N3 C18 109.3(5) . . ?
C26 N3 C3 109.4(5) . . ?
C3 N3 Mn2 103.2(4) . . ?
C11 O5 Na1 157.3(5) . . ?
C4 N1 Mn1 117.3(4) . . ?
C4 N1 C2 106.0(5) . . ?
C2 N1 Mn1 103.2(4) . . ?
C12 N1 Mn1 109.8(5) . . ?
C12 N1 C4 110.5(5) . . ?
C12 N1 C2 109.6(6) . . ?
C13 N2 Mn1 114.2(5) . . ?
C13 N2 C17 117.7(8) . . ?
C17 N2 Mn1 127.8(6) . . ?
C3 C1 H1 110.2 . . ?
C2 C1 H1 110.2 . . ?
C2 C1 C3 109.9(6) . . ?
O1 C1 H1 110.2 . . ?
O1 C1 C3 109.6(5) . . ?
O1 C1 C2 106.7(5) . . ?
C5 C10 C11 121.1(7) . . ?
C9 C10 C11 119.4(8) . . ?
C9 C10 C5 119.4(7) . . ?
C27 N4 Mn2 115.3(6) . . ?
C27 N4 C31 117.6(8) . . ?
C31 N4 Mn2 126.7(6) . . ?
N3 C18 H18A 108.9 . . ?
N3 C18 H18B 108.9 . . ?
N3 C18 C19 113.3(6) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
O8 C32 O8 124.2(9) 10_556 . ?
O8 C32 C33 117.9(5) 10_556 . ?
O8 C32 C33 117.9(5) . . ?
O4 C11 C10 120.5(7) . . ?
O5 C11 O4 122.0(7) . . ?
O5 C11 C10 117.4(7) . . ?
N3 C26 H26A 109.4 . . ?
N3 C26 H26B 109.4 . . ?
N3 C26 C27 111.2(6) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C10 C5 C4 121.9(6) . . ?
C10 C5 C6 116.7(8) . . ?
C6 C5 C4 121.3(8) . . ?
O10 C37 O10 126.5(9) . 10_556 ?
O10 C37 C38 115.4(6) 10_556 . ?
O10 C37 C38 115.4(6) . . ?
N3 C3 C1 110.6(5) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 H4A 108.4 . . ?
N1 C4 H4B 108.4 . . ?
C5 C4 N1 115.6(6) . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C37 O10 Mn2 135.0(7) . . ?
C20 C19 C18 116.2(8) . . ?
C20 C19 C24 122.4(8) . . ?
C24 C19 C18 120.9(7) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.6(10) . . ?
C7 C6 H6 118.7 . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C1 C2 N1 109.7(6) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C13 C12 114.1(6) . . ?
N2 C13 C14 124.9(9) . . ?
C14 C13 C12 120.9(8) . . ?
N4 C27 C26 116.0(7) . . ?
N4 C27 C28 124.1(8) . . ?
C28 C27 C26 119.9(8) . . ?
N1 C12 C13 111.2(6) . . ?
N1 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C10 C9 H9 118.8 . . ?
C8 C9 C10 122.5(10) . . ?
C8 C9 H9 118.8 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(8) . . ?
C8 C7 H7 119.6 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(10) . . ?
C21 C20 H20 120.5 . . ?
C27 C28 H28 121.9 . . ?
C29 C28 C27 116.2(9) . . ?
C29 C28 H28 121.9 . . ?
N2 C17 H17 120.2 . . ?
N2 C17 C16 119.6(10) . . ?
C16 C17 H17 120.2 . . ?
C9 C8 C7 117.5(8) . . ?
C9 C8 H8 121.2 . . ?
C7 C8 H8 121.2 . . ?
O11 N6 C41 118.2(6) . . ?
O11 N6 C41 118.2(6) 10_556 . ?
O11 N6 O11 123.5(12) 10_556 . ?
O18 Na1 Cl1 156.1(7) . . ?
O5 Na1 O18 61.7(2) 10_556 . ?
O5 Na1 O18 61.7(2) . . ?
O5 Na1 Cl1 100.0(6) 10_556 . ?
O5 Na1 Cl1 100.0(6) . . ?
O5 Na1 O5 74.4(5) . 10_556 ?
O5 Na1 O12 86.3(7) 10_556 . ?
O5 Na1 O12 86.3(7) . . ?
O12 Na1 O18 138.8(8) . . ?
O12 Na1 Cl1 17.3(6) . . ?
C40 C41 N6 120.6(5) . . ?
C40 C41 N6 120.6(5) 10_556 . ?
C40 C41 C40 117.9(10) . 10_556 ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(9) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 121.4 . . ?
C31 C30 C29 117.3(9) . . ?
C31 C30 H30 121.4 . . ?
C13 C14 H14 121.6 . . ?
C13 C14 C15 116.8(11) . . ?
C15 C14 H14 121.6 . . ?
C39 C38 C37 122.9(5) 10_556 . ?
C39 C38 C37 122.9(5) . . ?
C39 C38 C39 113.6(11) . 10_556 ?
C19 C24 C25 125.0(8) . . ?
C19 C24 C23 119.3(9) . . ?
C23 C24 C25 115.7(9) . . ?
O6 C25 C24 119.7(10) . . ?
O7 C25 O6 119.2(10) . . ?
O7 C25 C24 121.1(10) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(11) . . ?
C15 C16 H16 119.7 . . ?
N4 C31 C30 124.6(9) . . ?
N4 C31 H31 117.7 . . ?
C30 C31 H31 117.7 . . ?
C34 C33 C32 124.0(7) 10_556 . ?
C34 C33 C32 124.0(7) . . ?
C34 C33 C34 111.0(14) 10_556 . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(10) . . ?
C22 C21 H21 120.0 . . ?
C24 C23 H23 121.7 . . ?
C22 C23 C24 116.7(11) . . ?
C22 C23 H23 121.7 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(11) . . ?
C16 C15 H15 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(11) . . ?
C23 C22 H22 119.8 . . ?
C38 C39 H39 118.6 . . ?
C38 C39 C40 122.9(8) . . ?
C40 C39 H39 118.6 . . ?
C41 C40 C39 120.9(8) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
O18 C42 H42A 109.5 . . ?
O18 C42 H42B 109.5 . . ?
O18 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C33 C34 H34 117.2 . . ?
C33 C34 C35 125.5(10) . . ?
C35 C34 H34 117.2 . . ?
Cl1 O12 Na1 125.5(18) . . ?
Mn1 O1 Mn2 133.2(2) . . ?
C1 O1 Mn1 111.0(4) . . ?
C1 O1 Mn2 109.6(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 122.1(11) . . ?
C36 C35 H35 119.0 . . ?
O9 N5 O9 136(3) . 10_556 ?
O9 N5 C36 112.2(17) . . ?
O9 N5 C36 112.2(17) 10_556 . ?
C35 C36 C35 113.6(16) . 10_556 ?
C35 C36 N5 123.2(8) 10_556 . ?
C35 C36 N5 123.2(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 O8 C32 O8 6.9(15) . . . 10_556 ?
Mn1 O8 C32 C33 -171.1(7) . . . . ?
Mn1 O4 C11 O5 165.9(6) . . . . ?
Mn1 O4 C11 C10 -11.8(11) . . . . ?
Mn1 N1 C4 C5 -59.3(7) . . . . ?
Mn1 N1 C2 C1 -40.8(6) . . . . ?
Mn1 N1 C12 C13 -42.1(9) . . . . ?
Mn1 N2 C13 C12 10.2(10) . . . . ?
Mn1 N2 C13 C14 -174.6(9) . . . . ?
Mn1 N2 C17 C16 171.6(8) . . . . ?
Mn2 O6 C25 C24 7.9(13) . . . . ?
Mn2 O6 C25 O7 -170.1(9) . . . . ?
Mn2 N3 C18 C19 57.0(7) . . . . ?
Mn2 N3 C26 C27 39.8(7) . . . . ?
Mn2 N3 C3 C1 39.3(5) . . . . ?
Mn2 N4 C27 C26 -9.1(10) . . . . ?
Mn2 N4 C27 C28 168.8(7) . . . . ?
Mn2 N4 C31 C30 -167.8(11) . . . . ?
O8 Mn1 O2 Mn1 -28.3(5) . . . 10_556 ?
O8 C32 C33 C34 173.0(10) . . . 10_556 ?
O8 C32 C33 C34 -5.1(14) 10_556 . . 10_556 ?
O8 C32 C33 C34 5.1(14) . . . . ?
O8 C32 C33 C34 -173.0(10) 10_556 . . . ?
O4 Mn1 O2 Mn1 63.9(5) . . . 10_556 ?
N3 C18 C19 C20 99.3(9) . . . . ?
N3 C18 C19 C24 -88.8(10) . . . . ?
N3 C26 C27 N4 -20.3(10) . . . . ?
N3 C26 C27 C28 161.7(8) . . . . ?
N2 Mn1 O2 Mn1 -113.7(5) . . . 10_556 ?
N2 C13 C12 N1 20.3(11) . . . . ?
N2 C13 C14 C15 1.6(17) . . . . ?
N2 C17 C16 C15 2.6(19) . . . . ?
C10 C5 C4 N1 87.8(8) . . . . ?
C10 C5 C6 C7 5.2(11) . . . . ?
C10 C9 C8 C7 -6.6(13) . . . . ?
N4 C27 C28 C29 2.1(15) . . . . ?
C18 N3 C26 C27 171.0(6) . . . . ?
C18 N3 C3 C1 -85.6(7) . . . . ?
C18 C19 C20 C21 -179.4(9) . . . . ?
C18 C19 C24 C25 4.5(16) . . . . ?
C18 C19 C24 C23 -172.2(11) . . . . ?
C32 C33 C34 C35 169.4(12) . . . . ?
C11 C10 C5 C4 -3.5(10) . . . . ?
C11 C10 C5 C6 178.5(6) . . . . ?
C11 C10 C9 C8 -177.4(7) . . . . ?
C26 N3 C18 C19 -69.7(8) . . . . ?
C26 N3 C3 C1 156.5(5) . . . . ?
C26 C27 C28 C29 179.9(9) . . . . ?
C5 C10 C11 O4 -45.6(10) . . . . ?
C5 C10 C11 O5 136.6(8) . . . . ?
C5 C10 C9 C8 5.6(12) . . . . ?
C5 C6 C7 C8 -6.6(13) . . . . ?
C37 C38 C39 C40 -176.4(14) . . . . ?
C3 N3 C18 C19 172.2(6) . . . . ?
C3 N3 C26 C27 -72.9(8) . . . . ?
C3 C1 C2 N1 175.8(5) . . . . ?
C3 C1 O1 Mn1 -162.6(4) . . . . ?
C3 C1 O1 Mn2 41.3(5) . . . . ?
C4 N1 C2 C1 83.1(6) . . . . ?
C4 N1 C12 C13 -173.1(7) . . . . ?
C4 C5 C6 C7 -172.8(7) . . . . ?
O10 C37 O10 Mn2 6(3) 10_556 . . . ?
O10 C37 C38 C39 4.3(14) . . . . ?
O10 C37 C38 C39 -4.3(14) 10_556 . . 10_556 ?
O10 C37 C38 C39 167.2(11) 10_556 . . . ?
O10 C37 C38 C39 -167.2(11) . . . 10_556 ?
C19 C20 C21 C22 -4(2) . . . . ?
C19 C24 C25 O6 48.1(16) . . . . ?
C19 C24 C25 O7 -133.9(13) . . . . ?
C19 C24 C23 C22 -12(2) . . . . ?
C6 C5 C4 N1 -94.3(8) . . . . ?
C6 C7 C8 C9 7.0(13) . . . . ?
C2 N1 C4 C5 -173.8(6) . . . . ?
C2 N1 C12 C13 70.5(9) . . . . ?
C2 C1 C3 N3 -173.3(5) . . . . ?
C2 C1 O1 Mn1 -43.6(6) . . . . ?
C2 C1 O1 Mn2 160.3(4) . . . . ?
C13 N2 C17 C16 -1.3(14) . . . . ?
C13 C14 C15 C16 -0.2(19) . . . . ?
C27 N4 C31 C30 4(2) . . . . ?
C27 C28 C29 C30 -0.4(15) . . . . ?
C12 N1 C4 C5 67.6(8) . . . . ?
C12 N1 C2 C1 -157.7(5) . . . . ?
C12 C13 C14 C15 176.4(11) . . . . ?
C9 C10 C11 O4 137.5(7) . . . . ?
C9 C10 C11 O5 -40.3(10) . . . . ?
C9 C10 C5 C4 173.5(7) . . . . ?
C9 C10 C5 C6 -4.5(10) . . . . ?
C20 C19 C24 C25 175.9(11) . . . . ?
C20 C19 C24 C23 -0.8(17) . . . . ?
C20 C21 C22 C23 -9(3) . . . . ?
C28 C29 C30 C31 0.5(18) . . . . ?
C17 N2 C13 C12 -175.9(8) . . . . ?
C17 N2 C13 C14 -0.8(14) . . . . ?
C17 C16 C15 C14 -2(2) . . . . ?
N6 C41 C40 C39 178.7(15) . . . . ?
Na1 O5 C11 O4 -48(2) . . . . ?
Na1 O5 C11 C10 129.4(17) . . . . ?
C29 C30 C31 N4 -2(2) . . . . ?
C14 C13 C12 N1 -155.0(9) . . . . ?
C38 C37 O10 Mn2 166.6(10) . . . . ?
C38 C39 C40 C41 -3(2) . . . . ?
C24 C19 C20 C21 8.9(16) . . . . ?
C24 C23 C22 C21 17(2) . . . . ?
C25 C24 C23 C22 171.2(14) . . . . ?
C31 N4 C27 C26 178.4(10) . . . . ?
C31 N4 C27 C28 -3.6(15) . . . . ?
O11 N6 C41 C40 176.0(17) 10_556 . . 10_556 ?
O11 N6 C41 C40 7(2) 10_556 . . . ?
O11 N6 C41 C40 -176.0(17) . . . . ?
O11 N6 C41 C40 -7(2) . . . 10_556 ?
C33 C34 C35 C36 -2.7(14) . . . . ?
C23 C24 C25 O6 -135.1(11) . . . . ?
C23 C24 C25 O7 42.9(17) . . . . ?
O13 Cl1 O12 Na1 180.0 . . . . ?
C39 C38 C39 C40 -4.2(18) 10_556 . . . ?
C40 C41 C40 C39 10(3) 10_556 . . . ?
C34 C33 C34 C35 0.0(15) 10_556 . . . ?
C34 C35 C36 C35 5(2) . . . 10_556 ?
C34 C35 C36 N5 -179(2) . . . . ?
O14 Cl1 O12 Na1 51.9(13) . . . . ?
O14 Cl1 O12 Na1 -51.9(13) 10_556 . . . ?
O1 Mn1 O2 Mn1 153.1(5) . . . 10_556 ?
O1 C1 C3 N3 -56.2(6) . . . . ?
O1 C1 C2 N1 57.0(6) . . . . ?
O9 N5 C36 C35 178(3) . . . 10_556 ?
O9 N5 C36 C35 -178(3) 10_556 . . . ?
O9 N5 C36 C35 -2(4) 10_556 . . 10_556 ?
O9 N5 C36 C35 2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.985 1036.2 234.0 '24 H2O'
2 0.055 0.294 0.250 43.8 2.6 ?
3 -0.055 0.706 0.750 43.8 2.8 ?
4 0.150 0.677 0.750 10.8 0.0 ?
5 0.333 0.667 -0.222 702.0 139.2 '9 CH3OH'
6 0.239 0.945 0.250 43.8 4.0 ?
7 0.294 0.239 0.750 43.8 4.4 ?
8 0.323 0.473 0.750 10.8 0.0 ?
9 0.473 0.150 0.250 10.8 0.0 ?
10 0.667 0.333 -0.638 702.0 140.3 '9 CH3OH'
11 0.527 0.850 0.750 10.8 0.0 ?
12 0.677 0.527 0.250 10.8 0.0 ?
13 0.706 0.761 0.250 43.8 1.0 ?
14 0.761 0.055 0.750 43.8 1.4 ?
15 0.850 0.323 0.250 10.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.735
_oxdiff_exptl_absorpt_empirical_full_min 0.085

# start Validation Reply Form
_vrf_PLAT211_jnb_rt_mb_mn_no2_i  
;
PROBLEM: ADP of Atom O18       is N.P.D. or (nearly) 2D .     Please Check 
RESPONSE:These type of alert arises due to presence of big structure 
and large amount of thermal disorder in the structure. the short 
contacts between dissorder fragments are to expected. 
;
_vrf_PLAT213_jnb_rt_mb_mn_no2_i  
;
PROBLEM: Atom O14             has ADP max/min Ratio .....        5.2 prolat
RESPONSE:These type of alert arises due to presence of big structure 
and large amount of thermal disorder in the structure. the short 
contacts between dissorder fragments are to expected. 
;
_vrf_PLAT241_jnb_rt_mb_mn_no2_i  
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Na1 Check 
RESPONSE: These alerts are generated because there is a large amount of 
thermal disorder in the structure.
;
_vrf_PLAT242_jnb_rt_mb_mn_no2_i  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        O18 Check 
RESPONSE: These alerts are generated because there is a large amount of 
disorder in the structure. Dynamically disordered solvent molecules may 
exhibit such unusual ratios.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mn_p_tol_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2427339'
loop_
_audit_author_name
_audit_author_address
'M. Bera'
;University of Kalyani
India
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C79 H75 Cl Mn4 N8 Na O23, Cl O4'
_chemical_formula_sum            'C79 H75 Cl2 Mn4 N8 Na O27'
_chemical_formula_weight         1882.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   30.7321(14)
_cell_length_b                   30.7321(14)
_cell_length_c                   16.7955(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13737.5(16)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    2289
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      1.4
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5796
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2871
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            253184
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        15.800
_diffrn_reflns_theta_max         15.800
_diffrn_reflns_theta_min         1.434
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1510
_reflns_number_total             2289
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     581
_refine_ls_number_reflns         2289
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0858
_refine_ls_restrained_S_all      1.085
_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)+(0.1070P)²+313.0156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Mn2-C38
 2.7 with sigma of 0.02
 C42-C41 = C40-C41
 1.35 with sigma of 0.02
 C40-C39
 1.35 with sigma of 0.02
 C42-C43
 1.45 with sigma of 0.02
 C35-C36
 1.4 with sigma of 0.02
 C37-C36
 1.4 with sigma of 0.02
 Cl1-O10 = Cl1-O10_$1 = Cl1-O11 = Cl1-O12
 1.4 with sigma of 0.02
 O11-O12 = O11-O10
 2.2 with sigma of 0.02
 O9_$1-C38_$1 = O9_$1-C38 = O9-C38_$1 = O9-C38
 1.26 with sigma of 0.02
 O11-O12
 2 with sigma of 0.02
 O9-C39
 2.1 with sigma of 0.02
 Na04-O17
 2.3 with sigma of 0.02
 Na04-C44
 3.2 with sigma of 0.02
 O16-C44
 1.45 with sigma of 0.02
 C44-H44C
 0.95 with sigma of 0.02
 O4-H44C
 1.5 with sigma of 0.02
 C39-C38
 1.45 with sigma of 0.02
3. Restrained planarity
 C40_$1, C41_$1, C42, C41, C40, C39
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uiso(H43A) = Uiso(H43B) = Uiso(H43C) = Uiso(H37C) = Uiso(H37B) = Uiso(H37A)
Uiso(H37C) = Uiso(H37C)
Uiso(H43B) = Uiso(H43B)
Uiso(H37B) = Uiso(H37B)
Uiso(H43A) = Uiso(H43A)
Uiso(H37A) = Uiso(H37A)
Uiso(H43C) = Uiso(H43C)
Uiso(H44A) = Uiso(H44A)
Uiso(H44B) = Uiso(H44B)
Uiso(H44C) = Uiso(H44C)
5. Rigid body (RIGU) restrains
 C41, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H44A(0.5) H44B(0.5) H44C(0.5)
7.a Ternary CH refined with riding coordinates:
 C1(H1)
7.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C12(H12A,H12B), C2(H2A,H2B), C4(H4A,H4B), C18(H18A,H18B),
 C3(H3A,H3B)
7.c Me refined with riding coordinates:
 C37(H37A,H37B,H37C), C43(H43A,H43B,H43C)
7.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C17(H17), C7(H7), C14(H14), C6(H6), C15(H15), C22(H22),
 C28(H28), C34(H34), C16(H16), C35(H35), C29(H29), C30(H30), C31(H31), C40(H40),
  C41(H41), C21(H21), C23(H23), C20(H20)
7.e Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.43551(11) 0.35848(12) 0.3496(2) 0.061 Uani 1 1 d . . . . .
Mn2 Mn 0.29590(13) 0.30728(14) 0.3526(2) 0.088 Uani 1 1 d D . . . .
Cl2 Cl 0.3213(4) 0.0990(4) 0.250000 0.093 Uani 1 2 d S T P . .
Na04 Na 0.4558(5) 0.5550(4) 0.250000 0.077 Uani 1 2 d DS T P . .
Cl1 Cl 0.5442(6) 0.6524(8) 0.250000 0.268 Uani 1 2 d DS T P . .
O1 O 0.3665(4) 0.3288(4) 0.3988(7) 0.056 Uani 1 1 d . . . . .
O8 O 0.5052(5) 0.3866(5) 0.3168(9) 0.072 Uani 1 1 d . . . . .
O4 O 0.4413(5) 0.4307(6) 0.3476(8) 0.080 Uani 1 1 d D . . . .
O2 O 0.4112(6) 0.3381(7) 0.250000 0.063 Uani 1 2 d S T P . .
O3 O 0.3161(7) 0.2933(6) 0.250000 0.065 Uani 1 2 d S T P . .
O6 O 0.3174(5) 0.3856(6) 0.3466(8) 0.087 Uani 1 1 d . . . . .
N2 N 0.4422(7) 0.2932(7) 0.3864(11) 0.080 Uani 1 1 d . . . . .
O5 O 0.4687(6) 0.5107(6) 0.3342(9) 0.101 Uani 1 1 d . . . . .
N1 N 0.4591(6) 0.3711(6) 0.4701(10) 0.061 Uani 1 1 d . . . . .
N3 N 0.2781(6) 0.3086(6) 0.4802(9) 0.058 Uani 1 1 d . . . . .
O15 O 0.3289(9) 0.1501(9) 0.250000 0.128 Uani 1 2 d S T P . .
O14 O 0.2932(7) 0.0755(7) 0.1830(11) 0.137 Uani 1 1 d . . . . .
N4 N 0.2603(7) 0.2258(7) 0.3923(13) 0.108 Uani 1 1 d . . . . .
O13 O 0.3675(10) 0.0995(10) 0.250000 0.158 Uani 1 2 d S T P . .
C10 C 0.5268(7) 0.4877(9) 0.3936(15) 0.072 Uani 1 1 d . . . . .
C32 C 0.5270(9) 0.3967(9) 0.250000 0.056 Uani 1 2 d S T P . .
C9 C 0.5684(9) 0.5280(8) 0.3578(13) 0.079 Uani 1 1 d . . . . .
H9 H 0.563828 0.545766 0.315349 0.095 Uiso 1 1 calc R U . . .
C13 C 0.4742(9) 0.3017(9) 0.4448(16) 0.083 Uani 1 1 d . . . . .
C33 C 0.5803(10) 0.4119(10) 0.250000 0.051 Uani 1 2 d S T P . .
C5 C 0.5304(11) 0.4637(8) 0.4598(12) 0.079 Uani 1 1 d . . . . .
C36 C 0.6861(11) 0.4376(15) 0.250000 0.113 Uani 1 2 d DS T P . .
C1 C 0.3687(7) 0.3430(8) 0.4812(12) 0.065 Uani 1 1 d . . . . .
H1 H 0.374620 0.378040 0.483883 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4784(10) 0.4757(9) 0.3571(13) 0.086 Uani 1 1 d . . . . .
C8 C 0.6159(9) 0.5420(10) 0.3843(16) 0.103 Uani 1 1 d . . . . .
H8 H 0.644804 0.566130 0.356227 0.124 Uiso 1 1 calc R U . . .
C17 C 0.4210(8) 0.2472(8) 0.3530(14) 0.082 Uani 1 1 d . . . . .
H17 H 0.395519 0.238668 0.314139 0.098 Uiso 1 1 calc R U . . .
C26 C 0.2324(8) 0.2607(8) 0.4991(13) 0.079 Uani 1 1 d . . . . .
H26A H 0.230697 0.254868 0.557319 0.095 Uiso 1 1 calc R U . . .
H26B H 0.202435 0.262747 0.483397 0.095 Uiso 1 1 calc R U . . .
C7 C 0.6203(9) 0.5206(9) 0.4503(17) 0.105 Uani 1 1 d . . . . .
H7 H 0.653010 0.532398 0.471260 0.126 Uiso 1 1 calc R U . . .
C12 C 0.4948(7) 0.3524(8) 0.4838(13) 0.074 Uani 1 1 d . . . . .
H12A H 0.499074 0.349570 0.541646 0.089 Uiso 1 1 calc R U . . .
H12B H 0.528056 0.376287 0.460872 0.089 Uiso 1 1 calc R U . . .
C38 C 0.2179(8) 0.2879(12) 0.250000 0.113 Uani 1 2 d DS T P C .
C27 C 0.2317(9) 0.2183(8) 0.4579(18) 0.110 Uani 1 1 d . . . . .
C2 C 0.4134(7) 0.3419(7) 0.5185(13) 0.070 Uani 1 1 d . . . . .
H2A H 0.419104 0.356072 0.572910 0.084 Uiso 1 1 calc R U . . .
H2B H 0.405862 0.306641 0.522641 0.084 Uiso 1 1 calc R U . . .
C4 C 0.4814(7) 0.4233(7) 0.5022(12) 0.065 Uani 1 1 d . . . . .
H4A H 0.488857 0.422794 0.559409 0.078 Uiso 1 1 calc R U . . .
H4B H 0.455895 0.433943 0.498161 0.078 Uiso 1 1 calc R U . . .
O9 O 0.2250(6) 0.2808(7) 0.3216(7) 0.193 Uani 1 1 d D . . . .
C14 C 0.4884(9) 0.2680(9) 0.4731(14) 0.085 Uani 1 1 d . . . . .
H14 H 0.510801 0.276107 0.516809 0.102 Uiso 1 1 calc R U . . .
C18 C 0.2739(8) 0.3529(7) 0.5074(14) 0.080 Uani 1 1 d . . . . .
H18A H 0.307607 0.383318 0.506010 0.096 Uiso 1 1 calc R U . . .
H18B H 0.262066 0.347386 0.563264 0.096 Uiso 1 1 calc R U . . .
C6 C 0.5788(9) 0.4811(9) 0.4917(14) 0.088 Uani 1 1 d . . . . .
H6 H 0.583625 0.467107 0.539002 0.106 Uiso 1 1 calc R U . . .
C3 C 0.3208(7) 0.3088(7) 0.5226(12) 0.063 Uani 1 1 d . . . . .
H3A H 0.322312 0.320181 0.578209 0.075 Uiso 1 1 calc R U . . .
H3B H 0.315748 0.274343 0.523908 0.075 Uiso 1 1 calc R U . . .
C15 C 0.4687(10) 0.2226(10) 0.4348(17) 0.111 Uani 1 1 d . . . . .
H15 H 0.477910 0.198498 0.450012 0.133 Uiso 1 1 calc R U . . .
C22 C 0.1588(12) 0.3658(14) 0.4017(19) 0.167 Uani 1 1 d . . . . .
H22 H 0.129203 0.363842 0.380384 0.201 Uiso 1 1 calc R U . . .
C28 C 0.2046(9) 0.1721(10) 0.4869(14) 0.092 Uani 1 1 d . . . . .
H28 H 0.186010 0.167472 0.534419 0.111 Uiso 1 1 calc R U . . .
C37 C 0.7360(11) 0.4472(13) 0.250000 0.120 Uani 1 2 d DS T P . .
H37A H 0.748123 0.450983 0.304955 0.181 Uiso 0.5 1 calc R U . A 1
H37B H 0.737280 0.419118 0.224689 0.181 Uiso 0.5 1 calc R U . A 1
H37C H 0.757381 0.478190 0.220356 0.181 Uiso 0.5 1 calc R U . A 1
C34 C 0.6081(9) 0.4207(10) 0.3163(17) 0.129 Uani 1 1 d . . . . .
H34 H 0.592613 0.420333 0.365436 0.154 Uiso 1 1 calc R U . . .
C16 C 0.4340(9) 0.2125(9) 0.3719(16) 0.101 Uani 1 1 d . . . . .
H16 H 0.420152 0.181708 0.343482 0.121 Uiso 1 1 calc R U . . .
O7 O 0.3180(11) 0.4579(10) 0.3435(16) 0.215 Uani 1 1 d . . . . .
C35 C 0.6588(8) 0.4305(9) 0.3201(14) 0.109 Uani 1 1 d D . . . .
H35 H 0.673875 0.432166 0.370204 0.131 Uiso 1 1 calc R U . . .
C29 C 0.2021(10) 0.1299(11) 0.4505(16) 0.128 Uani 1 1 d . . . . .
H29 H 0.180636 0.096829 0.469725 0.154 Uiso 1 1 calc R U . . .
C24 C 0.2435(17) 0.3900(12) 0.3880(17) 0.170 Uani 1 1 d . . . . .
C30 C 0.2322(11) 0.1393(10) 0.3861(19) 0.136 Uani 1 1 d . . . . .
H30 H 0.233033 0.112144 0.360416 0.164 Uiso 1 1 calc R U . . .
C31 C 0.2608(11) 0.1861(11) 0.3580(19) 0.157 Uani 1 1 d . . . . .
H31 H 0.281864 0.191525 0.313213 0.188 Uiso 1 1 calc R U . . .
O12 O 0.5966(11) 0.6677(17) 0.250000 0.380 Uani 1 2 d DS T P . .
C39 C 0.1629(9) 0.2543(14) 0.250000 0.339 Uani 1 2 d DS T P . .
O17 O 0.4236(17) 0.5919(16) 0.332(2) 0.501 Uani 1 1 d D . . . .
C43 C -0.0091(10) 0.1556(16) 0.250000 0.222 Uani 1 2 d DS T P . .
H43A H -0.022495 0.154786 0.303255 0.333 Uiso 0.5 1 calc R U . B -1
H43B H -0.024810 0.167381 0.211428 0.333 Uiso 0.5 1 calc R U . B -1
H43C H -0.016415 0.121695 0.235318 0.333 Uiso 0.5 1 calc R U . B -1
C40 C 0.1284(9) 0.2257(12) 0.198(2) 0.539 Uani 1 1 d D . . C -1
H40 H 0.142675 0.220448 0.151046 0.647 Uiso 1 1 calc R U . C -1
C41 C 0.0779(10) 0.2021(13) 0.1943(17) 0.658 Uani 1 1 d D . . C -1
H41 H 0.064217 0.193212 0.142203 0.789 Uiso 1 1 calc R U . C -1
C42 C 0.0451(9) 0.1895(17) 0.250000 0.197 Uani 1 2 d DS T P . .
O11 O 0.554(2) 0.7033(13) 0.250000 1.540 Uani 1 2 d DS T P . .
C25 C 0.2993(14) 0.4139(15) 0.3573(16) 0.141 Uani 1 1 d . . . . .
C19 C 0.2380(9) 0.3621(12) 0.457(2) 0.135 Uani 1 1 d . . . . .
C21 C 0.1540(13) 0.3427(12) 0.4684(17) 0.154 Uani 1 1 d . . . . .
H21 H 0.123317 0.329160 0.497208 0.185 Uiso 1 1 calc R U . . .
C23 C 0.2031(15) 0.3935(17) 0.3574(18) 0.210 Uani 1 1 d . . . . .
H23 H 0.205365 0.412529 0.311492 0.253 Uiso 1 1 calc R U . . .
C20 C 0.1919(12) 0.3378(11) 0.4969(16) 0.138 Uani 1 1 d . . . . .
H20 H 0.187718 0.318415 0.543338 0.166 Uiso 1 1 calc R U . . .
O10 O 0.5082(12) 0.6336(18) 0.3123(16) 0.876 Uani 1 1 d D . . . .
C44 C 0.3860(7) 0.4353(8) 0.250000 0.081 Uani 1 2 d DS T P . .
H44A H 0.386589 0.424923 0.194999 0.121 Uiso 0.5 1 calc R U P D -1
H44B H 0.355476 0.409637 0.276534 0.121 Uiso 0.5 1 calc R U P D -1
H44C H 0.415590 0.439171 0.278467 0.121 Uiso 0.5 1 calc DR U P D -1
O16 O 0.3866(10) 0.4825(11) 0.250000 0.465 Uani 1 2 d DS T P . .


_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 2.020(12) . ?
Mn1 O8 1.945(13) . ?
Mn1 O4 2.136(15) . ?
Mn1 O2 1.812(7) . ?
Mn1 N2 2.206(18) . ?
Mn1 N1 2.120(16) . ?
Mn2 O1 2.076(12) . ?
Mn2 O3 1.951(10) . ?
Mn2 O6 2.155(16) . ?
Mn2 N3 2.215(16) . ?
Mn2 N4 2.27(2) . ?
Mn2 O9 1.976(15) . ?
Cl2 O15 1.47(2) . ?
Cl2 O14 1.382(18) . ?
Cl2 O14 1.381(18) 10_556 ?
Cl2 O13 1.41(2) . ?
Na04 Cl1 2.87(2) . ?
Na04 O5 2.134(18) . ?
Na04 O5 2.134(18) 10_556 ?
Na04 O17 2.30(2) . ?
Na04 O17 2.30(2) 10_556 ?
Na04 O10 2.37(5) . ?
Na04 O10 2.37(5) 10_556 ?
Na04 O16 2.18(3) . ?
Cl1 O12 1.43(2) . ?
Cl1 O11 1.44(2) . ?
Cl1 O10 1.420(15) 10_556 ?
Cl1 O10 1.420(15) . ?
O1 C1 1.44(2) . ?
O8 C32 1.264(14) . ?
O4 C11 1.29(2) . ?
O6 C25 1.26(3) . ?
N2 C13 1.32(3) . ?
N2 C17 1.35(2) . ?
O5 C11 1.31(2) . ?
N1 C12 1.49(2) . ?
N1 C2 1.48(2) . ?
N1 C4 1.50(2) . ?
N3 C26 1.48(2) . ?
N3 C18 1.50(2) . ?
N3 C3 1.49(2) . ?
N4 C27 1.35(3) . ?
N4 C31 1.36(3) . ?
C10 C9 1.40(3) . ?
C10 C5 1.37(3) . ?
C10 C11 1.48(3) . ?
C32 C33 1.46(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.38(3) . ?
C13 C12 1.51(3) . ?
C13 C14 1.39(2) . ?
C33 C34 1.35(3) 10_556 ?
C33 C34 1.35(3) . ?
C5 C4 1.56(3) . ?
C5 C6 1.41(3) . ?
C36 C37 1.41(2) . ?
C36 C35 1.397(18) 10_556 ?
C36 C35 1.397(18) . ?
C1 H1 1.0000 . ?
C1 C2 1.53(2) . ?
C1 C3 1.48(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.33(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.35(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.47(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.43(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C38 C38 0.00(7) 10_556 ?
C38 O9 1.262(11) . ?
C38 O9 1.262(11) 10_556 ?
C38 C39 1.48(2) . ?
C27 C28 1.33(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.37(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.53(3) . ?
C6 H6 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.42(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.30(4) . ?
C22 C23 1.40(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.40(3) . ?
C37 H37A 0.9800 . ?
C37 H37A 0.9800 10_556 ?
C37 H37B 0.9800 . ?
C37 H37B 0.9800 10_556 ?
C37 H37C 0.9799 10_556 ?
C37 H37C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.43(3) . ?
C16 H16 0.9500 . ?
O7 C25 1.20(4) . ?
C35 H35 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.36(3) . ?
C24 C25 1.58(4) . ?
C24 C19 1.40(4) . ?
C24 C23 1.40(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.34(3) . ?
C31 H31 0.9500 . ?
C39 C40 1.32(2) 10_556 ?
C39 C40 1.32(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.46(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.348(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.283(19) . ?
C19 C20 1.40(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.34(3) . ?
C23 H23 0.9500 . ?
C20 H20 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 O16 1.44(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O4 89.9(5) . . ?
O1 Mn1 N2 91.7(6) . . ?
O1 Mn1 N1 83.0(6) . . ?
O8 Mn1 O1 172.2(6) . . ?
O8 Mn1 O4 91.9(6) . . ?
O8 Mn1 N2 84.3(6) . . ?
O8 Mn1 N1 89.4(6) . . ?
O4 Mn1 N2 162.3(6) . . ?
O2 Mn1 O1 93.6(6) . . ?
O2 Mn1 O8 93.7(7) . . ?
O2 Mn1 O4 98.6(7) . . ?
O2 Mn1 N2 98.9(8) . . ?
O2 Mn1 N1 171.7(7) . . ?
N1 Mn1 O4 89.0(6) . . ?
N1 Mn1 N2 73.7(7) . . ?
O1 Mn2 O6 88.4(5) . . ?
O1 Mn2 N3 82.0(5) . . ?
O1 Mn2 N4 95.4(6) . . ?
O3 Mn2 O1 90.2(6) . . ?
O3 Mn2 O6 104.4(6) . . ?
O3 Mn2 N3 165.1(7) . . ?
O3 Mn2 N4 92.8(7) . . ?
O3 Mn2 O9 94.7(7) . . ?
O6 Mn2 N3 88.1(6) . . ?
O6 Mn2 N4 162.4(7) . . ?
N3 Mn2 N4 75.5(7) . . ?
O9 Mn2 O1 172.2(6) . . ?
O9 Mn2 O6 96.2(7) . . ?
O9 Mn2 N3 91.8(6) . . ?
O9 Mn2 N4 78.4(7) . . ?
O14 Cl2 O15 106.5(11) . . ?
O14 Cl2 O15 106.5(11) 10_556 . ?
O14 Cl2 O14 109.0(18) 10_556 . ?
O14 Cl2 O13 111.6(11) 10_556 . ?
O14 Cl2 O13 111.6(11) . . ?
O13 Cl2 O15 111.4(16) . . ?
O5 Na04 Cl1 106.5(7) 10_556 . ?
O5 Na04 Cl1 106.5(7) . . ?
O5 Na04 O5 83.0(10) . 10_556 ?
O5 Na04 O17 100.4(11) 10_556 10_556 ?
O5 Na04 O17 167.3(15) 10_556 . ?
O5 Na04 O17 167.3(15) . 10_556 ?
O5 Na04 O17 100.4(11) . . ?
O5 Na04 O10 96.2(8) 10_556 10_556 ?
O5 Na04 O10 133.9(9) . 10_556 ?
O5 Na04 O10 133.9(9) 10_556 . ?
O5 Na04 O10 96.2(8) . . ?
O5 Na04 O16 75.3(7) . . ?
O5 Na04 O16 75.3(7) 10_556 . ?
O17 Na04 Cl1 84.4(13) . . ?
O17 Na04 Cl1 84.4(13) 10_556 . ?
O17 Na04 O17 74(2) 10_556 . ?
O17 Na04 O10 58.2(13) 10_556 10_556 ?
O17 Na04 O10 58.2(13) . . ?
O17 Na04 O10 90.2(13) . 10_556 ?
O17 Na04 O10 90.2(13) 10_556 . ?
O10 Na04 Cl1 29.6(5) . . ?
O10 Na04 Cl1 29.6(5) 10_556 . ?
O10 Na04 O10 52.3(9) . 10_556 ?
O16 Na04 Cl1 177.5(10) . . ?
O16 Na04 O17 93.6(14) . 10_556 ?
O16 Na04 O17 93.6(14) . . ?
O16 Na04 O10 149.2(7) . . ?
O16 Na04 O10 149.2(7) . 10_556 ?
O12 Cl1 Na04 132(2) . . ?
O12 Cl1 O11 93.3(15) . . ?
O11 Cl1 Na04 135(2) . . ?
O10 Cl1 Na04 55.7(19) 10_556 . ?
O10 Cl1 Na04 55.7(19) . . ?
O10 Cl1 O12 130.8(15) 10_556 . ?
O10 Cl1 O12 130.8(15) . . ?
O10 Cl1 O11 97.8(16) . . ?
O10 Cl1 O11 97.8(16) 10_556 . ?
O10 Cl1 O10 95(3) 10_556 . ?
Mn1 O1 Mn2 133.3(7) . . ?
C1 O1 Mn1 112.1(10) . . ?
C1 O1 Mn2 109.8(10) . . ?
C32 O8 Mn1 133.8(15) . . ?
C11 O4 Mn1 133.0(14) . . ?
Mn1 O2 Mn1 134.9(10) 10_556 . ?
Mn2 O3 Mn2 124.2(10) . 10_556 ?
C25 O6 Mn2 140(2) . . ?
C13 N2 Mn1 115.3(16) . . ?
C13 N2 C17 116(2) . . ?
C17 N2 Mn1 128.4(16) . . ?
C11 O5 Na04 155.6(15) . . ?
C12 N1 Mn1 109.1(12) . . ?
C12 N1 C4 109.2(15) . . ?
C2 N1 Mn1 106.2(12) . . ?
C2 N1 C12 110.0(16) . . ?
C2 N1 C4 103.9(15) . . ?
C4 N1 Mn1 118.1(12) . . ?
C26 N3 Mn2 108.1(12) . . ?
C26 N3 C18 111.5(15) . . ?
C26 N3 C3 107.4(16) . . ?
C18 N3 Mn2 116.4(12) . . ?
C3 N3 Mn2 103.8(11) . . ?
C3 N3 C18 109.0(15) . . ?
C27 N4 Mn2 110.0(17) . . ?
C27 N4 C31 119(2) . . ?
C31 N4 Mn2 130.5(19) . . ?
C9 C10 C11 114(2) . . ?
C5 C10 C9 123(2) . . ?
C5 C10 C11 123(2) . . ?
O8 C32 O8 125(2) . 10_556 ?
O8 C32 C33 116.8(12) 10_556 . ?
O8 C32 C33 116.8(12) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 120(2) . . ?
C8 C9 H9 120.1 . . ?
N2 C13 C12 115(2) . . ?
N2 C13 C14 126(2) . . ?
C14 C13 C12 120(2) . . ?
C34 C33 C32 124.2(15) 10_556 . ?
C34 C33 C32 124.2(15) . . ?
C34 C33 C34 112(3) . 10_556 ?
C10 C5 C4 119(2) . . ?
C10 C5 C6 117(2) . . ?
C6 C5 C4 122.9(19) . . ?
C35 C36 C37 122.5(16) . . ?
C35 C36 C37 122.5(16) 10_556 . ?
C35 C36 C35 115(3) 10_556 . ?
O1 C1 H1 108.9 . . ?
O1 C1 C2 107.1(15) . . ?
O1 C1 C3 110.9(16) . . ?
C2 C1 H1 108.9 . . ?
C3 C1 H1 108.9 . . ?
C3 C1 C2 112.1(17) . . ?
O4 C11 O5 114(2) . . ?
O4 C11 C10 124(2) . . ?
O5 C11 C10 122(2) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 C9 118(3) . . ?
C7 C8 H8 121.0 . . ?
N2 C17 H17 118.3 . . ?
N2 C17 C16 123(2) . . ?
C16 C17 H17 118.3 . . ?
N3 C26 H26A 109.3 . . ?
N3 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 N3 111.6(18) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C8 C7 H7 118.0 . . ?
C8 C7 C6 124(3) . . ?
C6 C7 H7 118.0 . . ?
N1 C12 C13 108.8(16) . . ?
N1 C12 H12A 109.9 . . ?
N1 C12 H12B 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C38 C38 O9 0(10) 10_556 . ?
C38 C38 O9 0(10) 10_556 10_556 ?
C38 C38 C39 0(10) 10_556 . ?
O9 C38 O9 145(3) . 10_556 ?
O9 C38 C39 96.7(14) 10_556 . ?
O9 C38 C39 96.7(14) . . ?
N4 C27 C26 121(2) . . ?
C28 C27 N4 119(3) . . ?
C28 C27 C26 120(3) . . ?
N1 C2 C1 110.8(16) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C4 C5 115.4(16) . . ?
N1 C4 H4A 108.4 . . ?
N1 C4 H4B 108.4 . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C38 O9 Mn2 115.6(14) . . ?
C38 O9 Mn2 115.6(14) 10_556 . ?
C38 O9 C38 0(2) 10_556 . ?
C13 C14 H14 121.5 . . ?
C15 C14 C13 117(2) . . ?
C15 C14 H14 121.5 . . ?
N3 C18 H18A 108.9 . . ?
N3 C18 H18B 108.9 . . ?
N3 C18 C19 113.3(19) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C5 C6 C7 118(2) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 H6 121.2 . . ?
N3 C3 H3A 109.7 . . ?
N3 C3 H3B 109.7 . . ?
C1 C3 N3 109.7(16) . . ?
C1 C3 H3A 109.7 . . ?
C1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118(2) . . ?
C16 C15 H15 120.9 . . ?
C21 C22 H22 116.6 . . ?
C21 C22 C23 127(3) . . ?
C23 C22 H22 116.6 . . ?
C27 C28 H28 118.5 . . ?
C27 C28 C29 123(3) . . ?
C29 C28 H28 118.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37A 109.48(11) . 10_556 ?
C36 C37 H37B 109(2) . 10_556 ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5(18) . 10_556 ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37A 140.7 . 10_556 ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 10_556 10_556 ?
H37A C37 H37B 61.1 . 10_556 ?
H37A C37 H37C 109.5 . . ?
H37A C37 H37C 51.4 . 10_556 ?
H37A C37 H37C 109.5 10_556 10_556 ?
H37B C37 H37A 61.1 . 10_556 ?
H37B C37 H37B 51.4 . 10_556 ?
H37B C37 H37C 109.5 10_556 10_556 ?
H37B C37 H37C 109.5 . . ?
H37B C37 H37C 140.7 . 10_556 ?
H37C C37 H37A 51.4 . 10_556 ?
H37C C37 H37B 140.7 . 10_556 ?
H37C C37 H37C 61.1 . 10_556 ?
C33 C34 H34 116.8 . . ?
C33 C34 C35 126(3) . . ?
C35 C34 H34 116.8 . . ?
C17 C16 C15 119(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C36 C35 C34 120(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C28 C29 H29 122.1 . . ?
C30 C29 C28 116(3) . . ?
C30 C29 H29 122.1 . . ?
C19 C24 C25 109(3) . . ?
C23 C24 C25 130(3) . . ?
C23 C24 C19 121(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121(3) . . ?
C31 C30 H30 119.4 . . ?
N4 C31 H31 119.4 . . ?
C30 C31 N4 121(3) . . ?
C30 C31 H31 119.4 . . ?
C38 C39 C38 0(4) . 10_556 ?
C40 C39 C38 136.4(19) . . ?
C40 C39 C38 136.4(19) 10_556 10_556 ?
C40 C39 C38 136.4(19) . 10_556 ?
C40 C39 C38 136.4(19) 10_556 . ?
C40 C39 C40 84(3) . 10_556 ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C39 C40 H40 112.3 . . ?
C39 C40 C41 135(4) . . ?
C41 C40 H40 112.3 . . ?
C40 C41 H41 114.7 . . ?
C42 C41 C40 131(3) . . ?
C42 C41 H41 114.7 . . ?
C41 C42 C43 131.2(16) 10_556 . ?
C41 C42 C43 131.2(16) . . ?
C41 C42 C41 94(3) 10_556 . ?
O6 C25 C24 119(3) . . ?
O7 C25 O6 129(4) . . ?
O7 C25 C24 112(3) . . ?
C24 C19 C18 134(3) . . ?
C24 C19 C20 120(3) . . ?
C20 C19 C18 105(3) . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C23 H23 123.5 . . ?
C24 C23 C22 113(3) . . ?
C24 C23 H23 123.5 . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118(3) . . ?
C21 C20 H20 120.9 . . ?
Cl1 O10 Na04 95(2) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O16 C44 H44A 109.5 . . ?
O16 C44 H44B 109.5 . . ?
O16 C44 H44C 109.5 . . ?
C44 O16 Na04 122.8(18) . . ?

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 O1 C1 C2 -39.1(18) . . . . ?
Mn1 O1 C1 C3 -161.7(12) . . . . ?
Mn1 O8 C32 O8 -5(4) . . . 10_556 ?
Mn1 O8 C32 C33 -172.5(14) . . . . ?
Mn1 O4 C11 O5 165.7(13) . . . . ?
Mn1 O4 C11 C10 -17(3) . . . . ?
Mn1 N2 C13 C12 8(2) . . . . ?
Mn1 N2 C13 C14 -173.5(17) . . . . ?
Mn1 N2 C17 C16 168.6(18) . . . . ?
Mn1 N1 C12 C13 -44(2) . . . . ?
Mn1 N1 C2 C1 -37.0(18) . . . . ?
Mn1 N1 C4 C5 -61(2) . . . . ?
Mn2 O1 C1 C2 162.1(12) . . . . ?
Mn2 O1 C1 C3 39.5(18) . . . . ?
Mn2 O6 C25 O7 -173(2) . . . . ?
Mn2 O6 C25 C24 3(4) . . . . ?
Mn2 N3 C26 C27 38(2) . . . . ?
Mn2 N3 C18 C19 52(2) . . . . ?
Mn2 N3 C3 C1 41.3(17) . . . . ?
Mn2 N4 C27 C26 -8(3) . . . . ?
Mn2 N4 C27 C28 174.9(19) . . . . ?
Mn2 N4 C31 C30 -172(2) . . . . ?
Na04 O5 C11 O4 -73(5) . . . . ?
Na04 O5 C11 C10 110(4) . . . . ?
O1 Mn1 O2 Mn1 156.5(14) . . . 10_556 ?
O1 C1 C2 N1 51(2) . . . . ?
O1 C1 C3 N3 -56(2) . . . . ?
O8 Mn1 O2 Mn1 -26.4(15) . . . 10_556 ?
O8 C32 C33 C34 175(3) . . . 10_556 ?
O8 C32 C33 C34 -7(4) . . . . ?
O8 C32 C33 C34 7(4) 10_556 . . 10_556 ?
O8 C32 C33 C34 -175(3) 10_556 . . . ?
O4 Mn1 O2 Mn1 66.1(15) . . . 10_556 ?
N2 Mn1 O2 Mn1 -111.2(15) . . . 10_556 ?
N2 C13 C12 N1 23(3) . . . . ?
N2 C13 C14 C15 2(4) . . . . ?
N2 C17 C16 C15 6(4) . . . . ?
N3 C26 C27 N4 -21(3) . . . . ?
N3 C26 C27 C28 156(2) . . . . ?
N3 C18 C19 C24 -89(4) . . . . ?
N3 C18 C19 C20 95(2) . . . . ?
N4 C27 C28 C29 -3(4) . . . . ?
C10 C9 C8 C7 -9(3) . . . . ?
C10 C5 C4 N1 87(2) . . . . ?
C10 C5 C6 C7 -3(3) . . . . ?
C32 C33 C34 C35 173(3) . . . . ?
C9 C10 C5 C4 172.4(18) . . . . ?
C9 C10 C5 C6 0(3) . . . . ?
C9 C10 C11 O4 142(2) . . . . ?
C9 C10 C11 O5 -41(3) . . . . ?
C9 C8 C7 C6 6(4) . . . . ?
C13 N2 C17 C16 -6(3) . . . . ?
C13 C14 C15 C16 -2(4) . . . . ?
C33 C34 C35 C36 8(5) . . . . ?
C5 C10 C9 C8 6(3) . . . . ?
C5 C10 C11 O4 -42(3) . . . . ?
C5 C10 C11 O5 135(2) . . . . ?
C11 C10 C9 C8 -177.7(19) . . . . ?
C11 C10 C5 C4 -3(3) . . . . ?
C11 C10 C5 C6 -175.7(18) . . . . ?
C8 C7 C6 C5 1(4) . . . . ?
C17 N2 C13 C12 -176.5(18) . . . . ?
C17 N2 C13 C14 2(3) . . . . ?
C26 N3 C18 C19 -73(2) . . . . ?
C26 N3 C3 C1 155.7(16) . . . . ?
C26 C27 C28 C29 180(2) . . . . ?
C12 N1 C2 C1 -155.0(16) . . . . ?
C12 N1 C4 C5 64(2) . . . . ?
C12 C13 C14 C15 -180(2) . . . . ?
C38 C38 O9 Mn2 0.0(11) 10_556 . . . ?
C38 C38 C39 C40 0.0(11) 10_556 . . . ?
C38 C38 C39 C40 0.0(11) 10_556 . . 10_556 ?
C38 C39 C40 C41 -166(4) 10_556 . . . ?
C38 C39 C40 C41 -166(4) . . . . ?
C27 N4 C31 C30 2(5) . . . . ?
C27 C28 C29 C30 5(4) . . . . ?
C2 N1 C12 C13 72(2) . . . . ?
C2 N1 C4 C5 -178.3(17) . . . . ?
C2 C1 C3 N3 -175.9(16) . . . . ?
C4 N1 C12 C13 -174.9(17) . . . . ?
C4 N1 C2 C1 88.2(19) . . . . ?
C4 C5 C6 C7 -175.4(19) . . . . ?
O9 C38 O9 Mn2 57(6) 10_556 . . . ?
O9 C38 O9 C38 0(100) 10_556 . . 10_556 ?
O9 C38 C39 C38 0(100) 10_556 . . 10_556 ?
O9 C38 C39 C38 0(100) . . . 10_556 ?
O9 C38 C39 C40 2(6) . . . 10_556 ?
O9 C38 C39 C40 149(5) 10_556 . . 10_556 ?
O9 C38 C39 C40 -149(5) . . . . ?
O9 C38 C39 C40 -2(6) 10_556 . . . ?
C14 C13 C12 N1 -154.9(19) . . . . ?
C14 C15 C16 C17 -1(4) . . . . ?
C18 N3 C26 C27 167.5(19) . . . . ?
C18 N3 C3 C1 -83.3(19) . . . . ?
C18 C19 C20 C21 175(2) . . . . ?
C6 C5 C4 N1 -101(2) . . . . ?
C3 N3 C26 C27 -73(2) . . . . ?
C3 N3 C18 C19 169(2) . . . . ?
C3 C1 C2 N1 172.8(16) . . . . ?
C22 C21 C20 C19 6(5) . . . . ?
C28 C29 C30 C31 -3(5) . . . . ?
C37 C36 C35 C34 -180(3) . . . . ?
C34 C33 C34 C35 -9(5) 10_556 . . . ?
C35 C36 C35 C34 -5(5) 10_556 . . . ?
C29 C30 C31 N4 -1(5) . . . . ?
C24 C19 C20 C21 -1(4) . . . . ?
C31 N4 C27 C26 177(2) . . . . ?
C31 N4 C27 C28 0(4) . . . . ?
O12 Cl1 O10 Na04 -118(3) . . . . ?
C39 C38 O9 Mn2 168.8(19) . . . . ?
C39 C38 O9 C38 0(100) . . . 10_556 ?
C39 C40 C41 C42 -20(4) . . . . ?
C40 C39 C40 C41 34(5) 10_556 . . . ?
C40 C41 C42 C43 -166(5) . . . . ?
C40 C41 C42 C41 -7(3) . . . 10_556 ?
O11 Cl1 O10 Na04 140(2) . . . . ?
C25 C24 C19 C18 4(5) . . . . ?
C25 C24 C19 C20 179(3) . . . . ?
C25 C24 C23 C22 179(3) . . . . ?
C19 C24 C25 O6 53(4) . . . . ?
C19 C24 C25 O7 -131(3) . . . . ?
C19 C24 C23 C22 -1(5) . . . . ?
C21 C22 C23 C24 7(6) . . . . ?
C23 C22 C21 C20 -9(6) . . . . ?
C23 C24 C25 O6 -128(4) . . . . ?
C23 C24 C25 O7 49(5) . . . . ?
C23 C24 C19 C18 -176(3) . . . . ?
C23 C24 C19 C20 -1(5) . . . . ?
O10 Cl1 O10 Na04 42(2) 10_556 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.649 1051.2 186.6 '12 CH3OH'
2 0.050 0.293 0.250 50.3 0.0 ?
3 -0.050 0.707 0.750 50.3 0.0 ?
4 0.333 0.667 -0.378 702.1 253.6 '24 H2O'
5 0.243 0.950 0.250 50.3 0.0 ?
6 0.293 0.243 0.750 50.3 0.0 ?
7 0.667 0.333 -0.110 702.1 253.7 '24 H2O'
8 0.707 0.757 0.250 50.3 0.0 ?
9 0.757 0.050 0.750 50.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_DIFF003_mn_p_tol_0m_a       
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: ...
;
_vrf_RINTA01_mn_p_tol_0m_a       
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE:The overall quality of the data was poor due to the highly sensitive 
and unstable nature of the crystals that rendered the crystal quality low. 
Crystals diffracted weakly and disintegrated during the data collection. 
Multiple attempts were made to grow better diffracting crystals, however, 
upon mounting, all yielded serious problems due to high instability of crystal. 
This resulted in weak diffraction and disorder in the solvent atom positions. 
These factors lead to the high Rint value.
;
_vrf_THETM01_mn_p_tol_0m_a       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:This alert is generated due to the data collection strategy using sine
(theta max) less than 0.55. However, the model is fully accurate despite this 
lower sin(theta max) value.
;
_vrf_PLAT020_mn_p_tol_0m_a       
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.287 Report
RESPONSE:The overall quality of the data was poor due to the highly sensitive 
and unstable nature of the crystals that rendered the crystal quality low. 
Crystals diffracted weakly and disintegrated during the data collection. Multiple 
attempts were made to grow better diffracting crystals, however, upon 
mounting, all yielded serious problems due to high instability of crystal. This 
resulted in weak diffraction and disorder in the solvent atom positions. These 
factors resulted in high Rint value.
;
_vrf_PLAT088_mn_p_tol_0m_a       
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.94 Note  
RESPONSE:This type of alert is generated due to poorly diffracting crystal.
;
_vrf_PLAT211_mn_p_tol_0m_a       
;
PROBLEM: ADP of Atom O10       is N.P.D. or (nearly) 2D .     Please Check 
RESPONSE:These type of alerts are generated because there is a big structure and 
large amount of disorder in the structure. Short contacts between disordered 
fragments are to be expected.
;
_vrf_PLAT213_mn_p_tol_0m_a       
;
PROBLEM: Atom C6              has ADP max/min Ratio .....        5.6 prolat
RESPONSE:These type of alerts are generated because there is a big structure and 
large amount of disorder in the structure. Short contacts between disordered 
fragments are to be expected.
;
_vrf_PLAT241_mn_p_tol_0m_a       
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O10 Check 
RESPONSE:These type of alerts are generated because there is a big structure and 
large amount of disorder in the structure. Short contacts between disordered 
fragments are to be expected.
;
_vrf_PLAT242_mn_p_tol_0m_a       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       Na04 Check 
RESPONSE:These type of alerts are generated because there is a big structure and 
large amount of disorder in the structure. Short contacts between disordered 
fragments are to be expected.
;
# end Validation Reply Form
