# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_anm01
_database_code_depnum_ccdc_archive 'CCDC 1848625'
loop_
_audit_author_name
_audit_author_address
'Frank Hampel'
;Lehrstuhl f?r Organische Chemie I
Germany
;
_audit_update_record             
;
2018-06-11 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2018-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H20 As), C12 H12 Mn N12 O6, 13.5(H2 O)'
_chemical_formula_sum            'C60 H79 As2 Mn N12 O19.50'
_chemical_formula_weight         1485.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H28 N12 O6 As Mn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
As As -0.9300 1.0051 '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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.0876(3)
_cell_length_b                   21.1132(2)
_cell_length_c                   29.7036(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13224.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17469
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      61.5530
_cell_measurement_theta_min      2.9740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6160
_exptl_crystal_recrystallization_method 'crystallized from H2O'
_exptl_crystal_size_max          0.1428
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.1202
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.795
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32460
_diffrn_reflns_point_group_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.614
_diffrn_reflns_theta_min         2.975
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   70.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega   63.00  152.00   1.0000    6.1150
omega____ theta____ kappa____ phi______ frames
    -       82.5931   45.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega   95.00  156.00   1.0000    6.1150
omega____ theta____ kappa____ phi______ frames
    -       82.5931  125.0000 -120.0000 61

#__ type_ start__ end____ width___ exp.time_
  4 omega   65.00  154.00   1.0000    6.1150
omega____ theta____ kappa____ phi______ frames
    -       82.5931   77.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00   98.00   1.0000    6.1150
omega____ theta____ kappa____ phi______ frames
    -       82.5931  -45.0000  120.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0299257000
_diffrn_orient_matrix_UB_12      0.0426437000
_diffrn_orient_matrix_UB_13      -0.0363330000
_diffrn_orient_matrix_UB_21      0.0666401000
_diffrn_orient_matrix_UB_22      0.0174686000
_diffrn_orient_matrix_UB_23      -0.0173030000
_diffrn_orient_matrix_UB_31      -0.0020255000
_diffrn_orient_matrix_UB_32      -0.0565056000
_diffrn_orient_matrix_UB_33      -0.0327502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   '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                8448
_reflns_number_total             9514
_reflns_odcompleteness_completeness 79.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         9514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²+10.9517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1215
_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 O(H,H) groups
2. Others
 Fixed Sof: O301(0.5) H30K(0.5) H30L(0.5)
3.a Free rotating group:
 O312(H31A,H31B), O313(H31C,H31D), O303(H30A,H30B), O309(H30C,H30D), O307(H30E,
 H30F), O302(H30G,H30H), O310(H31E,H31F), O308(H30I,H30J), O301(H30K,H30L),
 O306(H30M,H30N), O311(H31G,H31H), O304(H30O,H30P), O314(H31I,H31J), O305(H30Q,
 H30R)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116), C122(H122), C123(H123),
 C124(H124), C125(H125), C126(H126), C132(H132), C133(H133), C134(H134),
 C135(H135), C136(H136), C202(H202), C203(H203), C204(H204), C205(H205),
 C206(H206), C213(H213), C214(H214), C215(H215), C216(H216), C217(H217),
 C222(H222), C223(H223), C224(H224), C225(H225), C226(H226), C232(H232),
 C233(H233), C234(H234), C235(H235), C236(H236)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C101 C 0.21597(17) 0.79250(15) 0.57796(10) 0.0258(7) Uani 1 1 d . . . . .
C102 C 0.21958(18) 0.83810(15) 0.61174(11) 0.0292(8) Uani 1 1 d . . . . .
H102 H 0.2594 0.8555 0.6201 0.035 Uiso 1 1 calc R . . . .
C103 C 0.1645(2) 0.85794(16) 0.63315(11) 0.0338(8) Uani 1 1 d . . . . .
H103 H 0.1665 0.8890 0.6563 0.041 Uiso 1 1 calc R . . . .
C104 C 0.10659(19) 0.83219(16) 0.62064(12) 0.0339(8) Uani 1 1 d . . . . .
H104 H 0.0689 0.8461 0.6350 0.041 Uiso 1 1 calc R . . . .
C105 C 0.10326(18) 0.78631(17) 0.58730(12) 0.0335(8) Uani 1 1 d . . . . .
H105 H 0.0634 0.7687 0.5791 0.040 Uiso 1 1 calc R . . . .
C106 C 0.15822(17) 0.76615(15) 0.56597(11) 0.0274(7) Uani 1 1 d . . . . .
H106 H 0.1563 0.7345 0.5433 0.033 Uiso 1 1 calc R . . . .
C111 C 0.32852(17) 0.84342(15) 0.52186(11) 0.0274(7) Uani 1 1 d . . . . .
C112 C 0.2990(2) 0.86862(15) 0.48364(12) 0.0337(8) Uani 1 1 d . . . . .
H112 H 0.2627 0.8486 0.4711 0.040 Uiso 1 1 calc R . . . .
C113 C 0.3234(2) 0.92341(17) 0.46420(12) 0.0425(10) Uani 1 1 d . . . . .
H113 H 0.3043 0.9405 0.4379 0.051 Uiso 1 1 calc R . . . .
C114 C 0.3751(2) 0.95291(16) 0.48300(13) 0.0435(10) Uani 1 1 d . . . . .
H114 H 0.3915 0.9904 0.4696 0.052 Uiso 1 1 calc R . . . .
C115 C 0.4037(2) 0.92858(17) 0.52132(14) 0.0411(10) Uani 1 1 d . . . . .
H115 H 0.4391 0.9497 0.5342 0.049 Uiso 1 1 calc R . . . .
C116 C 0.38066(19) 0.87342(16) 0.54098(12) 0.0337(8) Uani 1 1 d . . . . .
H116 H 0.4003 0.8565 0.5671 0.040 Uiso 1 1 calc R . . . .
C121 C 0.35048(18) 0.73591(15) 0.59239(11) 0.0276(7) Uani 1 1 d . . . . .
C122 C 0.41266(18) 0.72342(16) 0.57955(12) 0.0324(8) Uani 1 1 d . . . . .
H122 H 0.4265 0.7328 0.5499 0.039 Uiso 1 1 calc R . . . .
C123 C 0.45427(19) 0.69706(17) 0.61060(12) 0.0378(9) Uani 1 1 d . . . . .
H123 H 0.4968 0.6882 0.6023 0.045 Uiso 1 1 calc R . . . .
C124 C 0.4333(2) 0.68377(17) 0.65383(12) 0.0365(9) Uani 1 1 d . . . . .
H124 H 0.4619 0.6662 0.6752 0.044 Uiso 1 1 calc R . . . .
C125 C 0.3713(2) 0.69581(15) 0.66620(12) 0.0346(8) Uani 1 1 d . . . . .
H125 H 0.3574 0.6860 0.6958 0.041 Uiso 1 1 calc R . . . .
C126 C 0.32945(19) 0.72206(15) 0.63559(11) 0.0299(8) Uani 1 1 d . . . . .
H126 H 0.2868 0.7305 0.6440 0.036 Uiso 1 1 calc R . . . .
C131 C 0.27679(17) 0.70590(15) 0.50459(10) 0.0258(7) Uani 1 1 d . . . . .
C132 C 0.31037(18) 0.64860(15) 0.50575(11) 0.0276(7) Uani 1 1 d . . . . .
H132 H 0.3427 0.6418 0.5275 0.033 Uiso 1 1 calc R . . . .
C133 C 0.29562(18) 0.60229(16) 0.47472(11) 0.0308(8) Uani 1 1 d . . . . .
H133 H 0.3179 0.5632 0.4753 0.037 Uiso 1 1 calc R . . . .
C134 C 0.24895(19) 0.61200(16) 0.44284(11) 0.0319(8) Uani 1 1 d . . . . .
H134 H 0.2392 0.5794 0.4219 0.038 Uiso 1 1 calc R . . . .
C135 C 0.21626(18) 0.66860(16) 0.44108(11) 0.0305(8) Uani 1 1 d . . . . .
H135 H 0.1844 0.6749 0.4189 0.037 Uiso 1 1 calc R . . . .
C136 C 0.23021(18) 0.71653(15) 0.47187(10) 0.0277(7) Uani 1 1 d . . . . .
H136 H 0.2084 0.7559 0.4707 0.033 Uiso 1 1 calc R . . . .
As1 As 0.29314(2) 0.76901(2) 0.54886(2) 0.02371(12) Uani 1 1 d . . . . .
C201 C 0.16517(19) 0.46124(15) 0.66250(10) 0.0285(8) Uani 1 1 d . . . . .
C202 C 0.1087(2) 0.43067(16) 0.65458(12) 0.0359(9) Uani 1 1 d . . . . .
H202 H 0.0785 0.4483 0.6344 0.043 Uiso 1 1 calc R . . . .
C203 C 0.0962(2) 0.37350(18) 0.67639(14) 0.0473(11) Uani 1 1 d . . . . .
H203 H 0.0571 0.3522 0.6714 0.057 Uiso 1 1 calc R . . . .
C204 C 0.1408(3) 0.34798(17) 0.70526(13) 0.0488(12) Uani 1 1 d . . . . .
H204 H 0.1322 0.3090 0.7200 0.059 Uiso 1 1 calc R . . . .
C205 C 0.1976(2) 0.37840(17) 0.71286(12) 0.0431(10) Uani 1 1 d . . . . .
H205 H 0.2278 0.3605 0.7329 0.052 Uiso 1 1 calc R . . . .
C206 C 0.2107(2) 0.43495(16) 0.69136(11) 0.0333(8) Uani 1 1 d . . . . .
H206 H 0.2501 0.4558 0.6961 0.040 Uiso 1 1 calc R . . . .
C212 C 0.12650(17) 0.56610(14) 0.59090(10) 0.0241(7) Uani 1 1 d . . . . .
C213 C 0.06344(18) 0.57030(15) 0.60334(11) 0.0293(8) Uani 1 1 d . . . . .
H213 H 0.0502 0.5564 0.6323 0.035 Uiso 1 1 calc R . . . .
C214 C 0.01942(19) 0.59504(16) 0.57315(12) 0.0342(8) Uani 1 1 d . . . . .
H214 H -0.0242 0.5973 0.5811 0.041 Uiso 1 1 calc R . . . .
C215 C 0.03986(18) 0.61656(16) 0.53120(11) 0.0326(8) Uani 1 1 d . . . . .
H215 H 0.0102 0.6346 0.5109 0.039 Uiso 1 1 calc R . . . .
C216 C 0.10226(18) 0.61188(15) 0.51899(11) 0.0298(8) Uani 1 1 d . . . . .
H216 H 0.1153 0.6260 0.4901 0.036 Uiso 1 1 calc R . . . .
C217 C 0.14651(18) 0.58679(14) 0.54840(10) 0.0270(7) Uani 1 1 d . . . . .
H217 H 0.1898 0.5836 0.5399 0.032 Uiso 1 1 calc R . . . .
C221 C 0.26600(17) 0.52392(14) 0.60340(10) 0.0249(7) Uani 1 1 d . . . . .
C222 C 0.32180(18) 0.55238(15) 0.61711(12) 0.0320(8) Uani 1 1 d . . . . .
H222 H 0.3219 0.5807 0.6419 0.038 Uiso 1 1 calc R . . . .
C223 C 0.37783(19) 0.53921(16) 0.59425(13) 0.0391(9) Uani 1 1 d . . . . .
H223 H 0.4162 0.5593 0.6032 0.047 Uiso 1 1 calc R . . . .
C224 C 0.37804(19) 0.49723(17) 0.55877(13) 0.0374(9) Uani 1 1 d . . . . .
H224 H 0.4166 0.4881 0.5435 0.045 Uiso 1 1 calc R . . . .
C225 C 0.3226(2) 0.46843(17) 0.54527(12) 0.0372(9) Uani 1 1 d . . . . .
H225 H 0.3232 0.4393 0.5209 0.045 Uiso 1 1 calc R . . . .
C226 C 0.26628(18) 0.48163(15) 0.56701(11) 0.0292(7) Uani 1 1 d . . . . .
H226 H 0.2280 0.4622 0.5574 0.035 Uiso 1 1 calc R . . . .
C231 C 0.19496(17) 0.60473(15) 0.67712(11) 0.0272(7) Uani 1 1 d . . . . .
C232 C 0.2288(2) 0.59599(18) 0.71711(12) 0.0431(10) Uani 1 1 d . . . . .
H232 H 0.2500 0.5571 0.7228 0.052 Uiso 1 1 calc R . . . .
C233 C 0.2312(3) 0.6447(2) 0.74832(13) 0.0514(12) Uani 1 1 d . . . . .
H233 H 0.2547 0.6392 0.7753 0.062 Uiso 1 1 calc R . . . .
C234 C 0.2001(2) 0.70078(19) 0.74078(13) 0.0435(10) Uani 1 1 d . . . . .
H234 H 0.2014 0.7334 0.7628 0.052 Uiso 1 1 calc R . . . .
C235 C 0.1672(2) 0.70982(17) 0.70146(13) 0.0424(10) Uani 1 1 d . . . . .
H235 H 0.1465 0.7491 0.6961 0.051 Uiso 1 1 calc R . . . .
C236 C 0.1640(2) 0.66195(16) 0.66944(11) 0.0330(8) Uani 1 1 d . . . . .
H236 H 0.1408 0.6682 0.6424 0.040 Uiso 1 1 calc R . . . .
As2 As 0.18786(2) 0.53906(2) 0.63360(2) 0.02301(12) Uani 1 1 d . . . . .
C1 C 0.44265(17) 0.59666(14) 0.43219(10) 0.0228(7) Uani 1 1 d . . . . .
C2 C 0.44953(17) 0.66869(14) 0.43407(10) 0.0237(7) Uani 1 1 d . . . . .
C3 C 0.49196(16) 0.61157(14) 0.27607(10) 0.0234(7) Uani 1 1 d . . . . .
C4 C 0.48612(17) 0.68344(14) 0.27649(10) 0.0230(7) Uani 1 1 d . . . . .
C5 C 0.27412(16) 0.60658(14) 0.32957(9) 0.0211(7) Uani 1 1 d . . . . .
C6 C 0.27315(16) 0.67749(13) 0.33797(9) 0.0196(6) Uani 1 1 d . . . . .
C7 C 0.46173(19) 0.49484(15) 0.35750(13) 0.0359(9) Uani 1 1 d . . . . .
H7A H 0.4648 0.4481 0.3564 0.043 Uiso 1 1 calc R . . . .
H7B H 0.5016 0.5111 0.3707 0.043 Uiso 1 1 calc R . . . .
C8 C 0.39322(19) 0.50178(14) 0.29292(11) 0.0299(8) Uani 1 1 d . . . . .
H8A H 0.3881 0.5226 0.2633 0.036 Uiso 1 1 calc R . . . .
H8B H 0.3923 0.4554 0.2879 0.036 Uiso 1 1 calc R . . . .
C9 C 0.35012(19) 0.49406(14) 0.36661(11) 0.0314(8) Uani 1 1 d . . . . .
H9A H 0.3150 0.5088 0.3861 0.038 Uiso 1 1 calc R . . . .
H9B H 0.3481 0.4472 0.3655 0.038 Uiso 1 1 calc R . . . .
C10 C 0.46914(18) 0.78463(15) 0.34804(11) 0.0301(8) Uani 1 1 d . . . . .
H10A H 0.5126 0.7678 0.3442 0.036 Uiso 1 1 calc R . . . .
H10B H 0.4723 0.8313 0.3500 0.036 Uiso 1 1 calc R . . . .
C11 C 0.3773(2) 0.78037(15) 0.39487(11) 0.0332(8) Uani 1 1 d . . . . .
H11A H 0.3761 0.8268 0.3993 0.040 Uiso 1 1 calc R . . . .
H11B H 0.3594 0.7605 0.4223 0.040 Uiso 1 1 calc R . . . .
C12 C 0.36624(19) 0.78773(14) 0.31449(11) 0.0312(8) Uani 1 1 d . . . . .
H12A H 0.3408 0.7725 0.2886 0.037 Uiso 1 1 calc R . . . .
H12B H 0.3645 0.8346 0.3144 0.037 Uiso 1 1 calc R . . . .
N1 N 0.40902(15) 0.51220(12) 0.38710(9) 0.0305(7) Uani 1 1 d . . . . .
N2 N 0.41056(15) 0.57919(12) 0.39531(9) 0.0285(7) Uani 1 1 d . . . . .
N3 N 0.44626(15) 0.69297(11) 0.39190(8) 0.0269(6) Uani 1 1 d . . . . .
N4 N 0.44334(15) 0.76058(12) 0.39026(9) 0.0290(7) Uani 1 1 d . . . . .
N5 N 0.45598(15) 0.51906(12) 0.31130(10) 0.0317(7) Uani 1 1 d . . . . .
N6 N 0.46204(15) 0.58658(12) 0.31146(9) 0.0299(7) Uani 1 1 d . . . . .
N7 N 0.43532(15) 0.70134(11) 0.30073(9) 0.0276(6) Uani 1 1 d . . . . .
N8 N 0.43168(15) 0.76820(11) 0.30803(9) 0.0281(6) Uani 1 1 d . . . . .
N9 N 0.33982(15) 0.51872(11) 0.32093(9) 0.0303(7) Uani 1 1 d . . . . .
N10 N 0.33303(15) 0.58615(11) 0.32321(9) 0.0278(6) Uani 1 1 d . . . . .
N11 N 0.32924(15) 0.69697(12) 0.35342(9) 0.0283(6) Uani 1 1 d . . . . .
N12 N 0.33673(15) 0.76435(11) 0.35657(10) 0.0309(7) Uani 1 1 d . . . . .
O1 O 0.46287(13) 0.56215(10) 0.46243(7) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.45967(13) 0.69673(10) 0.46952(7) 0.0315(6) Uani 1 1 d . . . . .
O3 O 0.52289(13) 0.58416(10) 0.24669(8) 0.0333(6) Uani 1 1 d . . . . .
O4 O 0.52314(13) 0.71748(10) 0.25528(8) 0.0346(6) Uani 1 1 d . . . . .
O5 O 0.22421(12) 0.57513(10) 0.32806(7) 0.0286(5) Uani 1 1 d . . . . .
O6 O 0.22462(12) 0.70948(10) 0.33257(7) 0.0272(5) Uani 1 1 d . . . . .
Mn1 Mn 0.40310(2) 0.64086(2) 0.34579(2) 0.01596(13) Uani 1 1 d . . . . .
O312 O 0.14009(16) 0.84796(13) 0.45304(9) 0.0465(7) Uani 1 1 d . . . . .
H31A H 0.1178 0.8147 0.4566 0.070 Uiso 1 1 d G . . . .
H31B H 0.1547 0.8488 0.4264 0.070 Uiso 1 1 d G . . . .
O313 O 0.03504(15) 0.92300(11) 0.45847(9) 0.0423(7) Uani 1 1 d . . . . .
H31C H 0.0425 0.9625 0.4582 0.063 Uiso 1 1 d G . . . .
H31D H 0.0692 0.9029 0.4637 0.063 Uiso 1 1 d G . . . .
O303 O 0.49343(17) 1.03432(12) 0.70576(9) 0.0521(8) Uani 1 1 d . . . . .
H30A H 0.4988 0.9998 0.7201 0.078 Uiso 1 1 d G . . . .
H30B H 0.4969 1.0653 0.7239 0.078 Uiso 1 1 d G . . . .
O309 O 0.21167(14) 0.83908(12) 0.37189(10) 0.0437(7) Uani 1 1 d . . . . .
H30C H 0.2308 0.8039 0.3687 0.066 Uiso 1 1 d G . . . .
H30D H 0.2354 0.8689 0.3625 0.066 Uiso 1 1 d G . . . .
O307 O 0.40993(13) 0.94261(11) 0.35378(9) 0.0359(6) Uani 1 1 d . . . . .
H30E H 0.4358 0.9474 0.3321 0.054 Uiso 1 1 d G . . . .
H30F H 0.4072 0.9770 0.3686 0.054 Uiso 1 1 d G . . . .
O302 O 0.52380(19) 0.64371(11) 0.74756(10) 0.0538(9) Uani 1 1 d . . . . .
H30G H 0.5525 0.6478 0.7277 0.081 Uiso 1 1 d G . . . .
H30H H 0.5140 0.6799 0.7580 0.081 Uiso 1 1 d G . . . .
O310 O 0.09227(15) 0.83202(13) 0.33110(11) 0.0486(7) Uani 1 1 d . . . . .
H31E H 0.1313 0.8384 0.3365 0.073 Uiso 1 1 d G . . . .
H31F H 0.0853 0.7924 0.3294 0.073 Uiso 1 1 d G . . . .
O308 O 0.28316(14) 0.93630(12) 0.33998(11) 0.0496(7) Uani 1 1 d . . . . .
H30I H 0.3234 0.9377 0.3411 0.074 Uiso 1 1 d G . . . .
H30J H 0.2690 0.9715 0.3303 0.074 Uiso 1 1 d G . . . .
O301 O 0.3831(4) 0.5826(4) 0.7330(3) 0.085(3) Uani 0.5 1 d . . P . .
H30K H 0.4213 0.5828 0.7421 0.128 Uiso 0.5 1 d G . P . .
H30L H 0.3750 0.5472 0.7206 0.128 Uiso 0.5 1 d G . P . .
O306 O 0.55634(14) 0.75211(12) 0.52602(8) 0.0391(6) Uani 1 1 d . . . . .
H30M H 0.5359 0.7753 0.5444 0.059 Uiso 1 1 d G . . . .
H30N H 0.5304 0.7329 0.5089 0.059 Uiso 1 1 d G . . . .
O311 O 0.11852(16) 0.55705(11) 0.39233(9) 0.0417(6) Uani 1 1 d . . . . .
H31G H 0.1402 0.5690 0.3697 0.063 Uiso 1 1 d G . . . .
H31H H 0.0929 0.5862 0.3999 0.063 Uiso 1 1 d G . . . .
O304 O 0.59027(13) 0.80274(13) 0.67473(8) 0.0383(6) Uani 1 1 d . . . . .
H30O H 0.5741 0.8084 0.7006 0.057 Uiso 1 1 d G . . . .
H30P H 0.6298 0.8105 0.6757 0.057 Uiso 1 1 d G . . . .
O314 O 0.1532(2) 0.9469(2) 0.74565(12) 0.0918(13) Uani 1 1 d . . . . .
H31I H 0.1502 0.9069 0.7482 0.138 Uiso 1 1 d G . . . .
H31J H 0.1697 0.9622 0.7694 0.138 Uiso 1 1 d G . . . .
O305 O 0.53453(16) 0.84341(13) 0.59309(9) 0.0474(7) Uani 1 1 d . . . . .
H30Q H 0.5409 0.8268 0.6195 0.071 Uiso 1 1 d G . . . .
H30R H 0.4984 0.8633 0.5930 0.071 Uiso 1 1 d G . . . .


_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
C101 C102 1.393(4) . ?
C101 C106 1.385(5) . ?
C101 As1 1.908(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.388(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.388(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.387(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.388(5) . ?
C106 H106 0.9500 . ?
C111 C112 1.400(5) . ?
C111 C116 1.390(5) . ?
C111 As1 1.915(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.392(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.375(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.387(6) . ?
C115 H115 0.9500 . ?
C115 C116 1.390(5) . ?
C116 H116 0.9500 . ?
C121 C122 1.391(5) . ?
C121 C126 1.389(5) . ?
C121 As1 1.903(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.389(5) . ?
C123 H123 0.9500 . ?
C123 C124 1.387(5) . ?
C124 H124 0.9500 . ?
C124 C125 1.383(6) . ?
C125 H125 0.9500 . ?
C125 C126 1.383(5) . ?
C126 H126 0.9500 . ?
C131 C132 1.402(5) . ?
C131 C136 1.400(5) . ?
C131 As1 1.903(3) . ?
C132 H132 0.9500 . ?
C132 C133 1.379(5) . ?
C133 H133 0.9500 . ?
C133 C134 1.381(5) . ?
C134 H134 0.9500 . ?
C134 C135 1.381(5) . ?
C135 H135 0.9500 . ?
C135 C136 1.395(5) . ?
C136 H136 0.9500 . ?
C201 C202 1.374(5) . ?
C201 C206 1.402(5) . ?
C201 As2 1.914(3) . ?
C202 H202 0.9500 . ?
C202 C203 1.395(5) . ?
C203 H203 0.9500 . ?
C203 C204 1.382(7) . ?
C204 H204 0.9500 . ?
C204 C205 1.379(7) . ?
C205 H205 0.9500 . ?
C205 C206 1.382(5) . ?
C206 H206 0.9500 . ?
C212 C213 1.383(5) . ?
C212 C217 1.401(4) . ?
C212 As2 1.900(3) . ?
C213 H213 0.9500 . ?
C213 C214 1.392(5) . ?
C214 H214 0.9500 . ?
C214 C215 1.395(5) . ?
C215 H215 0.9500 . ?
C215 C216 1.369(5) . ?
C216 H216 0.9500 . ?
C216 C217 1.384(5) . ?
C217 H217 0.9500 . ?
C221 C222 1.382(5) . ?
C221 C226 1.402(4) . ?
C221 As2 1.903(3) . ?
C222 H222 0.9500 . ?
C222 C223 1.391(6) . ?
C223 H223 0.9500 . ?
C223 C224 1.377(5) . ?
C224 H224 0.9500 . ?
C224 C225 1.377(6) . ?
C225 H225 0.9500 . ?
C225 C226 1.381(5) . ?
C226 H226 0.9500 . ?
C231 C232 1.398(5) . ?
C231 C236 1.392(5) . ?
C231 As2 1.901(3) . ?
C232 H232 0.9500 . ?
C232 C233 1.385(5) . ?
C233 H233 0.9500 . ?
C233 C234 1.372(6) . ?
C234 H234 0.9500 . ?
C234 C235 1.372(6) . ?
C235 H235 0.9500 . ?
C235 C236 1.390(5) . ?
C236 H236 0.9500 . ?
C1 C2 1.529(4) . ?
C1 N2 1.340(4) . ?
C1 O1 1.233(4) . ?
C2 N3 1.355(4) . ?
C2 O2 1.227(4) . ?
C3 C4 1.523(4) . ?
C3 N6 1.335(4) . ?
C3 O3 1.234(4) . ?
C4 N7 1.345(4) . ?
C4 O4 1.234(4) . ?
C5 C6 1.518(4) . ?
C5 N10 1.328(4) . ?
C5 O5 1.245(4) . ?
C6 N11 1.334(4) . ?
C6 O6 1.237(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N1 1.464(5) . ?
C7 N5 1.469(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N5 1.478(5) . ?
C8 N9 1.445(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 N1 1.435(5) . ?
C9 N9 1.470(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N4 1.458(4) . ?
C10 N8 1.469(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N4 1.461(5) . ?
C11 N12 1.462(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 N8 1.453(5) . ?
C12 N12 1.481(5) . ?
N1 N2 1.436(4) . ?
N2 Mn1 1.971(3) . ?
N3 N4 1.430(3) . ?
N3 Mn1 1.979(3) . ?
N5 N6 1.431(4) . ?
N6 Mn1 1.974(3) . ?
N7 N8 1.430(3) . ?
N7 Mn1 1.971(3) . ?
N9 N10 1.433(3) . ?
N10 Mn1 1.992(3) . ?
N11 N12 1.434(4) . ?
N11 Mn1 1.970(3) . ?
O312 H31A 0.8502 . ?
O312 H31B 0.8496 . ?
O313 H31C 0.8489 . ?
O313 H31D 0.8503 . ?
O303 H30A 0.8507 . ?
O303 H30B 0.8510 . ?
O309 H30C 0.8502 . ?
O309 H30D 0.8505 . ?
O307 H30E 0.8497 . ?
O307 H30F 0.8507 . ?
O302 H30G 0.8499 . ?
O302 H30H 0.8498 . ?
O310 H31E 0.8485 . ?
O310 H31F 0.8496 . ?
O308 H30I 0.8509 . ?
O308 H30J 0.8507 . ?
O301 H30K 0.8504 . ?
O301 H30L 0.8497 . ?
O306 H30M 0.8501 . ?
O306 H30N 0.8502 . ?
O311 H31G 0.8501 . ?
O311 H31H 0.8498 . ?
O304 H30O 0.8498 . ?
O304 H30P 0.8495 . ?
O314 H31I 0.8500 . ?
O314 H31J 0.8507 . ?
O305 H30Q 0.8693 . ?
O305 H30R 0.8702 . ?

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
C102 C101 As1 117.4(3) . . ?
C106 C101 C102 120.7(3) . . ?
C106 C101 As1 121.9(2) . . ?
C101 C102 H102 120.2 . . ?
C103 C102 C101 119.5(3) . . ?
C103 C102 H102 120.2 . . ?
C102 C103 H103 120.2 . . ?
C104 C103 C102 119.7(3) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 H104 119.7 . . ?
C105 C104 C103 120.6(3) . . ?
C105 C104 H104 119.7 . . ?
C104 C105 H105 120.1 . . ?
C104 C105 C106 119.9(3) . . ?
C106 C105 H105 120.1 . . ?
C101 C106 C105 119.6(3) . . ?
C101 C106 H106 120.2 . . ?
C105 C106 H106 120.2 . . ?
C112 C111 As1 118.6(3) . . ?
C116 C111 C112 120.7(3) . . ?
C116 C111 As1 120.7(3) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 C111 119.2(4) . . ?
C113 C112 H112 120.4 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.1(4) . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 119.6 . . ?
C113 C114 C115 120.7(3) . . ?
C115 C114 H114 119.6 . . ?
C114 C115 H115 119.9 . . ?
C114 C115 C116 120.2(4) . . ?
C116 C115 H115 119.9 . . ?
C111 C116 C115 119.1(4) . . ?
C111 C116 H116 120.4 . . ?
C115 C116 H116 120.4 . . ?
C122 C121 As1 118.8(2) . . ?
C126 C121 C122 121.0(3) . . ?
C126 C121 As1 120.1(3) . . ?
C121 C122 H122 120.3 . . ?
C123 C122 C121 119.3(3) . . ?
C123 C122 H122 120.3 . . ?
C122 C123 H123 120.2 . . ?
C124 C123 C122 119.6(4) . . ?
C124 C123 H123 120.2 . . ?
C123 C124 H124 119.6 . . ?
C125 C124 C123 120.7(3) . . ?
C125 C124 H124 119.6 . . ?
C124 C125 H125 119.9 . . ?
C124 C125 C126 120.2(3) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 H126 120.4 . . ?
C125 C126 C121 119.2(4) . . ?
C125 C126 H126 120.4 . . ?
C132 C131 As1 119.7(3) . . ?
C136 C131 C132 120.6(3) . . ?
C136 C131 As1 119.6(2) . . ?
C131 C132 H132 120.6 . . ?
C133 C132 C131 118.8(3) . . ?
C133 C132 H132 120.6 . . ?
C132 C133 H133 119.5 . . ?
C132 C133 C134 120.9(3) . . ?
C134 C133 H133 119.5 . . ?
C133 C134 H134 119.7 . . ?
C135 C134 C133 120.7(3) . . ?
C135 C134 H134 119.7 . . ?
C134 C135 H135 120.1 . . ?
C134 C135 C136 119.8(3) . . ?
C136 C135 H135 120.1 . . ?
C131 C136 H136 120.4 . . ?
C135 C136 C131 119.1(3) . . ?
C135 C136 H136 120.4 . . ?
C101 As1 C111 107.98(14) . . ?
C121 As1 C101 109.23(14) . . ?
C121 As1 C111 109.76(15) . . ?
C121 As1 C131 109.11(14) . . ?
C131 As1 C101 109.90(14) . . ?
C131 As1 C111 110.83(13) . . ?
C202 C201 C206 120.8(3) . . ?
C202 C201 As2 122.9(3) . . ?
C206 C201 As2 116.3(3) . . ?
C201 C202 H202 120.3 . . ?
C201 C202 C203 119.4(4) . . ?
C203 C202 H202 120.3 . . ?
C202 C203 H203 120.1 . . ?
C204 C203 C202 119.8(4) . . ?
C204 C203 H203 120.1 . . ?
C203 C204 H204 119.6 . . ?
C205 C204 C203 120.8(4) . . ?
C205 C204 H204 119.6 . . ?
C204 C205 H205 120.0 . . ?
C204 C205 C206 120.0(4) . . ?
C206 C205 H205 120.0 . . ?
C201 C206 H206 120.4 . . ?
C205 C206 C201 119.2(4) . . ?
C205 C206 H206 120.4 . . ?
C213 C212 C217 120.7(3) . . ?
C213 C212 As2 119.7(2) . . ?
C217 C212 As2 119.4(3) . . ?
C212 C213 H213 120.2 . . ?
C212 C213 C214 119.5(3) . . ?
C214 C213 H213 120.2 . . ?
C213 C214 H214 120.3 . . ?
C213 C214 C215 119.5(4) . . ?
C215 C214 H214 120.3 . . ?
C214 C215 H215 119.7 . . ?
C216 C215 C214 120.7(3) . . ?
C216 C215 H215 119.7 . . ?
C215 C216 H216 119.7 . . ?
C215 C216 C217 120.6(3) . . ?
C217 C216 H216 119.7 . . ?
C212 C217 H217 120.5 . . ?
C216 C217 C212 119.0(3) . . ?
C216 C217 H217 120.5 . . ?
C222 C221 C226 120.0(3) . . ?
C222 C221 As2 121.7(2) . . ?
C226 C221 As2 118.3(3) . . ?
C221 C222 H222 120.3 . . ?
C221 C222 C223 119.5(3) . . ?
C223 C222 H222 120.3 . . ?
C222 C223 H223 119.8 . . ?
C224 C223 C222 120.3(4) . . ?
C224 C223 H223 119.8 . . ?
C223 C224 H224 119.9 . . ?
C225 C224 C223 120.3(4) . . ?
C225 C224 H224 119.9 . . ?
C224 C225 H225 119.8 . . ?
C224 C225 C226 120.3(3) . . ?
C226 C225 H225 119.8 . . ?
C221 C226 H226 120.2 . . ?
C225 C226 C221 119.5(3) . . ?
C225 C226 H226 120.2 . . ?
C232 C231 As2 121.4(3) . . ?
C236 C231 C232 119.6(3) . . ?
C236 C231 As2 119.0(3) . . ?
C231 C232 H232 120.4 . . ?
C233 C232 C231 119.3(4) . . ?
C233 C232 H232 120.4 . . ?
C232 C233 H233 119.5 . . ?
C234 C233 C232 120.9(4) . . ?
C234 C233 H233 119.5 . . ?
C233 C234 H234 120.0 . . ?
C235 C234 C233 120.0(3) . . ?
C235 C234 H234 120.0 . . ?
C234 C235 H235 119.8 . . ?
C234 C235 C236 120.4(4) . . ?
C236 C235 H235 119.8 . . ?
C231 C236 H236 120.1 . . ?
C235 C236 C231 119.8(3) . . ?
C235 C236 H236 120.1 . . ?
C212 As2 C201 112.76(15) . . ?
C212 As2 C221 108.99(14) . . ?
C212 As2 C231 106.77(14) . . ?
C221 As2 C201 106.48(14) . . ?
C231 As2 C201 109.92(13) . . ?
C231 As2 C221 112.01(15) . . ?
N2 C1 C2 110.6(2) . . ?
O1 C1 C2 121.9(3) . . ?
O1 C1 N2 127.4(3) . . ?
N3 C2 C1 109.7(2) . . ?
O2 C2 C1 121.9(3) . . ?
O2 C2 N3 128.3(3) . . ?
N6 C3 C4 110.4(3) . . ?
O3 C3 C4 121.1(3) . . ?
O3 C3 N6 128.4(3) . . ?
N7 C4 C3 110.4(3) . . ?
O4 C4 C3 121.7(3) . . ?
O4 C4 N7 127.9(3) . . ?
N10 C5 C6 110.9(3) . . ?
O5 C5 C6 121.4(3) . . ?
O5 C5 N10 127.7(3) . . ?
N11 C6 C5 110.4(3) . . ?
O6 C6 C5 121.9(3) . . ?
O6 C6 N11 127.6(3) . . ?
H7A C7 H7B 107.6 . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
N1 C7 N5 114.3(3) . . ?
N5 C7 H7A 108.7 . . ?
N5 C7 H7B 108.7 . . ?
H8A C8 H8B 107.5 . . ?
N5 C8 H8A 108.5 . . ?
N5 C8 H8B 108.5 . . ?
N9 C8 H8A 108.5 . . ?
N9 C8 H8B 108.5 . . ?
N9 C8 N5 115.1(3) . . ?
H9A C9 H9B 107.5 . . ?
N1 C9 H9A 108.5 . . ?
N1 C9 H9B 108.5 . . ?
N1 C9 N9 115.2(3) . . ?
N9 C9 H9A 108.5 . . ?
N9 C9 H9B 108.5 . . ?
H10A C10 H10B 107.6 . . ?
N4 C10 H10A 108.7 . . ?
N4 C10 H10B 108.7 . . ?
N4 C10 N8 114.4(3) . . ?
N8 C10 H10A 108.7 . . ?
N8 C10 H10B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N4 C11 H11A 108.6 . . ?
N4 C11 H11B 108.6 . . ?
N4 C11 N12 114.7(3) . . ?
N12 C11 H11A 108.6 . . ?
N12 C11 H11B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N8 C12 H12A 108.6 . . ?
N8 C12 H12B 108.6 . . ?
N8 C12 N12 114.6(3) . . ?
N12 C12 H12A 108.6 . . ?
N12 C12 H12B 108.6 . . ?
C9 N1 C7 109.6(3) . . ?
C9 N1 N2 110.8(3) . . ?
N2 N1 C7 109.4(3) . . ?
C1 N2 N1 114.9(2) . . ?
C1 N2 Mn1 118.0(2) . . ?
N1 N2 Mn1 121.50(19) . . ?
C2 N3 N4 114.3(2) . . ?
C2 N3 Mn1 116.9(2) . . ?
N4 N3 Mn1 120.79(19) . . ?
C10 N4 C11 109.7(3) . . ?
N3 N4 C10 111.2(2) . . ?
N3 N4 C11 108.9(3) . . ?
C7 N5 C8 109.4(3) . . ?
N6 N5 C7 109.7(2) . . ?
N6 N5 C8 109.1(3) . . ?
C3 N6 N5 115.7(2) . . ?
C3 N6 Mn1 118.4(2) . . ?
N5 N6 Mn1 121.6(2) . . ?
C4 N7 N8 113.7(3) . . ?
C4 N7 Mn1 117.1(2) . . ?
N8 N7 Mn1 121.20(19) . . ?
C12 N8 C10 109.7(3) . . ?
N7 N8 C10 109.1(2) . . ?
N7 N8 C12 110.6(3) . . ?
C8 N9 C9 109.2(3) . . ?
N10 N9 C8 110.6(3) . . ?
N10 N9 C9 108.9(2) . . ?
C5 N10 N9 115.0(3) . . ?
C5 N10 Mn1 117.2(2) . . ?
N9 N10 Mn1 121.2(2) . . ?
C6 N11 N12 115.2(3) . . ?
C6 N11 Mn1 118.4(2) . . ?
N12 N11 Mn1 121.1(2) . . ?
C11 N12 C12 109.5(3) . . ?
N11 N12 C11 110.2(3) . . ?
N11 N12 C12 108.8(2) . . ?
N2 Mn1 N3 79.29(11) . . ?
N2 Mn1 N6 87.24(11) . . ?
N2 Mn1 N10 85.84(11) . . ?
N3 Mn1 N10 153.74(12) . . ?
N6 Mn1 N3 113.01(13) . . ?
N6 Mn1 N10 87.51(12) . . ?
N7 Mn1 N2 155.17(13) . . ?
N7 Mn1 N3 87.20(11) . . ?
N7 Mn1 N6 78.94(11) . . ?
N7 Mn1 N10 113.75(12) . . ?
N11 Mn1 N2 112.00(12) . . ?
N11 Mn1 N3 87.12(12) . . ?
N11 Mn1 N6 154.98(12) . . ?
N11 Mn1 N7 87.76(12) . . ?
N11 Mn1 N10 78.51(11) . . ?
H31A O312 H31B 109.4 . . ?
H31C O313 H31D 109.5 . . ?
H30A O303 H30B 109.4 . . ?
H30C O309 H30D 109.3 . . ?
H30E O307 H30F 109.5 . . ?
H30G O302 H30H 109.5 . . ?
H31E O310 H31F 109.5 . . ?
H30I O308 H30J 109.4 . . ?
H30K O301 H30L 109.5 . . ?
H30M O306 H30N 109.5 . . ?
H31G O311 H31H 109.5 . . ?
H30O O304 H30P 109.5 . . ?
H31I O314 H31J 109.6 . . ?
H30Q O305 H30R 109.5 . . ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 -14 -2 0.0600 1.5360 -13.5645 -1.8630 -0.5567 -0.1024 0.8244
-2 -2 -19 0.0557 -2.4658 -1.9551 -18.7578 0.6719 0.1261 0.7298
-1 14 3 0.0641 -1.4086 13.5083 2.6879 0.5205 0.0956 -0.8485
3 0 19 0.0607 2.7653 -0.1667 18.8737 -0.7756 -0.1452 -0.6143
10 -2 -12 0.0874 10.3808 -2.4712 -12.0725 0.0226 0.8575 0.5140
-4 -11 -10 0.0565 -4.0467 -11.1747 -9.6100 -0.0063 -0.2986 0.9544
-12 -1 9 0.0370 -11.9106 -0.9413 9.3971 -0.0251 -0.9728 -0.2304
9 10 4 0.0753 8.9350 10.0030 3.9158 0.0169 0.7024 -0.7116
12 5 -5 0.0679 12.2679 4.8924 -5.0522 0.0251 0.9904 -0.1358
-9 1 -15 0.0704 -9.0017 0.9998 -14.9989 0.8570 -0.3229 0.4530
9 -1 15 0.0704 9.0017 -0.9998 14.9989 -0.8570 0.3229 -0.4530

_olex2_date_sample_data_collection 2015-07-20
_olex2_date_sample_submission    1436911200
_olex2_exptl_crystal_mounting_method 'mounted on a loop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2009519'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Poni Petru Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2020-06-12 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 Mn N12 Na2 O10, 3(H2 O)'
_chemical_formula_sum            'C12 H26 Mn N12 Na2 O13'
_chemical_formula_weight         647.37

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9513(7)
_cell_length_b                   11.2457(8)
_cell_length_c                   11.7458(9)
_cell_angle_alpha                106.127(7)
_cell_angle_beta                 93.290(6)
_cell_angle_gamma                106.007(6)
_cell_volume                     1200.93(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      28.3530
_cell_measurement_theta_min      2.4340

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             666
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         204
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        1.1
_diffrn_reflns_number            8613
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4238
_reflns_number_gt                3607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+0.5447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4238
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.67899(4) 0.31945(3) 0.55543(3) 0.00985(11) Uani 1 1 d . . . . .
Na1 Na 1.18981(10) 0.29733(10) 0.74729(9) 0.0186(2) Uani 1 1 d . . . . .
Na2 Na 1.10574(10) 0.10000(10) 0.41283(8) 0.0179(2) Uani 1 1 d . . . . .
O1 O 0.96545(17) 0.12977(17) 0.55788(15) 0.0168(4) Uani 1 1 d . . . . .
O2 O 0.93929(18) 0.25957(18) 0.79311(15) 0.0212(4) Uani 1 1 d . . . . .
O3 O 0.81201(19) 0.59907(17) 0.39924(15) 0.0200(4) Uani 1 1 d . . . . .
O4 O 0.7638(2) 0.70957(17) 0.63686(15) 0.0208(4) Uani 1 1 d . . . . .
O5 O 0.32456(17) 0.04713(17) 0.35841(15) 0.0167(4) Uani 1 1 d . . . . .
O6 O 0.27542(17) 0.15883(16) 0.59219(15) 0.0154(4) Uani 1 1 d . . . . .
O1W O 1.1259(2) 0.7195(2) 0.98337(16) 0.0296(5) Uani 1 1 d . . . . .
H1O H 1.059207 0.735827 0.947967 0.044 Uiso 1 1 d R U . . .
H1P H 1.102728 0.706122 1.048358 0.044 Uiso 1 1 d R U . . .
O2W O 0.6514(2) 0.05405(19) 0.88688(17) 0.0297(5) Uani 1 1 d . . . . .
H2O H 0.648375 0.031316 0.813664 0.045 Uiso 1 1 d R U . . .
H2P H 0.719409 0.124179 0.915828 0.045 Uiso 1 1 d R U . . .
O3W O 0.90887(19) 0.79473(18) 0.89179(16) 0.0243(4) Uani 1 1 d . . . . .
H3O H 0.848509 0.733508 0.837625 0.036 Uiso 1 1 d R U . . .
H3P H 0.926213 0.864343 0.872302 0.036 Uiso 1 1 d R U . . .
O4W O 1.2152(2) 0.20407(19) 0.90047(16) 0.0263(5) Uani 1 1 d . . . . .
H4O H 1.281009 0.172231 0.912593 0.039 Uiso 1 1 d R U . . .
H4P H 1.174536 0.217730 0.962471 0.039 Uiso 1 1 d R U . . .
O5W O 1.2514(2) 0.52383(19) 0.86962(16) 0.0287(5) Uani 1 1 d . . . . .
H5O H 1.182154 0.551778 0.888739 0.043 Uiso 1 1 d R U . . .
H5P H 1.304214 0.561619 0.827659 0.043 Uiso 1 1 d R U . . .
O6W O 1.0319(2) -0.00018(19) 0.20310(16) 0.0272(5) Uani 1 1 d . . . . .
H6O H 1.076910 -0.055603 0.193427 0.033 Uiso 1 1 d R U . . .
H6P H 0.946441 -0.054410 0.189109 0.041 Uiso 1 1 d R U . . .
O7W O 0.4087(2) 0.1037(2) 0.96550(19) 0.0422(6) Uani 1 1 d . . . . .
H7O H 0.485895 0.095965 0.941561 0.063 Uiso 1 1 d R U . . .
H7P H 0.389797 0.064734 1.017871 0.063 Uiso 1 1 d R U . . .
N1 N 0.8445(2) 0.2624(2) 0.50743(17) 0.0128(4) Uani 1 1 d . . . . .
N2 N 0.7376(2) 0.2812(2) 0.70220(17) 0.0121(4) Uani 1 1 d . . . . .
N3 N 0.6956(2) 0.40322(19) 0.42733(17) 0.0125(4) Uani 1 1 d . . . . .
N4 N 0.7426(2) 0.50467(19) 0.65273(17) 0.0121(4) Uani 1 1 d . . . . .
N5 N 0.5612(2) 0.15827(19) 0.43441(17) 0.0125(4) Uani 1 1 d . . . . .
N6 N 0.4945(2) 0.30902(19) 0.61175(17) 0.0122(4) Uani 1 1 d . . . . .
N7 N 0.8579(2) 0.2129(2) 0.38479(18) 0.0138(5) Uani 1 1 d . . . . .
N8 N 0.7040(2) 0.3418(2) 0.81597(17) 0.0137(5) Uani 1 1 d . . . . .
N9 N 0.7197(2) 0.3364(2) 0.31223(17) 0.0144(5) Uani 1 1 d . . . . .
N10 N 0.7101(2) 0.5450(2) 0.77115(17) 0.0135(5) Uani 1 1 d . . . . .
N11 N 0.6004(2) 0.1150(2) 0.31884(18) 0.0140(5) Uani 1 1 d . . . . .
N12 N 0.4837(2) 0.3695(2) 0.73414(17) 0.0137(5) Uani 1 1 d . . . . .
C1 C 0.8956(2) 0.2072(2) 0.5807(2) 0.0125(5) Uani 1 1 d . . . . .
C2 C 0.8588(3) 0.2525(2) 0.7049(2) 0.0144(5) Uani 1 1 d . . . . .
C3 C 0.7577(2) 0.5330(2) 0.4619(2) 0.0140(5) Uani 1 1 d . . . . .
C4 C 0.7548(3) 0.5936(2) 0.5944(2) 0.0143(5) Uani 1 1 d . . . . .
C5 C 0.4208(3) 0.1253(2) 0.4372(2) 0.0132(5) Uani 1 1 d . . . . .
C6 C 0.3887(2) 0.2004(2) 0.5571(2) 0.0123(5) Uani 1 1 d . . . . .
C7 C 0.8577(3) 0.3093(2) 0.3234(2) 0.0154(5) Uani 1 1 d . . . . .
H7A H 0.881868 0.279032 0.243828 0.019 Uiso 1 1 calc R U . . .
H7B H 0.930336 0.389718 0.366570 0.019 Uiso 1 1 calc R U . . .
C8 C 0.7693(3) 0.4837(2) 0.8485(2) 0.0156(5) Uani 1 1 d . . . . .
H8A H 0.757784 0.522784 0.930528 0.019 Uiso 1 1 calc R U . . .
H8B H 0.869854 0.501813 0.844936 0.019 Uiso 1 1 calc R U . . .
C9 C 0.6060(3) 0.2144(2) 0.2580(2) 0.0159(6) Uani 1 1 d . . . . .
H9A H 0.617540 0.179048 0.175209 0.019 Uiso 1 1 calc R U . . .
H9B H 0.516414 0.232970 0.258175 0.019 Uiso 1 1 calc R U . . .
C10 C 0.5552(3) 0.5098(2) 0.7678(2) 0.0156(5) Uani 1 1 d . . . . .
H10A H 0.534549 0.550701 0.846263 0.019 Uiso 1 1 calc R U . . .
H10B H 0.516581 0.544636 0.711275 0.019 Uiso 1 1 calc R U . . .
C11 C 0.7386(3) 0.0931(2) 0.3272(2) 0.0148(5) Uani 1 1 d . . . . .
H11A H 0.755730 0.053036 0.247182 0.018 Uiso 1 1 calc R U . . .
H11B H 0.736124 0.032449 0.372401 0.018 Uiso 1 1 calc R U . . .
C12 C 0.5505(3) 0.3115(3) 0.8115(2) 0.0150(5) Uani 1 1 d . . . . .
H12A H 0.529460 0.341766 0.892182 0.018 Uiso 1 1 calc R U . . .
H12B H 0.508498 0.217833 0.782791 0.018 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N6 1.9708(19) . ?
Mn1 N5 1.971(2) . ?
Mn1 N3 1.977(2) . ?
Mn1 N4 1.978(2) . ?
Mn1 N2 1.9829(19) . ?
Mn1 N1 1.9831(19) . ?
Na1 O3 2.3327(19) 2_766 ?
Na1 O4W 2.354(2) . ?
Na1 O6 2.4091(19) 1_655 ?
Na1 O5W 2.436(2) . ?
Na1 O2 2.526(2) . ?
Na1 N12 2.837(2) 1_655 ?
Na1 O1 2.875(2) . ?
Na2 O1 2.2755(19) . ?
Na2 O6W 2.381(2) . ?
Na2 O4 2.421(2) 2_766 ?
Na2 O6 2.4348(19) 1_655 ?
Na2 O5 2.4832(18) 1_655 ?
Na2 O1 2.609(2) 2_756 ?
Na2 C6 2.952(3) 1_655 ?
Na2 C5 3.058(3) 1_655 ?
Na2 Na2 3.758(2) 2_756 ?
Na2 H6O 2.6303 . ?
O1 C1 1.240(3) . ?
O2 C2 1.243(3) . ?
O3 C3 1.231(3) . ?
O4 C4 1.235(3) . ?
O5 C5 1.236(3) . ?
O6 C6 1.237(3) . ?
O1W H1O 0.8513 . ?
O1W H1P 0.8506 . ?
O2W H2O 0.8225 . ?
O2W H2P 0.8521 . ?
O3W H3O 0.8511 . ?
O3W H3P 0.8512 . ?
O4W H4O 0.8513 . ?
O4W H4P 0.8505 . ?
O5W H5O 0.8500 . ?
O5W H5P 0.8499 . ?
O6W H6O 0.8500 . ?
O6W H6P 0.8743 . ?
O7W H7O 0.8513 . ?
O7W H7P 0.8505 . ?
N1 C1 1.343(3) . ?
N1 N7 1.421(3) . ?
N2 C2 1.333(3) . ?
N2 N8 1.426(3) . ?
N3 C3 1.349(3) . ?
N3 N9 1.422(3) . ?
N4 C4 1.345(3) . ?
N4 N10 1.423(3) . ?
N5 C5 1.348(3) . ?
N5 N11 1.425(3) . ?
N6 C6 1.338(3) . ?
N6 N12 1.434(3) . ?
N7 C7 1.460(3) . ?
N7 C11 1.484(3) . ?
N8 C12 1.465(3) . ?
N8 C8 1.474(3) . ?
N9 C9 1.464(3) . ?
N9 C7 1.493(3) . ?
N10 C8 1.469(3) . ?
N10 C10 1.478(3) . ?
N11 C11 1.465(3) . ?
N11 C9 1.475(3) . ?
N12 C10 1.468(3) . ?
N12 C12 1.481(3) . ?
C1 C2 1.508(3) . ?
C3 C4 1.522(3) . ?
C5 C6 1.529(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Mn1 N5 80.37(8) . . ?
N6 Mn1 N3 109.71(8) . . ?
N5 Mn1 N3 87.78(8) . . ?
N6 Mn1 N4 87.41(8) . . ?
N5 Mn1 N4 158.42(8) . . ?
N3 Mn1 N4 79.64(8) . . ?
N6 Mn1 N2 86.82(8) . . ?
N5 Mn1 N2 110.04(8) . . ?
N3 Mn1 N2 157.88(9) . . ?
N4 Mn1 N2 86.76(8) . . ?
N6 Mn1 N1 157.67(8) . . ?
N5 Mn1 N1 86.94(8) . . ?
N3 Mn1 N1 87.90(8) . . ?
N4 Mn1 N1 109.84(8) . . ?
N2 Mn1 N1 80.35(8) . . ?
O3 Na1 O4W 174.43(8) 2_766 . ?
O3 Na1 O6 80.26(6) 2_766 1_655 ?
O4W Na1 O6 99.01(7) . 1_655 ?
O3 Na1 O5W 78.70(7) 2_766 . ?
O4W Na1 O5W 98.72(7) . . ?
O6 Na1 O5W 139.97(8) 1_655 . ?
O3 Na1 O2 101.75(7) 2_766 . ?
O4W Na1 O2 83.13(7) . . ?
O6 Na1 O2 127.24(7) 1_655 . ?
O5W Na1 O2 90.36(7) . . ?
O3 Na1 N12 81.75(6) 2_766 1_655 ?
O4W Na1 N12 93.02(7) . 1_655 ?
O6 Na1 N12 61.78(6) 1_655 1_655 ?
O5W Na1 N12 81.71(7) . 1_655 ?
O2 Na1 N12 170.58(7) . 1_655 ?
O3 Na1 O1 72.84(6) 2_766 . ?
O4W Na1 O1 112.11(7) . . ?
O6 Na1 O1 68.58(6) 1_655 . ?
O5W Na1 O1 134.29(6) . . ?
O2 Na1 O1 62.25(6) . . ?
N12 Na1 O1 127.11(6) 1_655 . ?
O1 Na2 O6W 127.21(8) . . ?
O1 Na2 O4 117.20(7) . 2_766 ?
O6W Na2 O4 86.52(7) . 2_766 ?
O1 Na2 O6 79.11(6) . 1_655 ?
O6W Na2 O6 151.13(7) . 1_655 ?
O4 Na2 O6 90.99(7) 2_766 1_655 ?
O1 Na2 O5 145.95(7) . 1_655 ?
O6W Na2 O5 81.50(7) . 1_655 ?
O4 Na2 O5 77.92(6) 2_766 1_655 ?
O6 Na2 O5 69.88(6) 1_655 1_655 ?
O1 Na2 O1 79.63(6) . 2_756 ?
O6W Na2 O1 89.13(7) . 2_756 ?
O4 Na2 O1 161.31(7) 2_766 2_756 ?
O6 Na2 O1 84.10(6) 1_655 2_756 ?
O5 Na2 O1 83.46(6) 1_655 2_756 ?
O1 Na2 C6 101.36(7) . 1_655 ?
O6W Na2 C6 131.31(7) . 1_655 ?
O4 Na2 C6 72.40(7) 2_766 1_655 ?
O6 Na2 C6 24.19(6) 1_655 1_655 ?
O5 Na2 C6 51.80(6) 1_655 1_655 ?
O1 Na2 C6 97.32(6) 2_756 1_655 ?
O1 Na2 C5 129.43(7) . 1_655 ?
O6W Na2 C5 102.35(7) . 1_655 ?
O4 Na2 C5 70.10(7) 2_766 1_655 ?
O6 Na2 C5 50.33(6) 1_655 1_655 ?
O5 Na2 C5 22.91(6) 1_655 1_655 ?
O1 Na2 C5 93.18(6) 2_756 1_655 ?
C6 Na2 C5 29.42(6) 1_655 1_655 ?
O1 Na2 Na2 43.08(5) . 2_756 ?
O6W Na2 Na2 110.83(7) . 2_756 ?
O4 Na2 Na2 159.14(7) 2_766 2_756 ?
O6 Na2 Na2 79.29(5) 1_655 2_756 ?
O5 Na2 Na2 115.00(6) 1_655 2_756 ?
O1 Na2 Na2 36.55(4) 2_756 2_756 ?
C6 Na2 Na2 101.99(6) 1_655 2_756 ?
C5 Na2 Na2 115.03(6) 1_655 2_756 ?
O1 Na2 H6O 136.4 . . ?
O6W Na2 H6O 18.7 . . ?
O4 Na2 H6O 93.5 2_766 . ?
O6 Na2 H6O 133.7 1_655 . ?
O5 Na2 H6O 66.1 1_655 . ?
O1 Na2 H6O 77.3 2_756 . ?
C6 Na2 H6O 117.9 1_655 . ?
C5 Na2 H6O 88.5 1_655 . ?
Na2 Na2 H6O 106.6 2_756 . ?
C1 O1 Na2 128.84(16) . . ?
C1 O1 Na2 125.01(15) . 2_756 ?
Na2 O1 Na2 100.37(6) . 2_756 ?
C1 O1 Na1 91.83(15) . . ?
Na2 O1 Na1 96.01(6) . . ?
Na2 O1 Na1 107.56(6) 2_756 . ?
C2 O2 Na1 110.34(15) . . ?
C3 O3 Na1 154.87(17) . 2_766 ?
C4 O4 Na2 131.46(17) . 2_766 ?
C5 O5 Na2 105.64(15) . 1_455 ?
C6 O6 Na1 121.42(16) . 1_455 ?
C6 O6 Na2 102.02(14) . 1_455 ?
Na1 O6 Na2 105.23(7) 1_455 1_455 ?
H1O O1W H1P 109.4 . . ?
H2O O2W H2P 107.7 . . ?
H3O O3W H3P 109.5 . . ?
Na1 O4W H4O 125.4 . . ?
Na1 O4W H4P 122.8 . . ?
H4O O4W H4P 109.5 . . ?
Na1 O5W H5O 115.6 . . ?
Na1 O5W H5P 101.4 . . ?
H5O O5W H5P 115.7 . . ?
Na2 O6W H6O 97.4 . . ?
Na2 O6W H6P 110.6 . . ?
H6O O6W H6P 97.9 . . ?
H7O O7W H7P 109.4 . . ?
C1 N1 N7 114.95(18) . . ?
C1 N1 Mn1 114.72(16) . . ?
N7 N1 Mn1 121.24(14) . . ?
C2 N2 N8 115.38(19) . . ?
C2 N2 Mn1 115.33(16) . . ?
N8 N2 Mn1 121.76(13) . . ?
C3 N3 N9 114.3(2) . . ?
C3 N3 Mn1 116.53(16) . . ?
N9 N3 Mn1 120.13(14) . . ?
C4 N4 N10 114.25(19) . . ?
C4 N4 Mn1 117.54(16) . . ?
N10 N4 Mn1 121.21(15) . . ?
C5 N5 N11 114.7(2) . . ?
C5 N5 Mn1 116.93(16) . . ?
N11 N5 Mn1 121.23(15) . . ?
C6 N6 N12 114.2(2) . . ?
C6 N6 Mn1 116.47(16) . . ?
N12 N6 Mn1 121.76(15) . . ?
N1 N7 C7 110.40(18) . . ?
N1 N7 C11 109.28(18) . . ?
C7 N7 C11 109.71(18) . . ?
N2 N8 C12 110.03(19) . . ?
N2 N8 C8 109.42(18) . . ?
C12 N8 C8 109.74(18) . . ?
N3 N9 C9 111.09(19) . . ?
N3 N9 C7 109.37(17) . . ?
C9 N9 C7 109.77(19) . . ?
N4 N10 C8 110.91(17) . . ?
N4 N10 C10 109.49(18) . . ?
C8 N10 C10 109.51(19) . . ?
N5 N11 C11 111.33(18) . . ?
N5 N11 C9 108.89(17) . . ?
C11 N11 C9 109.26(19) . . ?
N6 N12 C10 109.94(18) . . ?
N6 N12 C12 108.86(17) . . ?
C10 N12 C12 109.82(19) . . ?
N6 N12 Na1 104.92(13) . 1_455 ?
C10 N12 Na1 115.41(13) . 1_455 ?
C12 N12 Na1 107.63(14) . 1_455 ?
O1 C1 N1 128.6(2) . . ?
O1 C1 C2 120.4(2) . . ?
N1 C1 C2 110.96(19) . . ?
O2 C2 N2 128.8(2) . . ?
O2 C2 C1 119.7(2) . . ?
N2 C2 C1 111.5(2) . . ?
O3 C3 N3 127.2(2) . . ?
O3 C3 C4 121.6(2) . . ?
N3 C3 C4 111.2(2) . . ?
O4 C4 N4 127.7(2) . . ?
O4 C4 C3 121.8(2) . . ?
N4 C4 C3 110.5(2) . . ?
O5 C5 N5 128.5(2) . . ?
O5 C5 C6 121.0(2) . . ?
N5 C5 C6 110.5(2) . . ?
O5 C5 Na2 51.45(12) . 1_455 ?
N5 C5 Na2 166.21(16) . 1_455 ?
C6 C5 Na2 71.45(12) . 1_455 ?
O6 C6 N6 128.0(2) . . ?
O6 C6 C5 120.2(2) . . ?
N6 C6 C5 111.8(2) . . ?
O6 C6 Na2 53.79(12) . 1_455 ?
N6 C6 Na2 143.49(15) . 1_455 ?
C5 C6 Na2 79.13(13) . 1_455 ?
N7 C7 N9 113.91(19) . . ?
N7 C7 H7A 108.8 . . ?
N9 C7 H7A 108.8 . . ?
N7 C7 H7B 108.8 . . ?
N9 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N10 C8 N8 114.0(2) . . ?
N10 C8 H8A 108.7 . . ?
N8 C8 H8A 108.7 . . ?
N10 C8 H8B 108.7 . . ?
N8 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N9 C9 N11 114.36(19) . . ?
N9 C9 H9A 108.7 . . ?
N11 C9 H9A 108.7 . . ?
N9 C9 H9B 108.7 . . ?
N11 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N12 C10 N10 114.28(18) . . ?
N12 C10 H10A 108.7 . . ?
N10 C10 H10A 108.7 . . ?
N12 C10 H10B 108.7 . . ?
N10 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N11 C11 N7 114.06(19) . . ?
N11 C11 H11A 108.7 . . ?
N7 C11 H11A 108.7 . . ?
N11 C11 H11B 108.7 . . ?
N7 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N8 C12 N12 114.35(19) . . ?
N8 C12 H12A 108.7 . . ?
N12 C12 H12A 108.7 . . ?
N8 C12 H12B 108.7 . . ?
N12 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?

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
C1 N1 N7 C7 -155.9(2) . . . . ?
Mn1 N1 N7 C7 58.8(2) . . . . ?
C1 N1 N7 C11 83.4(2) . . . . ?
Mn1 N1 N7 C11 -61.9(2) . . . . ?
C2 N2 N8 C12 -152.1(2) . . . . ?
Mn1 N2 N8 C12 59.6(2) . . . . ?
C2 N2 N8 C8 87.2(2) . . . . ?
Mn1 N2 N8 C8 -61.0(2) . . . . ?
C3 N3 N9 C9 -154.50(19) . . . . ?
Mn1 N3 N9 C9 59.5(2) . . . . ?
C3 N3 N9 C7 84.2(2) . . . . ?
Mn1 N3 N9 C7 -61.8(2) . . . . ?
C4 N4 N10 C8 -150.0(2) . . . . ?
Mn1 N4 N10 C8 60.0(2) . . . . ?
C4 N4 N10 C10 89.0(2) . . . . ?
Mn1 N4 N10 C10 -60.9(2) . . . . ?
C5 N5 N11 C11 -151.1(2) . . . . ?
Mn1 N5 N11 C11 59.4(2) . . . . ?
C5 N5 N11 C9 88.3(2) . . . . ?
Mn1 N5 N11 C9 -61.1(2) . . . . ?
C6 N6 N12 C10 -152.40(19) . . . . ?
Mn1 N6 N12 C10 59.0(2) . . . . ?
C6 N6 N12 C12 87.3(2) . . . . ?
Mn1 N6 N12 C12 -61.3(2) . . . . ?
C6 N6 N12 Na1 -27.72(19) . . . 1_455 ?
Mn1 N6 N12 Na1 -176.27(10) . . . 1_455 ?
Na2 O1 C1 N1 24.6(4) . . . . ?
Na2 O1 C1 N1 -123.2(2) 2_756 . . . ?
Na1 O1 C1 N1 123.8(3) . . . . ?
Na2 O1 C1 C2 -154.72(17) . . . . ?
Na2 O1 C1 C2 57.5(3) 2_756 . . . ?
Na1 O1 C1 C2 -55.5(2) . . . . ?
N7 N1 C1 O1 8.5(4) . . . . ?
Mn1 N1 C1 O1 156.0(2) . . . . ?
N7 N1 C1 C2 -172.2(2) . . . . ?
Mn1 N1 C1 C2 -24.6(3) . . . . ?
Na1 O2 C2 N2 -152.4(2) . . . . ?
Na1 O2 C2 C1 27.0(3) . . . . ?
N8 N2 C2 O2 7.8(4) . . . . ?
Mn1 N2 C2 O2 158.2(2) . . . . ?
N8 N2 C2 C1 -171.64(19) . . . . ?
Mn1 N2 C2 C1 -21.3(3) . . . . ?
O1 C1 C2 O2 29.8(4) . . . . ?
N1 C1 C2 O2 -149.7(2) . . . . ?
O1 C1 C2 N2 -150.7(2) . . . . ?
N1 C1 C2 N2 29.9(3) . . . . ?
Na1 O3 C3 N3 73.8(5) 2_766 . . . ?
Na1 O3 C3 C4 -106.6(4) 2_766 . . . ?
N9 N3 C3 O3 12.0(3) . . . . ?
Mn1 N3 C3 O3 159.3(2) . . . . ?
N9 N3 C3 C4 -167.60(17) . . . . ?
Mn1 N3 C3 C4 -20.3(2) . . . . ?
Na2 O4 C4 N4 144.8(2) 2_766 . . . ?
Na2 O4 C4 C3 -34.7(3) 2_766 . . . ?
N10 N4 C4 O4 12.7(4) . . . . ?
Mn1 N4 C4 O4 163.8(2) . . . . ?
N10 N4 C4 C3 -167.81(19) . . . . ?
Mn1 N4 C4 C3 -16.7(2) . . . . ?
O3 C3 C4 O4 23.3(4) . . . . ?
N3 C3 C4 O4 -157.0(2) . . . . ?
O3 C3 C4 N4 -156.2(2) . . . . ?
N3 C3 C4 N4 23.4(3) . . . . ?
Na2 O5 C5 N5 -162.3(2) 1_455 . . . ?
Na2 O5 C5 C6 17.5(2) 1_455 . . . ?
N11 N5 C5 O5 12.5(3) . . . . ?
Mn1 N5 C5 O5 163.3(2) . . . . ?
N11 N5 C5 C6 -167.42(18) . . . . ?
Mn1 N5 C5 C6 -16.6(2) . . . . ?
N11 N5 C5 Na2 -71.8(8) . . . 1_455 ?
Mn1 N5 C5 Na2 79.0(8) . . . 1_455 ?
Na1 O6 C6 N6 17.4(3) 1_455 . . . ?
Na2 O6 C6 N6 133.8(2) 1_455 . . . ?
Na1 O6 C6 C5 -162.25(15) 1_455 . . . ?
Na2 O6 C6 C5 -45.8(2) 1_455 . . . ?
Na1 O6 C6 Na2 -116.41(14) 1_455 . . 1_455 ?
N12 N6 C6 O6 12.3(3) . . . . ?
Mn1 N6 C6 O6 162.57(18) . . . . ?
N12 N6 C6 C5 -168.05(17) . . . . ?
Mn1 N6 C6 C5 -17.8(2) . . . . ?
N12 N6 C6 Na2 90.5(3) . . . 1_455 ?
Mn1 N6 C6 Na2 -119.3(2) . . . 1_455 ?
O5 C5 C6 O6 21.7(3) . . . . ?
N5 C5 C6 O6 -158.4(2) . . . . ?
Na2 C5 C6 O6 36.12(17) 1_455 . . . ?
O5 C5 C6 N6 -158.0(2) . . . . ?
N5 C5 C6 N6 21.9(3) . . . . ?
Na2 C5 C6 N6 -143.58(18) 1_455 . . . ?
O5 C5 C6 Na2 -14.4(2) . . . 1_455 ?
N5 C5 C6 Na2 165.51(17) . . . 1_455 ?
N1 N7 C7 N9 -67.5(2) . . . . ?
C11 N7 C7 N9 53.0(3) . . . . ?
N3 N9 C7 N7 69.3(3) . . . . ?
C9 N9 C7 N7 -52.8(3) . . . . ?
N4 N10 C8 N8 -66.9(3) . . . . ?
C10 N10 C8 N8 54.0(3) . . . . ?
N2 N8 C8 N10 66.8(2) . . . . ?
C12 N8 C8 N10 -54.1(3) . . . . ?
N3 N9 C9 N11 -67.8(2) . . . . ?
C7 N9 C9 N11 53.3(3) . . . . ?
N5 N11 C9 N9 67.5(2) . . . . ?
C11 N11 C9 N9 -54.2(3) . . . . ?
N6 N12 C10 N10 -67.1(2) . . . . ?
C12 N12 C10 N10 52.7(3) . . . . ?
Na1 N12 C10 N10 174.56(14) 1_455 . . . ?
N4 N10 C10 N12 68.2(2) . . . . ?
C8 N10 C10 N12 -53.6(3) . . . . ?
N5 N11 C11 N7 -66.0(3) . . . . ?
C9 N11 C11 N7 54.3(3) . . . . ?
N1 N7 C11 N11 66.7(2) . . . . ?
C7 N7 C11 N11 -54.4(3) . . . . ?
N2 N8 C12 N12 -67.3(2) . . . . ?
C8 N8 C12 N12 53.1(3) . . . . ?
N6 N12 C12 N8 67.8(3) . . . . ?
C10 N12 C12 N8 -52.6(3) . . . . ?
Na1 N12 C12 N8 -179.03(16) 1_455 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1O O3W 0.85 1.95 2.790(2) 170.6 . yes
O1W H1P O2 0.85 1.89 2.703(2) 159.5 2_767 yes
O1W H1P N8 0.85 2.69 3.160(3) 116.4 2_767 yes
O2W H2O O5 0.82 2.03 2.839(3) 165.9 2_656 yes
O2W H2O N11 0.82 2.67 3.140(3) 117.5 2_656 yes
O2W H2P O1W 0.85 2.00 2.839(3) 167.8 2_767 yes
O3W H3O O4 0.85 2.37 3.019(2) 132.9 . yes
O3W H3O N10 0.85 2.08 2.865(3) 152.2 . yes
O3W H3P O6W 0.85 1.93 2.772(3) 168.5 2_766 yes
O4W H4O O7W 0.85 1.82 2.660(2) 169.0 1_655 yes
O4W H4P O3W 0.85 1.97 2.795(3) 164.2 2_767 yes
O5W H5O O1W 0.85 2.14 2.875(3) 143.9 . yes
O5W H5P N9 0.85 2.29 2.967(3) 137.3 2_766 yes
O6W H6P O4W 0.87 1.96 2.789(3) 157.0 2_756 yes
O7W H7O O2W 0.85 1.93 2.777(3) 172.2 . yes
O7W H7P O2W 0.85 1.95 2.785(3) 168.7 2_657 yes
C8 H8A O5W 0.97 2.54 3.352(3) 140.7 2_767 yes
C11 H11B O6 0.97 2.28 3.198(3) 158.5 2_656 yes

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.081



