# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_Mn5L1
_database_code_depnum_ccdc_archive 'CCDC 1519689'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
#mh4312c
_audit_creation_date             2016-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
# start Validation Reply Form
_vrf_PLAT306_mh4312c             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2S Check 
RESPONSE: Lattice water molecules where it was not possible to locate and
refine the hydrogen atoms. All hydrogens are included in the sum formula
and values calculated from it.
;
_vrf_PLAT430_mh4312c             
;
PROBLEM: Short Inter D...A Contact  O3S    ..  O4S     ..       2.65 Ang.  
RESPONSE: Lattice water molecules which are likely hydrogen bonded but the
hydrogen atoms have not been located.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
(HNEt3)[Mn(III)5(mu3-O)2(CH3COO)4(L1)4].4CH3CN.4H2O
_chemical_formula_sum            'C62 H84 Mn5 N25 O22'
_chemical_formula_weight         1806.24
_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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1753(12)
_cell_length_b                   23.756(3)
_cell_length_c                   26.951(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.658(3)
_cell_angle_gamma                90
_cell_volume                     7757.0(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0486 before and 0.0427 after correction.
The Ratio of minimum to maximum transmission is 0.9055.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            117295
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.061
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         1.519
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11600
_reflns_number_total             13738
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.811
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         13738
_refine_ls_number_restraints     1097
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.046
_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)+(0.0400P)²+17.4740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          
;
One MeCN molecule has been modelled over 2 partially occupied sites
with occupancies refined competitively for the two parts. Distance
restraints were applied and isotropic adps retained for the 
nitrogen atoms and C of the minor component. Simiarly for O4s and
O5s lattice water molecules which were refined to sum to
an occupancy of 1 and are  approx 0.75 and 0.25 occupied respectively.
Hydrogen atoms for the NH2 groups were located from difference
Fourier maps and refined with distance restraints and Uiso=1.2U(eq) for N.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4A-H4AA = N4A-H4AB = N4C-H4CA = N4C-H4CB = N4B-H4BB = N4B-H4BA = N4D-H4DB =
 N4D-H4DA
 0.86 with sigma of 0.02
 O1S-H1SH = O1S-H1SG
 0.85 with sigma of 0.02
 N5SA-C5SC = N5SB-C5SD
 2.67 with sigma of 0.02
 C5SD-C5SB \\sim C5SA_$1-C5SC_$1
 with sigma of 0.02
 N5SB-C5SB \\sim N5SA_$1-C5SA_$1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N5SA)=Sof(C5SA)=Sof(C5SC)=1-FVAR(1)
 Sof(N5SB)=Sof(C5SB)=Sof(C5SD)=FVAR(1)
 Sof(O5S)=1-FVAR(2)
 Sof(O4S)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 N1S(H1S)
5.b Secondary CH2 refined with riding coordinates:
 C1SA(H1SA,H1SB), C1SB(H1SC,H1SD), C1SC(H1SE,H1SF)
5.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C7A(H7A), C8A(H8AA), C9A(H9A), C3B(H3B), C7B(H7B), C8B(H8BA),
 C9B(H9B), C3C(H3C), C7C(H7C), C8C(H8CA), C9C(H9C), C3D(H3D), C7D(H7D),
 C8D(H8D), C9D(H9D)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10A(H10A,
 H10B,H10C), C10B(H10D,H10E,H10F), C10C(H10G,H10H,H10I), C10D(H10J,H10K,H10L),
 C2SA(H2SA,H2SB,H2SC), C2SB(H2SD,H2SE,H2SF), C2SC(H2SG,H2SH,H2SI), C4S2(H4SA,
 H4SB,H4SC), C3S2(H3SA,H3SB,H3SC), C2S2(H2SJ,H2SK,H2SL)
;
_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
Mn1 Mn 0.26667(3) 0.31371(2) 0.72026(2) 0.00936(10) Uani 1 1 d . U . . .
Mn2 Mn 0.09860(3) 0.27972(2) 0.62369(2) 0.01124(10) Uani 1 1 d . U . . .
Mn3 Mn 0.30160(3) 0.36893(2) 0.61237(2) 0.01150(10) Uani 1 1 d . U . . .
Mn4 Mn 0.40672(3) 0.24749(2) 0.81070(2) 0.01050(10) Uani 1 1 d . U . . .
Mn5 Mn 0.25613(3) 0.35739(2) 0.83443(2) 0.01140(10) Uani 1 1 d . U . . .
O1 O 0.22281(15) 0.32065(8) 0.65186(7) 0.0114(4) Uani 1 1 d . U . . .
O2 O 0.30958(15) 0.30657(8) 0.78853(7) 0.0111(4) Uani 1 1 d . U . . .
O3 O 0.15999(16) 0.26587(8) 0.56012(7) 0.0165(4) Uani 1 1 d . U . . .
O4 O 0.33164(16) 0.29972(9) 0.56140(7) 0.0187(4) Uani 1 1 d . U . . .
O5 O 0.01653(16) 0.35902(8) 0.60024(7) 0.0164(4) Uani 1 1 d . U . . .
O6 O 0.16756(16) 0.39601(8) 0.57223(7) 0.0158(4) Uani 1 1 d . U . . .
O7 O 0.48930(16) 0.29198(8) 0.86392(7) 0.0152(4) Uani 1 1 d . U . . .
O8 O 0.42657(16) 0.38015(8) 0.86251(7) 0.0176(4) Uani 1 1 d . U . . .
O9 O 0.28733(16) 0.21553(8) 0.85823(7) 0.0161(4) Uani 1 1 d . U . . .
O10 O 0.23785(16) 0.30027(8) 0.88516(7) 0.0154(4) Uani 1 1 d . U . . .
C1 C 0.2560(2) 0.26781(12) 0.54488(10) 0.0159(6) Uani 1 1 d . U . . .
C2 C 0.2734(3) 0.22703(14) 0.50330(12) 0.0266(7) Uani 1 1 d . U . . .
H2A H 0.347252 0.232493 0.492587 0.040 Uiso 1 1 calc GR . . . .
H2B H 0.217798 0.233803 0.475086 0.040 Uiso 1 1 calc GR . . . .
H2C H 0.266362 0.188367 0.515266 0.040 Uiso 1 1 calc GR . . . .
C3 C 0.0662(2) 0.39740(12) 0.57951(10) 0.0158(6) Uani 1 1 d . U . . .
C4 C 0.0029(3) 0.44958(14) 0.56225(13) 0.0278(7) Uani 1 1 d . U . . .
H4A H -0.014676 0.471409 0.591292 0.042 Uiso 1 1 calc GR . . . .
H4B H -0.065654 0.438723 0.542430 0.042 Uiso 1 1 calc GR . . . .
H4C H 0.047905 0.472517 0.541797 0.042 Uiso 1 1 calc GR . . . .
C5 C 0.5014(2) 0.34450(12) 0.87120(10) 0.0160(6) Uani 1 1 d . U . . .
C6 C 0.6150(3) 0.36378(15) 0.89170(14) 0.0293(8) Uani 1 1 d . U . . .
H6A H 0.652756 0.333167 0.910853 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.608358 0.396398 0.913477 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.657502 0.374319 0.864100 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.2314(2) 0.24632(12) 0.88301(10) 0.0142(6) Uani 1 1 d . U . . .
C8 C 0.1487(2) 0.21986(13) 0.91413(12) 0.0214(7) Uani 1 1 d . U . . .
H8A H 0.182955 0.214165 0.948223 0.032 Uiso 1 1 calc GR . . . .
H8B H 0.124912 0.183490 0.899660 0.032 Uiso 1 1 calc GR . . . .
H8C H 0.084676 0.244736 0.914729 0.032 Uiso 1 1 calc GR . . . .
O5A O 0.20664(16) 0.41100(8) 0.87840(7) 0.0163(4) Uani 1 1 d . U . . .
O6A O 0.23200(18) 0.46086(9) 0.96421(8) 0.0240(5) Uani 1 1 d . U . . .
N1A N 0.09812(19) 0.31010(10) 0.73012(8) 0.0126(5) Uani 1 1 d . U . . .
N2A N 0.03112(19) 0.28777(10) 0.68985(8) 0.0134(5) Uani 1 1 d . U . . .
N3A N -0.0741(2) 0.30256(11) 0.75266(9) 0.0175(5) Uani 1 1 d . U . . .
N4A N -0.1593(2) 0.26169(12) 0.67781(10) 0.0219(6) Uani 1 1 d D U . . .
H4AA H -0.219(2) 0.2790(14) 0.6825(13) 0.026 Uiso 1 1 d DR . . . .
H4AB H -0.151(3) 0.2560(15) 0.6469(8) 0.026 Uiso 1 1 d DR . . . .
N5A N 0.07271(19) 0.34100(10) 0.81154(8) 0.0142(5) Uani 1 1 d . U . . .
C1A C 0.0316(2) 0.31788(12) 0.76558(10) 0.0130(6) Uani 1 1 d . U . . .
C2A C -0.0700(2) 0.28410(12) 0.70571(10) 0.0154(6) Uani 1 1 d . U . . .
C3A C 0.0022(2) 0.34977(12) 0.84351(11) 0.0174(6) Uani 1 1 d . U . . .
H3A H -0.071974 0.338732 0.834175 0.021 Uiso 1 1 calc R . . . .
C4A C 0.0262(2) 0.37499(12) 0.89237(11) 0.0181(6) Uani 1 1 d . U . . .
C5A C 0.1250(2) 0.40432(12) 0.90701(10) 0.0159(6) Uani 1 1 d . U . . .
C6A C 0.1360(2) 0.43162(13) 0.95434(11) 0.0195(6) Uani 1 1 d . U . . .
C7A C 0.0531(3) 0.42722(14) 0.98561(11) 0.0254(7) Uani 1 1 d . U . . .
H7A H 0.061607 0.444934 1.017357 0.030 Uiso 1 1 calc R . . . .
C8A C -0.0433(3) 0.39696(15) 0.97105(12) 0.0275(7) Uani 1 1 d . U . . .
H8AA H -0.099318 0.393825 0.993069 0.033 Uiso 1 1 calc R . . . .
C9A C -0.0571(3) 0.37185(14) 0.92511(11) 0.0231(7) Uani 1 1 d . U . . .
H9A H -0.123500 0.352105 0.915184 0.028 Uiso 1 1 calc R . . . .
C10A C 0.2512(3) 0.48680(16) 1.01221(13) 0.0342(8) Uani 1 1 d . U . . .
H10A H 0.323044 0.505729 1.015061 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.250657 0.457973 1.038201 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.192990 0.514444 1.016238 0.051 Uiso 1 1 calc GR . . . .
O5B O 0.50087(15) 0.18756(8) 0.82974(7) 0.0144(4) Uani 1 1 d . U . . .
O6B O 0.56736(17) 0.12913(9) 0.90792(8) 0.0199(4) Uani 1 1 d . U . . .
N1B N 0.42895(19) 0.31862(10) 0.70110(8) 0.0123(5) Uani 1 1 d . U . . .
N2B N 0.44096(19) 0.34627(10) 0.65630(8) 0.0135(5) Uani 1 1 d . U . . .
N3B N 0.6089(2) 0.31736(11) 0.68854(9) 0.0178(5) Uani 1 1 d . U . . .
N4B N 0.5946(2) 0.36844(13) 0.61179(10) 0.0251(6) Uani 1 1 d D U . . .
H4BA H 0.655(2) 0.3533(14) 0.6041(13) 0.030 Uiso 1 1 d DR . . . .
H4BB H 0.549(2) 0.3783(15) 0.5864(10) 0.030 Uiso 1 1 d DR . . . .
N5B N 0.54658(19) 0.27305(10) 0.76317(8) 0.0137(5) Uani 1 1 d . U . . .
C1B C 0.5304(2) 0.30330(12) 0.71848(10) 0.0134(6) Uani 1 1 d . U . . .
C2B C 0.5496(2) 0.34431(13) 0.65080(11) 0.0167(6) Uani 1 1 d . U . . .
C3B C 0.6480(2) 0.26311(12) 0.78097(10) 0.0155(6) Uani 1 1 d . U . . .
H3B H 0.705194 0.279226 0.764002 0.019 Uiso 1 1 calc R . . . .
C4B C 0.6800(2) 0.22949(12) 0.82446(10) 0.0150(6) Uani 1 1 d . U . . .
C5B C 0.6060(2) 0.19391(12) 0.84693(10) 0.0137(6) Uani 1 1 d . U . . .
C6B C 0.6456(2) 0.16190(12) 0.88915(10) 0.0162(6) Uani 1 1 d . U . . .
C7B C 0.7543(2) 0.16607(13) 0.90874(11) 0.0196(6) Uani 1 1 d . U . . .
H7B H 0.779344 0.145436 0.937867 0.023 Uiso 1 1 calc R . . . .
C8B C 0.8281(2) 0.20062(13) 0.88590(11) 0.0217(7) Uani 1 1 d . U . . .
H8BA H 0.903198 0.202815 0.899230 0.026 Uiso 1 1 calc R . . . .
C9B C 0.7919(2) 0.23120(13) 0.84432(11) 0.0193(6) Uani 1 1 d . U . . .
H9B H 0.842652 0.253869 0.828642 0.023 Uiso 1 1 calc R . . . .
C10B C 0.6036(3) 0.09369(14) 0.94870(12) 0.0265(7) Uani 1 1 d . U . . .
H10D H 0.658225 0.066900 0.938383 0.040 Uiso 1 1 calc GR . . . .
H10E H 0.540495 0.073053 0.959508 0.040 Uiso 1 1 calc GR . . . .
H10F H 0.637247 0.116652 0.976357 0.040 Uiso 1 1 calc GR . . . .
O5C O -0.02778(16) 0.24298(8) 0.59405(7) 0.0154(4) Uani 1 1 d . U . . .
O6C O -0.14099(17) 0.24916(9) 0.50188(8) 0.0211(5) Uani 1 1 d . U . . .
N1C N 0.26871(18) 0.22251(10) 0.71667(8) 0.0122(5) Uani 1 1 d . U . . .
N2C N 0.33437(19) 0.19787(10) 0.75563(8) 0.0131(5) Uani 1 1 d . U . . .
N3C N 0.2584(2) 0.12881(10) 0.70717(9) 0.0167(5) Uani 1 1 d . U . . .
N4C N 0.3791(2) 0.10297(11) 0.77825(10) 0.0270(6) Uani 1 1 d D U . . .
H4CA H 0.352(3) 0.0697(10) 0.7763(14) 0.032 Uiso 1 1 d DR . . . .
H4CB H 0.418(3) 0.1159(15) 0.8043(10) 0.032 Uiso 1 1 d DR . . . .
N5C N 0.15454(19) 0.19051(10) 0.64679(8) 0.0138(5) Uani 1 1 d . U . . .
C1C C 0.2267(2) 0.18009(12) 0.68931(10) 0.0128(6) Uani 1 1 d . U . . .
C2C C 0.3254(2) 0.14187(12) 0.74841(10) 0.0159(6) Uani 1 1 d . U . . .
C3C C 0.1203(2) 0.14770(12) 0.61995(10) 0.0170(6) Uani 1 1 d . U . . .
H3C H 0.148127 0.111657 0.629933 0.020 Uiso 1 1 calc R . . . .
C4C C 0.0427(2) 0.15075(12) 0.57583(10) 0.0171(6) Uani 1 1 d . U . . .
C5C C -0.0218(2) 0.19924(12) 0.56331(10) 0.0154(6) Uani 1 1 d . U . . .
C6C C -0.0846(2) 0.20005(13) 0.51661(11) 0.0189(6) Uani 1 1 d . U . . .
C7C C -0.0927(3) 0.15343(13) 0.48594(11) 0.0218(7) Uani 1 1 d . U . . .
H7C H -0.138403 0.154603 0.455280 0.026 Uiso 1 1 calc R . . . .
C8C C -0.0339(3) 0.10458(14) 0.49982(11) 0.0244(7) Uani 1 1 d . U . . .
H8CA H -0.040547 0.072174 0.479078 0.029 Uiso 1 1 calc R . . . .
C9C C 0.0340(3) 0.10377(13) 0.54404(11) 0.0228(7) Uani 1 1 d . U . . .
H9C H 0.075549 0.070857 0.553092 0.027 Uiso 1 1 calc R . . . .
C10C C -0.0718(3) 0.28700(14) 0.47614(12) 0.0241(7) Uani 1 1 d . U . . .
H10G H -0.048594 0.268185 0.446534 0.036 Uiso 1 1 calc GR . . . .
H10H H -0.006481 0.297264 0.498516 0.036 Uiso 1 1 calc GR . . . .
H10I H -0.113577 0.321050 0.466027 0.036 Uiso 1 1 calc GR . . . .
O5D O 0.38084(16) 0.41556(8) 0.57175(7) 0.0164(4) Uani 1 1 d . U . . .
O6D O 0.40159(17) 0.43684(9) 0.47696(7) 0.0225(5) Uani 1 1 d . U . . .
N1D N 0.26914(19) 0.40313(10) 0.73355(8) 0.0129(5) Uani 1 1 d . U . . .
N2D N 0.2566(2) 0.41902(10) 0.78251(8) 0.0151(5) Uani 1 1 d . U . . .
N3D N 0.2545(2) 0.49708(10) 0.73597(9) 0.0230(6) Uani 1 1 d . U . . .
N4D N 0.2418(4) 0.50782(13) 0.82291(12) 0.0463(10) Uani 1 1 d D U . . .
H4DA H 0.233(4) 0.5428(9) 0.8157(16) 0.056 Uiso 1 1 d DR . . . .
H4DB H 0.221(4) 0.4903(17) 0.8480(12) 0.056 Uiso 1 1 d DR . . . .
N5D N 0.28198(19) 0.44973(10) 0.65732(9) 0.0151(5) Uani 1 1 d . U . . .
C1D C 0.2669(2) 0.45050(12) 0.70803(10) 0.0148(6) Uani 1 1 d . U . . .
C2D C 0.2483(3) 0.47535(13) 0.78162(11) 0.0217(7) Uani 1 1 d . U . . .
C3D C 0.2790(2) 0.49775(12) 0.63473(11) 0.0176(6) Uani 1 1 d . U . . .
H3D H 0.263044 0.530034 0.653544 0.021 Uiso 1 1 calc R . . . .
C4D C 0.2980(2) 0.50637(12) 0.58337(11) 0.0180(6) Uani 1 1 d . U . . .
C5D C 0.3444(2) 0.46507(12) 0.55417(11) 0.0168(6) Uani 1 1 d . U . . .
C6D C 0.3572(2) 0.47881(13) 0.50360(11) 0.0186(6) Uani 1 1 d . U . . .
C7D C 0.3268(3) 0.53110(14) 0.48462(11) 0.0240(7) Uani 1 1 d . U . . .
H7D H 0.334883 0.539206 0.450654 0.029 Uiso 1 1 calc R . . . .
C8D C 0.2845(3) 0.57217(14) 0.51421(12) 0.0260(7) Uani 1 1 d . U . . .
H8D H 0.265734 0.608289 0.500814 0.031 Uiso 1 1 calc R . . . .
C9D C 0.2701(3) 0.56001(13) 0.56312(12) 0.0229(7) Uani 1 1 d . U . . .
H9D H 0.241048 0.587914 0.583447 0.027 Uiso 1 1 calc R . . . .
C10D C 0.4185(3) 0.44924(15) 0.42601(11) 0.0286(8) Uani 1 1 d . U . . .
H10J H 0.347088 0.456377 0.406935 0.043 Uiso 1 1 calc GR . . . .
H10K H 0.454441 0.417130 0.411489 0.043 Uiso 1 1 calc GR . . . .
H10L H 0.465393 0.482643 0.424905 0.043 Uiso 1 1 calc GR . . . .
N1S N 0.5883(3) 0.58329(15) 0.75189(13) 0.0442(8) Uani 1 1 d . U . . .
H1S H 0.612111 0.566638 0.785308 0.053 Uiso 1 1 calc R . . . .
C1SA C 0.5175(4) 0.5392(2) 0.7228(2) 0.0685(14) Uani 1 1 d . U . . .
H1SA H 0.517190 0.546662 0.686626 0.082 Uiso 1 1 calc R . . . .
H1SB H 0.440553 0.542152 0.731459 0.082 Uiso 1 1 calc R . . . .
C2SA C 0.5606(4) 0.4792(2) 0.7342(2) 0.0795(18) Uani 1 1 d . U . . .
H2SA H 0.519839 0.452545 0.711529 0.119 Uiso 1 1 calc GR . . . .
H2SB H 0.549956 0.469526 0.768715 0.119 Uiso 1 1 calc GR . . . .
H2SC H 0.639295 0.477441 0.729518 0.119 Uiso 1 1 calc GR . . . .
C1SB C 0.5177(4) 0.6336(2) 0.76072(17) 0.0565(12) Uani 1 1 d . U . . .
H1SC H 0.564803 0.662446 0.778710 0.068 Uiso 1 1 calc R . . . .
H1SD H 0.461453 0.621979 0.782838 0.068 Uiso 1 1 calc R . . . .
C2SB C 0.4592(4) 0.6603(2) 0.71455(16) 0.0540(12) Uani 1 1 d . U . . .
H2SD H 0.416940 0.631543 0.694821 0.081 Uiso 1 1 calc GR . . . .
H2SE H 0.513795 0.677053 0.694570 0.081 Uiso 1 1 calc GR . . . .
H2SF H 0.409023 0.689639 0.724318 0.081 Uiso 1 1 calc GR . . . .
C1SC C 0.6908(4) 0.5971(2) 0.72831(19) 0.0633(13) Uani 1 1 d . U . . .
H1SE H 0.671995 0.623880 0.700665 0.076 Uiso 1 1 calc R . . . .
H1SF H 0.718769 0.562238 0.713748 0.076 Uiso 1 1 calc R . . . .
C2SC C 0.7807(4) 0.6219(2) 0.76316(18) 0.0656(14) Uani 1 1 d . U . . .
H2SG H 0.848266 0.624738 0.746338 0.098 Uiso 1 1 calc GR . . . .
H2SH H 0.794254 0.597742 0.792617 0.098 Uiso 1 1 calc GR . . . .
H2SI H 0.758630 0.659459 0.773419 0.098 Uiso 1 1 calc GR . . . .
N4S N 0.7333(3) 0.14163(17) 0.59640(13) 0.0504(9) Uani 1 1 d . U . . .
C4S1 C 0.6850(3) 0.17149(18) 0.56879(16) 0.0421(9) Uani 1 1 d . U . . .
C4S2 C 0.6239(4) 0.2086(2) 0.53360(19) 0.0570(12) Uani 1 1 d . U . . .
H4SA H 0.628057 0.247228 0.546479 0.086 Uiso 1 1 calc GR . . . .
H4SB H 0.546589 0.196637 0.528850 0.086 Uiso 1 1 calc GR . . . .
H4SC H 0.655769 0.207188 0.501613 0.086 Uiso 1 1 calc GR . . . .
N3S N 0.3885(3) 0.11017(17) 0.59208(13) 0.0542(10) Uani 1 1 d . U . . .
C3S1 C 0.4283(3) 0.14583(18) 0.61626(15) 0.0397(9) Uani 1 1 d . U . . .
C3S2 C 0.4783(4) 0.19069(19) 0.64721(17) 0.0488(11) Uani 1 1 d . U . . .
H3SA H 0.447160 0.226926 0.635503 0.073 Uiso 1 1 calc GR . . . .
H3SB H 0.558183 0.190828 0.645186 0.073 Uiso 1 1 calc GR . . . .
H3SC H 0.463233 0.184636 0.681873 0.073 Uiso 1 1 calc GR . . . .
N2S N 0.8022(4) 0.4428(2) 0.80768(19) 0.0859(15) Uani 1 1 d . U . . .
C2S1 C 0.8552(4) 0.4746(2) 0.83294(18) 0.0605(13) Uani 1 1 d . U . . .
C2S2 C 0.9203(4) 0.5128(2) 0.8653(2) 0.0647(14) Uani 1 1 d . U . . .
H2SJ H 0.980703 0.527902 0.847816 0.097 Uiso 1 1 calc GR . . . .
H2SK H 0.950785 0.492677 0.895280 0.097 Uiso 1 1 calc GR . . . .
H2SL H 0.873578 0.543814 0.874825 0.097 Uiso 1 1 calc GR . . . .
N5SA N 0.8146(10) 0.5060(5) 0.6509(4) 0.035(3) Uiso 0.324(10) 1 d D U P A 2
C5SA C 0.823(3) 0.4622(9) 0.6666(11) 0.118(11) Uiso 0.324(10) 1 d D U P A 2
C5SC C 0.8565(11) 0.4115(5) 0.6910(5) 0.046(4) Uiso 0.324(10) 1 d D U P A 2
O1S O -0.20570(19) 0.33088(10) 0.57206(9) 0.0256(5) Uiso 1 1 d D U . . .
H1SG H -0.194(3) 0.3002(11) 0.5568(14) 0.047(12) Uiso 1 1 d D . . . .
H1SH H -0.144(2) 0.3465(18) 0.5836(16) 0.061(14) Uiso 1 1 d D . . . .
N5SB N 0.8497(9) 0.5163(4) 0.6604(4) 0.094(3) Uiso 0.676(10) 1 d D U P A 1
C5SB C 0.8852(8) 0.4760(3) 0.6792(3) 0.054(3) Uani 0.676(10) 1 d D U P A 1
C5SD C 0.9578(6) 0.4369(3) 0.7075(2) 0.059(2) Uani 0.676(10) 1 d D U P A 1
O2S O 0.4997(2) 0.32733(13) 0.49900(10) 0.0456(7) Uani 1 1 d . U . . .
O4S O 0.4702(4) 0.49271(15) 0.87845(16) 0.0388(15) Uiso 0.752(14) 1 d . U P B 1
O5S O 0.4232(16) 0.4871(6) 0.8977(7) 0.068(6) Uiso 0.248(14) 1 d . U P B 2
O3S O 0.6347(3) 0.55420(15) 0.84994(13) 0.0636(9) Uiso 1 1 d . 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 O1 1.8751(18) . ?
Mn1 O2 1.8702(18) . ?
Mn1 N1A 2.097(2) . ?
Mn1 N1B 2.094(2) . ?
Mn1 N1C 2.169(2) . ?
Mn1 N1D 2.154(2) . ?
Mn2 O1 1.8927(19) . ?
Mn2 O3 1.963(2) . ?
Mn2 O5 2.196(2) . ?
Mn2 N2A 2.044(2) . ?
Mn2 O5C 1.8776(19) . ?
Mn2 N5C 2.293(2) . ?
Mn3 O1 1.8894(18) . ?
Mn3 O4 2.196(2) . ?
Mn3 O6 1.9747(19) . ?
Mn3 N2B 2.043(2) . ?
Mn3 O5D 1.8880(19) . ?
Mn3 N5D 2.295(2) . ?
Mn4 O2 1.8937(18) . ?
Mn4 O7 1.9750(19) . ?
Mn4 O9 2.167(2) . ?
Mn4 O5B 1.8677(19) . ?
Mn4 N5B 2.311(2) . ?
Mn4 N2C 2.027(2) . ?
Mn5 O2 1.8894(19) . ?
Mn5 O8 2.205(2) . ?
Mn5 O10 1.9545(19) . ?
Mn5 O5A 1.8789(19) . ?
Mn5 N5A 2.291(2) . ?
Mn5 N2D 2.026(2) . ?
O3 C1 1.277(3) . ?
O4 C1 1.241(4) . ?
O5 C3 1.255(4) . ?
O6 C3 1.269(3) . ?
O7 C5 1.269(4) . ?
O8 C5 1.249(4) . ?
O9 C7 1.239(3) . ?
O10 C7 1.285(3) . ?
C1 C2 1.512(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.509(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.508(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.509(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O5A C5A 1.326(3) . ?
O6A C6A 1.363(4) . ?
O6A C10A 1.431(4) . ?
N1A N2A 1.396(3) . ?
N1A C1A 1.325(4) . ?
N2A C2A 1.346(4) . ?
N3A C1A 1.350(4) . ?
N3A C2A 1.345(4) . ?
N4A H4AA 0.851(18) . ?
N4A H4AB 0.860(18) . ?
N4A C2A 1.367(4) . ?
N5A C1A 1.401(4) . ?
N5A C3A 1.292(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.450(4) . ?
C4A C5A 1.412(4) . ?
C4A C9A 1.410(4) . ?
C5A C6A 1.426(4) . ?
C6A C7A 1.382(4) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.399(5) . ?
C8A H8AA 0.9500 . ?
C8A C9A 1.370(4) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
O5B C5B 1.326(3) . ?
O6B C6B 1.365(4) . ?
O6B C10B 1.420(3) . ?
N1B N2B 1.395(3) . ?
N1B C1B 1.328(4) . ?
N2B C2B 1.347(4) . ?
N3B C1B 1.352(4) . ?
N3B C2B 1.349(4) . ?
N4B H4BA 0.861(18) . ?
N4B H4BB 0.871(18) . ?
N4B C2B 1.359(4) . ?
N5B C1B 1.400(4) . ?
N5B C3B 1.302(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.440(4) . ?
C4B C5B 1.415(4) . ?
C4B C9B 1.414(4) . ?
C5B C6B 1.413(4) . ?
C6B C7B 1.379(4) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.403(4) . ?
C8B H8BA 0.9500 . ?
C8B C9B 1.371(4) . ?
C9B H9B 0.9500 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
O5C C5C 1.335(3) . ?
O6C C6C 1.391(4) . ?
O6C C10C 1.454(4) . ?
N1C N2C 1.385(3) . ?
N1C C1C 1.322(4) . ?
N2C C2C 1.347(4) . ?
N3C C1C 1.352(4) . ?
N3C C2C 1.349(4) . ?
N4C H4CA 0.855(19) . ?
N4C H4CB 0.866(19) . ?
N4C C2C 1.351(4) . ?
N5C C1C 1.395(4) . ?
N5C C3C 1.293(4) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.446(4) . ?
C4C C5C 1.416(4) . ?
C4C C9C 1.404(4) . ?
C5C C6C 1.407(4) . ?
C6C C7C 1.380(4) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.395(5) . ?
C8C H8CA 0.9500 . ?
C8C C9C 1.382(4) . ?
C9C H9C 0.9500 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
O5D C5D 1.328(3) . ?
O6D C6D 1.370(4) . ?
O6D C10D 1.439(4) . ?
N1D N2D 1.395(3) . ?
N1D C1D 1.318(4) . ?
N2D C2D 1.342(4) . ?
N3D C1D 1.355(4) . ?
N3D C2D 1.343(4) . ?
N4D H4DA 0.856(19) . ?
N4D H4DB 0.854(19) . ?
N4D C2D 1.363(4) . ?
N5D C1D 1.397(4) . ?
N5D C3D 1.292(4) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.440(4) . ?
C4D C5D 1.410(4) . ?
C4D C9D 1.414(4) . ?
C5D C6D 1.425(4) . ?
C6D C7D 1.380(4) . ?
C7D H7D 0.9500 . ?
C7D C8D 1.391(5) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.378(4) . ?
C9D H9D 0.9500 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
N1S H1S 1.0000 . ?
N1S C1SA 1.524(6) . ?
N1S C1SB 1.504(5) . ?
N1S C1SC 1.491(6) . ?
C1SA H1SA 0.9900 . ?
C1SA H1SB 0.9900 . ?
C1SA C2SA 1.538(7) . ?
C2SA H2SA 0.9800 . ?
C2SA H2SB 0.9800 . ?
C2SA H2SC 0.9800 . ?
C1SB H1SC 0.9900 . ?
C1SB H1SD 0.9900 . ?
C1SB C2SB 1.511(6) . ?
C2SB H2SD 0.9800 . ?
C2SB H2SE 0.9800 . ?
C2SB H2SF 0.9800 . ?
C1SC H1SE 0.9900 . ?
C1SC H1SF 0.9900 . ?
C1SC C2SC 1.492(7) . ?
C2SC H2SG 0.9800 . ?
C2SC H2SH 0.9800 . ?
C2SC H2SI 0.9800 . ?
N4S C4S1 1.148(5) . ?
C4S1 C4S2 1.446(6) . ?
C4S2 H4SA 0.9800 . ?
C4S2 H4SB 0.9800 . ?
C4S2 H4SC 0.9800 . ?
N3S C3S1 1.147(5) . ?
C3S1 C3S2 1.450(6) . ?
C3S2 H3SA 0.9800 . ?
C3S2 H3SB 0.9800 . ?
C3S2 H3SC 0.9800 . ?
N2S C2S1 1.169(7) . ?
C2S1 C2S2 1.440(7) . ?
C2S2 H2SJ 0.9800 . ?
C2S2 H2SK 0.9800 . ?
C2S2 H2SL 0.9800 . ?
N5SA C5SA 1.123(15) . ?
C5SA C5SC 1.412(16) . ?
O1S H1SG 0.855(19) . ?
O1S H1SH 0.872(19) . ?
N5SB C5SB 1.147(9) . ?
C5SB C5SD 1.446(9) . ?

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 N1A 86.60(8) . . ?
O1 Mn1 N1B 86.38(8) . . ?
O1 Mn1 N1C 92.71(8) . . ?
O1 Mn1 N1D 94.29(8) . . ?
O2 Mn1 O1 179.64(9) . . ?
O2 Mn1 N1A 93.07(8) . . ?
O2 Mn1 N1B 93.94(8) . . ?
O2 Mn1 N1C 87.13(8) . . ?
O2 Mn1 N1D 85.87(8) . . ?
N1A Mn1 N1C 88.88(9) . . ?
N1A Mn1 N1D 90.98(9) . . ?
N1B Mn1 N1A 172.99(9) . . ?
N1B Mn1 N1C 91.68(9) . . ?
N1B Mn1 N1D 89.32(9) . . ?
N1D Mn1 N1C 172.98(9) . . ?
O1 Mn2 O3 94.49(8) . . ?
O1 Mn2 O5 89.87(8) . . ?
O1 Mn2 N2A 88.63(9) . . ?
O1 Mn2 N5C 99.31(8) . . ?
O3 Mn2 O5 95.40(8) . . ?
O3 Mn2 N2A 175.59(9) . . ?
O3 Mn2 N5C 87.34(8) . . ?
O5 Mn2 N5C 170.21(8) . . ?
N2A Mn2 O5 87.72(8) . . ?
N2A Mn2 N5C 89.08(9) . . ?
O5C Mn2 O1 176.70(9) . . ?
O5C Mn2 O3 85.25(8) . . ?
O5C Mn2 O5 86.89(8) . . ?
O5C Mn2 N2A 91.82(9) . . ?
O5C Mn2 N5C 83.97(8) . . ?
O1 Mn3 O4 91.32(8) . . ?
O1 Mn3 O6 93.92(8) . . ?
O1 Mn3 N2B 87.27(8) . . ?
O1 Mn3 N5D 97.20(8) . . ?
O4 Mn3 N5D 171.43(8) . . ?
O6 Mn3 O4 94.64(8) . . ?
O6 Mn3 N2B 176.00(9) . . ?
O6 Mn3 N5D 83.87(8) . . ?
N2B Mn3 O4 89.15(9) . . ?
N2B Mn3 N5D 92.19(9) . . ?
O5D Mn3 O1 178.47(9) . . ?
O5D Mn3 O4 87.16(8) . . ?
O5D Mn3 O6 86.17(8) . . ?
O5D Mn3 N2B 92.74(9) . . ?
O5D Mn3 N5D 84.32(9) . . ?
O2 Mn4 O7 95.16(8) . . ?
O2 Mn4 O9 90.66(8) . . ?
O2 Mn4 N5B 95.85(8) . . ?
O2 Mn4 N2C 89.27(9) . . ?
O7 Mn4 O9 94.66(8) . . ?
O7 Mn4 N5B 84.94(8) . . ?
O7 Mn4 N2C 174.93(9) . . ?
O9 Mn4 N5B 173.48(8) . . ?
O5B Mn4 O2 177.36(8) . . ?
O5B Mn4 O7 87.34(8) . . ?
O5B Mn4 O9 89.99(8) . . ?
O5B Mn4 N5B 83.50(8) . . ?
O5B Mn4 N2C 88.19(9) . . ?
N2C Mn4 O9 87.74(9) . . ?
N2C Mn4 N5B 92.16(9) . . ?
O2 Mn5 O8 90.47(8) . . ?
O2 Mn5 O10 94.86(8) . . ?
O2 Mn5 N5A 96.01(8) . . ?
O2 Mn5 N2D 89.14(9) . . ?
O8 Mn5 N5A 173.52(8) . . ?
O10 Mn5 O8 95.64(8) . . ?
O10 Mn5 N5A 83.98(8) . . ?
O10 Mn5 N2D 173.36(9) . . ?
O5A Mn5 O2 176.99(9) . . ?
O5A Mn5 O8 88.09(8) . . ?
O5A Mn5 O10 87.92(8) . . ?
O5A Mn5 N5A 85.43(9) . . ?
O5A Mn5 N2D 88.21(9) . . ?
N2D Mn5 O8 89.61(9) . . ?
N2D Mn5 N5A 90.34(9) . . ?
Mn1 O1 Mn2 119.21(10) . . ?
Mn1 O1 Mn3 119.73(10) . . ?
Mn3 O1 Mn2 121.06(10) . . ?
Mn1 O2 Mn4 118.87(10) . . ?
Mn1 O2 Mn5 120.35(10) . . ?
Mn5 O2 Mn4 120.78(9) . . ?
C1 O3 Mn2 135.54(18) . . ?
C1 O4 Mn3 121.19(18) . . ?
C3 O5 Mn2 121.72(18) . . ?
C3 O6 Mn3 133.44(18) . . ?
C5 O7 Mn4 132.95(18) . . ?
C5 O8 Mn5 122.85(18) . . ?
C7 O9 Mn4 123.25(18) . . ?
C7 O10 Mn5 132.18(18) . . ?
O3 C1 C2 114.5(3) . . ?
O4 C1 O3 125.3(3) . . ?
O4 C1 C2 120.2(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O5 C3 O6 124.6(3) . . ?
O5 C3 C4 118.7(3) . . ?
O6 C3 C4 116.6(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O7 C5 C6 116.3(3) . . ?
O8 C5 O7 124.5(3) . . ?
O8 C5 C6 119.2(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O9 C7 O10 125.4(3) . . ?
O9 C7 C8 119.1(3) . . ?
O10 C7 C8 115.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5A O5A Mn5 126.21(18) . . ?
C6A O6A C10A 117.2(2) . . ?
N2A N1A Mn1 114.90(16) . . ?
C1A N1A Mn1 139.54(19) . . ?
C1A N1A N2A 105.2(2) . . ?
N1A N2A Mn2 117.33(17) . . ?
C2A N2A Mn2 136.89(19) . . ?
C2A N2A N1A 105.1(2) . . ?
C2A N3A C1A 102.0(2) . . ?
H4AA N4A H4AB 114(3) . . ?
C2A N4A H4AA 112(2) . . ?
C2A N4A H4AB 115(2) . . ?
C1A N5A Mn5 123.93(18) . . ?
C3A N5A Mn5 119.17(19) . . ?
C3A N5A C1A 116.7(2) . . ?
N1A C1A N3A 114.3(2) . . ?
N1A C1A N5A 120.1(2) . . ?
N3A C1A N5A 125.6(2) . . ?
N2A C2A N4A 123.6(3) . . ?
N3A C2A N2A 113.4(2) . . ?
N3A C2A N4A 122.9(3) . . ?
N5A C3A H3A 117.1 . . ?
N5A C3A C4A 125.8(3) . . ?
C4A C3A H3A 117.1 . . ?
C5A C4A C3A 123.2(3) . . ?
C9A C4A C3A 116.9(3) . . ?
C9A C4A C5A 119.8(3) . . ?
O5A C5A C4A 124.3(3) . . ?
O5A C5A C6A 117.1(3) . . ?
C4A C5A C6A 118.5(3) . . ?
O6A C6A C5A 114.2(3) . . ?
O6A C6A C7A 125.7(3) . . ?
C7A C6A C5A 120.1(3) . . ?
C6A C7A H7A 119.6 . . ?
C6A C7A C8A 120.7(3) . . ?
C8A C7A H7A 119.6 . . ?
C7A C8A H8AA 119.9 . . ?
C9A C8A C7A 120.1(3) . . ?
C9A C8A H8AA 119.9 . . ?
C4A C9A H9A 119.6 . . ?
C8A C9A C4A 120.7(3) . . ?
C8A C9A H9A 119.6 . . ?
O6A C10A H10A 109.5 . . ?
O6A C10A H10B 109.5 . . ?
O6A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C5B O5B Mn4 123.67(17) . . ?
C6B O6B C10B 116.7(2) . . ?
N2B N1B Mn1 114.93(16) . . ?
C1B N1B Mn1 139.94(19) . . ?
C1B N1B N2B 105.1(2) . . ?
N1B N2B Mn3 118.28(17) . . ?
C2B N2B Mn3 135.58(19) . . ?
C2B N2B N1B 105.5(2) . . ?
C2B N3B C1B 102.1(2) . . ?
H4BA N4B H4BB 115(3) . . ?
C2B N4B H4BA 115(2) . . ?
C2B N4B H4BB 117(2) . . ?
C1B N5B Mn4 124.27(18) . . ?
C3B N5B Mn4 118.20(18) . . ?
C3B N5B C1B 117.3(2) . . ?
N1B C1B N3B 114.2(2) . . ?
N1B C1B N5B 119.4(2) . . ?
N3B C1B N5B 126.4(2) . . ?
N2B C2B N3B 113.1(2) . . ?
N2B C2B N4B 123.1(3) . . ?
N3B C2B N4B 123.9(3) . . ?
N5B C3B H3B 117.6 . . ?
N5B C3B C4B 124.8(3) . . ?
C4B C3B H3B 117.6 . . ?
C5B C4B C3B 123.2(3) . . ?
C9B C4B C3B 117.8(3) . . ?
C9B C4B C5B 119.1(3) . . ?
O5B C5B C4B 123.5(2) . . ?
O5B C5B C6B 117.5(3) . . ?
C6B C5B C4B 119.0(3) . . ?
O6B C6B C5B 114.2(2) . . ?
O6B C6B C7B 125.3(3) . . ?
C7B C6B C5B 120.5(3) . . ?
C6B C7B H7B 119.8 . . ?
C6B C7B C8B 120.4(3) . . ?
C8B C7B H7B 119.8 . . ?
C7B C8B H8BA 120.0 . . ?
C9B C8B C7B 120.0(3) . . ?
C9B C8B H8BA 120.0 . . ?
C4B C9B H9B 119.5 . . ?
C8B C9B C4B 121.0(3) . . ?
C8B C9B H9B 119.5 . . ?
O6B C10B H10D 109.5 . . ?
O6B C10B H10E 109.5 . . ?
O6B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C5C O5C Mn2 122.24(17) . . ?
C6C O6C C10C 111.2(2) . . ?
N2C N1C Mn1 113.37(16) . . ?
C1C N1C Mn1 141.35(19) . . ?
C1C N1C N2C 105.3(2) . . ?
N1C N2C Mn4 119.06(17) . . ?
C2C N2C Mn4 134.68(19) . . ?
C2C N2C N1C 106.0(2) . . ?
C2C N3C C1C 102.4(2) . . ?
H4CA N4C H4CB 124(4) . . ?
C2C N4C H4CA 116(3) . . ?
C2C N4C H4CB 116(3) . . ?
C1C N5C Mn2 122.20(18) . . ?
C3C N5C Mn2 120.27(19) . . ?
C3C N5C C1C 117.5(2) . . ?
N1C C1C N3C 114.0(2) . . ?
N1C C1C N5C 120.0(2) . . ?
N3C C1C N5C 125.9(2) . . ?
N2C C2C N3C 112.4(2) . . ?
N2C C2C N4C 124.2(3) . . ?
N3C C2C N4C 123.5(3) . . ?
N5C C3C H3C 117.6 . . ?
N5C C3C C4C 124.7(3) . . ?
C4C C3C H3C 117.6 . . ?
C5C C4C C3C 122.6(3) . . ?
C9C C4C C3C 117.8(3) . . ?
C9C C4C C5C 119.6(3) . . ?
O5C C5C C4C 123.2(2) . . ?
O5C C5C C6C 119.1(3) . . ?
C6C C5C C4C 117.7(3) . . ?
O6C C6C C5C 118.4(3) . . ?
C7C C6C O6C 119.9(3) . . ?
C7C C6C C5C 121.7(3) . . ?
C6C C7C H7C 119.9 . . ?
C6C C7C C8C 120.2(3) . . ?
C8C C7C H7C 119.9 . . ?
C7C C8C H8CA 120.3 . . ?
C9C C8C C7C 119.4(3) . . ?
C9C C8C H8CA 120.3 . . ?
C4C C9C H9C 119.4 . . ?
C8C C9C C4C 121.2(3) . . ?
C8C C9C H9C 119.4 . . ?
O6C C10C H10G 109.5 . . ?
O6C C10C H10H 109.5 . . ?
O6C C10C H10I 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C5D O5D Mn3 123.71(18) . . ?
C6D O6D C10D 116.9(2) . . ?
N2D N1D Mn1 115.02(16) . . ?
C1D N1D Mn1 139.14(19) . . ?
C1D N1D N2D 105.3(2) . . ?
N1D N2D Mn5 117.76(17) . . ?
C2D N2D Mn5 136.7(2) . . ?
C2D N2D N1D 105.5(2) . . ?
C2D N3D C1D 102.4(2) . . ?
H4DA N4D H4DB 128(4) . . ?
C2D N4D H4DA 112(3) . . ?
C2D N4D H4DB 115(3) . . ?
C1D N5D Mn3 123.91(18) . . ?
C3D N5D Mn3 119.30(19) . . ?
C3D N5D C1D 116.7(2) . . ?
N1D C1D N3D 113.9(2) . . ?
N1D C1D N5D 120.1(3) . . ?
N3D C1D N5D 125.9(3) . . ?
N2D C2D N3D 112.9(3) . . ?
N2D C2D N4D 124.1(3) . . ?
N3D C2D N4D 122.9(3) . . ?
N5D C3D H3D 117.3 . . ?
N5D C3D C4D 125.4(3) . . ?
C4D C3D H3D 117.3 . . ?
C5D C4D C3D 123.3(3) . . ?
C5D C4D C9D 120.4(3) . . ?
C9D C4D C3D 116.3(3) . . ?
O5D C5D C4D 123.7(3) . . ?
O5D C5D C6D 118.7(3) . . ?
C4D C5D C6D 117.5(3) . . ?
O6D C6D C5D 114.9(3) . . ?
O6D C6D C7D 124.5(3) . . ?
C7D C6D C5D 120.7(3) . . ?
C6D C7D H7D 119.3 . . ?
C6D C7D C8D 121.3(3) . . ?
C8D C7D H7D 119.3 . . ?
C7D C8D H8D 120.3 . . ?
C9D C8D C7D 119.4(3) . . ?
C9D C8D H8D 120.3 . . ?
C4D C9D H9D 119.7 . . ?
C8D C9D C4D 120.6(3) . . ?
C8D C9D H9D 119.7 . . ?
O6D C10D H10J 109.5 . . ?
O6D C10D H10K 109.5 . . ?
O6D C10D H10L 109.5 . . ?
H10J C10D H10K 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C1SA N1S H1S 106.9 . . ?
C1SB N1S H1S 106.9 . . ?
C1SB N1S C1SA 108.9(4) . . ?
C1SC N1S H1S 106.9 . . ?
C1SC N1S C1SA 112.7(4) . . ?
C1SC N1S C1SB 114.1(4) . . ?
N1S C1SA H1SA 109.3 . . ?
N1S C1SA H1SB 109.3 . . ?
N1S C1SA C2SA 111.7(4) . . ?
H1SA C1SA H1SB 107.9 . . ?
C2SA C1SA H1SA 109.3 . . ?
C2SA C1SA H1SB 109.3 . . ?
C1SA C2SA H2SA 109.5 . . ?
C1SA C2SA H2SB 109.5 . . ?
C1SA C2SA H2SC 109.5 . . ?
H2SA C2SA H2SB 109.5 . . ?
H2SA C2SA H2SC 109.5 . . ?
H2SB C2SA H2SC 109.5 . . ?
N1S C1SB H1SC 108.4 . . ?
N1S C1SB H1SD 108.4 . . ?
N1S C1SB C2SB 115.7(4) . . ?
H1SC C1SB H1SD 107.4 . . ?
C2SB C1SB H1SC 108.4 . . ?
C2SB C1SB H1SD 108.4 . . ?
C1SB C2SB H2SD 109.5 . . ?
C1SB C2SB H2SE 109.5 . . ?
C1SB C2SB H2SF 109.5 . . ?
H2SD C2SB H2SE 109.5 . . ?
H2SD C2SB H2SF 109.5 . . ?
H2SE C2SB H2SF 109.5 . . ?
N1S C1SC H1SE 108.7 . . ?
N1S C1SC H1SF 108.7 . . ?
N1S C1SC C2SC 114.3(4) . . ?
H1SE C1SC H1SF 107.6 . . ?
C2SC C1SC H1SE 108.7 . . ?
C2SC C1SC H1SF 108.7 . . ?
C1SC C2SC H2SG 109.5 . . ?
C1SC C2SC H2SH 109.5 . . ?
C1SC C2SC H2SI 109.5 . . ?
H2SG C2SC H2SH 109.5 . . ?
H2SG C2SC H2SI 109.5 . . ?
H2SH C2SC H2SI 109.5 . . ?
N4S C4S1 C4S2 179.4(5) . . ?
C4S1 C4S2 H4SA 109.5 . . ?
C4S1 C4S2 H4SB 109.5 . . ?
C4S1 C4S2 H4SC 109.5 . . ?
H4SA C4S2 H4SB 109.5 . . ?
H4SA C4S2 H4SC 109.5 . . ?
H4SB C4S2 H4SC 109.5 . . ?
N3S C3S1 C3S2 179.5(5) . . ?
C3S1 C3S2 H3SA 109.5 . . ?
C3S1 C3S2 H3SB 109.5 . . ?
C3S1 C3S2 H3SC 109.5 . . ?
H3SA C3S2 H3SB 109.5 . . ?
H3SA C3S2 H3SC 109.5 . . ?
H3SB C3S2 H3SC 109.5 . . ?
N2S C2S1 C2S2 178.3(6) . . ?
C2S1 C2S2 H2SJ 109.5 . . ?
C2S1 C2S2 H2SK 109.5 . . ?
C2S1 C2S2 H2SL 109.5 . . ?
H2SJ C2S2 H2SK 109.5 . . ?
H2SJ C2S2 H2SL 109.5 . . ?
H2SK C2S2 H2SL 109.5 . . ?
N5SA C5SA C5SC 168(3) . . ?
H1SG O1S H1SH 111(4) . . ?
N5SB C5SB C5SD 162.3(12) . . ?

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
N4C H4CB O5B 0.866(19) 2.06(3) 2.785(3) 141(3) .
N4D H4DB O5A 0.854(19) 2.07(3) 2.799(4) 143(4) .
N1S H1S O3S 1.00 1.76 2.736(5) 163.8 .

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 N1A N2A Mn2 -13.8(2) . . . . ?
Mn1 N1A N2A C2A 174.03(17) . . . . ?
Mn1 N1A C1A N3A -172.0(2) . . . . ?
Mn1 N1A C1A N5A 8.8(4) . . . . ?
Mn1 N1B N2B Mn3 -7.3(2) . . . . ?
Mn1 N1B N2B C2B -179.42(18) . . . . ?
Mn1 N1B C1B N3B 178.8(2) . . . . ?
Mn1 N1B C1B N5B 1.5(5) . . . . ?
Mn1 N1C N2C Mn4 4.4(2) . . . . ?
Mn1 N1C N2C C2C 179.05(18) . . . . ?
Mn1 N1C C1C N3C -178.7(2) . . . . ?
Mn1 N1C C1C N5C 0.0(5) . . . . ?
Mn1 N1D N2D Mn5 6.9(2) . . . . ?
Mn1 N1D N2D C2D -173.46(19) . . . . ?
Mn1 N1D C1D N3D 171.0(2) . . . . ?
Mn1 N1D C1D N5D -11.9(4) . . . . ?
Mn2 O3 C1 O4 -30.2(4) . . . . ?
Mn2 O3 C1 C2 149.9(2) . . . . ?
Mn2 O5 C3 O6 -3.6(4) . . . . ?
Mn2 O5 C3 C4 177.2(2) . . . . ?
Mn2 N2A C2A N3A -169.3(2) . . . . ?
Mn2 N2A C2A N4A 13.2(5) . . . . ?
Mn2 O5C C5C C4C 52.8(3) . . . . ?
Mn2 O5C C5C C6C -129.0(2) . . . . ?
Mn2 N5C C1C N1C -2.8(4) . . . . ?
Mn2 N5C C1C N3C 175.7(2) . . . . ?
Mn2 N5C C3C C4C -2.9(4) . . . . ?
Mn3 O4 C1 O3 -10.4(4) . . . . ?
Mn3 O4 C1 C2 169.5(2) . . . . ?
Mn3 O6 C3 O5 -39.2(4) . . . . ?
Mn3 O6 C3 C4 140.1(2) . . . . ?
Mn3 N2B C2B N3B -169.9(2) . . . . ?
Mn3 N2B C2B N4B 11.8(5) . . . . ?
Mn3 O5D C5D C4D 46.2(4) . . . . ?
Mn3 O5D C5D C6D -136.9(2) . . . . ?
Mn3 N5D C1D N1D 3.6(4) . . . . ?
Mn3 N5D C1D N3D -179.7(2) . . . . ?
Mn3 N5D C3D C4D -6.5(4) . . . . ?
Mn4 O7 C5 O8 39.1(4) . . . . ?
Mn4 O7 C5 C6 -140.9(2) . . . . ?
Mn4 O9 C7 O10 -1.9(4) . . . . ?
Mn4 O9 C7 C8 178.73(19) . . . . ?
Mn4 O5B C5B C4B -46.3(3) . . . . ?
Mn4 O5B C5B C6B 135.6(2) . . . . ?
Mn4 N5B C1B N1B -0.5(4) . . . . ?
Mn4 N5B C1B N3B -177.4(2) . . . . ?
Mn4 N5B C3B C4B 10.3(4) . . . . ?
Mn4 N2C C2C N3C 173.7(2) . . . . ?
Mn4 N2C C2C N4C -7.8(5) . . . . ?
Mn5 O8 C5 O7 1.7(4) . . . . ?
Mn5 O8 C5 C6 -178.3(2) . . . . ?
Mn5 O10 C7 O9 40.0(4) . . . . ?
Mn5 O10 C7 C8 -140.6(2) . . . . ?
Mn5 O5A C5A C4A -37.9(4) . . . . ?
Mn5 O5A C5A C6A 146.1(2) . . . . ?
Mn5 N5A C1A N1A -7.8(4) . . . . ?
Mn5 N5A C1A N3A 173.2(2) . . . . ?
Mn5 N5A C3A C4A 6.7(4) . . . . ?
Mn5 N2D C2D N3D 179.5(2) . . . . ?
Mn5 N2D C2D N4D 3.7(6) . . . . ?
O3 Mn2 O1 Mn1 -144.56(11) . . . . ?
O3 Mn2 O1 Mn3 36.30(12) . . . . ?
O3 Mn2 O5C C5C 36.6(2) . . . . ?
O4 Mn3 O1 Mn1 124.27(11) . . . . ?
O4 Mn3 O1 Mn2 -56.59(11) . . . . ?
O4 Mn3 O5D C5D 130.3(2) . . . . ?
O5 Mn2 O1 Mn1 120.03(11) . . . . ?
O5 Mn2 O1 Mn3 -59.11(11) . . . . ?
O5 Mn2 O5C C5C 132.3(2) . . . . ?
O6 Mn3 O1 Mn1 -140.99(11) . . . . ?
O6 Mn3 O1 Mn2 38.15(12) . . . . ?
O6 Mn3 O5D C5D 35.5(2) . . . . ?
O7 Mn4 O2 Mn1 142.87(11) . . . . ?
O7 Mn4 O2 Mn5 -37.39(12) . . . . ?
O7 Mn4 O5B C5B -33.5(2) . . . . ?
O8 Mn5 O2 Mn1 -123.28(11) . . . . ?
O8 Mn5 O2 Mn4 56.98(11) . . . . ?
O8 Mn5 O5A C5A -136.4(2) . . . . ?
O9 Mn4 O2 Mn1 -122.39(11) . . . . ?
O9 Mn4 O2 Mn5 57.36(11) . . . . ?
O9 Mn4 O5B C5B -128.1(2) . . . . ?
O10 Mn5 O2 Mn1 141.02(11) . . . . ?
O10 Mn5 O2 Mn4 -38.72(12) . . . . ?
O10 Mn5 O5A C5A -40.6(2) . . . . ?
O5A C5A C6A O6A -0.9(4) . . . . ?
O5A C5A C6A C7A 178.8(3) . . . . ?
O6A C6A C7A C8A 178.6(3) . . . . ?
N1A Mn1 O1 Mn2 -37.14(11) . . . . ?
N1A Mn1 O1 Mn3 142.01(12) . . . . ?
N1A Mn1 O2 Mn4 124.27(11) . . . . ?
N1A Mn1 O2 Mn5 -55.47(12) . . . . ?
N1A N2A C2A N3A 0.5(3) . . . . ?
N1A N2A C2A N4A -177.0(3) . . . . ?
N2A Mn2 O1 Mn1 32.31(12) . . . . ?
N2A Mn2 O1 Mn3 -146.83(12) . . . . ?
N2A Mn2 O5C C5C -140.1(2) . . . . ?
N2A N1A C1A N3A 0.2(3) . . . . ?
N2A N1A C1A N5A -179.0(2) . . . . ?
N5A Mn5 O2 Mn1 56.58(12) . . . . ?
N5A Mn5 O2 Mn4 -123.17(11) . . . . ?
N5A Mn5 O5A C5A 43.5(2) . . . . ?
N5A C3A C4A C5A 14.3(5) . . . . ?
N5A C3A C4A C9A -169.0(3) . . . . ?
C1A N1A N2A Mn2 171.79(18) . . . . ?
C1A N1A N2A C2A -0.4(3) . . . . ?
C1A N3A C2A N2A -0.4(3) . . . . ?
C1A N3A C2A N4A 177.1(3) . . . . ?
C1A N5A C3A C4A -177.8(3) . . . . ?
C2A N3A C1A N1A 0.1(3) . . . . ?
C2A N3A C1A N5A 179.2(3) . . . . ?
C3A N5A C1A N1A 176.9(3) . . . . ?
C3A N5A C1A N3A -2.1(4) . . . . ?
C3A C4A C5A O5A -1.4(5) . . . . ?
C3A C4A C5A C6A 174.6(3) . . . . ?
C3A C4A C9A C8A -176.8(3) . . . . ?
C4A C5A C6A O6A -177.2(3) . . . . ?
C4A C5A C6A C7A 2.5(4) . . . . ?
C5A C4A C9A C8A 0.0(5) . . . . ?
C5A C6A C7A C8A -1.2(5) . . . . ?
C6A C7A C8A C9A -0.8(5) . . . . ?
C7A C8A C9A C4A 1.4(5) . . . . ?
C9A C4A C5A O5A -178.0(3) . . . . ?
C9A C4A C5A C6A -1.9(4) . . . . ?
C10A O6A C6A C5A -176.7(3) . . . . ?
C10A O6A C6A C7A 3.5(5) . . . . ?
O5B C5B C6B O6B -1.9(4) . . . . ?
O5B C5B C6B C7B 179.4(3) . . . . ?
O6B C6B C7B C8B 179.1(3) . . . . ?
N1B Mn1 O1 Mn2 143.09(12) . . . . ?
N1B Mn1 O1 Mn3 -37.76(11) . . . . ?
N1B Mn1 O2 Mn4 -55.93(12) . . . . ?
N1B Mn1 O2 Mn5 124.32(12) . . . . ?
N1B N2B C2B N3B 0.2(3) . . . . ?
N1B N2B C2B N4B -178.2(3) . . . . ?
N2B Mn3 O1 Mn1 35.19(12) . . . . ?
N2B Mn3 O1 Mn2 -145.68(12) . . . . ?
N2B Mn3 O5D C5D -140.7(2) . . . . ?
N2B N1B C1B N3B -1.3(3) . . . . ?
N2B N1B C1B N5B -178.6(2) . . . . ?
N5B Mn4 O2 Mn1 57.44(11) . . . . ?
N5B Mn4 O2 Mn5 -122.81(11) . . . . ?
N5B Mn4 O5B C5B 51.7(2) . . . . ?
N5B C3B C4B C5B 13.5(5) . . . . ?
N5B C3B C4B C9B -168.5(3) . . . . ?
C1B N1B N2B Mn3 172.76(18) . . . . ?
C1B N1B N2B C2B 0.7(3) . . . . ?
C1B N3B C2B N2B -0.9(3) . . . . ?
C1B N3B C2B N4B 177.4(3) . . . . ?
C1B N5B C3B C4B -175.5(3) . . . . ?
C2B N3B C1B N1B 1.4(3) . . . . ?
C2B N3B C1B N5B 178.4(3) . . . . ?
C3B N5B C1B N1B -174.3(3) . . . . ?
C3B N5B C1B N3B 8.8(4) . . . . ?
C3B C4B C5B O5B 1.0(4) . . . . ?
C3B C4B C5B C6B 179.1(3) . . . . ?
C3B C4B C9B C8B 179.5(3) . . . . ?
C4B C5B C6B O6B 179.9(2) . . . . ?
C4B C5B C6B C7B 1.2(4) . . . . ?
C5B C4B C9B C8B -2.4(4) . . . . ?
C5B C6B C7B C8B -2.4(5) . . . . ?
C6B C7B C8B C9B 1.1(5) . . . . ?
C7B C8B C9B C4B 1.3(5) . . . . ?
C9B C4B C5B O5B -177.0(3) . . . . ?
C9B C4B C5B C6B 1.2(4) . . . . ?
C10B O6B C6B C5B 176.7(3) . . . . ?
C10B O6B C6B C7B -4.7(4) . . . . ?
O5C C5C C6C O6C 7.2(4) . . . . ?
O5C C5C C6C C7C -171.8(3) . . . . ?
O6C C6C C7C C8C 178.2(3) . . . . ?
N1C Mn1 O1 Mn2 51.57(12) . . . . ?
N1C Mn1 O1 Mn3 -129.28(11) . . . . ?
N1C Mn1 O2 Mn4 35.55(11) . . . . ?
N1C Mn1 O2 Mn5 -144.19(12) . . . . ?
N1C N2C C2C N3C 0.2(3) . . . . ?
N1C N2C C2C N4C 178.7(3) . . . . ?
N2C Mn4 O2 Mn1 -34.66(12) . . . . ?
N2C Mn4 O2 Mn5 145.09(12) . . . . ?
N2C Mn4 O5B C5B 144.1(2) . . . . ?
N2C N1C C1C N3C 0.5(3) . . . . ?
N2C N1C C1C N5C 179.2(2) . . . . ?
N5C Mn2 O1 Mn1 -56.53(12) . . . . ?
N5C Mn2 O1 Mn3 124.34(11) . . . . ?
N5C Mn2 O5C C5C -51.2(2) . . . . ?
N5C C3C C4C C5C -13.8(5) . . . . ?
N5C C3C C4C C9C 164.7(3) . . . . ?
C1C N1C N2C Mn4 -175.14(18) . . . . ?
C1C N1C N2C C2C -0.4(3) . . . . ?
C1C N3C C2C N2C 0.1(3) . . . . ?
C1C N3C C2C N4C -178.4(3) . . . . ?
C1C N5C C3C C4C 177.8(3) . . . . ?
C2C N3C C1C N1C -0.4(3) . . . . ?
C2C N3C C1C N5C -179.0(3) . . . . ?
C3C N5C C1C N1C 176.5(3) . . . . ?
C3C N5C C1C N3C -5.0(4) . . . . ?
C3C C4C C5C O5C -9.3(4) . . . . ?
C3C C4C C5C C6C 172.5(3) . . . . ?
C3C C4C C9C C8C -176.5(3) . . . . ?
C4C C5C C6C O6C -174.6(3) . . . . ?
C4C C5C C6C C7C 6.5(4) . . . . ?
C5C C4C C9C C8C 2.1(5) . . . . ?
C5C C6C C7C C8C -2.9(5) . . . . ?
C6C C7C C8C C9C -1.3(5) . . . . ?
C7C C8C C9C C4C 1.7(5) . . . . ?
C9C C4C C5C O5C 172.2(3) . . . . ?
C9C C4C C5C C6C -6.0(4) . . . . ?
C10C O6C C6C C5C 88.1(3) . . . . ?
C10C O6C C6C C7C -92.9(3) . . . . ?
O5D C5D C6D O6D 3.6(4) . . . . ?
O5D C5D C6D C7D -176.0(3) . . . . ?
O6D C6D C7D C8D -178.5(3) . . . . ?
N1D Mn1 O1 Mn2 -127.87(11) . . . . ?
N1D Mn1 O1 Mn3 51.28(12) . . . . ?
N1D Mn1 O2 Mn4 -144.96(12) . . . . ?
N1D Mn1 O2 Mn5 35.29(11) . . . . ?
N1D N2D C2D N3D 0.0(4) . . . . ?
N1D N2D C2D N4D -175.8(3) . . . . ?
N2D Mn5 O2 Mn1 -33.67(12) . . . . ?
N2D Mn5 O2 Mn4 146.58(12) . . . . ?
N2D Mn5 O5A C5A 134.0(2) . . . . ?
N2D N1D C1D N3D 0.4(3) . . . . ?
N2D N1D C1D N5D 177.4(2) . . . . ?
N5D Mn3 O1 Mn1 -56.68(12) . . . . ?
N5D Mn3 O1 Mn2 122.46(11) . . . . ?
N5D Mn3 O5D C5D -48.7(2) . . . . ?
N5D C3D C4D C5D -13.6(5) . . . . ?
N5D C3D C4D C9D 168.0(3) . . . . ?
C1D N1D N2D Mn5 -179.81(18) . . . . ?
C1D N1D N2D C2D -0.2(3) . . . . ?
C1D N3D C2D N2D 0.2(4) . . . . ?
C1D N3D C2D N4D 176.1(3) . . . . ?
C1D N5D C3D C4D 176.8(3) . . . . ?
C2D N3D C1D N1D -0.3(3) . . . . ?
C2D N3D C1D N5D -177.2(3) . . . . ?
C3D N5D C1D N1D -179.9(3) . . . . ?
C3D N5D C1D N3D -3.1(4) . . . . ?
C3D C4D C5D O5D -3.9(5) . . . . ?
C3D C4D C5D C6D 179.1(3) . . . . ?
C3D C4D C9D C8D -179.6(3) . . . . ?
C4D C5D C6D O6D -179.3(2) . . . . ?
C4D C5D C6D C7D 1.1(4) . . . . ?
C5D C4D C9D C8D 2.0(5) . . . . ?
C5D C6D C7D C8D 1.0(5) . . . . ?
C6D C7D C8D C9D -1.6(5) . . . . ?
C7D C8D C9D C4D 0.1(5) . . . . ?
C9D C4D C5D O5D 174.4(3) . . . . ?
C9D C4D C5D C6D -2.6(4) . . . . ?
C10D O6D C6D C5D -178.6(2) . . . . ?
C10D O6D C6D C7D 0.9(4) . . . . ?
C1SA N1S C1SB C2SB -56.4(5) . . . . ?
C1SA N1S C1SC C2SC -158.0(4) . . . . ?
C1SB N1S C1SA C2SA -151.5(5) . . . . ?
C1SB N1S C1SC C2SC 77.1(5) . . . . ?
C1SC N1S C1SA C2SA 80.8(6) . . . . ?
C1SC N1S C1SB C2SB 70.5(5) . . . . ?

_shelx_SHELXL_version_number     2016/6
_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_mn5L2
_database_code_depnum_ccdc_archive 'CCDC 1519690'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
#mh5281_mn5l2_sq
_audit_creation_date             2015-11-09
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.10.28 svn.r3245 for OlexSys, GUI svn.r5128)
;
# start Validation Reply Form
_vrf_PLAT412_mh5281_mn5l2_sq     
;
PROBLEM: Short Intra XH3 .. XHn     H2SE   ..  H1SK    ..       1.71 Ang.  
RESPONSE: hydrogens are on disordered ethyl arms of HNEt3
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C44 H40 Mn5 N20 O14, C6.7 H15 N ,2 (C H4 O), C2 H3 N'
_chemical_formula_sum            'C54 H67 Mn5 N22 O16'
_chemical_formula_weight         1554.99
_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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_symmetry_Int_Tables_number      14
_cell_length_a                   12.0222(3)
_cell_length_b                   12.0473(4)
_cell_length_c                   49.8716(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.877(2)
_cell_angle_gamma                90
_cell_volume                     7222.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17612
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.1680
_cell_measurement_theta_min      2.3620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68771
_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   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            54397
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00  21.00   0.50   60.00    --  -23.00 -54.00  60.00  268
  2  ω   -101.50  13.00   0.50   60.00    --  -23.00 -18.00  90.00  229
  3  ω    -18.00  26.00   0.50   60.00    --  -23.00  54.00   0.00   88
  4  ω    -63.00 -43.00   0.50   60.00    --  -23.00  36.00 -90.00   40
  5  ω   -113.00  15.00   0.50   60.00    --  -23.00 -36.00 120.00  256
  6  ω    -85.50 -16.50   0.50   60.00    --  -23.00 -72.00  60.00  138
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0130291000
_diffrn_orient_matrix_UB_12      -0.0288852000
_diffrn_orient_matrix_UB_13      -0.0120465000
_diffrn_orient_matrix_UB_21      -0.0571648000
_diffrn_orient_matrix_UB_22      0.0006218000
_diffrn_orient_matrix_UB_23      0.0033000000
_diffrn_orient_matrix_UB_31      -0.0065653000
_diffrn_orient_matrix_UB_32      0.0513004000
_diffrn_orient_matrix_UB_33      -0.0068139000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.0
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              59
_reflns_limit_l_min              -12
_reflns_number_gt                10943
_reflns_number_total             12764
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         0.933
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         12756
_refine_ls_number_restraints     988
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0896
_refine_ls_restrained_S_all      1.186
_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)+(0.0594P)²+50.0384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2144
_refine_special_details          
;
One ethyl group of HNEt3 disordered over 2 partially occupied sites (0.8/0.2)
with the 0.2 Me carbon coincident with the C of a 0.7 occupied MeOH. A further 0.3 MeOh
was also modelled. Hydrogen atoms were not included in the model for these atoms but were
included in the cell contents and values calculated from them. All partially occupied and
all HNEt3 atoms were refined with isotropic adps and with distance restraints applied.
Squeeze was used to calculate and account for further poorly defined lattice solvent molecules.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C2S2-C2S1
 1.54 with sigma of 0.02
 O2S-C2S
 1.43 with sigma of 0.02
 C2SD-O2SD
 1.43 with sigma of 0.02
 N1SB-C1SB = N1SB-C1SA = N1SA-C1SA = N1SA-C1SC = N1SA-C1SD = N1SB-C1SC
 1.47 with sigma of 0.02
 C2SB-C1SB = C2SA-C1SA = C2SC-C1SC = C2SD-C1SD
 1.51 with sigma of 0.02
 C1SC-C1SB \\sim C1SC-C1SA \\sim C1SC-C1SD \\sim C1SD-C1SA
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H1SA(0.8) H1SB(0.8) H1SC(0.8) H1SD(0.8) H1SE(0.2) H1SF(0.2)
 O2SD(0.7) C2SD(0.9) N1SB(0.8) H1SG(0.8) C1SB(0.8) H1SH(0.8) H1SI(0.8)
 C2SB(0.8) H2SG(0.8) H2SH(0.8) H2SI(0.8) N1SA(0.2) H1SJ(0.2) C2S(0.3) O2S(0.3)
 C1SD(0.2) H1SK(0.2) H1SL(0.2)
5.a Rotating group:
 N4B(H4BA,H4BB), N4C(H4CA,H4CB), N4D(H4DA,H4DB)
5.b Ternary CH refined with riding coordinates:
 N1SB(H1SG), N1SA(H1SJ)
5.c Secondary CH2 refined with riding coordinates:
 C1SA(H1SA,H1SB), C1SC(H1SC,H1SD), C1SC(H1SE,H1SF), C1SB(H1SH,H1SI), C1SD(H1SK,
 H1SL)
5.d Me refined with riding coordinates:
 C2SA(H2SA,H2SB,H2SC), C2SC(H2SD,H2SE,H2SF), C2SB(H2SG,H2SH,H2SI)
5.e Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C3C(H3C), C3D(H3D), C6A(H6AA), C6B(H6BA), C6C(H6CA),
 C6D(H6D), C7A(H7A), C7B(H7B), C7C(H7C), C7D(H7D), C8A(H8AA), C8B(H8BA),
 C8C(H8CA), C8D(H8D), C9A(H9A), C9B(H9B), C9C(H9C), C9D(H9D)
5.f X=CH2 refined with riding coordinates:
 N4A(H4AA,H4AB)
5.g Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C1S(H1SM,
 H1SN,H1SO), C2S2(H2SJ,H2SK,H2SL)
5.h Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.51334(7) 0.70325(8) 0.62276(2) 0.0246(2) Uani 1 1 d . U . . .
Mn2 Mn 0.53741(8) 0.78316(8) 0.56085(2) 0.0271(2) Uani 1 1 d . U . . .
Mn3 Mn 0.38957(8) 0.56131(8) 0.57519(2) 0.0249(2) Uani 1 1 d . U . . .
Mn4 Mn 0.45308(8) 0.81700(9) 0.67979(2) 0.0320(3) Uani 1 1 d . U . . .
Mn5 Mn 0.66859(8) 0.64834(9) 0.67490(2) 0.0308(3) Uani 1 1 d . U . . .
O1 O 0.4809(3) 0.6820(4) 0.58602(9) 0.0263(9) Uani 1 1 d . U . . .
O2 O 0.5452(3) 0.7234(4) 0.65940(9) 0.0290(10) Uani 1 1 d . U . . .
O3 O 0.5753(4) 0.6689(4) 0.53437(9) 0.0336(10) Uani 1 1 d . U . . .
O4 O 0.5243(4) 0.5018(4) 0.54903(9) 0.0329(10) Uani 1 1 d . U . . .
O5 O 0.3708(4) 0.8145(4) 0.54405(10) 0.0339(11) Uani 1 1 d . U . . .
O5A O 0.3555(4) 0.8988(4) 0.70134(10) 0.0415(12) Uani 1 1 d . U . . .
O5B O 0.7974(4) 0.5789(5) 0.68913(10) 0.0410(12) Uani 1 1 d . U . . .
O5C O 0.5875(4) 0.8887(4) 0.53602(9) 0.0330(11) Uani 1 1 d . U . . .
O5D O 0.3000(4) 0.4396(4) 0.56511(9) 0.0309(10) Uani 1 1 d . U . . .
O6 O 0.3217(4) 0.6356(4) 0.54427(9) 0.0288(10) Uani 1 1 d . U . . .
O7 O 0.5760(4) 0.8893(4) 0.69917(10) 0.0411(12) Uani 1 1 d . U . . .
O8 O 0.7369(4) 0.8096(5) 0.68822(10) 0.0435(12) Uani 1 1 d . U . . .
O9 O 0.4261(4) 0.6850(5) 0.70888(10) 0.0421(12) Uani 1 1 d . U . . .
O10 O 0.6015(4) 0.6235(4) 0.70983(9) 0.0381(11) Uani 1 1 d . U . . .
N1A N 0.4998(4) 0.8791(5) 0.61456(11) 0.0290(11) Uani 1 1 d . U . . .
N1B N 0.5139(4) 0.5250(5) 0.62584(10) 0.0262(11) Uani 1 1 d . U . . .
N1C N 0.6836(4) 0.7052(5) 0.61718(11) 0.0290(12) Uani 1 1 d . U . . .
N1D N 0.3465(4) 0.7049(5) 0.63303(10) 0.0283(11) Uani 1 1 d . U . . .
N2A N 0.5149(4) 0.9057(5) 0.58803(11) 0.0309(12) Uani 1 1 d . U . . .
N2B N 0.4482(4) 0.4712(5) 0.60681(10) 0.0271(11) Uani 1 1 d . U . . .
N2C N 0.7450(4) 0.6653(5) 0.63898(11) 0.0292(12) Uani 1 1 d . U . . .
N2D N 0.3236(5) 0.7599(5) 0.65695(12) 0.0373(14) Uani 1 1 d . U . . .
N3A N 0.4790(5) 1.0614(5) 0.61018(13) 0.0413(14) Uani 1 1 d . U . . .
N3B N 0.5008(5) 0.3459(5) 0.63773(11) 0.0363(13) Uani 1 1 d . U . . .
N3C N 0.8605(4) 0.6953(5) 0.60484(11) 0.0351(14) Uani 1 1 d . U . . .
N3D N 0.1633(5) 0.7069(7) 0.63834(15) 0.0543(19) Uani 1 1 d . U . . .
N4A N 0.5030(7) 1.0723(6) 0.56330(14) 0.064(2) Uani 1 1 d . U . . .
H4AA H 0.489196 1.143992 0.563013 0.076 Uiso 1 1 calc R . . . .
H4AB H 0.518186 1.037135 0.548324 0.076 Uiso 1 1 calc R . . . .
N4B N 0.3825(6) 0.2853(5) 0.60226(14) 0.0501(17) Uani 1 1 d . U . . .
H4BA H 0.371060 0.305869 0.585788 0.060 Uiso 1 1 d GR . . . .
H4BB H 0.417705 0.221929 0.601899 0.060 Uiso 1 1 d GR . . . .
N4C N 0.9359(5) 0.6223(7) 0.64599(13) 0.0482(17) Uani 1 1 d . U . . .
H4CA H 0.946989 0.552654 0.642825 0.058 Uiso 1 1 d GR . . . .
H4CB H 0.995446 0.658865 0.642196 0.058 Uiso 1 1 d GR . . . .
N4D N 0.1607(6) 0.8041(10) 0.6801(2) 0.112(5) Uani 1 1 d . U . . .
H4DA H 0.103992 0.763234 0.684849 0.134 Uiso 1 1 d GR . . . .
H4DB H 0.206532 0.807784 0.693899 0.134 Uiso 1 1 d GR . . . .
N5A N 0.4560(5) 0.9753(5) 0.65375(12) 0.0346(12) Uani 1 1 d . U . . .
N5B N 0.6120(4) 0.4735(5) 0.66480(11) 0.0306(12) Uani 1 1 d . U . . .
N5C N 0.7204(4) 0.7668(5) 0.57369(11) 0.0301(12) Uani 1 1 d . U . . .
N5D N 0.2405(4) 0.6164(5) 0.59904(11) 0.0300(12) Uani 1 1 d . U . . .
C1 C 0.5808(6) 0.5645(6) 0.53485(14) 0.0332(14) Uani 1 1 d . U . . .
C1A C 0.4792(5) 0.9734(6) 0.62666(14) 0.0308(13) Uani 1 1 d . U . . .
C1B C 0.5411(5) 0.4472(6) 0.64339(13) 0.0302(14) Uani 1 1 d . U . . .
C1C C 0.7554(5) 0.7216(6) 0.59820(13) 0.0283(14) Uani 1 1 d . U . . .
C1D C 0.2483(5) 0.6772(6) 0.62280(14) 0.0330(15) Uani 1 1 d . U . . .
C2 C 0.6619(7) 0.5152(7) 0.51524(16) 0.0457(19) Uani 1 1 d . U . . .
H2A H 0.731003 0.558366 0.515651 0.069 Uiso 1 1 calc GR . . . .
H2B H 0.629234 0.517310 0.497120 0.069 Uiso 1 1 calc GR . . . .
H2C H 0.677924 0.438167 0.520245 0.069 Uiso 1 1 calc GR . . . .
C2A C 0.5009(7) 1.0171(6) 0.58628(14) 0.0391(16) Uani 1 1 d . U . . .
C2B C 0.4430(6) 0.3646(6) 0.61504(13) 0.0312(14) Uani 1 1 d . U . . .
C2C C 0.8500(5) 0.6604(7) 0.63027(14) 0.0340(16) Uani 1 1 d . U . . .
C2D C 0.2136(6) 0.7569(9) 0.65894(18) 0.056(2) Uani 1 1 d . U . . .
C3 C 0.3098(5) 0.7362(6) 0.53692(13) 0.0297(14) Uani 1 1 d . U . . .
C3A C 0.4361(6) 1.0715(6) 0.66443(15) 0.0391(16) Uani 1 1 d . U . . .
H3A H 0.446712 1.135173 0.653540 0.047 Uiso 1 1 calc R . . . .
C3B C 0.6415(6) 0.3930(7) 0.68033(14) 0.0402(17) Uani 1 1 d . U . . .
H3B H 0.603951 0.324173 0.677993 0.048 Uiso 1 1 calc R . . . .
C3C C 0.7983(5) 0.7943(6) 0.55754(13) 0.0296(14) Uani 1 1 d . U . . .
H3C H 0.872552 0.779813 0.563278 0.036 Uiso 1 1 calc R . . . .
C3D C 0.1415(5) 0.5971(6) 0.58944(15) 0.0345(15) Uani 1 1 d . U . . .
H3D H 0.080558 0.633128 0.597677 0.041 Uiso 1 1 calc R . . . .
C4 C 0.2117(7) 0.7570(7) 0.51860(17) 0.048(2) Uani 1 1 d . U . . .
H4A H 0.164257 0.814413 0.526381 0.071 Uiso 1 1 calc GR . . . .
H4B H 0.168870 0.688283 0.516391 0.071 Uiso 1 1 calc GR . . . .
H4C H 0.237821 0.781900 0.501086 0.071 Uiso 1 1 calc GR . . . .
C4A C 0.3994(7) 1.0893(7) 0.69130(17) 0.0450(17) Uani 1 1 d . U . . .
C4B C 0.7262(7) 0.3984(7) 0.70083(14) 0.0434(17) Uani 1 1 d . U . . .
C4C C 0.7830(6) 0.8455(6) 0.53136(14) 0.0321(14) Uani 1 1 d . U . . .
C4D C 0.1180(5) 0.5250(6) 0.56723(14) 0.0313(14) Uani 1 1 d . U . . .
C5 C 0.6814(7) 0.8866(8) 0.69749(17) 0.0483(19) Uani 1 1 d . U . . .
C5A C 0.3627(6) 1.0052(7) 0.70847(17) 0.0435(17) Uani 1 1 d . U . . .
C5B C 0.8012(6) 0.4871(7) 0.70380(14) 0.0420(17) Uani 1 1 d . U . . .
C5C C 0.6805(6) 0.8897(6) 0.52201(13) 0.0306(14) Uani 1 1 d . U . . .
C5D C 0.1948(5) 0.4484(6) 0.55629(13) 0.0290(13) Uani 1 1 d . U . . .
C6 C 0.7419(9) 0.9893(9) 0.7077(3) 0.082(3) Uani 1 1 d . U . . .
H6A H 0.736260 0.993218 0.727292 0.124 Uiso 1 1 calc GR . . . .
H6B H 0.708105 1.055719 0.699698 0.124 Uiso 1 1 calc GR . . . .
H6C H 0.820428 0.985293 0.702814 0.124 Uiso 1 1 calc GR . . . .
C6A C 0.3233(7) 1.0326(8) 0.73413(18) 0.056(2) Uani 1 1 d . U . . .
H6AA H 0.300502 0.975885 0.746083 0.067 Uiso 1 1 calc R . . . .
C6B C 0.8910(7) 0.4748(9) 0.72211(17) 0.061(2) Uani 1 1 d . U . . .
H6BA H 0.944143 0.532728 0.723996 0.073 Uiso 1 1 calc R . . . .
C6C C 0.6775(7) 0.9433(7) 0.49731(15) 0.0414(17) Uani 1 1 d . U . . .
H6CA H 0.609454 0.974178 0.490866 0.050 Uiso 1 1 calc R . . . .
C6D C 0.1590(6) 0.3752(6) 0.53632(15) 0.0367(16) Uani 1 1 d . U . . .
H6D H 0.208746 0.321097 0.529562 0.044 Uiso 1 1 calc R . . . .
C7 C 0.5023(6) 0.6266(6) 0.71808(14) 0.0365(15) Uani 1 1 d . U . . .
C7A C 0.3181(9) 1.1443(9) 0.7418(2) 0.073(3) Uani 1 1 d . U . . .
H7A H 0.291619 1.163183 0.759087 0.088 Uiso 1 1 calc R . . . .
C7B C 0.9024(8) 0.3799(10) 0.7373(2) 0.072(3) Uani 1 1 d . U . . .
H7B H 0.964476 0.372714 0.749176 0.086 Uiso 1 1 calc R . . . .
C7C C 0.7705(7) 0.9524(6) 0.48223(15) 0.0394(16) Uani 1 1 d . U . . .
H7C H 0.765768 0.987625 0.465210 0.047 Uiso 1 1 calc R . . . .
C7D C 0.0509(6) 0.3813(7) 0.52625(16) 0.0445(18) Uani 1 1 d . U . . .
H7D H 0.027950 0.332541 0.512246 0.053 Uiso 1 1 calc R . . . .
C8 C 0.4781(7) 0.5493(9) 0.74133(18) 0.064(3) Uani 1 1 d . U . . .
H8A H 0.524639 0.569964 0.756840 0.096 Uiso 1 1 calc GR . . . .
H8B H 0.494494 0.472712 0.736113 0.096 Uiso 1 1 calc GR . . . .
H8C H 0.399459 0.555453 0.746033 0.096 Uiso 1 1 calc GR . . . .
C8A C 0.3509(10) 1.2267(9) 0.7247(2) 0.082(3) Uani 1 1 d . U . . .
H8AA H 0.345661 1.302207 0.730053 0.099 Uiso 1 1 calc R . . . .
C8B C 0.8258(9) 0.2954(9) 0.73559(18) 0.069(3) Uani 1 1 d . U . . .
H8BA H 0.832639 0.231659 0.746700 0.083 Uiso 1 1 calc R . . . .
C8C C 0.8724(7) 0.9107(6) 0.49133(15) 0.0413(17) Uani 1 1 d . U . . .
H8CA H 0.937088 0.917562 0.480737 0.050 Uiso 1 1 calc R . . . .
C8D C -0.0233(6) 0.4567(8) 0.53625(16) 0.047(2) Uani 1 1 d . U . . .
H8D H -0.096805 0.460708 0.529042 0.057 Uiso 1 1 calc R . . . .
C9A C 0.3915(8) 1.2002(8) 0.6998(2) 0.060(2) Uani 1 1 d . U . . .
H9A H 0.414600 1.257970 0.688238 0.072 Uiso 1 1 calc R . . . .
C9B C 0.7393(8) 0.3052(8) 0.71753(16) 0.054(2) Uani 1 1 d . U . . .
H9B H 0.686294 0.246888 0.716252 0.065 Uiso 1 1 calc R . . . .
C9C C 0.8775(6) 0.8599(6) 0.51585(14) 0.0373(16) Uani 1 1 d . U . . .
H9C H 0.947166 0.833693 0.522478 0.045 Uiso 1 1 calc R . . . .
C9D C 0.0093(6) 0.5264(7) 0.55679(16) 0.0411(17) Uani 1 1 d . U . . .
H9D H -0.043201 0.576689 0.564042 0.049 Uiso 1 1 calc R . . . .
C1SA C 0.7367(12) 0.2837(12) 0.6023(3) 0.127(5) Uiso 1 1 d D U . . .
H1SA H 0.704854 0.283512 0.620460 0.152 Uiso 0.8 1 calc R . P A 1
H1SB H 0.689356 0.236899 0.590429 0.152 Uiso 0.8 1 calc R . P A 1
C1SC C 0.8964(11) 0.1982(14) 0.5769(3) 0.125(5) Uiso 1 1 d D U . . .
H1SC H 0.925030 0.263396 0.567082 0.151 Uiso 0.8 1 calc R . P B 1
H1SD H 0.961602 0.151329 0.581459 0.151 Uiso 0.8 1 calc R . P B 1
H1SE H 0.908655 0.276310 0.571546 0.151 Uiso 0.2 1 calc R . P C 2
H1SF H 0.967413 0.161525 0.581882 0.151 Uiso 0.2 1 calc R . P C 2
C2SA C 0.7423(12) 0.4032(12) 0.5913(3) 0.113(5) Uiso 1 1 d D U . . .
H2SA H 0.667192 0.434757 0.590393 0.169 Uiso 1 1 calc R . . . .
H2SB H 0.789313 0.448543 0.603179 0.169 Uiso 1 1 calc R . . . .
H2SC H 0.773886 0.402143 0.573285 0.169 Uiso 1 1 calc R . . . .
C2SC C 0.8275(12) 0.1342(12) 0.5575(3) 0.109(5) Uiso 1 1 d D U . . .
H2SD H 0.866513 0.128143 0.540493 0.164 Uiso 1 1 calc R . . . .
H2SE H 0.813874 0.059778 0.564712 0.164 Uiso 1 1 calc R . . . .
H2SF H 0.756283 0.172284 0.554580 0.164 Uiso 1 1 calc R . . . .
O2SD O 0.805(2) -0.0373(19) 0.6279(5) 0.228(11) Uiso 0.7 1 d D U P D 1
C2SD C 0.8585(13) 0.0623(14) 0.6353(3) 0.100(5) Uiso 0.9 1 d D U P . .
N1SB N 0.8512(10) 0.2410(13) 0.6031(3) 0.101(4) Uiso 0.8 1 d D U P E 1
H1SG H 0.845826 0.172818 0.614464 0.122 Uiso 0.8 1 calc R . P E 1
C1SB C 0.9378(19) 0.313(2) 0.6182(4) 0.164(9) Uiso 0.8 1 d D U P E 1
H1SH H 1.010482 0.274300 0.618307 0.196 Uiso 0.8 1 calc R . P E 1
H1SI H 0.946941 0.384061 0.608489 0.196 Uiso 0.8 1 calc R . P E 1
C2SB C 0.905(2) 0.338(2) 0.6473(4) 0.168(10) Uiso 0.8 1 d D U P E 1
H2SG H 0.962083 0.383397 0.655979 0.251 Uiso 0.8 1 calc R . P E 1
H2SH H 0.833516 0.377396 0.647302 0.251 Uiso 0.8 1 calc R . P E 1
H2SI H 0.897065 0.267620 0.657121 0.251 Uiso 0.8 1 calc R . P E 1
N1SA N 0.806(4) 0.183(2) 0.5971(10) 0.103(18) Uiso 0.2 1 d D U P D 2
H1SJ H 0.859152 0.206001 0.611845 0.123 Uiso 0.2 1 calc R . P D 2
O1S O 0.5727(7) 0.2825(6) 0.54586(13) 0.0704(19) Uani 1 1 d . U . . .
H1S H 0.551401 0.343460 0.552149 0.106 Uiso 1 1 calc GR . . . .
C1S C 0.5177(11) 0.2620(9) 0.5222(2) 0.087(4) Uani 1 1 d . U . . .
H1SM H 0.437270 0.263029 0.525169 0.131 Uiso 1 1 calc GR . . . .
H1SN H 0.539492 0.189084 0.515370 0.131 Uiso 1 1 calc GR . . . .
H1SO H 0.536729 0.319345 0.509106 0.131 Uiso 1 1 calc GR . . . .
N2S N 0.0503(9) 0.9107(14) 0.5720(2) 0.143(6) Uani 1 1 d . U . . .
C2S1 C 0.1252(8) 0.9271(11) 0.5840(2) 0.076(3) Uani 1 1 d D U . . .
C2S2 C 0.2258(8) 0.9494(10) 0.5995(2) 0.082(3) Uani 1 1 d D U . . .
H2SJ H 0.284388 0.897824 0.594114 0.123 Uiso 1 1 calc GR . . . .
H2SK H 0.210902 0.939694 0.618615 0.123 Uiso 1 1 calc GR . . . .
H2SL H 0.250043 1.025830 0.596226 0.123 Uiso 1 1 calc GR . . . .
C2S C 0.189(3) 0.371(3) 0.6475(8) 0.087(11) Uiso 0.3 1 d D U P . .
O2S O 0.187(2) 0.266(2) 0.6360(5) 0.078(7) Uiso 0.3 1 d D U P F 2
C1SD C 0.787(2) 0.080(2) 0.6102(5) 0.14(3) Uiso 0.2 1 d D U P D 2
H1SK H 0.802167 0.019453 0.597424 0.167 Uiso 0.2 1 calc R . P D 2
H1SL H 0.708077 0.076064 0.615114 0.167 Uiso 0.2 1 calc R . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.885(4) . ?
Mn1 O2 1.877(4) . ?
Mn1 N1A 2.164(6) . ?
Mn1 N1B 2.153(6) . ?
Mn1 N1C 2.070(5) . ?
Mn1 N1D 2.077(5) . ?
Mn2 O1 1.884(4) . ?
Mn2 O3 1.966(5) . ?
Mn2 O5 2.192(4) . ?
Mn2 O5C 1.880(5) . ?
Mn2 N2A 2.025(6) . ?
Mn2 N5C 2.290(5) . ?
Mn3 O1 1.895(4) . ?
Mn3 O4 2.214(5) . ?
Mn3 O5D 1.883(5) . ?
Mn3 O6 1.951(4) . ?
Mn3 N2B 2.032(5) . ?
Mn3 N5D 2.265(6) . ?
Mn4 O2 1.888(5) . ?
Mn4 O5A 1.882(5) . ?
Mn4 O7 1.958(5) . ?
Mn4 O9 2.180(5) . ?
Mn4 N2D 2.034(6) . ?
Mn4 N5A 2.307(6) . ?
Mn5 O2 1.893(4) . ?
Mn5 O5B 1.889(5) . ?
Mn5 O8 2.207(6) . ?
Mn5 O10 1.954(5) . ?
Mn5 N2C 2.036(5) . ?
Mn5 N5B 2.268(6) . ?
O3 C1 1.259(9) . ?
O4 C1 1.244(8) . ?
O5 C3 1.243(8) . ?
O5A C5A 1.333(9) . ?
O5B C5B 1.327(9) . ?
O5C C5C 1.327(8) . ?
O5D C5D 1.337(8) . ?
O6 C3 1.273(8) . ?
O7 C5 1.271(10) . ?
O8 C5 1.237(10) . ?
O9 C7 1.237(9) . ?
O10 C7 1.268(9) . ?
N1A N2A 1.376(8) . ?
N1A C1A 1.312(9) . ?
N1B N2B 1.386(7) . ?
N1B C1B 1.320(8) . ?
N1C N2C 1.391(7) . ?
N1C C1C 1.306(8) . ?
N1D N2D 1.396(8) . ?
N1D C1D 1.322(8) . ?
N2A C2A 1.356(9) . ?
N2B C2B 1.350(9) . ?
N2C C2C 1.342(8) . ?
N2D C2D 1.329(9) . ?
N3A C1A 1.341(9) . ?
N3A C2A 1.336(10) . ?
N3B C1B 1.341(9) . ?
N3B C2B 1.338(9) . ?
N3C C1C 1.339(8) . ?
N3C C2C 1.344(9) . ?
N3D C1D 1.341(9) . ?
N3D C2D 1.328(10) . ?
N4A H4AA 0.8800 . ?
N4A H4AB 0.8800 . ?
N4A C2A 1.325(10) . ?
N4B H4BA 0.8671 . ?
N4B H4BB 0.8727 . ?
N4B C2B 1.354(9) . ?
N4C H4CA 0.8645 . ?
N4C H4CB 0.8642 . ?
N4C C2C 1.366(9) . ?
N4D H4DA 0.8758 . ?
N4D H4DB 0.8740 . ?
N4D C2D 1.366(11) . ?
N5A C1A 1.384(9) . ?
N5A C3A 1.299(9) . ?
N5B C1B 1.392(8) . ?
N5B C3B 1.288(9) . ?
N5C C1C 1.397(8) . ?
N5C C3C 1.287(8) . ?
N5D C1D 1.395(9) . ?
N5D C3D 1.298(8) . ?
C1 C2 1.513(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.503(9) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.433(11) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.433(10) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.453(9) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.432(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4A C5A 1.403(12) . ?
C4A C9A 1.405(12) . ?
C4B C5B 1.405(12) . ?
C4B C9B 1.405(11) . ?
C4C C5C 1.416(10) . ?
C4C C9C 1.394(10) . ?
C4D C5D 1.420(10) . ?
C4D C9D 1.400(9) . ?
C5 C6 1.520(12) . ?
C5A C6A 1.411(11) . ?
C5B C6B 1.410(11) . ?
C5C C6C 1.391(10) . ?
C5D C6D 1.393(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6A H6AA 0.9500 . ?
C6A C7A 1.401(14) . ?
C6B H6BA 0.9500 . ?
C6B C7B 1.377(14) . ?
C6C H6CA 0.9500 . ?
C6C C7C 1.361(11) . ?
C6D H6D 0.9500 . ?
C6D C7D 1.388(10) . ?
C7 C8 1.519(11) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.370(15) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.375(15) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.394(11) . ?
C7D H7D 0.9500 . ?
C7D C8D 1.372(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9500 . ?
C8A C9A 1.378(13) . ?
C8B H8BA 0.9500 . ?
C8B C9B 1.370(12) . ?
C8C H8CA 0.9500 . ?
C8C C9C 1.368(10) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.378(11) . ?
C9A H9A 0.9500 . ?
C9B H9B 0.9500 . ?
C9C H9C 0.9500 . ?
C9D H9D 0.9500 . ?
C1SA H1SA 0.9900 . ?
C1SA H1SB 0.9900 . ?
C1SA C2SA 1.542(14) . ?
C1SA N1SB 1.470(14) . ?
C1SA N1SA 1.495(18) . ?
C1SC H1SC 0.9900 . ?
C1SC H1SD 0.9900 . ?
C1SC H1SE 0.9900 . ?
C1SC H1SF 0.9900 . ?
C1SC C2SC 1.479(14) . ?
C1SC N1SB 1.516(14) . ?
C1SC N1SA 1.503(18) . ?
C2SA H2SA 0.9800 . ?
C2SA H2SB 0.9800 . ?
C2SA H2SC 0.9800 . ?
C2SC H2SD 0.9800 . ?
C2SC H2SE 0.9800 . ?
C2SC H2SF 0.9800 . ?
O2SD C2SD 1.408(17) . ?
C2SD C1SD 1.52(2) . ?
N1SB H1SG 1.0000 . ?
N1SB C1SB 1.542(16) . ?
C1SB H1SH 0.9900 . ?
C1SB H1SI 0.9900 . ?
C1SB C2SB 1.540(17) . ?
C2SB H2SG 0.9800 . ?
C2SB H2SH 0.9800 . ?
C2SB H2SI 0.9800 . ?
N1SA H1SJ 1.0000 . ?
N1SA C1SD 1.422(18) . ?
O1S H1S 0.8400 . ?
O1S C1S 1.367(11) . ?
C1S H1SM 0.9800 . ?
C1S H1SN 0.9800 . ?
C1S H1SO 0.9800 . ?
N2S C2S1 1.093(12) . ?
C2S1 C2S2 1.450(11) . ?
C2S2 H2SJ 0.9800 . ?
C2S2 H2SK 0.9800 . ?
C2S2 H2SL 0.9800 . ?
C2S O2S 1.388(19) . ?
C1SD H1SK 0.9900 . ?
C1SD H1SL 0.9900 . ?

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 N1A 86.3(2) . . ?
O1 Mn1 N1B 86.24(19) . . ?
O1 Mn1 N1C 93.5(2) . . ?
O1 Mn1 N1D 93.1(2) . . ?
O2 Mn1 O1 179.6(2) . . ?
O2 Mn1 N1A 94.1(2) . . ?
O2 Mn1 N1B 93.4(2) . . ?
O2 Mn1 N1C 86.7(2) . . ?
O2 Mn1 N1D 86.7(2) . . ?
N1B Mn1 N1A 172.1(2) . . ?
N1C Mn1 N1A 92.0(2) . . ?
N1C Mn1 N1B 91.1(2) . . ?
N1C Mn1 N1D 173.3(2) . . ?
N1D Mn1 N1A 88.1(2) . . ?
N1D Mn1 N1B 89.7(2) . . ?
O1 Mn2 O3 94.8(2) . . ?
O1 Mn2 O5 91.66(18) . . ?
O1 Mn2 N2A 88.4(2) . . ?
O1 Mn2 N5C 96.50(19) . . ?
O3 Mn2 O5 94.81(19) . . ?
O3 Mn2 N2A 174.1(2) . . ?
O3 Mn2 N5C 84.0(2) . . ?
O5 Mn2 N5C 171.82(19) . . ?
O5C Mn2 O1 177.1(2) . . ?
O5C Mn2 O3 87.2(2) . . ?
O5C Mn2 O5 86.07(19) . . ?
O5C Mn2 N2A 89.7(2) . . ?
O5C Mn2 N5C 85.8(2) . . ?
N2A Mn2 O5 90.0(2) . . ?
N2A Mn2 N5C 90.7(2) . . ?
O1 Mn3 O4 89.47(19) . . ?
O1 Mn3 O6 96.12(19) . . ?
O1 Mn3 N2B 89.8(2) . . ?
O1 Mn3 N5D 94.86(19) . . ?
O4 Mn3 N5D 174.71(19) . . ?
O5D Mn3 O1 178.7(2) . . ?
O5D Mn3 O4 90.63(19) . . ?
O5D Mn3 O6 85.16(19) . . ?
O5D Mn3 N2B 88.9(2) . . ?
O5D Mn3 N5D 85.1(2) . . ?
O6 Mn3 O4 89.06(18) . . ?
O6 Mn3 N2B 174.0(2) . . ?
O6 Mn3 N5D 87.5(2) . . ?
N2B Mn3 O4 92.06(19) . . ?
N2B Mn3 N5D 91.0(2) . . ?
O2 Mn4 O7 95.0(2) . . ?
O2 Mn4 O9 91.0(2) . . ?
O2 Mn4 N2D 86.9(2) . . ?
O2 Mn4 N5A 100.1(2) . . ?
O5A Mn4 O2 174.9(2) . . ?
O5A Mn4 O7 87.6(2) . . ?
O5A Mn4 O9 84.3(2) . . ?
O5A Mn4 N2D 91.1(2) . . ?
O5A Mn4 N5A 84.5(2) . . ?
O7 Mn4 O9 96.6(2) . . ?
O7 Mn4 N2D 172.8(3) . . ?
O7 Mn4 N5A 83.8(2) . . ?
O9 Mn4 N5A 168.8(2) . . ?
N2D Mn4 O9 90.3(2) . . ?
N2D Mn4 N5A 89.0(2) . . ?
O2 Mn5 O8 89.3(2) . . ?
O2 Mn5 O10 96.1(2) . . ?
O2 Mn5 N2C 87.4(2) . . ?
O2 Mn5 N5B 97.0(2) . . ?
O5B Mn5 O2 176.5(2) . . ?
O5B Mn5 O8 88.7(2) . . ?
O5B Mn5 O10 86.8(2) . . ?
O5B Mn5 N2C 89.8(2) . . ?
O5B Mn5 N5B 85.1(2) . . ?
O8 Mn5 N5B 173.3(2) . . ?
O10 Mn5 O8 91.3(2) . . ?
O10 Mn5 N2C 176.2(2) . . ?
O10 Mn5 N5B 85.9(2) . . ?
N2C Mn5 O8 90.3(2) . . ?
N2C Mn5 N5B 92.0(2) . . ?
Mn1 O1 Mn3 119.4(2) . . ?
Mn2 O1 Mn1 119.2(2) . . ?
Mn2 O1 Mn3 121.3(2) . . ?
Mn1 O2 Mn4 119.3(2) . . ?
Mn1 O2 Mn5 118.9(2) . . ?
Mn4 O2 Mn5 121.9(2) . . ?
C1 O3 Mn2 134.3(5) . . ?
C1 O4 Mn3 123.3(5) . . ?
C3 O5 Mn2 120.6(4) . . ?
C5A O5A Mn4 128.1(5) . . ?
C5B O5B Mn5 126.7(5) . . ?
C5C O5C Mn2 129.3(4) . . ?
C5D O5D Mn3 124.1(4) . . ?
C3 O6 Mn3 135.0(4) . . ?
C5 O7 Mn4 134.6(5) . . ?
C5 O8 Mn5 125.0(5) . . ?
C7 O9 Mn4 123.0(5) . . ?
C7 O10 Mn5 133.5(5) . . ?
N2A N1A Mn1 113.5(4) . . ?
C1A N1A Mn1 140.8(5) . . ?
C1A N1A N2A 105.6(5) . . ?
N2B N1B Mn1 114.6(4) . . ?
C1B N1B Mn1 139.1(5) . . ?
C1B N1B N2B 104.8(5) . . ?
N2C N1C Mn1 113.9(4) . . ?
C1C N1C Mn1 139.9(4) . . ?
C1C N1C N2C 105.7(5) . . ?
N2D N1D Mn1 114.8(4) . . ?
C1D N1D Mn1 139.7(5) . . ?
C1D N1D N2D 105.3(5) . . ?
N1A N2A Mn2 119.7(4) . . ?
C2A N2A Mn2 134.1(5) . . ?
C2A N2A N1A 105.9(6) . . ?
N1B N2B Mn3 117.9(4) . . ?
C2B N2B Mn3 136.7(5) . . ?
C2B N2B N1B 105.4(5) . . ?
N1C N2C Mn5 118.7(4) . . ?
C2C N2C Mn5 136.0(4) . . ?
C2C N2C N1C 104.7(5) . . ?
N1D N2D Mn4 118.7(4) . . ?
C2D N2D Mn4 136.2(5) . . ?
C2D N2D N1D 105.1(6) . . ?
C2A N3A C1A 103.5(6) . . ?
C2B N3B C1B 101.9(6) . . ?
C1C N3C C2C 101.9(5) . . ?
C2D N3D C1D 103.1(6) . . ?
H4AA N4A H4AB 120.0 . . ?
C2A N4A H4AA 120.0 . . ?
C2A N4A H4AB 120.0 . . ?
H4BA N4B H4BB 107.5 . . ?
C2B N4B H4BA 108.7 . . ?
C2B N4B H4BB 111.7 . . ?
H4CA N4C H4CB 108.9 . . ?
C2C N4C H4CA 109.8 . . ?
C2C N4C H4CB 108.9 . . ?
H4DA N4D H4DB 107.6 . . ?
C2D N4D H4DA 110.3 . . ?
C2D N4D H4DB 109.5 . . ?
C1A N5A Mn4 122.8(5) . . ?
C3A N5A Mn4 120.1(5) . . ?
C3A N5A C1A 117.1(6) . . ?
C1B N5B Mn5 124.1(4) . . ?
C3B N5B Mn5 119.2(5) . . ?
C3B N5B C1B 116.7(6) . . ?
C1C N5C Mn2 123.6(4) . . ?
C3C N5C Mn2 120.5(4) . . ?
C3C N5C C1C 115.8(6) . . ?
C1D N5D Mn3 123.8(4) . . ?
C3D N5D Mn3 118.9(5) . . ?
C3D N5D C1D 117.2(6) . . ?
O3 C1 C2 114.4(6) . . ?
O4 C1 O3 126.0(7) . . ?
O4 C1 C2 119.5(7) . . ?
N1A C1A N3A 113.7(6) . . ?
N1A C1A N5A 120.3(6) . . ?
N3A C1A N5A 125.9(7) . . ?
N1B C1B N3B 114.9(6) . . ?
N1B C1B N5B 119.3(6) . . ?
N3B C1B N5B 125.7(6) . . ?
N1C C1C N3C 114.6(6) . . ?
N1C C1C N5C 120.0(6) . . ?
N3C C1C N5C 125.4(6) . . ?
N1D C1D N3D 113.2(6) . . ?
N1D C1D N5D 120.6(6) . . ?
N3D C1D N5D 126.1(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3A C2A N2A 111.3(6) . . ?
N4A C2A N2A 123.2(7) . . ?
N4A C2A N3A 125.3(7) . . ?
N2B C2B N4B 123.7(6) . . ?
N3B C2B N2B 113.0(6) . . ?
N3B C2B N4B 123.2(7) . . ?
N2C C2C N3C 113.2(6) . . ?
N2C C2C N4C 122.3(6) . . ?
N3C C2C N4C 124.5(6) . . ?
N2D C2D N4D 121.4(7) . . ?
N3D C2D N2D 113.4(7) . . ?
N3D C2D N4D 125.2(7) . . ?
O5 C3 O6 125.3(6) . . ?
O5 C3 C4 120.1(6) . . ?
O6 C3 C4 114.7(6) . . ?
N5A C3A H3A 117.3 . . ?
N5A C3A C4A 125.3(7) . . ?
C4A C3A H3A 117.3 . . ?
N5B C3B H3B 117.2 . . ?
N5B C3B C4B 125.5(8) . . ?
C4B C3B H3B 117.2 . . ?
N5C C3C H3C 117.0 . . ?
N5C C3C C4C 126.1(6) . . ?
C4C C3C H3C 117.0 . . ?
N5D C3D H3D 117.9 . . ?
N5D C3D C4D 124.2(6) . . ?
C4D C3D H3D 117.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5A C4A C3A 124.5(7) . . ?
C5A C4A C9A 118.6(8) . . ?
C9A C4A C3A 116.7(8) . . ?
C5B C4B C3B 123.9(7) . . ?
C9B C4B C3B 117.3(8) . . ?
C9B C4B C5B 118.6(7) . . ?
C5C C4C C3C 123.5(6) . . ?
C9C C4C C3C 117.3(6) . . ?
C9C C4C C5C 118.9(6) . . ?
C5D C4D C3D 124.7(6) . . ?
C9D C4D C3D 116.8(6) . . ?
C9D C4D C5D 118.3(6) . . ?
O7 C5 C6 115.4(8) . . ?
O8 C5 O7 126.0(8) . . ?
O8 C5 C6 118.6(8) . . ?
O5A C5A C4A 123.5(7) . . ?
O5A C5A C6A 116.5(8) . . ?
C4A C5A C6A 119.8(8) . . ?
O5B C5B C4B 124.0(7) . . ?
O5B C5B C6B 117.6(8) . . ?
C4B C5B C6B 118.2(8) . . ?
O5C C5C C4C 124.0(6) . . ?
O5C C5C C6C 117.4(6) . . ?
C6C C5C C4C 118.5(7) . . ?
O5D C5D C4D 122.9(6) . . ?
O5D C5D C6D 117.7(6) . . ?
C6D C5D C4D 119.4(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5A C6A H6AA 120.3 . . ?
C7A C6A C5A 119.4(9) . . ?
C7A C6A H6AA 120.3 . . ?
C5B C6B H6BA 119.6 . . ?
C7B C6B C5B 120.8(9) . . ?
C7B C6B H6BA 119.6 . . ?
C5C C6C H6CA 119.5 . . ?
C7C C6C C5C 121.1(7) . . ?
C7C C6C H6CA 119.5 . . ?
C5D C6D H6D 119.9 . . ?
C7D C6D C5D 120.2(7) . . ?
C7D C6D H6D 119.9 . . ?
O9 C7 O10 126.2(7) . . ?
O9 C7 C8 118.9(7) . . ?
O10 C7 C8 114.9(7) . . ?
C6A C7A H7A 119.6 . . ?
C8A C7A C6A 120.7(9) . . ?
C8A C7A H7A 119.6 . . ?
C6B C7B H7B 119.3 . . ?
C8B C7B C6B 121.3(9) . . ?
C8B C7B H7B 119.3 . . ?
C6C C7C H7C 119.4 . . ?
C6C C7C C8C 121.1(7) . . ?
C8C C7C H7C 119.4 . . ?
C6D C7D H7D 119.6 . . ?
C8D C7D C6D 120.9(7) . . ?
C8D C7D H7D 119.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7A C8A H8AA 119.9 . . ?
C7A C8A C9A 120.1(10) . . ?
C9A C8A H8AA 119.9 . . ?
C7B C8B H8BA 120.7 . . ?
C9B C8B C7B 118.5(9) . . ?
C9B C8B H8BA 120.7 . . ?
C7C C8C H8CA 120.7 . . ?
C9C C8C C7C 118.6(7) . . ?
C9C C8C H8CA 120.7 . . ?
C7D C8D H8D 120.2 . . ?
C7D C8D C9D 119.7(7) . . ?
C9D C8D H8D 120.2 . . ?
C4A C9A H9A 119.3 . . ?
C8A C9A C4A 121.3(9) . . ?
C8A C9A H9A 119.3 . . ?
C4B C9B H9B 118.8 . . ?
C8B C9B C4B 122.4(9) . . ?
C8B C9B H9B 118.8 . . ?
C4C C9C H9C 119.1 . . ?
C8C C9C C4C 121.8(7) . . ?
C8C C9C H9C 119.1 . . ?
C4D C9D H9D 119.2 . . ?
C8D C9D C4D 121.5(7) . . ?
C8D C9D H9D 119.2 . . ?
H1SA C1SA H1SB 108.6 . . ?
C2SA C1SA H1SA 110.3 . . ?
C2SA C1SA H1SB 110.3 . . ?
N1SB C1SA H1SA 110.3 . . ?
N1SB C1SA H1SB 110.3 . . ?
N1SB C1SA C2SA 106.9(13) . . ?
N1SA C1SA C2SA 131.8(13) . . ?
H1SC C1SC H1SD 106.6 . . ?
H1SE C1SC H1SF 111.1 . . ?
C2SC C1SC H1SC 106.7 . . ?
C2SC C1SC H1SD 106.7 . . ?
C2SC C1SC H1SE 113.9 . . ?
C2SC C1SC H1SF 113.9 . . ?
C2SC C1SC N1SB 122.4(12) . . ?
C2SC C1SC N1SA 89(3) . . ?
N1SB C1SC H1SC 106.7 . . ?
N1SB C1SC H1SD 106.7 . . ?
N1SA C1SC H1SE 113.9 . . ?
N1SA C1SC H1SF 113.9 . . ?
C1SA C2SA H2SA 109.5 . . ?
C1SA C2SA H2SB 109.5 . . ?
C1SA C2SA H2SC 109.5 . . ?
H2SA C2SA H2SB 109.5 . . ?
H2SA C2SA H2SC 109.5 . . ?
H2SB C2SA H2SC 109.5 . . ?
C1SC C2SC H2SD 109.5 . . ?
C1SC C2SC H2SE 109.5 . . ?
C1SC C2SC H2SF 109.5 . . ?
H2SD C2SC H2SE 109.5 . . ?
H2SD C2SC H2SF 109.5 . . ?
H2SE C2SC H2SF 109.5 . . ?
C1SA N1SB C1SC 116.2(11) . . ?
C1SA N1SB H1SG 103.6 . . ?
C1SA N1SB C1SB 116.3(16) . . ?
C1SC N1SB H1SG 103.6 . . ?
C1SC N1SB C1SB 111.4(11) . . ?
C1SB N1SB H1SG 103.6 . . ?
N1SB C1SB H1SH 109.1 . . ?
N1SB C1SB H1SI 109.1 . . ?
H1SH C1SB H1SI 107.8 . . ?
C2SB C1SB N1SB 112.6(18) . . ?
C2SB C1SB H1SH 109.1 . . ?
C2SB C1SB H1SI 109.1 . . ?
C1SB C2SB H2SG 109.5 . . ?
C1SB C2SB H2SH 109.5 . . ?
C1SB C2SB H2SI 109.5 . . ?
H2SG C2SB H2SH 109.5 . . ?
H2SG C2SB H2SI 109.5 . . ?
H2SH C2SB H2SI 109.5 . . ?
C1SA N1SA C1SC 115.5(13) . . ?
C1SA N1SA H1SJ 90.3 . . ?
C1SC N1SA H1SJ 90.3 . . ?
C1SD N1SA C1SA 122.2(15) . . ?
C1SD N1SA C1SC 122.2(15) . . ?
C1SD N1SA H1SJ 90.3 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SM 109.5 . . ?
O1S C1S H1SN 109.5 . . ?
O1S C1S H1SO 109.5 . . ?
H1SM C1S H1SN 109.5 . . ?
H1SM C1S H1SO 109.5 . . ?
H1SN C1S H1SO 109.5 . . ?
N2S C2S1 C2S2 178.9(12) . . ?
C2S1 C2S2 H2SJ 109.5 . . ?
C2S1 C2S2 H2SK 109.5 . . ?
C2S1 C2S2 H2SL 109.5 . . ?
H2SJ C2S2 H2SK 109.5 . . ?
H2SJ C2S2 H2SL 109.5 . . ?
H2SK C2S2 H2SL 109.5 . . ?
C2SD C1SD H1SK 108.7 . . ?
C2SD C1SD H1SL 108.7 . . ?
N1SA C1SD C2SD 114(3) . . ?
N1SA C1SD H1SK 108.7 . . ?
N1SA C1SD H1SL 108.7 . . ?
H1SK C1SD H1SL 107.6 . . ?

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
N4A H4AA O1S 0.88 2.13 2.810(10) 133.2 1_565
N4A H4AB O5C 0.88 2.07 2.795(9) 139.2 .
N4B H4BA O5D 0.87 2.09 2.796(8) 138.3 .
N4B H4BB N3A 0.87 2.11 2.960(9) 165.0 1_545
N4C H4CB N3D 0.86 2.11 2.948(9) 163.0 1_655
N4D H4DB O5A 0.87 2.13 2.798(10) 133.0 .
C2 H2C O1S 0.98 2.61 3.375(11) 135.3 .
C3C H3C N2S 0.95 2.69 3.405(12) 133.1 1_655
O1S H1S O4 0.84 1.94 2.711(9) 151.8 .
C1S H1SO O3 0.98 2.54 3.132(11) 118.8 3_666

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 N1A N2A Mn2 3.5(5) . . . . ?
Mn1 N1A N2A C2A 178.4(4) . . . . ?
Mn1 N1A C1A N3A -178.1(5) . . . . ?
Mn1 N1A C1A N5A -0.6(11) . . . . ?
Mn1 N1B N2B Mn3 12.4(5) . . . . ?
Mn1 N1B N2B C2B -168.8(4) . . . . ?
Mn1 N1B C1B N3B 164.8(5) . . . . ?
Mn1 N1B C1B N5B -18.6(10) . . . . ?
Mn1 N1C N2C Mn5 -14.8(6) . . . . ?
Mn1 N1C N2C C2C 172.6(5) . . . . ?
Mn1 N1C C1C N3C -170.0(6) . . . . ?
Mn1 N1C C1C N5C 12.1(11) . . . . ?
Mn1 N1D N2D Mn4 -5.5(6) . . . . ?
Mn1 N1D N2D C2D 176.5(6) . . . . ?
Mn1 N1D C1D N3D -174.5(6) . . . . ?
Mn1 N1D C1D N5D 9.6(12) . . . . ?
Mn2 O3 C1 O4 29.7(11) . . . . ?
Mn2 O3 C1 C2 -152.7(5) . . . . ?
Mn2 O5 C3 O6 18.7(9) . . . . ?
Mn2 O5 C3 C4 -162.6(5) . . . . ?
Mn2 O5C C5C C4C -32.6(10) . . . . ?
Mn2 O5C C5C C6C 151.2(5) . . . . ?
Mn2 N2A C2A N3A 174.3(5) . . . . ?
Mn2 N2A C2A N4A -2.3(12) . . . . ?
Mn2 N5C C1C N1C -12.8(9) . . . . ?
Mn2 N5C C1C N3C 169.4(5) . . . . ?
Mn2 N5C C3C C4C 5.4(10) . . . . ?
Mn3 O4 C1 O3 4.6(10) . . . . ?
Mn3 O4 C1 C2 -173.0(5) . . . . ?
Mn3 O5D C5D C4D -39.1(8) . . . . ?
Mn3 O5D C5D C6D 143.8(5) . . . . ?
Mn3 O6 C3 O5 24.8(11) . . . . ?
Mn3 O6 C3 C4 -154.0(5) . . . . ?
Mn3 N2B C2B N3B 178.0(5) . . . . ?
Mn3 N2B C2B N4B -4.2(11) . . . . ?
Mn3 N5D C1D N1D -1.0(9) . . . . ?
Mn3 N5D C1D N3D -176.4(6) . . . . ?
Mn3 N5D C3D C4D 12.3(10) . . . . ?
Mn4 O5A C5A C4A 38.2(11) . . . . ?
Mn4 O5A C5A C6A -146.4(6) . . . . ?
Mn4 O7 C5 O8 -24.9(14) . . . . ?
Mn4 O7 C5 C6 154.5(7) . . . . ?
Mn4 O9 C7 O10 -10.0(11) . . . . ?
Mn4 O9 C7 C8 170.6(6) . . . . ?
Mn4 N2D C2D N3D -178.5(6) . . . . ?
Mn4 N2D C2D N4D 2.9(17) . . . . ?
Mn4 N5A C1A N1A 0.6(8) . . . . ?
Mn4 N5A C1A N3A 177.8(5) . . . . ?
Mn4 N5A C3A C4A -7.2(10) . . . . ?
Mn5 O5B C5B C4B 32.8(11) . . . . ?
Mn5 O5B C5B C6B -152.0(6) . . . . ?
Mn5 O8 C5 O7 -5.2(12) . . . . ?
Mn5 O8 C5 C6 175.4(7) . . . . ?
Mn5 O10 C7 O9 -29.2(12) . . . . ?
Mn5 O10 C7 C8 150.2(6) . . . . ?
Mn5 N2C C2C N3C -169.9(5) . . . . ?
Mn5 N2C C2C N4C 10.8(12) . . . . ?
Mn5 N5B C1B N1B 8.0(8) . . . . ?
Mn5 N5B C1B N3B -175.9(5) . . . . ?
Mn5 N5B C3B C4B -13.5(10) . . . . ?
O3 Mn2 O1 Mn1 139.4(2) . . . . ?
O3 Mn2 O1 Mn3 -41.9(3) . . . . ?
O3 Mn2 O5C C5C -47.5(6) . . . . ?
O4 Mn3 O1 Mn1 -123.3(2) . . . . ?
O4 Mn3 O1 Mn2 58.0(3) . . . . ?
O4 Mn3 O5D C5D -129.1(5) . . . . ?
O5 Mn2 O1 Mn1 -125.7(3) . . . . ?
O5 Mn2 O1 Mn3 53.0(3) . . . . ?
O5 Mn2 O5C C5C -142.5(6) . . . . ?
O5A C5A C6A C7A -173.7(9) . . . . ?
O5B C5B C6B C7B -177.7(9) . . . . ?
O5C C5C C6C C7C 177.1(7) . . . . ?
O5D C5D C6D C7D -179.4(7) . . . . ?
O6 Mn3 O1 Mn1 147.7(2) . . . . ?
O6 Mn3 O1 Mn2 -31.0(3) . . . . ?
O6 Mn3 O5D C5D -40.1(5) . . . . ?
O7 Mn4 O2 Mn1 -137.1(3) . . . . ?
O7 Mn4 O2 Mn5 43.3(3) . . . . ?
O7 Mn4 O5A C5A 42.5(6) . . . . ?
O8 Mn5 O2 Mn1 123.4(3) . . . . ?
O8 Mn5 O2 Mn4 -57.0(3) . . . . ?
O8 Mn5 O5B C5B 135.5(6) . . . . ?
O9 Mn4 O2 Mn1 126.2(3) . . . . ?
O9 Mn4 O2 Mn5 -53.4(3) . . . . ?
O9 Mn4 O5A C5A 139.4(6) . . . . ?
O10 Mn5 O2 Mn1 -145.3(3) . . . . ?
O10 Mn5 O2 Mn4 34.3(3) . . . . ?
O10 Mn5 O5B C5B 44.1(6) . . . . ?
N1A Mn1 O1 Mn2 36.4(3) . . . . ?
N1A Mn1 O1 Mn3 -142.3(3) . . . . ?
N1A Mn1 O2 Mn4 49.9(3) . . . . ?
N1A Mn1 O2 Mn5 -130.5(3) . . . . ?
N1A N2A C2A N3A 0.5(8) . . . . ?
N1A N2A C2A N4A -176.0(8) . . . . ?
N1B Mn1 O1 Mn2 -146.2(3) . . . . ?
N1B Mn1 O1 Mn3 35.0(3) . . . . ?
N1B Mn1 O2 Mn4 -127.4(3) . . . . ?
N1B Mn1 O2 Mn5 52.2(3) . . . . ?
N1B N2B C2B N3B -0.4(7) . . . . ?
N1B N2B C2B N4B 177.4(7) . . . . ?
N1C Mn1 O1 Mn2 -55.4(3) . . . . ?
N1C Mn1 O1 Mn3 125.9(3) . . . . ?
N1C Mn1 O2 Mn4 141.7(3) . . . . ?
N1C Mn1 O2 Mn5 -38.7(3) . . . . ?
N1C N2C C2C N3C 0.8(8) . . . . ?
N1C N2C C2C N4C -178.5(7) . . . . ?
N1D Mn1 O1 Mn2 124.3(3) . . . . ?
N1D Mn1 O1 Mn3 -54.4(3) . . . . ?
N1D Mn1 O2 Mn4 -38.0(3) . . . . ?
N1D Mn1 O2 Mn5 141.6(3) . . . . ?
N1D N2D C2D N3D -1.1(11) . . . . ?
N1D N2D C2D N4D -179.7(10) . . . . ?
N2A Mn2 O1 Mn1 -35.7(3) . . . . ?
N2A Mn2 O1 Mn3 143.0(3) . . . . ?
N2A Mn2 O5C C5C 127.5(6) . . . . ?
N2A N1A C1A N3A 0.3(7) . . . . ?
N2A N1A C1A N5A 177.7(5) . . . . ?
N2B Mn3 O1 Mn1 -31.3(3) . . . . ?
N2B Mn3 O1 Mn2 150.0(3) . . . . ?
N2B Mn3 O5D C5D 138.8(5) . . . . ?
N2B N1B C1B N3B 0.7(8) . . . . ?
N2B N1B C1B N5B 177.2(5) . . . . ?
N2C Mn5 O2 Mn1 33.0(3) . . . . ?
N2C Mn5 O2 Mn4 -147.4(3) . . . . ?
N2C Mn5 O5B C5B -134.2(6) . . . . ?
N2C N1C C1C N3C 0.8(8) . . . . ?
N2C N1C C1C N5C -177.2(6) . . . . ?
N2D Mn4 O2 Mn1 35.9(3) . . . . ?
N2D Mn4 O2 Mn5 -143.7(3) . . . . ?
N2D Mn4 O5A C5A -130.3(6) . . . . ?
N2D N1D C1D N3D -1.6(9) . . . . ?
N2D N1D C1D N5D -177.5(6) . . . . ?
N5A Mn4 O2 Mn1 -52.5(3) . . . . ?
N5A Mn4 O2 Mn5 127.9(3) . . . . ?
N5A Mn4 O5A C5A -41.5(6) . . . . ?
N5A C3A C4A C5A -10.8(13) . . . . ?
N5A C3A C4A C9A 174.8(8) . . . . ?
N5B Mn5 O2 Mn1 -58.7(3) . . . . ?
N5B Mn5 O2 Mn4 120.9(3) . . . . ?
N5B Mn5 O5B C5B -42.1(6) . . . . ?
N5B C3B C4B C5B -11.1(13) . . . . ?
N5B C3B C4B C9B 173.9(8) . . . . ?
N5C Mn2 O1 Mn1 54.9(3) . . . . ?
N5C Mn2 O1 Mn3 -126.5(3) . . . . ?
N5C Mn2 O5C C5C 36.7(6) . . . . ?
N5C C3C C4C C5C 11.5(11) . . . . ?
N5C C3C C4C C9C -174.4(7) . . . . ?
N5D Mn3 O1 Mn1 59.7(3) . . . . ?
N5D Mn3 O1 Mn2 -119.0(3) . . . . ?
N5D Mn3 O5D C5D 47.8(5) . . . . ?
N5D C3D C4D C5D 13.5(12) . . . . ?
N5D C3D C4D C9D -170.5(7) . . . . ?
C1A N1A N2A Mn2 -175.3(4) . . . . ?
C1A N1A N2A C2A -0.5(7) . . . . ?
C1A N3A C2A N2A -0.4(8) . . . . ?
C1A N3A C2A N4A 176.1(8) . . . . ?
C1A N5A C3A C4A 173.2(7) . . . . ?
C1B N1B N2B Mn3 -178.9(4) . . . . ?
C1B N1B N2B C2B -0.2(7) . . . . ?
C1B N3B C2B N2B 0.8(8) . . . . ?
C1B N3B C2B N4B -177.1(7) . . . . ?
C1B N5B C3B C4B 169.9(7) . . . . ?
C1C N1C N2C Mn5 171.7(5) . . . . ?
C1C N1C N2C C2C -0.9(7) . . . . ?
C1C N3C C2C N2C -0.3(9) . . . . ?
C1C N3C C2C N4C 178.9(8) . . . . ?
C1C N5C C3C C4C -178.2(6) . . . . ?
C1D N1D N2D Mn4 179.6(5) . . . . ?
C1D N1D N2D C2D 1.6(8) . . . . ?
C1D N3D C2D N2D 0.2(11) . . . . ?
C1D N3D C2D N4D 178.7(11) . . . . ?
C1D N5D C3D C4D -172.0(7) . . . . ?
C2A N3A C1A N1A 0.1(8) . . . . ?
C2A N3A C1A N5A -177.2(7) . . . . ?
C2B N3B C1B N1B -0.9(8) . . . . ?
C2B N3B C1B N5B -177.2(6) . . . . ?
C2C N3C C1C N1C -0.3(8) . . . . ?
C2C N3C C1C N5C 177.5(7) . . . . ?
C2D N3D C1D N1D 0.9(10) . . . . ?
C2D N3D C1D N5D 176.6(8) . . . . ?
C3A N5A C1A N1A -179.8(6) . . . . ?
C3A N5A C1A N3A -2.7(10) . . . . ?
C3A C4A C5A O5A -1.7(13) . . . . ?
C3A C4A C5A C6A -177.0(8) . . . . ?
C3A C4A C9A C8A 176.2(10) . . . . ?
C3B N5B C1B N1B -175.7(6) . . . . ?
C3B N5B C1B N3B 0.5(10) . . . . ?
C3B C4B C5B O5B 4.7(13) . . . . ?
C3B C4B C5B C6B -170.5(8) . . . . ?
C3B C4B C9B C8B 171.9(9) . . . . ?
C3C N5C C1C N1C 170.8(6) . . . . ?
C3C N5C C1C N3C -6.9(10) . . . . ?
C3C C4C C5C O5C -0.4(11) . . . . ?
C3C C4C C5C C6C 175.8(7) . . . . ?
C3C C4C C9C C8C -177.6(7) . . . . ?
C3D N5D C1D N1D -176.5(7) . . . . ?
C3D N5D C1D N3D 8.1(11) . . . . ?
C3D C4D C5D O5D -3.1(11) . . . . ?
C3D C4D C5D C6D 174.0(7) . . . . ?
C3D C4D C9D C8D -177.0(8) . . . . ?
C4A C5A C6A C7A 2.0(13) . . . . ?
C4B C5B C6B C7B -2.1(14) . . . . ?
C4C C5C C6C C7C 0.7(11) . . . . ?
C4D C5D C6D C7D 3.3(11) . . . . ?
C5A C4A C9A C8A 1.3(15) . . . . ?
C5A C6A C7A C8A 0.0(16) . . . . ?
C5B C4B C9B C8B -3.4(14) . . . . ?
C5B C6B C7B C8B -1.5(17) . . . . ?
C5C C4C C9C C8C -3.2(11) . . . . ?
C5C C6C C7C C8C -1.7(12) . . . . ?
C5D C4D C9D C8D -0.7(11) . . . . ?
C5D C6D C7D C8D -1.9(12) . . . . ?
C6A C7A C8A C9A -1.2(19) . . . . ?
C6B C7B C8B C9B 2.7(17) . . . . ?
C6C C7C C8C C9C 0.2(12) . . . . ?
C6D C7D C8D C9D -0.8(13) . . . . ?
C7A C8A C9A C4A 0.6(18) . . . . ?
C7B C8B C9B C4B -0.2(16) . . . . ?
C7C C8C C9C C4C 2.3(12) . . . . ?
C7D C8D C9D C4D 2.1(13) . . . . ?
C9A C4A C5A O5A 172.7(8) . . . . ?
C9A C4A C5A C6A -2.6(12) . . . . ?
C9B C4B C5B O5B 179.7(7) . . . . ?
C9B C4B C5B C6B 4.5(12) . . . . ?
C9C C4C C5C O5C -174.5(7) . . . . ?
C9C C4C C5C C6C 1.7(10) . . . . ?
C9D C4D C5D O5D -179.1(6) . . . . ?
C9D C4D C5D C6D -2.1(10) . . . . ?
C1SA N1SB C1SB C2SB 56(3) . . . . ?
C1SA N1SA C1SD C2SD -95(5) . . . . ?
C1SC N1SB C1SB C2SB -168.0(19) . . . . ?
C1SC N1SA C1SD C2SD 86(5) . . . . ?
C2SA C1SA N1SB C1SC -80.9(17) . . . . ?
C2SA C1SA N1SB C1SB 53.2(19) . . . . ?
C2SA C1SA N1SA C1SC -3(6) . . . . ?
C2SA C1SA N1SA C1SD 178(3) . . . . ?
C2SC C1SC N1SB C1SA -39(2) . . . . ?
C2SC C1SC N1SB C1SB -175.2(17) . . . . ?
C2SC C1SC N1SA C1SA -105(4) . . . . ?
C2SC C1SC N1SA C1SD 74(5) . . . . ?

_shelx_SHELXL_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
