# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1046114'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H13 Mn2 N2 O12 P'
_chemical_formula_weight         458.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.8041(3)
_cell_length_b                   16.2451(3)
_cell_length_c                   11.5352(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.837(2)
_cell_angle_gamma                90.00
_cell_volume                     2954.92(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7501
_cell_measurement_theta_min      3.8440
_cell_measurement_theta_max      72.6160

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    15.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18797
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.71
_diffrn_reflns_theta_max         67.07
_reflns_number_total             5270
_reflns_number_gt                4648
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0773P)²+1.1087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5270
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.80625(3) 0.41538(3) 0.21749(4) 0.01744(14) Uani 1 1 d . . .
Mn2 Mn 0.64177(3) 0.53986(3) 0.30518(5) 0.01940(15) Uani 1 1 d . . .
Mn3 Mn 0.30920(3) 0.41403(3) 0.19972(4) 0.01796(15) Uani 1 1 d . . .
Mn4 Mn 0.14426(3) 0.54177(3) 0.28377(4) 0.01864(15) Uani 1 1 d . . .
P1 P 0.24987(5) 0.21556(5) 0.17048(7) 0.02029(19) Uani 1 1 d . . .
P2 P 0.24551(5) 0.72191(5) 0.23775(7) 0.01937(19) Uani 1 1 d . . .
O1 O 0.26251(17) 0.29994(15) 0.2235(2) 0.0325(6) Uani 1 1 d . . .
O2 O 0.31451(16) 0.15535(16) 0.2227(2) 0.0309(6) Uani 1 1 d . . .
O3 O 0.24398(16) 0.21493(19) 0.0398(2) 0.0363(6) Uani 1 1 d . . .
O4 O 0.15841(15) 0.18866(16) 0.2096(2) 0.0302(6) Uani 1 1 d . . .
H1 H 0.1572 0.1386 0.2181 0.045 Uiso 1 1 calc R . .
O5 O 0.17731(17) 0.66323(16) 0.2728(2) 0.0322(6) Uani 1 1 d . . .
O6 O 0.24206(15) 0.80061(15) 0.3062(2) 0.0263(5) Uani 1 1 d . . .
O7 O 0.24373(15) 0.73353(18) 0.1083(2) 0.0340(6) Uani 1 1 d . . .
O8 O 0.33633(16) 0.68390(17) 0.2804(2) 0.0320(6) Uani 1 1 d . . .
H2 H 0.3392 0.6361 0.2580 0.048 Uiso 1 1 calc R . .
O9 O 0.74834(15) 0.45888(15) 0.3694(2) 0.0240(5) Uani 1 1 d . . .
O10 O 0.84333(16) 0.44284(17) 0.5197(2) 0.0297(6) Uani 1 1 d . . .
O11 O 0.65097(15) 0.54878(17) 0.4999(2) 0.0273(6) Uani 1 1 d . . .
O12 O 0.74640(15) 0.53316(16) 0.6502(2) 0.0239(5) Uani 1 1 d . . .
O13 O 0.56566(15) 0.42592(16) 0.3129(2) 0.0293(6) Uani 1 1 d . . .
O14 O 0.43754(14) 0.37705(15) 0.2569(2) 0.0264(5) Uani 1 1 d . . .
O15 O 0.51487(16) 0.57802(17) 0.2555(3) 0.0385(7) Uani 1 1 d . . .
O16 O 0.38401(15) 0.53219(15) 0.2145(2) 0.0289(6) Uani 1 1 d . . .
O17 O 0.32866(16) 0.42335(16) 0.0117(2) 0.0265(5) Uani 1 1 d . . .
O18 O 0.29633(14) 0.50360(15) -0.14246(19) 0.0216(5) Uani 1 1 d . . .
O19 O 0.20540(14) 0.49599(15) 0.12584(19) 0.0223(5) Uani 1 1 d . . .
O20 O 0.16457(15) 0.56611(16) -0.0344(2) 0.0261(5) Uani 1 1 d . . .
O21 O 0.06995(15) 0.42700(15) 0.2846(2) 0.0285(6) Uani 1 1 d . . .
O22 O -0.06091(14) 0.37838(15) 0.2499(2) 0.0262(5) Uani 1 1 d . . .
O23 O 0.01244(15) 0.58032(16) 0.2659(3) 0.0320(6) Uani 1 1 d . . .
O24 O -0.12023(15) 0.53364(15) 0.2488(3) 0.0305(6) Uani 1 1 d . . .
N1 N -0.10292(18) 0.2483(2) 0.5461(3) 0.0292(7) Uani 1 1 d . . .
H3 H -0.1384 0.2432 0.4832 0.035 Uiso 1 1 calc R . .
H4 H -0.1262 0.2805 0.5976 0.035 Uiso 1 1 calc R . .
H5 H -0.0925 0.1989 0.5771 0.035 Uiso 1 1 calc R . .
N2 N 0.10074(18) 0.27427(19) 0.3989(3) 0.0265(6) Uani 1 1 d . . .
H6 H 0.1227 0.2471 0.3411 0.032 Uiso 1 1 calc R . .
H7 H 0.1392 0.2780 0.4586 0.032 Uiso 1 1 calc R . .
H8 H 0.0856 0.3246 0.3750 0.032 Uiso 1 1 calc R . .
N3 N -0.61611(18) 0.2420(2) 0.4354(3) 0.0320(7) Uani 1 1 d . . .
H9 H -0.6173 0.2574 0.3613 0.038 Uiso 1 1 calc R . .
H10 H -0.6615 0.2619 0.4676 0.038 Uiso 1 1 calc R . .
H11 H -0.6164 0.1873 0.4396 0.038 Uiso 1 1 calc R . .
N4 N -0.38706(18) 0.2923(2) 0.4738(3) 0.0289(7) Uani 1 1 d . . .
H12 H -0.3980 0.3382 0.4334 0.035 Uiso 1 1 calc R . .
H13 H -0.3399 0.2693 0.4507 0.035 Uiso 1 1 calc R . .
H14 H -0.3801 0.3044 0.5491 0.035 Uiso 1 1 calc R . .
C1 C 0.7766(2) 0.4696(2) 0.4725(3) 0.0205(7) Uani 1 1 d . . .
C2 C 0.7181(2) 0.5231(2) 0.5464(3) 0.0197(6) Uani 1 1 d . . .
C3 C 0.4905(2) 0.4333(2) 0.2735(3) 0.0213(7) Uani 1 1 d . . .
C4 C 0.4607(2) 0.5229(2) 0.2446(3) 0.0227(7) Uani 1 1 d . . .
C5 C 0.2862(2) 0.4775(2) -0.0415(3) 0.0189(6) Uani 1 1 d . . .
C6 C 0.21145(19) 0.5179(2) 0.0219(3) 0.0187(6) Uani 1 1 d . . .
C7 C -0.0085(2) 0.4348(2) 0.2638(3) 0.0211(7) Uani 1 1 d . . .
C8 C -0.0413(2) 0.5247(2) 0.2590(3) 0.0218(7) Uani 1 1 d . . .
C9 C -0.0218(2) 0.2858(2) 0.5128(3) 0.0314(8) Uani 1 1 d . . .
H15 H 0.0138 0.2979 0.5825 0.038 Uiso 1 1 calc R . .
H16 H -0.0339 0.3373 0.4725 0.038 Uiso 1 1 calc R . .
C10 C 0.0250(2) 0.2294(2) 0.4359(3) 0.0296(8) Uani 1 1 d . . .
H17 H -0.0120 0.2155 0.3671 0.036 Uiso 1 1 calc R . .
C11 C 0.0550(3) 0.1506(3) 0.4965(4) 0.0386(9) Uani 1 1 d . . .
H18 H 0.0926 0.1218 0.4487 0.058 Uiso 1 1 calc R . .
H19 H 0.0069 0.1164 0.5093 0.058 Uiso 1 1 calc R . .
H20 H 0.0842 0.1639 0.5697 0.058 Uiso 1 1 calc R . .
C12 C -0.5388(2) 0.2740(3) 0.4978(3) 0.0317(8) Uani 1 1 d . . .
H21 H -0.5410 0.2633 0.5803 0.038 Uiso 1 1 calc R . .
H22 H -0.5359 0.3331 0.4870 0.038 Uiso 1 1 calc R . .
C13 C -0.4592(2) 0.2338(2) 0.4539(3) 0.0274(8) Uani 1 1 d . . .
H23 H -0.4686 0.2238 0.3703 0.033 Uiso 1 1 calc R . .
C14 C -0.4356(3) 0.1533(3) 0.5135(4) 0.0411(10) Uani 1 1 d . . .
H24 H -0.3882 0.1293 0.4780 0.062 Uiso 1 1 calc R . .
H25 H -0.4830 0.1163 0.5060 0.062 Uiso 1 1 calc R . .
H26 H -0.4206 0.1633 0.5943 0.062 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O6 2.026(2) 2_645 ?
Mn1 O9 2.150(2) . ?
Mn1 O22 2.192(2) 1_655 ?
Mn1 O20 2.212(2) 3_665 ?
Mn1 O18 2.218(2) 3_665 ?
Mn1 O24 2.262(3) 1_655 ?
Mn2 O2 2.032(3) 2_655 ?
Mn2 O15 2.140(3) . ?
Mn2 O13 2.213(3) . ?
Mn2 O9 2.225(2) . ?
Mn2 O11 2.245(2) . ?
Mn2 O18 2.286(2) 3_665 ?
Mn3 O1 2.020(3) . ?
Mn3 O12 2.170(2) 3_666 ?
Mn3 O14 2.175(2) . ?
Mn3 O17 2.216(2) . ?
Mn3 O19 2.237(2) . ?
Mn3 O16 2.255(3) . ?
Mn4 O5 2.047(3) . ?
Mn4 O23 2.172(2) . ?
Mn4 O21 2.204(3) . ?
Mn4 O12 2.207(2) 3_666 ?
Mn4 O19 2.245(2) . ?
Mn4 O10 2.276(2) 3_666 ?
P1 O3 1.504(3) . ?
P1 O1 1.509(3) . ?
P1 O2 1.510(3) . ?
P1 O4 1.604(2) . ?
P2 O7 1.503(3) . ?
P2 O6 1.506(3) . ?
P2 O5 1.514(3) . ?
P2 O8 1.609(2) . ?
O2 Mn2 2.032(3) 2_645 ?
O4 H1 0.8200 . ?
O6 Mn1 2.026(2) 2_655 ?
O8 H2 0.8200 . ?
O9 C1 1.254(4) . ?
O10 C1 1.233(4) . ?
O10 Mn4 2.277(2) 3_666 ?
O11 C2 1.230(4) . ?
O12 C2 1.260(4) . ?
O12 Mn3 2.170(2) 3_666 ?
O12 Mn4 2.207(2) 3_666 ?
O13 C3 1.249(4) . ?
O14 C3 1.245(4) . ?
O15 C4 1.240(4) . ?
O16 C4 1.247(4) . ?
O17 C5 1.243(4) . ?
O18 C5 1.260(4) . ?
O18 Mn1 2.218(2) 3_665 ?
O18 Mn2 2.286(2) 3_665 ?
O19 C6 1.261(4) . ?
O20 C6 1.232(4) . ?
O20 Mn1 2.212(2) 3_665 ?
O21 C7 1.254(4) . ?
O22 C7 1.237(4) . ?
O22 Mn1 2.192(2) 1_455 ?
O23 C8 1.238(4) . ?
O24 C8 1.254(4) . ?
O24 Mn1 2.262(2) 1_455 ?
N1 C9 1.492(5) . ?
N1 H3 0.8900 . ?
N1 H4 0.8900 . ?
N1 H5 0.8900 . ?
N2 C10 1.488(4) . ?
N2 H6 0.8900 . ?
N2 H7 0.8900 . ?
N2 H8 0.8900 . ?
N3 C12 1.472(4) . ?
N3 H9 0.8900 . ?
N3 H10 0.8900 . ?
N3 H11 0.8900 . ?
N4 C13 1.490(5) . ?
N4 H12 0.8900 . ?
N4 H13 0.8900 . ?
N4 H14 0.8900 . ?
C1 C2 1.562(5) . ?
C3 C4 1.559(5) . ?
C5 C6 1.574(5) . ?
C7 C8 1.550(5) . ?
C9 C10 1.504(5) . ?
C9 H15 0.9700 . ?
C9 H16 0.9700 . ?
C10 C11 1.519(5) . ?
C10 H17 0.9800 . ?
C11 H18 0.9600 . ?
C11 H19 0.9600 . ?
C11 H20 0.9600 . ?
C12 C13 1.533(5) . ?
C12 H21 0.9700 . ?
C12 H22 0.9700 . ?
C13 C14 1.512(5) . ?
C13 H23 0.9800 . ?
C14 H24 0.9600 . ?
C14 H25 0.9600 . ?
C14 H26 0.9600 . ?

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
O6 Mn1 O9 103.61(10) 2_645 . ?
O6 Mn1 O22 96.81(10) 2_645 1_655 ?
O9 Mn1 O22 113.95(9) . 1_655 ?
O6 Mn1 O20 95.56(10) 2_645 3_665 ?
O9 Mn1 O20 149.41(9) . 3_665 ?
O22 Mn1 O20 86.66(9) 1_655 3_665 ?
O6 Mn1 O18 103.55(9) 2_645 3_665 ?
O9 Mn1 O18 77.49(9) . 3_665 ?
O22 Mn1 O18 153.63(9) 1_655 3_665 ?
O20 Mn1 O18 74.96(8) 3_665 3_665 ?
O6 Mn1 O24 171.13(10) 2_645 1_655 ?
O9 Mn1 O24 80.38(10) . 1_655 ?
O22 Mn1 O24 74.32(9) 1_655 1_655 ?
O20 Mn1 O24 84.21(10) 3_665 1_655 ?
O18 Mn1 O24 84.98(9) 3_665 1_655 ?
O2 Mn2 O15 90.72(11) 2_655 . ?
O2 Mn2 O13 165.97(10) 2_655 . ?
O15 Mn2 O13 75.58(10) . . ?
O2 Mn2 O9 109.93(10) 2_655 . ?
O15 Mn2 O9 159.29(10) . . ?
O13 Mn2 O9 83.88(9) . . ?
O2 Mn2 O11 95.67(10) 2_655 . ?
O15 Mn2 O11 104.24(11) . . ?
O13 Mn2 O11 90.72(10) . . ?
O9 Mn2 O11 73.03(9) . . ?
O2 Mn2 O18 89.22(10) 2_655 3_665 ?
O15 Mn2 O18 108.32(11) . 3_665 ?
O13 Mn2 O18 92.21(10) . 3_665 ?
O9 Mn2 O18 74.63(8) . 3_665 ?
O11 Mn2 O18 147.00(9) . 3_665 ?
O1 Mn3 O12 94.79(11) . 3_666 ?
O1 Mn3 O14 92.70(10) . . ?
O12 Mn3 O14 106.63(9) 3_666 . ?
O1 Mn3 O17 105.74(11) . . ?
O12 Mn3 O17 147.56(9) 3_666 . ?
O14 Mn3 O17 97.37(9) . . ?
O1 Mn3 O19 109.42(10) . . ?
O12 Mn3 O19 75.10(9) 3_666 . ?
O14 Mn3 O19 157.70(9) . . ?
O17 Mn3 O19 74.50(8) . . ?
O1 Mn3 O16 164.82(11) . . ?
O12 Mn3 O16 80.87(10) 3_666 . ?
O14 Mn3 O16 74.84(9) . . ?
O17 Mn3 O16 84.81(10) . . ?
O19 Mn3 O16 83.66(9) . . ?
O5 Mn4 O23 87.90(10) . . ?
O5 Mn4 O21 162.54(10) . . ?
O23 Mn4 O21 74.71(9) . . ?
O5 Mn4 O12 110.83(10) . 3_666 ?
O23 Mn4 O12 156.30(10) . 3_666 ?
O21 Mn4 O12 86.39(9) . 3_666 ?
O5 Mn4 O19 98.27(10) . . ?
O23 Mn4 O19 118.72(10) . . ?
O21 Mn4 O19 88.96(10) . . ?
O12 Mn4 O19 74.21(8) 3_666 . ?
O5 Mn4 O10 87.14(11) . 3_666 ?
O23 Mn4 O10 94.66(10) . 3_666 ?
O21 Mn4 O10 95.67(10) . 3_666 ?
O12 Mn4 O10 72.76(9) 3_666 3_666 ?
O19 Mn4 O10 146.25(9) . 3_666 ?
O3 P1 O1 114.20(17) . . ?
O3 P1 O2 112.97(15) . . ?
O1 P1 O2 111.05(16) . . ?
O3 P1 O4 106.48(15) . . ?
O1 P1 O4 103.35(15) . . ?
O2 P1 O4 108.03(15) . . ?
O7 P2 O6 114.55(16) . . ?
O7 P2 O5 112.23(16) . . ?
O6 P2 O5 110.05(15) . . ?
O7 P2 O8 108.01(15) . . ?
O6 P2 O8 103.18(14) . . ?
O5 P2 O8 108.24(16) . . ?
P1 O1 Mn3 144.91(18) . . ?
P1 O2 Mn2 139.70(16) . 2_645 ?
P1 O4 H1 109.5 . . ?
P2 O5 Mn4 144.33(17) . . ?
P2 O6 Mn1 137.47(16) . 2_655 ?
P2 O8 H2 109.5 . . ?
C1 O9 Mn1 132.4(2) . . ?
C1 O9 Mn2 116.6(2) . . ?
Mn1 O9 Mn2 106.06(10) . . ?
C1 O10 Mn4 114.5(2) . 3_666 ?
C2 O11 Mn2 114.3(2) . . ?
C2 O12 Mn3 132.3(2) . 3_666 ?
C2 O12 Mn4 118.4(2) . 3_666 ?
Mn3 O12 Mn4 106.99(10) 3_666 3_666 ?
C3 O13 Mn2 114.3(2) . . ?
C3 O14 Mn3 116.6(2) . . ?
C4 O15 Mn2 116.5(2) . . ?
C4 O16 Mn3 114.4(2) . . ?
C5 O17 Mn3 115.2(2) . . ?
C5 O18 Mn1 115.2(2) . 3_665 ?
C5 O18 Mn2 138.0(2) . 3_665 ?
Mn1 O18 Mn2 101.81(9) 3_665 3_665 ?
C6 O19 Mn3 115.5(2) . . ?
C6 O19 Mn4 137.9(2) . . ?
Mn3 O19 Mn4 103.45(9) . . ?
C6 O20 Mn1 115.7(2) . 3_665 ?
C7 O21 Mn4 115.8(2) . . ?
C7 O22 Mn1 116.3(2) . 1_455 ?
C8 O23 Mn4 116.4(2) . . ?
C8 O24 Mn1 114.5(2) . 1_455 ?
C9 N1 H3 109.5 . . ?
C9 N1 H4 109.5 . . ?
H3 N1 H4 109.5 . . ?
C9 N1 H5 109.5 . . ?
H3 N1 H5 109.5 . . ?
H4 N1 H5 109.5 . . ?
C10 N2 H6 109.5 . . ?
C10 N2 H7 109.5 . . ?
H6 N2 H7 109.5 . . ?
C10 N2 H8 109.5 . . ?
H6 N2 H8 109.5 . . ?
H7 N2 H8 109.5 . . ?
C12 N3 H9 109.5 . . ?
C12 N3 H10 109.5 . . ?
H9 N3 H10 109.5 . . ?
C12 N3 H11 109.5 . . ?
H9 N3 H11 109.5 . . ?
H10 N3 H11 109.5 . . ?
C13 N4 H12 109.5 . . ?
C13 N4 H13 109.5 . . ?
H12 N4 H13 109.5 . . ?
C13 N4 H14 109.5 . . ?
H12 N4 H14 109.5 . . ?
H13 N4 H14 109.5 . . ?
O10 C1 O9 127.5(3) . . ?
O10 C1 C2 118.4(3) . . ?
O9 C1 C2 114.1(3) . . ?
O11 C2 O12 127.7(3) . . ?
O11 C2 C1 118.4(3) . . ?
O12 C2 C1 113.9(3) . . ?
O14 C3 O13 126.8(3) . . ?
O14 C3 C4 117.5(3) . . ?
O13 C3 C4 115.7(3) . . ?
O15 C4 O16 126.3(3) . . ?
O15 C4 C3 117.1(3) . . ?
O16 C4 C3 116.6(3) . . ?
O17 C5 O18 126.7(3) . . ?
O17 C5 C6 117.6(3) . . ?
O18 C5 C6 115.7(3) . . ?
O20 C6 O19 126.8(3) . . ?
O20 C6 C5 117.7(3) . . ?
O19 C6 C5 115.5(3) . . ?
O22 C7 O21 126.5(3) . . ?
O22 C7 C8 118.3(3) . . ?
O21 C7 C8 115.1(3) . . ?
O23 C8 O24 126.5(3) . . ?
O23 C8 C7 117.4(3) . . ?
O24 C8 C7 116.1(3) . . ?
N1 C9 C10 111.5(3) . . ?
N1 C9 H15 109.3 . . ?
C10 C9 H15 109.3 . . ?
N1 C9 H16 109.3 . . ?
C10 C9 H16 109.3 . . ?
H15 C9 H16 108.0 . . ?
N2 C10 C9 107.9(3) . . ?
N2 C10 C11 108.2(3) . . ?
C9 C10 C11 113.1(3) . . ?
N2 C10 H17 109.2 . . ?
C9 C10 H17 109.2 . . ?
C11 C10 H17 109.2 . . ?
C10 C11 H18 109.5 . . ?
C10 C11 H19 109.5 . . ?
H18 C11 H19 109.5 . . ?
C10 C11 H20 109.5 . . ?
H18 C11 H20 109.5 . . ?
H19 C11 H20 109.5 . . ?
N3 C12 C13 111.1(3) . . ?
N3 C12 H21 109.4 . . ?
C13 C12 H21 109.4 . . ?
N3 C12 H22 109.4 . . ?
C13 C12 H22 109.4 . . ?
H21 C12 H22 108.0 . . ?
N4 C13 C14 108.6(3) . . ?
N4 C13 C12 108.3(3) . . ?
C14 C13 C12 113.6(3) . . ?
N4 C13 H23 108.7 . . ?
C14 C13 H23 108.7 . . ?
C12 C13 H23 108.7 . . ?
C13 C14 H24 109.5 . . ?
C13 C14 H25 109.5 . . ?
H24 C14 H25 109.5 . . ?
C13 C14 H26 109.5 . . ?
H24 C14 H26 109.5 . . ?
H25 C14 H26 109.5 . . ?

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
O3 P1 O1 Mn3 -27.2(4) . . . . ?
O2 P1 O1 Mn3 101.9(3) . . . . ?
O4 P1 O1 Mn3 -142.5(3) . . . . ?
O12 Mn3 O1 P1 170.2(3) 3_666 . . . ?
O14 Mn3 O1 P1 -82.9(3) . . . . ?
O17 Mn3 O1 P1 15.5(3) . . . . ?
O19 Mn3 O1 P1 94.3(3) . . . . ?
O16 Mn3 O1 P1 -117.2(4) . . . . ?
O3 P1 O2 Mn2 -38.8(3) . . . 2_645 ?
O1 P1 O2 Mn2 -168.6(2) . . . 2_645 ?
O4 P1 O2 Mn2 78.7(3) . . . 2_645 ?
O7 P2 O5 Mn4 77.9(3) . . . . ?
O6 P2 O5 Mn4 -153.3(3) . . . . ?
O8 P2 O5 Mn4 -41.2(3) . . . . ?
O23 Mn4 O5 P2 -152.8(3) . . . . ?
O21 Mn4 O5 P2 -147.7(3) . . . . ?
O12 Mn4 O5 P2 42.1(3) 3_666 . . . ?
O19 Mn4 O5 P2 -34.1(3) . . . . ?
O10 Mn4 O5 P2 112.4(3) 3_666 . . . ?
O7 P2 O6 Mn1 29.0(3) . . . 2_655 ?
O5 P2 O6 Mn1 -98.5(2) . . . 2_655 ?
O8 P2 O6 Mn1 146.1(2) . . . 2_655 ?
O6 Mn1 O9 C1 106.6(3) 2_645 . . . ?
O22 Mn1 O9 C1 2.6(3) 1_655 . . . ?
O20 Mn1 O9 C1 -126.2(3) 3_665 . . . ?
O18 Mn1 O9 C1 -152.3(3) 3_665 . . . ?
O24 Mn1 O9 C1 -65.3(3) 1_655 . . . ?
O6 Mn1 O9 Mn2 -100.12(11) 2_645 . . . ?
O22 Mn1 O9 Mn2 155.93(10) 1_655 . . . ?
O20 Mn1 O9 Mn2 27.2(2) 3_665 . . . ?
O18 Mn1 O9 Mn2 1.02(10) 3_665 . . . ?
O24 Mn1 O9 Mn2 87.97(11) 1_655 . . . ?
O2 Mn2 O9 C1 73.8(3) 2_655 . . . ?
O15 Mn2 O9 C1 -101.5(4) . . . . ?
O13 Mn2 O9 C1 -108.8(2) . . . . ?
O11 Mn2 O9 C1 -16.1(2) . . . . ?
O18 Mn2 O9 C1 157.2(3) 3_665 . . . ?
O2 Mn2 O9 Mn1 -84.42(13) 2_655 . . . ?
O15 Mn2 O9 Mn1 100.2(3) . . . . ?
O13 Mn2 O9 Mn1 92.99(12) . . . . ?
O11 Mn2 O9 Mn1 -174.38(13) . . . . ?
O18 Mn2 O9 Mn1 -1.01(9) 3_665 . . . ?
O2 Mn2 O11 C2 -93.1(3) 2_655 . . . ?
O15 Mn2 O11 C2 174.7(2) . . . . ?
O13 Mn2 O11 C2 99.4(3) . . . . ?
O9 Mn2 O11 C2 16.0(2) . . . . ?
O18 Mn2 O11 C2 4.2(4) 3_665 . . . ?
O2 Mn2 O13 C3 -4.7(6) 2_655 . . . ?
O15 Mn2 O13 C3 8.0(2) . . . . ?
O9 Mn2 O13 C3 -174.6(3) . . . . ?
O11 Mn2 O13 C3 112.5(3) . . . . ?
O18 Mn2 O13 C3 -100.3(2) 3_665 . . . ?
O1 Mn3 O14 C3 -169.8(3) . . . . ?
O12 Mn3 O14 C3 -74.0(3) 3_666 . . . ?
O17 Mn3 O14 C3 84.0(3) . . . . ?
O19 Mn3 O14 C3 17.2(4) . . . . ?
O16 Mn3 O14 C3 1.4(2) . . . . ?
O2 Mn2 O15 C4 171.6(3) 2_655 . . . ?
O13 Mn2 O15 C4 -5.3(3) . . . . ?
O9 Mn2 O15 C4 -12.8(5) . . . . ?
O11 Mn2 O15 C4 -92.4(3) . . . . ?
O18 Mn2 O15 C4 82.2(3) 3_665 . . . ?
O1 Mn3 O16 C4 37.1(5) . . . . ?
O12 Mn3 O16 C4 111.4(3) 3_666 . . . ?
O14 Mn3 O16 C4 1.3(2) . . . . ?
O17 Mn3 O16 C4 -97.8(3) . . . . ?
O19 Mn3 O16 C4 -172.7(3) . . . . ?
O1 Mn3 O17 C5 118.1(2) . . . . ?
O12 Mn3 O17 C5 -9.1(3) 3_666 . . . ?
O14 Mn3 O17 C5 -146.9(2) . . . . ?
O19 Mn3 O17 C5 11.9(2) . . . . ?
O16 Mn3 O17 C5 -73.0(2) . . . . ?
O1 Mn3 O19 C6 -110.4(2) . . . . ?
O12 Mn3 O19 C6 159.7(2) 3_666 . . . ?
O14 Mn3 O19 C6 62.2(4) . . . . ?
O17 Mn3 O19 C6 -8.8(2) . . . . ?
O16 Mn3 O19 C6 77.5(2) . . . . ?
O1 Mn3 O19 Mn4 85.97(12) . . . . ?
O12 Mn3 O19 Mn4 -3.90(9) 3_666 . . . ?
O14 Mn3 O19 Mn4 -101.5(2) . . . . ?
O17 Mn3 O19 Mn4 -172.45(12) . . . . ?
O16 Mn3 O19 Mn4 -86.10(11) . . . . ?
O5 Mn4 O19 C6 -44.4(3) . . . . ?
O23 Mn4 O19 C6 47.7(3) . . . . ?
O21 Mn4 O19 C6 119.6(3) . . . . ?
O12 Mn4 O19 C6 -153.8(3) 3_666 . . . ?
O10 Mn4 O19 C6 -141.7(3) 3_666 . . . ?
O5 Mn4 O19 Mn3 113.26(11) . . . . ?
O23 Mn4 O19 Mn3 -154.60(10) . . . . ?
O21 Mn4 O19 Mn3 -82.70(10) . . . . ?
O12 Mn4 O19 Mn3 3.85(9) 3_666 . . . ?
O10 Mn4 O19 Mn3 16.0(2) 3_666 . . . ?
O5 Mn4 O21 C7 1.4(5) . . . . ?
O23 Mn4 O21 C7 6.7(3) . . . . ?
O12 Mn4 O21 C7 172.2(3) 3_666 . . . ?
O19 Mn4 O21 C7 -113.5(3) . . . . ?
O10 Mn4 O21 C7 100.0(3) 3_666 . . . ?
O5 Mn4 O23 C8 175.3(3) . . . . ?
O21 Mn4 O23 C8 -3.1(3) . . . . ?
O12 Mn4 O23 C8 -41.4(4) 3_666 . . . ?
O19 Mn4 O23 C8 77.0(3) . . . . ?
O10 Mn4 O23 C8 -97.7(3) 3_666 . . . ?
Mn4 O10 C1 O9 -169.0(3) 3_666 . . . ?
Mn4 O10 C1 C2 10.6(4) 3_666 . . . ?
Mn1 O9 C1 O10 -15.2(6) . . . . ?
Mn2 O9 C1 O10 -166.3(3) . . . . ?
Mn1 O9 C1 C2 165.2(2) . . . . ?
Mn2 O9 C1 C2 14.0(4) . . . . ?
Mn2 O11 C2 O12 166.8(3) . . . . ?
Mn2 O11 C2 C1 -14.7(4) . . . . ?
Mn3 O12 C2 O11 7.4(6) 3_666 . . . ?
Mn4 O12 C2 O11 167.6(3) 3_666 . . . ?
Mn3 O12 C2 C1 -171.1(2) 3_666 . . . ?
Mn4 O12 C2 C1 -10.9(4) 3_666 . . . ?
O10 C1 C2 O11 -178.9(3) . . . . ?
O9 C1 C2 O11 0.8(5) . . . . ?
O10 C1 C2 O12 -0.3(5) . . . . ?
O9 C1 C2 O12 179.4(3) . . . . ?
Mn3 O14 C3 O13 175.3(3) . . . . ?
Mn3 O14 C3 C4 -3.5(4) . . . . ?
Mn2 O13 C3 O14 172.0(3) . . . . ?
Mn2 O13 C3 C4 -9.1(4) . . . . ?
Mn2 O15 C4 O16 -178.6(3) . . . . ?
Mn2 O15 C4 C3 2.5(4) . . . . ?
Mn3 O16 C4 O15 177.8(3) . . . . ?
Mn3 O16 C4 C3 -3.4(4) . . . . ?
O14 C3 C4 O15 -176.3(3) . . . . ?
O13 C3 C4 O15 4.8(5) . . . . ?
O14 C3 C4 O16 4.8(5) . . . . ?
O13 C3 C4 O16 -174.2(3) . . . . ?
Mn3 O17 C5 O18 167.3(3) . . . . ?
Mn3 O17 C5 C6 -13.2(4) . . . . ?
Mn1 O18 C5 O17 169.7(3) 3_665 . . . ?
Mn2 O18 C5 O17 20.4(5) 3_665 . . . ?
Mn1 O18 C5 C6 -9.8(4) 3_665 . . . ?
Mn2 O18 C5 C6 -159.1(2) 3_665 . . . ?
Mn1 O20 C6 O19 -177.6(3) 3_665 . . . ?
Mn1 O20 C6 C5 1.2(4) 3_665 . . . ?
Mn3 O19 C6 O20 -175.8(3) . . . . ?
Mn4 O19 C6 O20 -20.0(5) . . . . ?
Mn3 O19 C6 C5 5.3(4) . . . . ?
Mn4 O19 C6 C5 161.2(2) . . . . ?
O17 C5 C6 O20 -173.5(3) . . . . ?
O18 C5 C6 O20 6.0(5) . . . . ?
O17 C5 C6 O19 5.4(5) . . . . ?
O18 C5 C6 O19 -175.1(3) . . . . ?
Mn1 O22 C7 O21 179.1(3) 1_455 . . . ?
Mn1 O22 C7 C8 1.0(4) 1_455 . . . ?
Mn4 O21 C7 O22 173.2(3) . . . . ?
Mn4 O21 C7 C8 -8.7(4) . . . . ?
Mn4 O23 C8 O24 179.8(3) . . . . ?
Mn4 O23 C8 C7 -0.1(4) . . . . ?
Mn1 O24 C8 O23 172.9(3) 1_455 . . . ?
Mn1 O24 C8 C7 -7.2(4) 1_455 . . . ?
O22 C7 C8 O23 -175.6(3) . . . . ?
O21 C7 C8 O23 6.1(5) . . . . ?
O22 C7 C8 O24 4.5(5) . . . . ?
O21 C7 C8 O24 -173.8(3) . . . . ?
N1 C9 C10 N2 175.2(3) . . . . ?
N1 C9 C10 C11 -65.2(4) . . . . ?
N3 C12 C13 N4 153.1(3) . . . . ?
N3 C12 C13 C14 -86.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.07
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.113
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1046115'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H12 Mn2 N O12 P'
_chemical_formula_weight         443.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   11.6599(3)
_cell_length_b                   10.9336(3)
_cell_length_c                   11.7669(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1500.10(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2221
_cell_measurement_theta_min      3.8140
_cell_measurement_theta_max      72.4200

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    15.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4374
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         5.55
_diffrn_reflns_theta_max         66.98
_reflns_number_total             2214
_reflns_number_gt                2134
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1017P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(8)
_refine_ls_number_reflns         2214
_refine_ls_number_parameters     210
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.28234(8) 0.27214(8) 0.31355(8) 0.0166(3) Uani 1 1 d . . .
Mn2 Mn 0.31784(9) 0.74035(8) 0.09830(10) 0.0165(3) Uani 1 1 d . . .
P1 P 0.21359(13) -0.02102(15) 0.24598(15) 0.0218(4) Uani 1 1 d . . .
O1 O 0.2288(4) 0.1132(4) 0.2385(5) 0.0319(11) Uani 1 1 d . . .
O2 O 0.2800(4) -0.0932(4) 0.1629(5) 0.0308(11) Uani 1 1 d . . .
O3 O 0.2456(6) -0.0705(5) 0.3674(5) 0.0439(14) Uani 1 1 d . . .
H1 H 0.2227 -0.0224 0.4158 0.066 Uiso 1 1 calc R . .
O4 O 0.0819(5) -0.0450(5) 0.2307(7) 0.0489(15) Uani 1 1 d . . .
H2 H 0.0717 -0.1159 0.2105 0.073 Uiso 1 1 calc R . .
O5 O 0.2811(4) 0.3595(4) 0.1452(4) 0.0264(10) Uani 1 1 d . . .
O6 O 0.3108(5) 0.5398(4) 0.0606(4) 0.0270(10) Uani 1 1 d . . .
O7 O 0.3024(5) 0.4692(4) 0.3483(4) 0.0276(11) Uani 1 1 d . . .
O8 O 0.3112(4) 0.6505(4) 0.2619(4) 0.0287(10) Uani 1 1 d . . .
O9 O 0.3752(4) 0.7748(4) -0.0803(4) 0.0229(10) Uani 1 1 d . . .
O10 O 0.5304(4) 0.7643(4) -0.1914(5) 0.0294(11) Uani 1 1 d . . .
O11 O 0.5063(4) 0.7418(4) 0.1031(5) 0.0257(10) Uani 1 1 d . . .
O12 O 0.6611(5) 0.7601(4) -0.0076(4) 0.0236(11) Uani 1 1 d . . .
N1 N 0.3394(6) 0.6938(7) 0.4982(5) 0.0364(15) Uani 1 1 d . B .
H3 H 0.3238 0.6971 0.4242 0.044 Uiso 1 1 calc R . .
H4 H 0.3086 0.7583 0.5328 0.044 Uiso 1 1 calc R . .
H5 H 0.3101 0.6255 0.5274 0.044 Uiso 1 1 calc R . .
C1 C 0.2999(5) 0.4728(6) 0.1464(5) 0.0207(13) Uani 1 1 d . . .
C2 C 0.3055(5) 0.5366(6) 0.2642(6) 0.0215(13) Uani 1 1 d . . .
C3 C 0.4802(6) 0.7648(5) -0.0984(6) 0.0179(13) Uani 1 1 d . . .
C4 C 0.5561(6) 0.7546(5) 0.0082(6) 0.0180(14) Uani 1 1 d . . .
C5 C 0.4620(10) 0.6947(11) 0.5146(11) 0.064(3) Uani 1 1 d . . .
H6 H 0.4923 0.6143 0.4969 0.076 Uiso 1 1 calc R A 1
H7 H 0.4785 0.7115 0.5939 0.076 Uiso 1 1 calc R A 1
C6 C 0.5226(18) 0.7908(18) 0.4400(17) 0.056(6) Uiso 0.56(3) 1 d P B 1
C7 C 0.5155(19) 0.907(2) 0.5120(19) 0.068(7) Uiso 0.56(3) 1 d P B 1
C6' C 0.507(2) 0.828(3) 0.517(2) 0.055(7) Uiso 0.44(3) 1 d P B 2
C7' C 0.531(3) 0.868(3) 0.391(3) 0.073(9) Uiso 0.44(3) 1 d P B 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 2.047(5) . ?
Mn1 O5 2.200(5) . ?
Mn1 O7 2.205(5) . ?
Mn1 O10 2.220(5) 2_665 ?
Mn1 O9 2.221(5) 3_545 ?
Mn1 O12 2.234(5) 2_665 ?
Mn2 O2 2.021(5) 1_565 ?
Mn2 O8 2.163(5) . ?
Mn2 O11 2.198(5) . ?
Mn2 O12 2.212(5) 4_465 ?
Mn2 O9 2.237(5) . ?
Mn2 O6 2.238(5) . ?
P1 O2 1.475(5) . ?
P1 O1 1.481(5) . ?
P1 O4 1.568(6) . ?
P1 O3 1.573(6) . ?
O2 Mn2 2.021(5) 1_545 ?
O3 H1 0.8200 . ?
O4 H2 0.8200 . ?
O5 C1 1.258(8) . ?
O6 C1 1.254(8) . ?
O7 C2 1.235(8) . ?
O8 C2 1.248(8) . ?
O9 C3 1.248(9) . ?
O9 Mn1 2.221(5) 3_554 ?
O10 C3 1.241(10) . ?
O10 Mn1 2.220(5) 2_664 ?
O11 C4 1.266(10) . ?
O12 C4 1.239(9) . ?
O12 Mn2 2.212(5) 4_565 ?
O12 Mn1 2.234(5) 2_664 ?
N1 C5 1.442(12) . ?
N1 H3 0.8900 . ?
N1 H4 0.8900 . ?
N1 H5 0.8900 . ?
C1 C2 1.552(8) . ?
C3 C4 1.540(9) . ?
C5 C6 1.54(2) . ?
C5 C6' 1.55(3) . ?
C5 H6 0.9700 . ?
C5 H7 0.9700 . ?
C6 C7 1.53(3) . ?
C6' C7' 1.58(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O5 88.8(2) . . ?
O1 Mn1 O7 160.4(2) . . ?
O5 Mn1 O7 75.14(17) . . ?
O1 Mn1 O10 97.83(19) . 2_665 ?
O5 Mn1 O10 93.5(2) . 2_665 ?
O7 Mn1 O10 94.34(19) . 2_665 ?
O1 Mn1 O9 90.1(2) . 3_545 ?
O5 Mn1 O9 119.68(18) . 3_545 ?
O7 Mn1 O9 88.31(18) . 3_545 ?
O10 Mn1 O9 146.1(2) 2_665 3_545 ?
O1 Mn1 O12 111.3(2) . 2_665 ?
O5 Mn1 O12 156.80(19) . 2_665 ?
O7 Mn1 O12 87.00(18) . 2_665 ?
O10 Mn1 O12 72.9(2) 2_665 2_665 ?
O9 Mn1 O12 73.53(19) 3_545 2_665 ?
O2 Mn2 O8 93.8(2) 1_565 . ?
O2 Mn2 O11 101.7(2) 1_565 . ?
O8 Mn2 O11 91.0(2) . . ?
O2 Mn2 O12 91.9(2) 1_565 4_465 ?
O8 Mn2 O12 118.08(19) . 4_465 ?
O11 Mn2 O12 147.2(2) . 4_465 ?
O2 Mn2 O9 105.5(2) 1_565 . ?
O8 Mn2 O9 157.45(18) . . ?
O11 Mn2 O9 74.0(2) . . ?
O12 Mn2 O9 73.63(19) 4_465 . ?
O2 Mn2 O6 161.5(2) 1_565 . ?
O8 Mn2 O6 74.35(17) . . ?
O11 Mn2 O6 92.79(19) . . ?
O12 Mn2 O6 81.74(18) 4_465 . ?
O9 Mn2 O6 89.43(17) . . ?
O2 P1 O1 115.3(3) . . ?
O2 P1 O4 110.4(3) . . ?
O1 P1 O4 106.0(3) . . ?
O2 P1 O3 107.1(3) . . ?
O1 P1 O3 111.5(3) . . ?
O4 P1 O3 106.2(4) . . ?
P1 O1 Mn1 148.5(4) . . ?
P1 O2 Mn2 147.7(3) . 1_545 ?
P1 O3 H1 109.5 . . ?
P1 O4 H2 109.5 . . ?
C1 O5 Mn1 114.6(4) . . ?
C1 O6 Mn2 114.6(4) . . ?
C2 O7 Mn1 115.9(4) . . ?
C2 O8 Mn2 118.3(4) . . ?
C3 O9 Mn1 135.6(4) . 3_554 ?
C3 O9 Mn2 116.0(4) . . ?
Mn1 O9 Mn2 106.2(2) 3_554 . ?
C3 O10 Mn1 116.2(5) . 2_664 ?
C4 O11 Mn2 116.0(5) . . ?
C4 O12 Mn2 137.0(5) . 4_565 ?
C4 O12 Mn1 115.2(5) . 2_664 ?
Mn2 O12 Mn1 106.6(2) 4_565 2_664 ?
C5 N1 H3 109.5 . . ?
C5 N1 H4 109.5 . . ?
H3 N1 H4 109.5 . . ?
C5 N1 H5 109.5 . . ?
H3 N1 H5 109.5 . . ?
H4 N1 H5 109.5 . . ?
O6 C1 O5 125.7(6) . . ?
O6 C1 C2 116.9(5) . . ?
O5 C1 C2 117.4(5) . . ?
O7 C2 O8 127.9(6) . . ?
O7 C2 C1 116.5(5) . . ?
O8 C2 C1 115.6(5) . . ?
O10 C3 O9 127.8(6) . . ?
O10 C3 C4 116.6(6) . . ?
O9 C3 C4 115.5(6) . . ?
O12 C4 O11 126.3(7) . . ?
O12 C4 C3 116.2(6) . . ?
O11 C4 C3 117.5(6) . . ?
N1 C5 C6 112.5(10) . . ?
N1 C5 C6' 110.1(12) . . ?
C6 C5 C6' 38.1(11) . . ?
N1 C5 H6 109.1 . . ?
C6 C5 H6 109.1 . . ?
C6' C5 H6 137.1 . . ?
N1 C5 H7 109.1 . . ?
C6 C5 H7 109.1 . . ?
C6' C5 H7 74.8 . . ?
H6 C5 H7 107.8 . . ?
C7 C6 C5 103.1(16) . . ?
C5 C6' C7' 107.8(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 Mn1 -117.0(6) . . . . ?
O4 P1 O1 Mn1 120.5(6) . . . . ?
O3 P1 O1 Mn1 5.3(8) . . . . ?
O5 Mn1 O1 P1 163.6(6) . . . . ?
O7 Mn1 O1 P1 -161.9(5) . . . . ?
O10 Mn1 O1 P1 70.3(7) 2_665 . . . ?
O9 Mn1 O1 P1 -76.7(6) 3_545 . . . ?
O12 Mn1 O1 P1 -4.4(7) 2_665 . . . ?
O1 P1 O2 Mn2 -176.9(6) . . . 1_545 ?
O4 P1 O2 Mn2 -56.8(8) . . . 1_545 ?
O3 P1 O2 Mn2 58.3(7) . . . 1_545 ?
O1 Mn1 O5 C1 173.5(5) . . . . ?
O7 Mn1 O5 C1 4.8(5) . . . . ?
O10 Mn1 O5 C1 -88.7(5) 2_665 . . . ?
O9 Mn1 O5 C1 84.1(5) 3_545 . . . ?
O12 Mn1 O5 C1 -36.0(7) 2_665 . . . ?
O2 Mn2 O6 C1 -47.7(9) 1_565 . . . ?
O8 Mn2 O6 C1 3.9(5) . . . . ?
O11 Mn2 O6 C1 94.1(5) . . . . ?
O12 Mn2 O6 C1 -118.4(5) 4_465 . . . ?
O9 Mn2 O6 C1 168.0(5) . . . . ?
O1 Mn1 O7 C2 -36.7(9) . . . . ?
O5 Mn1 O7 C2 -0.9(5) . . . . ?
O10 Mn1 O7 C2 91.6(5) 2_665 . . . ?
O9 Mn1 O7 C2 -122.3(5) 3_545 . . . ?
O12 Mn1 O7 C2 164.1(5) 2_665 . . . ?
O2 Mn2 O8 C2 164.9(5) 1_565 . . . ?
O11 Mn2 O8 C2 -93.4(5) . . . . ?
O12 Mn2 O8 C2 70.7(5) 4_465 . . . ?
O9 Mn2 O8 C2 -46.2(8) . . . . ?
O6 Mn2 O8 C2 -0.7(5) . . . . ?
O2 Mn2 O9 C3 106.2(4) 1_565 . . . ?
O8 Mn2 O9 C3 -41.6(7) . . . . ?
O11 Mn2 O9 C3 8.2(4) . . . . ?
O12 Mn2 O9 C3 -166.4(4) 4_465 . . . ?
O6 Mn2 O9 C3 -84.9(4) . . . . ?
O2 Mn2 O9 Mn1 -88.0(2) 1_565 . . 3_554 ?
O8 Mn2 O9 Mn1 124.2(4) . . . 3_554 ?
O11 Mn2 O9 Mn1 174.0(2) . . . 3_554 ?
O12 Mn2 O9 Mn1 -0.65(18) 4_465 . . 3_554 ?
O6 Mn2 O9 Mn1 80.9(2) . . . 3_554 ?
O2 Mn2 O11 C4 -106.1(4) 1_565 . . . ?
O8 Mn2 O11 C4 159.8(4) . . . . ?
O12 Mn2 O11 C4 6.4(6) 4_465 . . . ?
O9 Mn2 O11 C4 -3.1(4) . . . . ?
O6 Mn2 O11 C4 85.5(4) . . . . ?
Mn2 O6 C1 O5 171.4(5) . . . . ?
Mn2 O6 C1 C2 -6.0(7) . . . . ?
Mn1 O5 C1 O6 175.0(5) . . . . ?
Mn1 O5 C1 C2 -7.6(7) . . . . ?
Mn1 O7 C2 O8 176.5(5) . . . . ?
Mn1 O7 C2 C1 -2.5(7) . . . . ?
Mn2 O8 C2 O7 179.0(6) . . . . ?
Mn2 O8 C2 C1 -1.9(7) . . . . ?
O6 C1 C2 O7 -175.3(7) . . . . ?
O5 C1 C2 O7 7.0(8) . . . . ?
O6 C1 C2 O8 5.6(8) . . . . ?
O5 C1 C2 O8 -172.1(6) . . . . ?
Mn1 O10 C3 O9 -174.8(5) 2_664 . . . ?
Mn1 O10 C3 C4 6.7(7) 2_664 . . . ?
Mn1 O9 C3 O10 9.9(10) 3_554 . . . ?
Mn2 O9 C3 O10 170.3(5) . . . . ?
Mn1 O9 C3 C4 -171.5(4) 3_554 . . . ?
Mn2 O9 C3 C4 -11.2(6) . . . . ?
Mn2 O12 C4 O11 -2.7(10) 4_565 . . . ?
Mn1 O12 C4 O11 162.8(5) 2_664 . . . ?
Mn2 O12 C4 C3 177.1(4) 4_565 . . . ?
Mn1 O12 C4 C3 -17.4(6) 2_664 . . . ?
Mn2 O11 C4 O12 178.6(5) . . . . ?
Mn2 O11 C4 C3 -1.2(7) . . . . ?
O10 C3 C4 O12 7.5(8) . . . . ?
O9 C3 C4 O12 -171.2(5) . . . . ?
O10 C3 C4 O11 -172.7(5) . . . . ?
O9 C3 C4 O11 8.6(8) . . . . ?
N1 C5 C6 C7 86.1(16) . . . . ?
C6' C5 C6 C7 -8.2(19) . . . . ?
N1 C5 C6' C7' -87(2) . . . . ?
C6 C5 C6' C7' 14.4(19) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.166
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1046116'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13.50 H24 Mn3 N3 O20 P2'
_chemical_formula_weight         775.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0352(2)
_cell_length_b                   10.1895(2)
_cell_length_c                   16.0266(5)
_cell_angle_alpha                93.349(2)
_cell_angle_beta                 94.504(3)
_cell_angle_gamma                92.452(2)
_cell_volume                     1304.40(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6408
_cell_measurement_theta_min      4.3360
_cell_measurement_theta_max      72.0440

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             782
_exptl_absorpt_coefficient_mu    13.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41875
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14041
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         5.01
_diffrn_reflns_theta_max         67.08
_reflns_number_total             4655
_reflns_number_gt                4207
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0865P)²+0.9371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4655
_refine_ls_number_parameters     383
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.38842(6) 0.55471(5) 0.13608(3) 0.01374(16) Uani 1 1 d . . .
Mn2 Mn 0.25600(6) 0.06321(5) 0.28629(3) 0.01119(15) Uani 1 1 d . . .
Mn3 Mn 0.55567(6) 0.24448(4) 0.42358(3) 0.00992(15) Uani 1 1 d . . .
P1 P 0.74158(13) 0.41041(10) 0.06410(5) 0.0257(2) Uani 1 1 d . . .
P2 P 0.86969(9) 0.16069(8) 0.30598(5) 0.01294(19) Uani 1 1 d . . .
O1 O 0.6086(4) 0.4877(4) 0.09627(19) 0.0426(8) Uani 1 1 d . . .
O2 O 0.7331(5) 0.3806(3) -0.02828(17) 0.0460(9) Uani 1 1 d . . .
O3 O 0.9061(4) 0.4937(4) 0.0965(2) 0.0559(10) Uani 1 1 d . . .
H1 H 0.9864 0.4611 0.0760 0.084 Uiso 1 1 calc R . .
O4 O 0.7582(8) 0.2767(3) 0.1036(2) 0.0815(17) Uani 1 1 d . . .
H2 H 0.8107 0.2877 0.1496 0.122 Uiso 1 1 calc R . .
O5 O 0.7648(3) 0.1711(3) 0.37964(18) 0.0294(6) Uani 1 1 d . . .
O6 O 1.0448(3) 0.1291(3) 0.33444(15) 0.0229(5) Uani 1 1 d . . .
O7 O 0.8624(4) 0.2812(2) 0.25503(17) 0.0329(7) Uani 1 1 d . . .
O8 O 0.7989(3) 0.0390(2) 0.24428(18) 0.0288(6) Uani 1 1 d . . .
H3 H 0.6971 0.0314 0.2451 0.043 Uiso 1 1 calc R . .
O9 O 0.5131(3) 0.7487(2) 0.18150(17) 0.0231(6) Uani 1 1 d . . .
O10 O 0.4594(3) 0.9513(2) 0.23096(18) 0.0250(6) Uani 1 1 d . . .
O11 O 0.2039(3) 0.6643(2) 0.20875(16) 0.0198(5) Uani 1 1 d . . .
O12 O 0.1501(3) 0.8660(2) 0.25732(17) 0.0228(6) Uani 1 1 d . . .
O13 O 0.2326(4) 0.3666(3) 0.11926(16) 0.0289(6) Uani 1 1 d . . .
O14 O 0.2134(3) 0.1672(2) 0.16862(15) 0.0227(5) Uani 1 1 d . . .
O15 O 0.4265(3) 0.4526(2) 0.25792(15) 0.0233(6) Uani 1 1 d . . .
O16 O 0.4051(3) 0.2520(2) 0.30612(15) 0.0181(5) Uani 1 1 d . . .
O17 O 0.3664(3) 0.3596(2) 0.49034(16) 0.0200(5) Uani 1 1 d . . .
O18 O 0.3248(3) 0.5612(2) 0.54315(16) 0.0181(5) Uani 1 1 d . . .
O19 O 0.6035(3) 0.1454(2) 0.54306(15) 0.0206(5) Uani 1 1 d . . .
O20 O 0.5991(3) -0.0565(2) 0.59060(14) 0.0161(5) Uani 1 1 d . . .
N1 N 0.1148(3) 0.2649(3) 0.58673(17) 0.0177(6) Uani 1 1 d . . .
H4 H 0.1853 0.3106 0.5561 0.021 Uiso 1 1 calc R . .
N2 N 0.0439(4) 0.4704(3) 0.70947(18) 0.0202(6) Uani 1 1 d . . .
H5 H -0.0261 0.4288 0.7415 0.024 Uiso 1 1 calc R . .
H6 H 0.0592 0.5545 0.7299 0.024 Uiso 1 1 calc R . .
N3 N 0.1223(11) 0.1077(6) -0.0038(4) 0.101(2) Uani 1 1 d . . .
H7 H 0.1168 0.1436 0.0492 0.121 Uiso 1 1 calc R . .
C1 C 0.4218(4) 0.8316(3) 0.2112(2) 0.0142(6) Uani 1 1 d . . .
C2 C 0.2425(4) 0.7829(3) 0.22707(19) 0.0133(6) Uani 1 1 d . . .
C3 C 0.2639(4) 0.2857(3) 0.1729(2) 0.0165(7) Uani 1 1 d . . .
C4 C 0.3767(4) 0.3363(3) 0.2525(2) 0.0132(6) Uani 1 1 d . . .
C5 C 0.4108(4) 0.4771(3) 0.50997(19) 0.0108(6) Uani 1 1 d . . .
C6 C 0.5592(4) 0.0275(3) 0.53855(18) 0.0115(6) Uani 1 1 d . . .
C7 C -0.0489(4) 0.3286(4) 0.5828(2) 0.0219(7) Uani 1 1 d . . .
H8 H -0.1279 0.2770 0.6118 0.026 Uiso 1 1 calc R . .
H9 H -0.0923 0.3304 0.5247 0.026 Uiso 1 1 calc R . .
C8 C -0.0328(4) 0.4670(4) 0.6222(2) 0.0232(7) Uani 1 1 d . . .
H10 H 0.0355 0.5214 0.5892 0.028 Uiso 1 1 calc R . .
H11 H -0.1425 0.5031 0.6219 0.028 Uiso 1 1 calc R . .
C9 C 0.1899(4) 0.2683(3) 0.6754(2) 0.0195(7) Uani 1 1 d . . .
H12 H 0.2991 0.2310 0.6764 0.023 Uiso 1 1 calc R . .
H13 H 0.1198 0.2149 0.7080 0.023 Uiso 1 1 calc R . .
C10 C 0.2073(4) 0.4064(4) 0.7142(2) 0.0221(7) Uani 1 1 d . . .
H14 H 0.2499 0.4049 0.7725 0.026 Uiso 1 1 calc R . .
H15 H 0.2870 0.4574 0.6854 0.026 Uiso 1 1 calc R . .
C11 C 0.0929(5) 0.1283(4) 0.5499(2) 0.0285(8) Uani 1 1 d . . .
H16 H 0.1967 0.0855 0.5572 0.043 Uiso 1 1 calc R . .
H17 H 0.0590 0.1293 0.4911 0.043 Uiso 1 1 calc R . .
H18 H 0.0088 0.0815 0.5773 0.043 Uiso 1 1 calc R . .
C12 C -0.0472(14) 0.1047(7) -0.0451(4) 0.105(4) Uani 1 1 d . . .
H19 H -0.0815 0.1945 -0.0486 0.126 Uiso 1 1 calc R . .
H20 H -0.0448 0.0669 -0.1019 0.126 Uiso 1 1 calc R . .
C13 C -0.1706(14) 0.0315(9) -0.0040(7) 0.114(3) Uani 1 1 d . . .
H21 H -0.2781 0.0325 -0.0360 0.137 Uiso 1 1 calc R . .
H22 H -0.1813 0.0727 0.0513 0.137 Uiso 1 1 calc R . .
C14 C 0.281(2) 0.1894(14) -0.0450(8) 0.086(4) Uani 0.50 1 d PU . .
H23 H 0.2535 0.2794 -0.0508 0.129 Uiso 0.50 1 calc PR . .
H24 H 0.2978 0.1489 -0.0991 0.129 Uiso 0.50 1 calc PR . .
H25 H 0.3810 0.1863 -0.0086 0.129 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.057(3) . ?
Mn1 O2 2.073(3) 2_665 ?
Mn1 O9 2.233(2) . ?
Mn1 O13 2.235(3) . ?
Mn1 O11 2.250(2) . ?
Mn1 O15 2.271(2) . ?
Mn2 O6 2.042(2) 1_455 ?
Mn2 O12 2.159(2) 1_545 ?
Mn2 O16 2.216(2) . ?
Mn2 O20 2.217(2) 2_656 ?
Mn2 O14 2.227(2) . ?
Mn2 O10 2.242(2) 1_545 ?
Mn3 O5 2.028(2) . ?
Mn3 O16 2.163(2) . ?
Mn3 O18 2.182(2) 2_666 ?
Mn3 O20 2.229(2) 2_656 ?
Mn3 O19 2.231(2) . ?
Mn3 O17 2.257(2) . ?
P1 O1 1.462(3) . ?
P1 O2 1.490(3) . ?
P1 O4 1.542(4) . ?
P1 O3 1.575(4) . ?
P2 O6 1.498(2) . ?
P2 O5 1.505(3) . ?
P2 O7 1.514(3) . ?
P2 O8 1.595(3) . ?
O2 Mn1 2.073(3) 2_665 ?
O3 H1 0.8200 . ?
O4 H2 0.8200 . ?
O6 Mn2 2.042(2) 1_655 ?
O8 H3 0.8200 . ?
O9 C1 1.241(4) . ?
O10 C1 1.260(4) . ?
O10 Mn2 2.242(2) 1_565 ?
O11 C2 1.247(4) . ?
O12 C2 1.251(4) . ?
O12 Mn2 2.159(2) 1_565 ?
O13 C3 1.244(4) . ?
O14 C3 1.253(4) . ?
O15 C4 1.231(4) . ?
O16 C4 1.265(4) . ?
O17 C5 1.250(4) . ?
O18 C5 1.245(4) . ?
O18 Mn3 2.182(2) 2_666 ?
O19 C6 1.235(4) . ?
O20 C6 1.263(4) . ?
O20 Mn2 2.217(2) 2_656 ?
O20 Mn3 2.229(2) 2_656 ?
N1 C11 1.477(4) . ?
N1 C7 1.490(4) . ?
N1 C9 1.497(4) . ?
N1 H4 0.9100 . ?
N2 C8 1.482(4) . ?
N2 C10 1.489(4) . ?
N2 H5 0.9000 . ?
N2 H6 0.9000 . ?
N3 C12 1.465(12) . ?
N3 C13 1.497(10) 2 ?
N3 C14 1.689(15) . ?
N3 H7 0.9100 . ?
C1 C2 1.549(4) . ?
C3 C4 1.555(4) . ?
C5 C5 1.551(6) 2_666 ?
C6 C6 1.560(6) 2_656 ?
C7 C8 1.506(5) . ?
C7 H8 0.9700 . ?
C7 H9 0.9700 . ?
C8 H10 0.9700 . ?
C8 H11 0.9700 . ?
C9 C10 1.501(5) . ?
C9 H12 0.9700 . ?
C9 H13 0.9700 . ?
C10 H14 0.9700 . ?
C10 H15 0.9700 . ?
C11 H16 0.9600 . ?
C11 H17 0.9600 . ?
C11 H18 0.9600 . ?
C12 C13 1.438(14) . ?
C12 H19 0.9700 . ?
C12 H20 0.9700 . ?
C13 N3 1.497(10) 2 ?
C13 H21 0.9700 . ?
C13 H22 0.9700 . ?
C14 H23 0.9600 . ?
C14 H24 0.9600 . ?
C14 H25 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 103.67(13) . 2_665 ?
O1 Mn1 O9 91.38(12) . . ?
O2 Mn1 O9 96.40(12) 2_665 . ?
O1 Mn1 O13 99.17(13) . . ?
O2 Mn1 O13 89.92(13) 2_665 . ?
O9 Mn1 O13 166.09(10) . . ?
O1 Mn1 O11 162.08(11) . . ?
O2 Mn1 O11 87.34(11) 2_665 . ?
O9 Mn1 O11 73.14(8) . . ?
O13 Mn1 O11 94.88(10) . . ?
O1 Mn1 O15 91.50(12) . . ?
O2 Mn1 O15 159.13(13) 2_665 . ?
O9 Mn1 O15 97.48(9) . . ?
O13 Mn1 O15 73.36(9) . . ?
O11 Mn1 O15 81.89(10) . . ?
O6 Mn2 O12 93.73(10) 1_455 1_545 ?
O6 Mn2 O16 96.60(10) 1_455 . ?
O12 Mn2 O16 169.66(9) 1_545 . ?
O6 Mn2 O20 95.32(10) 1_455 2_656 ?
O12 Mn2 O20 105.35(10) 1_545 2_656 ?
O16 Mn2 O20 73.90(9) . 2_656 ?
O6 Mn2 O14 93.53(10) 1_455 . ?
O12 Mn2 O14 105.50(10) 1_545 . ?
O16 Mn2 O14 73.74(9) . . ?
O20 Mn2 O14 147.20(9) 2_656 . ?
O6 Mn2 O10 168.40(10) 1_455 1_545 ?
O12 Mn2 O10 74.70(9) 1_545 1_545 ?
O16 Mn2 O10 94.97(9) . 1_545 ?
O20 Mn2 O10 87.13(10) 2_656 1_545 ?
O14 Mn2 O10 90.46(10) . 1_545 ?
O5 Mn3 O16 99.27(11) . . ?
O5 Mn3 O18 93.43(11) . 2_666 ?
O16 Mn3 O18 108.61(9) . 2_666 ?
O5 Mn3 O20 96.71(11) . 2_656 ?
O16 Mn3 O20 74.66(9) . 2_656 ?
O18 Mn3 O20 168.70(9) 2_666 2_656 ?
O5 Mn3 O19 90.65(11) . . ?
O16 Mn3 O19 147.74(9) . . ?
O18 Mn3 O19 101.27(9) 2_666 . ?
O20 Mn3 O19 73.73(8) 2_656 . ?
O5 Mn3 O17 166.46(11) . . ?
O16 Mn3 O17 90.20(10) . . ?
O18 Mn3 O17 74.28(8) 2_666 . ?
O20 Mn3 O17 95.10(9) 2_656 . ?
O19 Mn3 O17 86.33(10) . . ?
O1 P1 O2 116.90(17) . . ?
O1 P1 O4 113.4(3) . . ?
O2 P1 O4 105.74(19) . . ?
O1 P1 O3 103.61(19) . . ?
O2 P1 O3 111.4(2) . . ?
O4 P1 O3 105.3(3) . . ?
O6 P2 O5 110.24(14) . . ?
O6 P2 O7 112.83(16) . . ?
O5 P2 O7 112.37(17) . . ?
O6 P2 O8 105.55(14) . . ?
O5 P2 O8 109.05(16) . . ?
O7 P2 O8 106.43(15) . . ?
P1 O1 Mn1 166.3(2) . . ?
P1 O2 Mn1 138.63(18) . 2_665 ?
P1 O3 H1 109.5 . . ?
P1 O4 H2 109.5 . . ?
P2 O5 Mn3 145.30(18) . . ?
P2 O6 Mn2 139.98(16) . 1_655 ?
P2 O8 H3 109.5 . . ?
C1 O9 Mn1 116.1(2) . . ?
C1 O10 Mn2 114.8(2) . 1_565 ?
C2 O11 Mn1 115.3(2) . . ?
C2 O12 Mn2 117.4(2) . 1_565 ?
C3 O13 Mn1 115.2(2) . . ?
C3 O14 Mn2 115.5(2) . . ?
C4 O15 Mn1 113.9(2) . . ?
C4 O16 Mn3 136.6(2) . . ?
C4 O16 Mn2 116.5(2) . . ?
Mn3 O16 Mn2 106.82(10) . . ?
C5 O17 Mn3 114.48(19) . . ?
C5 O18 Mn3 117.14(19) . 2_666 ?
C6 O19 Mn3 114.2(2) . . ?
C6 O20 Mn2 138.5(2) . 2_656 ?
C6 O20 Mn3 115.21(19) . 2_656 ?
Mn2 O20 Mn3 104.52(9) 2_656 2_656 ?
C11 N1 C7 110.0(3) . . ?
C11 N1 C9 111.0(3) . . ?
C7 N1 C9 110.4(3) . . ?
C11 N1 H4 108.4 . . ?
C7 N1 H4 108.4 . . ?
C9 N1 H4 108.4 . . ?
C8 N2 C10 111.6(3) . . ?
C8 N2 H5 109.3 . . ?
C10 N2 H5 109.3 . . ?
C8 N2 H6 109.3 . . ?
C10 N2 H6 109.3 . . ?
H5 N2 H6 108.0 . . ?
C12 N3 C13 107.8(6) . 2 ?
C12 N3 C14 120.2(9) . . ?
C13 N3 C14 107.5(9) 2 . ?
C12 N3 H7 106.9 . . ?
C13 N3 H7 106.9 2 . ?
C14 N3 H7 106.9 . . ?
O9 C1 O10 127.2(3) . . ?
O9 C1 C2 116.8(3) . . ?
O10 C1 C2 116.1(3) . . ?
O11 C2 O12 126.1(3) . . ?
O11 C2 C1 116.9(3) . . ?
O12 C2 C1 117.0(3) . . ?
O13 C3 O14 126.1(3) . . ?
O13 C3 C4 116.9(3) . . ?
O14 C3 C4 117.0(3) . . ?
O15 C4 O16 126.8(3) . . ?
O15 C4 C3 117.8(3) . . ?
O16 C4 C3 115.3(3) . . ?
O18 C5 O17 126.1(3) . . ?
O18 C5 C5 117.0(3) . 2_666 ?
O17 C5 C5 116.9(3) . 2_666 ?
O19 C6 O20 126.9(3) . . ?
O19 C6 C6 118.4(3) . 2_656 ?
O20 C6 C6 114.8(3) . 2_656 ?
N1 C7 C8 111.7(3) . . ?
N1 C7 H8 109.3 . . ?
C8 C7 H8 109.3 . . ?
N1 C7 H9 109.3 . . ?
C8 C7 H9 109.3 . . ?
H8 C7 H9 107.9 . . ?
N2 C8 C7 111.3(3) . . ?
N2 C8 H10 109.4 . . ?
C7 C8 H10 109.4 . . ?
N2 C8 H11 109.4 . . ?
C7 C8 H11 109.4 . . ?
H10 C8 H11 108.0 . . ?
N1 C9 C10 111.3(3) . . ?
N1 C9 H12 109.4 . . ?
C10 C9 H12 109.4 . . ?
N1 C9 H13 109.4 . . ?
C10 C9 H13 109.4 . . ?
H12 C9 H13 108.0 . . ?
N2 C10 C9 111.2(3) . . ?
N2 C10 H14 109.4 . . ?
C9 C10 H14 109.4 . . ?
N2 C10 H15 109.4 . . ?
C9 C10 H15 109.4 . . ?
H14 C10 H15 108.0 . . ?
N1 C11 H16 109.5 . . ?
N1 C11 H17 109.5 . . ?
H16 C11 H17 109.5 . . ?
N1 C11 H18 109.5 . . ?
H16 C11 H18 109.5 . . ?
H17 C11 H18 109.5 . . ?
C13 C12 N3 114.8(7) . . ?
C13 C12 H19 108.6 . . ?
N3 C12 H19 108.6 . . ?
C13 C12 H20 108.6 . . ?
N3 C12 H20 108.6 . . ?
H19 C12 H20 107.5 . . ?
C12 C13 N3 110.6(8) . 2 ?
C12 C13 H21 109.5 . . ?
N3 C13 H21 109.5 2 . ?
C12 C13 H22 109.5 . . ?
N3 C13 H22 109.5 2 . ?
H21 C13 H22 108.1 . . ?
N3 C14 H23 109.5 . . ?
N3 C14 H24 109.5 . . ?
H23 C14 H24 109.5 . . ?
N3 C14 H25 109.5 . . ?
H23 C14 H25 109.5 . . ?
H24 C14 H25 109.5 . . ?

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
O2 P1 O1 Mn1 75.4(10) . . . . ?
O4 P1 O1 Mn1 -48.0(10) . . . . ?
O3 P1 O1 Mn1 -161.6(9) . . . . ?
O2 Mn1 O1 P1 -89.4(9) 2_665 . . . ?
O9 Mn1 O1 P1 173.7(9) . . . . ?
O13 Mn1 O1 P1 2.7(9) . . . . ?
O11 Mn1 O1 P1 143.9(7) . . . . ?
O15 Mn1 O1 P1 76.1(9) . . . . ?
O1 P1 O2 Mn1 15.9(5) . . . 2_665 ?
O4 P1 O2 Mn1 143.2(4) . . . 2_665 ?
O3 P1 O2 Mn1 -103.0(4) . . . 2_665 ?
O6 P2 O5 Mn3 158.7(3) . . . . ?
O7 P2 O5 Mn3 31.9(4) . . . . ?
O8 P2 O5 Mn3 -85.9(4) . . . . ?
O16 Mn3 O5 P2 27.4(4) . . . . ?
O18 Mn3 O5 P2 -82.1(3) 2_666 . . . ?
O20 Mn3 O5 P2 102.9(3) 2_656 . . . ?
O19 Mn3 O5 P2 176.6(3) . . . . ?
O17 Mn3 O5 P2 -106.5(5) . . . . ?
O5 P2 O6 Mn2 164.6(3) . . . 1_655 ?
O7 P2 O6 Mn2 -68.8(3) . . . 1_655 ?
O8 P2 O6 Mn2 47.0(3) . . . 1_655 ?
O1 Mn1 O9 C1 177.8(3) . . . . ?
O2 Mn1 O9 C1 73.8(3) 2_665 . . . ?
O13 Mn1 O9 C1 -42.7(5) . . . . ?
O11 Mn1 O9 C1 -11.4(2) . . . . ?
O15 Mn1 O9 C1 -90.5(3) . . . . ?
O1 Mn1 O11 C2 42.4(5) . . . . ?
O2 Mn1 O11 C2 -86.3(3) 2_665 . . . ?
O9 Mn1 O11 C2 11.2(2) . . . . ?
O13 Mn1 O11 C2 -175.9(2) . . . . ?
O15 Mn1 O11 C2 111.7(2) . . . . ?
O1 Mn1 O13 C3 74.8(3) . . . . ?
O2 Mn1 O13 C3 178.6(3) 2_665 . . . ?
O9 Mn1 O13 C3 -64.1(5) . . . . ?
O11 Mn1 O13 C3 -94.1(3) . . . . ?
O15 Mn1 O13 C3 -14.0(3) . . . . ?
O6 Mn2 O14 C3 83.9(3) 1_455 . . . ?
O12 Mn2 O14 C3 178.7(2) 1_545 . . . ?
O16 Mn2 O14 C3 -12.0(2) . . . . ?
O20 Mn2 O14 C3 -21.6(3) 2_656 . . . ?
O10 Mn2 O14 C3 -107.0(2) 1_545 . . . ?
O1 Mn1 O15 C4 -84.9(2) . . . . ?
O2 Mn1 O15 C4 52.2(4) 2_665 . . . ?
O9 Mn1 O15 C4 -176.5(2) . . . . ?
O13 Mn1 O15 C4 14.2(2) . . . . ?
O11 Mn1 O15 C4 111.8(2) . . . . ?
O5 Mn3 O16 C4 -93.0(3) . . . . ?
O18 Mn3 O16 C4 3.9(3) 2_666 . . . ?
O20 Mn3 O16 C4 172.6(4) 2_656 . . . ?
O19 Mn3 O16 C4 160.7(3) . . . . ?
O17 Mn3 O16 C4 77.3(3) . . . . ?
O5 Mn3 O16 Mn2 92.16(13) . . . . ?
O18 Mn3 O16 Mn2 -171.01(9) 2_666 . . . ?
O20 Mn3 O16 Mn2 -2.32(9) 2_656 . . . ?
O19 Mn3 O16 Mn2 -14.1(2) . . . . ?
O17 Mn3 O16 Mn2 -97.56(11) . . . . ?
O6 Mn2 O16 C4 -80.1(2) 1_455 . . . ?
O12 Mn2 O16 C4 99.0(6) 1_545 . . . ?
O20 Mn2 O16 C4 -173.7(3) 2_656 . . . ?
O14 Mn2 O16 C4 11.7(2) . . . . ?
O10 Mn2 O16 C4 100.7(2) 1_545 . . . ?
O6 Mn2 O16 Mn3 95.99(12) 1_455 . . . ?
O12 Mn2 O16 Mn3 -84.9(5) 1_545 . . . ?
O20 Mn2 O16 Mn3 2.34(9) 2_656 . . . ?
O14 Mn2 O16 Mn3 -172.24(13) . . . . ?
O10 Mn2 O16 Mn3 -83.22(12) 1_545 . . . ?
O5 Mn3 O17 C5 29.2(6) . . . . ?
O16 Mn3 O17 C5 -105.4(2) . . . . ?
O18 Mn3 O17 C5 3.9(2) 2_666 . . . ?
O20 Mn3 O17 C5 179.9(2) 2_656 . . . ?
O19 Mn3 O17 C5 106.7(2) . . . . ?
O5 Mn3 O19 C6 -80.6(2) . . . . ?
O16 Mn3 O19 C6 28.1(3) . . . . ?
O18 Mn3 O19 C6 -174.2(2) 2_666 . . . ?
O20 Mn3 O19 C6 16.2(2) 2_656 . . . ?
O17 Mn3 O19 C6 112.6(2) . . . . ?
Mn1 O9 C1 O10 -170.7(3) . . . . ?
Mn1 O9 C1 C2 10.3(4) . . . . ?
Mn2 O10 C1 O9 -178.2(3) 1_565 . . . ?
Mn2 O10 C1 C2 0.8(4) 1_565 . . . ?
Mn1 O11 C2 O12 170.2(3) . . . . ?
Mn1 O11 C2 C1 -10.1(4) . . . . ?
Mn2 O12 C2 O11 178.0(3) 1_565 . . . ?
Mn2 O12 C2 C1 -1.8(4) 1_565 . . . ?
O9 C1 C2 O11 -0.1(4) . . . . ?
O10 C1 C2 O11 -179.2(3) . . . . ?
O9 C1 C2 O12 179.7(3) . . . . ?
O10 C1 C2 O12 0.6(4) . . . . ?
Mn1 O13 C3 O14 -167.3(3) . . . . ?
Mn1 O13 C3 C4 12.5(4) . . . . ?
Mn2 O14 C3 O13 -169.2(3) . . . . ?
Mn2 O14 C3 C4 11.0(4) . . . . ?
Mn1 O15 C4 O16 168.3(3) . . . . ?
Mn1 O15 C4 C3 -13.0(4) . . . . ?
Mn3 O16 C4 O15 -5.9(6) . . . . ?
Mn2 O16 C4 O15 168.6(3) . . . . ?
Mn3 O16 C4 C3 175.4(2) . . . . ?
Mn2 O16 C4 C3 -10.1(4) . . . . ?
O13 C3 C4 O15 0.6(5) . . . . ?
O14 C3 C4 O15 -179.6(3) . . . . ?
O13 C3 C4 O16 179.4(3) . . . . ?
O14 C3 C4 O16 -0.7(5) . . . . ?
Mn3 O18 C5 O17 176.5(3) 2_666 . . . ?
Mn3 O18 C5 C5 -4.4(4) 2_666 . . 2_666 ?
Mn3 O17 C5 O18 176.1(3) . . . . ?
Mn3 O17 C5 C5 -3.0(4) . . . 2_666 ?
Mn3 O19 C6 O20 165.6(3) . . . . ?
Mn3 O19 C6 C6 -14.6(4) . . . 2_656 ?
Mn2 O20 C6 O19 3.3(6) 2_656 . . . ?
Mn3 O20 C6 O19 165.3(3) 2_656 . . . ?
Mn2 O20 C6 C6 -176.6(2) 2_656 . . 2_656 ?
Mn3 O20 C6 C6 -14.5(4) 2_656 . . 2_656 ?
C11 N1 C7 C8 178.3(3) . . . . ?
C9 N1 C7 C8 55.5(4) . . . . ?
C10 N2 C8 C7 54.6(4) . . . . ?
N1 C7 C8 N2 -55.2(4) . . . . ?
C11 N1 C9 C10 -178.1(3) . . . . ?
C7 N1 C9 C10 -55.8(4) . . . . ?
C8 N2 C10 C9 -55.1(4) . . . . ?
N1 C9 C10 N2 55.7(4) . . . . ?
C13 N3 C12 C13 56.2(10) 2 . . . ?
C14 N3 C12 C13 179.7(7) . . . . ?
N3 C12 C13 N3 -57.7(9) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.08
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.120
