# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_b187-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H34 Ag2 Cl2 Mn3 N12 O4'
_chemical_formula_sum            'C42 H34 Ag2 Cl2 Mn3 N12 O4'
_chemical_formula_weight         1222.27

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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.7323(8)
_cell_length_b                   12.8099(10)
_cell_length_c                   17.3311(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.411(5)
_cell_angle_gamma                90.00
_cell_volume                     2327.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6044
_cell_measurement_theta_min      4.22
_cell_measurement_theta_max      65.83

_exptl_crystal_description       prisme
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1210
_exptl_absorpt_coefficient_mu    14.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2182
_exptl_absorpt_correction_T_max  0.3232
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16411
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.22
_diffrn_reflns_theta_max         65.83
_reflns_number_total             3833
_reflns_number_gt                2914
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_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)+(0.0260P)²+6.7093P] 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         3788
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Ag1 Ag 0.08315(5) 0.49067(4) 0.20951(3) 0.06163(19) Uani 1 1 d . . .
Mn1 Mn 0.27892(7) 0.42241(6) -0.03998(5) 0.0316(2) Uani 1 1 d . . .
Mn2 Mn 0.0000 0.5000 0.5000 0.0238(2) Uani 1 2 d S . .
Cl1 Cl 0.11805(13) 0.31391(11) -0.11660(9) 0.0547(4) Uani 1 1 d . . .
N1 N -0.0058(4) 0.5023(3) 0.3735(3) 0.0397(11) Uani 1 1 d . . .
N2 N 0.2121(4) 0.4551(4) 0.0619(3) 0.0455(12) Uani 1 1 d . . .
N3 N 0.2261(3) 0.5823(3) -0.0967(2) 0.0300(9) Uani 1 1 d . . .
N4 N 0.4168(3) 0.4637(3) -0.1097(2) 0.0268(9) Uani 1 1 d . . .
N5 N 0.5194(3) 0.3978(3) -0.1062(2) 0.0297(9) Uani 1 1 d . . .
N6 N 0.8258(3) 0.1055(3) -0.0236(2) 0.0282(9) Uani 1 1 d . . .
O1 O 0.4375(3) 0.3162(3) -0.0084(2) 0.0351(8) Uani 1 1 d . . .
O2 O -0.1299(4) 0.6354(3) 0.4900(3) 0.0518(12) Uani 1 1 d . . .
C1 C 0.0182(5) 0.4983(4) 0.3130(4) 0.0427(13) Uani 1 1 d . . .
C2 C 0.1672(5) 0.4726(4) 0.1143(4) 0.0450(14) Uani 1 1 d . . .
C3 C 0.1247(5) 0.6392(4) -0.0902(3) 0.0373(13) Uani 1 1 d . . .
C4 C 0.0798(5) 0.7200(4) -0.1409(4) 0.0482(16) Uani 1 1 d . . .
C5 C 0.1394(6) 0.7427(5) -0.2005(4) 0.0509(16) Uani 1 1 d . . .
C6 C 0.2453(5) 0.6861(4) -0.2075(3) 0.0395(13) Uani 1 1 d . . .
C7 C 0.2889(4) 0.6074(4) -0.1542(3) 0.0280(11) Uani 1 1 d . . .
C8 C 0.5422(5) 0.6654(4) -0.2110(4) 0.0400(13) Uani 1 1 d . . .
C9 C 0.6191(6) 0.6897(5) -0.2631(4) 0.0499(16) Uani 1 1 d . . .
C10 C 0.6393(6) 0.6185(6) -0.3165(4) 0.0584(18) Uani 1 1 d . . .
C11 C 0.5853(7) 0.5221(6) -0.3181(5) 0.071(2) Uani 1 1 d . . .
C12 C 0.5096(6) 0.4963(5) -0.2661(4) 0.0533(16) Uani 1 1 d . . .
C13 C 0.4864(4) 0.5685(4) -0.2120(3) 0.0280(11) Uani 1 1 d . . .
C14 C 0.4016(4) 0.5425(3) -0.1576(3) 0.0249(10) Uani 1 1 d . . .
C15 C 0.5186(4) 0.3256(3) -0.0515(3) 0.0249(10) Uani 1 1 d . . .
C16 C 0.6245(4) 0.2483(3) -0.0437(3) 0.0243(10) Uani 1 1 d . . .
C17 C 0.7200(4) 0.2576(4) -0.0854(3) 0.0296(12) Uani 1 1 d . . .
C18 C 0.8170(4) 0.1856(4) -0.0739(3) 0.0306(11) Uani 1 1 d . . .
H18 H 0.8801 0.1929 -0.1028 0.037 Uiso 1 1 calc R . .
C19 C 0.7328(5) 0.0970(4) 0.0162(3) 0.0376(13) Uani 1 1 d . . .
C20 C 0.6318(5) 0.1658(4) 0.0081(3) 0.0362(13) Uani 1 1 d . . .
C21 C -0.2347(5) 0.6585(5) 0.4276(4) 0.0605(18) Uani 1 1 d . . .
H21A H -0.2741 0.7223 0.4391 0.091 Uiso 1 1 calc R . .
H21B H -0.2956 0.6027 0.4221 0.091 Uiso 1 1 calc R . .
H21C H -0.2055 0.6664 0.3793 0.091 Uiso 1 1 calc R . .
H2 H -0.121(5) 0.667(4) 0.526(3) 0.035(17) Uiso 1 1 d . . .
H3 H 0.078(5) 0.613(4) -0.048(4) 0.063(18) Uiso 1 1 d . . .
H4 H 0.005(5) 0.759(4) -0.134(3) 0.060(17) Uiso 1 1 d . . .
H5 H 0.107(5) 0.795(5) -0.237(4) 0.064(18) Uiso 1 1 d . . .
H6 H 0.281(4) 0.699(4) -0.245(3) 0.024(14) Uiso 1 1 d . . .
H8 H 0.523(5) 0.714(4) -0.177(3) 0.042(16) Uiso 1 1 d . . .
H9 H 0.661(6) 0.754(5) -0.260(4) 0.07(2) Uiso 1 1 d . . .
H10 H 0.700(6) 0.636(5) -0.352(4) 0.08(2) Uiso 1 1 d . . .
H11 H 0.597(6) 0.472(5) -0.352(4) 0.08(2) Uiso 1 1 d . . .
H12 H 0.477(5) 0.432(5) -0.266(3) 0.056(18) Uiso 1 1 d . . .
H17 H 0.720(5) 0.308(4) -0.117(3) 0.049(17) Uiso 1 1 d . . .
H19 H 0.747(5) 0.037(5) 0.054(3) 0.059(17) Uiso 1 1 d . . .
H20 H 0.567(4) 0.156(3) 0.032(3) 0.024(13) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C2 2.057(7) . ?
Ag1 C1 2.061(6) . ?
Mn1 N2 2.086(5) . ?
Mn1 O1 2.155(3) . ?
Mn1 N4 2.168(4) . ?
Mn1 N3 2.289(4) . ?
Mn1 Cl1 2.3855(16) . ?
Mn2 N1 2.180(4) . ?
Mn2 N1 2.180(4) 3_566 ?
Mn2 O2 2.208(4) . ?
Mn2 O2 2.208(4) 3_566 ?
Mn2 N6 2.272(4) 2_655 ?
Mn2 N6 2.272(4) 4_466 ?
N1 C1 1.134(7) . ?
N2 C2 1.138(7) . ?
N3 C3 1.335(6) . ?
N3 C7 1.357(6) . ?
N4 C14 1.295(5) . ?
N4 N5 1.379(5) . ?
N5 C15 1.325(6) . ?
N6 C19 1.334(6) . ?
N6 C18 1.336(6) . ?
N6 Mn2 2.272(3) 2_645 ?
O1 C15 1.270(5) . ?
O2 C21 1.414(7) . ?
O2 H2 0.74(5) . ?
C3 C4 1.376(8) . ?
C3 H3 1.03(6) . ?
C4 C5 1.358(8) . ?
C4 H4 0.98(6) . ?
C5 C6 1.376(8) . ?
C5 H5 0.94(6) . ?
C6 C7 1.380(7) . ?
C6 H6 0.85(5) . ?
C7 C14 1.479(6) . ?
C8 C13 1.376(7) . ?
C8 C9 1.383(8) . ?
C8 H8 0.91(5) . ?
C9 C10 1.350(9) . ?
C9 H9 0.93(6) . ?
C10 C11 1.362(10) . ?
C10 H10 1.02(7) . ?
C11 C12 1.378(9) . ?
C11 H11 0.89(7) . ?
C12 C13 1.376(7) . ?
C12 H12 0.89(6) . ?
C13 C14 1.483(6) . ?
C15 C16 1.492(6) . ?
C16 C20 1.378(6) . ?
C16 C17 1.381(6) . ?
C17 C18 1.373(6) . ?
C17 H17 0.85(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(7) . ?
C19 H19 1.00(6) . ?
C20 H20 0.89(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C2 Ag1 C1 172.8(2) . . ?
N2 Mn1 O1 107.92(16) . . ?
N2 Mn1 N4 145.39(16) . . ?
O1 Mn1 N4 72.52(13) . . ?
N2 Mn1 N3 94.90(16) . . ?
O1 Mn1 N3 141.53(13) . . ?
N4 Mn1 N3 71.22(13) . . ?
N2 Mn1 Cl1 104.40(13) . . ?
O1 Mn1 Cl1 102.19(10) . . ?
N4 Mn1 Cl1 109.33(11) . . ?
N3 Mn1 Cl1 101.49(10) . . ?
N1 Mn2 N1 180.0(2) . 3_566 ?
N1 Mn2 O2 91.70(17) . . ?
N1 Mn2 O2 88.30(17) 3_566 . ?
N1 Mn2 O2 88.30(17) . 3_566 ?
N1 Mn2 O2 91.70(17) 3_566 3_566 ?
O2 Mn2 O2 179.999(1) . 3_566 ?
N1 Mn2 N6 91.03(15) . 2_655 ?
N1 Mn2 N6 88.97(15) 3_566 2_655 ?
O2 Mn2 N6 91.60(15) . 2_655 ?
O2 Mn2 N6 88.40(15) 3_566 2_655 ?
N1 Mn2 N6 88.97(15) . 4_466 ?
N1 Mn2 N6 91.03(15) 3_566 4_466 ?
O2 Mn2 N6 88.40(15) . 4_466 ?
O2 Mn2 N6 91.60(15) 3_566 4_466 ?
N6 Mn2 N6 180.00(15) 2_655 4_466 ?
C1 N1 Mn2 165.2(5) . . ?
C2 N2 Mn1 175.2(5) . . ?
C3 N3 C7 118.4(4) . . ?
C3 N3 Mn1 125.7(4) . . ?
C7 N3 Mn1 114.3(3) . . ?
C14 N4 N5 119.7(4) . . ?
C14 N4 Mn1 122.7(3) . . ?
N5 N4 Mn1 117.4(3) . . ?
C15 N5 N4 109.4(4) . . ?
C19 N6 C18 116.4(4) . . ?
C19 N6 Mn2 122.4(3) . 2_645 ?
C18 N6 Mn2 121.0(3) . 2_645 ?
C15 O1 Mn1 113.2(3) . . ?
C21 O2 Mn2 127.5(4) . . ?
C21 O2 H2 118(4) . . ?
Mn2 O2 H2 114(4) . . ?
N1 C1 Ag1 173.5(5) . . ?
N2 C2 Ag1 175.0(5) . . ?
N3 C3 C4 122.5(6) . . ?
N3 C3 H3 114(3) . . ?
C4 C3 H3 123(3) . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 121(3) . . ?
C3 C4 H4 119(3) . . ?
C4 C5 C6 119.1(6) . . ?
C4 C5 H5 121(4) . . ?
C6 C5 H5 120(4) . . ?
C5 C6 C7 119.6(6) . . ?
C5 C6 H6 119(3) . . ?
C7 C6 H6 122(3) . . ?
N3 C7 C6 121.0(4) . . ?
N3 C7 C14 115.8(4) . . ?
C6 C7 C14 123.1(5) . . ?
C13 C8 C9 120.9(6) . . ?
C13 C8 H8 118(3) . . ?
C9 C8 H8 121(3) . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 119(4) . . ?
C8 C9 H9 120(4) . . ?
C9 C10 C11 119.8(6) . . ?
C9 C10 H10 119(4) . . ?
C11 C10 H10 121(4) . . ?
C10 C11 C12 120.8(7) . . ?
C10 C11 H11 123(4) . . ?
C12 C11 H11 117(4) . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 120(4) . . ?
C11 C12 H12 120(4) . . ?
C12 C13 C8 118.2(5) . . ?
C12 C13 C14 120.5(5) . . ?
C8 C13 C14 121.2(5) . . ?
N4 C14 C7 113.8(4) . . ?
N4 C14 C13 124.9(4) . . ?
C7 C14 C13 121.2(4) . . ?
O1 C15 N5 126.7(4) . . ?
O1 C15 C16 119.3(4) . . ?
N5 C15 C16 114.0(4) . . ?
C20 C16 C17 117.5(4) . . ?
C20 C16 C15 120.3(4) . . ?
C17 C16 C15 122.2(4) . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 H17 121(4) . . ?
C16 C17 H17 120(4) . . ?
N6 C18 C17 123.8(4) . . ?
N6 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
N6 C19 C20 123.6(5) . . ?
N6 C19 H19 112(3) . . ?
C20 C19 H19 124(3) . . ?
C16 C20 C19 119.3(5) . . ?
C16 C20 H20 118(3) . . ?
C19 C20 H20 123(3) . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 Mn2 N1 C1 141.2(17) . . . . ?
O2 Mn2 N1 C1 -38.8(17) 3_566 . . . ?
N6 Mn2 N1 C1 49.5(17) 2_655 . . . ?
N6 Mn2 N1 C1 -130.5(17) 4_466 . . . ?
N2 Mn1 N3 C3 -34.6(4) . . . . ?
O1 Mn1 N3 C3 -161.8(3) . . . . ?
N4 Mn1 N3 C3 177.9(4) . . . . ?
Cl1 Mn1 N3 C3 71.2(4) . . . . ?
N2 Mn1 N3 C7 160.2(3) . . . . ?
O1 Mn1 N3 C7 33.1(4) . . . . ?
N4 Mn1 N3 C7 12.7(3) . . . . ?
Cl1 Mn1 N3 C7 -94.0(3) . . . . ?
N2 Mn1 N4 C14 -80.6(5) . . . . ?
O1 Mn1 N4 C14 -177.0(4) . . . . ?
N3 Mn1 N4 C14 -10.1(3) . . . . ?
Cl1 Mn1 N4 C14 85.8(4) . . . . ?
N2 Mn1 N4 N5 104.2(4) . . . . ?
O1 Mn1 N4 N5 7.8(3) . . . . ?
N3 Mn1 N4 N5 174.7(3) . . . . ?
Cl1 Mn1 N4 N5 -89.4(3) . . . . ?
C14 N4 N5 C15 177.6(4) . . . . ?
Mn1 N4 N5 C15 -7.0(5) . . . . ?
N2 Mn1 O1 C15 -150.7(3) . . . . ?
N4 Mn1 O1 C15 -7.1(3) . . . . ?
N3 Mn1 O1 C15 -27.2(4) . . . . ?
Cl1 Mn1 O1 C15 99.6(3) . . . . ?
N1 Mn2 O2 C21 36.6(5) . . . . ?
N1 Mn2 O2 C21 -143.4(5) 3_566 . . . ?
N6 Mn2 O2 C21 127.7(5) 2_655 . . . ?
N6 Mn2 O2 C21 -52.3(5) 4_466 . . . ?
C7 N3 C3 C4 1.9(7) . . . . ?
Mn1 N3 C3 C4 -162.7(4) . . . . ?
N3 C3 C4 C5 0.7(8) . . . . ?
C3 C4 C5 C6 -1.7(9) . . . . ?
C4 C5 C6 C7 0.2(9) . . . . ?
C3 N3 C7 C6 -3.5(7) . . . . ?
Mn1 N3 C7 C6 162.9(4) . . . . ?
C3 N3 C7 C14 179.0(4) . . . . ?
Mn1 N3 C7 C14 -14.6(5) . . . . ?
C5 C6 C7 N3 2.4(8) . . . . ?
C5 C6 C7 C14 179.7(5) . . . . ?
C13 C8 C9 C10 0.7(9) . . . . ?
C8 C9 C10 C11 -1.0(10) . . . . ?
C9 C10 C11 C12 0.3(11) . . . . ?
C10 C11 C12 C13 0.7(11) . . . . ?
C11 C12 C13 C8 -0.9(9) . . . . ?
C11 C12 C13 C14 178.0(6) . . . . ?
C9 C8 C13 C12 0.2(8) . . . . ?
C9 C8 C13 C14 -178.7(5) . . . . ?
N5 N4 C14 C7 -179.1(4) . . . . ?
Mn1 N4 C14 C7 5.8(5) . . . . ?
N5 N4 C14 C13 1.1(7) . . . . ?
Mn1 N4 C14 C13 -174.0(3) . . . . ?
N3 C7 C14 N4 6.6(6) . . . . ?
C6 C7 C14 N4 -170.8(5) . . . . ?
N3 C7 C14 C13 -173.6(4) . . . . ?
C6 C7 C14 C13 9.0(7) . . . . ?
C12 C13 C14 N4 56.0(7) . . . . ?
C8 C13 C14 N4 -125.2(5) . . . . ?
C12 C13 C14 C7 -123.8(5) . . . . ?
C8 C13 C14 C7 55.1(6) . . . . ?
Mn1 O1 C15 N5 6.5(6) . . . . ?
Mn1 O1 C15 C16 -172.1(3) . . . . ?
N4 N5 C15 O1 0.2(6) . . . . ?
N4 N5 C15 C16 178.8(4) . . . . ?
O1 C15 C16 C20 2.0(7) . . . . ?
N5 C15 C16 C20 -176.7(4) . . . . ?
O1 C15 C16 C17 -176.1(4) . . . . ?
N5 C15 C16 C17 5.2(6) . . . . ?
C20 C16 C17 C18 0.0(7) . . . . ?
C15 C16 C17 C18 178.1(4) . . . . ?
C19 N6 C18 C17 0.6(7) . . . . ?
Mn2 N6 C18 C17 -173.9(4) 2_645 . . . ?
C16 C17 C18 N6 -0.4(8) . . . . ?
C18 N6 C19 C20 -0.5(8) . . . . ?
Mn2 N6 C19 C20 174.0(4) 2_645 . . . ?
C17 C16 C20 C19 0.1(7) . . . . ?
C15 C16 C20 C19 -178.0(5) . . . . ?
N6 C19 C20 C16 0.1(9) . . . . ?

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
O2 H2 Cl1 0.74(5) 2.44(5) 3.152(5) 162(6) 2

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        64.73
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 993084'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_b226-3-il

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 Ag2 Cl2 Mn3 N12 O4, 2(C H4 O)'
_chemical_formula_sum            'C34 H38 Ag2 Cl2 Mn3 N12 O6'
_chemical_formula_weight         1162.22

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   7.6594(5)
_cell_length_b                   8.3378(5)
_cell_length_c                   18.1442(12)
_cell_angle_alpha                90.522(3)
_cell_angle_beta                 91.722(3)
_cell_angle_gamma                107.291(3)
_cell_volume                     1105.67(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    96(2)
_cell_measurement_reflns_used    5087
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      62.86

_exptl_crystal_description       plate
_exptl_crystal_colour            orange-red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             577
_exptl_absorpt_coefficient_mu    15.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1409
_exptl_absorpt_correction_T_max  0.2603
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      96(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10300
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         63.50
_reflns_number_total             3466
_reflns_number_gt                3350
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_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)+(0.0287P)²+0.9420P] 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         3466
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_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
Ag1 Ag 1.47010(2) 1.32242(2) 0.284138(9) 0.01585(8) Uani 1 1 d . . .
Mn1 Mn 0.79420(5) 1.18123(5) 0.16651(2) 0.01162(11) Uani 1 1 d . . .
Mn2 Mn 2.0000 1.5000 0.5000 0.00982(13) Uani 1 2 d S . .
Cl1 Cl 0.68861(9) 1.41766(7) 0.15749(3) 0.02026(15) Uani 1 1 d . . .
O1 O 0.6452(2) 1.0558(2) 0.25920(9) 0.0140(4) Uani 1 1 d . . .
O1M O 2.0732(3) 1.2721(2) 0.47297(11) 0.0169(4) Uani 1 1 d . . .
O2M O 0.8814(3) 1.0472(2) 0.37457(11) 0.0219(4) Uani 1 1 d . . .
N1 N 1.7777(3) 1.4196(3) 0.41596(12) 0.0173(5) Uani 1 1 d . . .
N2 N 1.0655(3) 1.2284(3) 0.20755(12) 0.0166(5) Uani 1 1 d . . .
N3 N 0.8487(3) 1.1495(3) 0.04597(11) 0.0140(5) Uani 1 1 d . . .
N4 N 0.6227(3) 0.9367(2) 0.12831(11) 0.0129(4) Uani 1 1 d . . .
N5 N 0.5074(3) 0.8341(3) 0.17783(11) 0.0140(5) Uani 1 1 d . . .
N6 N 0.1923(3) 0.6413(2) 0.41261(11) 0.0129(4) Uani 1 1 d . . .
C1 C 1.6692(4) 1.3880(3) 0.36938(14) 0.0164(6) Uani 1 1 d . . .
C2 C 1.2096(4) 1.2541(3) 0.23265(14) 0.0170(6) Uani 1 1 d . . .
C3 C 0.9578(4) 1.2664(3) 0.00456(15) 0.0173(6) Uani 1 1 d . . .
C4 C 0.9703(4) 1.2466(3) -0.07081(16) 0.0207(6) Uani 1 1 d . . .
C5 C 0.8657(4) 1.0994(3) -0.10471(16) 0.0190(6) Uani 1 1 d . . .
C6 C 0.7533(4) 0.9744(3) -0.06225(14) 0.0165(6) Uani 1 1 d . . .
C7 C 0.7472(3) 1.0035(3) 0.01271(14) 0.0130(5) Uani 1 1 d . . .
C8 C 0.6263(3) 0.8807(3) 0.06225(14) 0.0129(5) Uani 1 1 d . . .
C9 C 0.5315(3) 0.9114(3) 0.24266(14) 0.0125(5) Uani 1 1 d . . .
C10 C 0.4109(3) 0.8179(3) 0.30150(14) 0.0133(5) Uani 1 1 d . . .
C11 C 0.2810(4) 0.6648(3) 0.28661(15) 0.0164(6) Uani 1 1 d . . .
C12 C 0.1746(4) 0.5814(3) 0.34324(15) 0.0178(6) Uani 1 1 d . . .
C13 C 0.3192(4) 0.7900(3) 0.42649(15) 0.0159(5) Uani 1 1 d . . .
C14 C 0.4298(4) 0.8817(3) 0.37346(14) 0.0159(5) Uani 1 1 d . . .
C15 C 0.5221(4) 0.7087(3) 0.03509(16) 0.0179(6) Uani 1 1 d . . .
C1M C 2.2521(4) 1.2505(4) 0.47797(18) 0.0251(6) Uani 1 1 d . . .
C2M C 0.9321(5) 0.9055(4) 0.34970(19) 0.0274(7) Uani 1 1 d . . .
H3 H 1.031(4) 1.370(4) 0.0297(15) 0.014(7) Uiso 1 1 d . . .
H4 H 1.040(5) 1.319(4) -0.0945(19) 0.030(9) Uiso 1 1 d . . .
H5 H 0.874(4) 1.085(3) -0.1577(17) 0.015(7) Uiso 1 1 d . . .
H6 H 0.680(4) 0.875(4) -0.0861(16) 0.016(7) Uiso 1 1 d . . .
H11 H 0.264(4) 0.615(4) 0.2390(17) 0.020(7) Uiso 1 1 d . . .
H12 H 0.081(5) 0.480(4) 0.3345(17) 0.030(8) Uiso 1 1 d . . .
H13 H 0.329(4) 0.829(3) 0.4723(17) 0.015(7) Uiso 1 1 d . . .
H14 H 0.520(4) 0.990(4) 0.3861(18) 0.030(8) Uiso 1 1 d . . .
H15A H 0.449(5) 0.710(4) -0.005(2) 0.038(10) Uiso 1 1 d . . .
H15B H 0.448(6) 0.650(5) 0.072(2) 0.055(11) Uiso 1 1 d . . .
H15C H 0.598(6) 0.649(5) 0.020(2) 0.062(13) Uiso 1 1 d . . .
H1M H 2.022(4) 1.214(4) 0.4467(17) 0.011(9) Uiso 1 1 d . . .
H1MA H 2.340(6) 1.354(6) 0.506(3) 0.075(14) Uiso 1 1 d . . .
H1MB H 2.250(6) 1.147(6) 0.494(3) 0.067(14) Uiso 1 1 d . . .
H1MC H 2.309(5) 1.257(4) 0.430(2) 0.043(10) Uiso 1 1 d . . .
H2M H 0.822(5) 1.065(4) 0.3466(19) 0.021(9) Uiso 1 1 d . . .
H2MA H 0.830(6) 0.816(5) 0.332(2) 0.061(12) Uiso 1 1 d . . .
H2MB H 0.975(5) 0.859(5) 0.392(2) 0.050(11) Uiso 1 1 d . . .
H2MC H 1.014(5) 0.926(4) 0.311(2) 0.043(10) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.089(3) . ?
Ag1 C2 2.093(3) . ?
Ag1 Cl1 2.8612(7) 1_655 ?
Mn1 N2 2.108(2) . ?
Mn1 O1 2.1592(17) 1 ?
Mn1 O1 2.1592(17) . ?
Mn1 N4 2.166(2) . ?
Mn1 N3 2.267(2) . ?
Mn1 Cl1 2.3480(7) . ?
Mn2 O1M 2.1904(19) . ?
Mn2 O1M 2.1904(19) 2_986 ?
Mn2 N1 2.195(2) 2_986 ?
Mn2 N1 2.195(2) . ?
Mn2 N6 2.283(2) 2_776 ?
Mn2 N6 2.283(2) 1_765 ?
Cl1 Ag1 2.8612(7) 1_455 ?
O1 C9 1.286(3) . ?
O1M C1M 1.435(3) . ?
O1M H1M 0.70(3) . ?
O2M C2M 1.422(4) . ?
O2M H2M 0.71(3) . ?
N1 C1 1.139(4) . ?
N2 C2 1.140(4) . ?
N3 C3 1.334(3) . ?
N3 C7 1.359(3) . ?
N4 C8 1.286(3) . ?
N4 N5 1.390(3) . ?
N5 C9 1.317(3) . ?
N6 C12 1.338(3) . ?
N6 C13 1.345(3) . ?
N6 Mn2 2.283(2) 1_345 ?
C3 C4 1.386(4) . ?
C3 H3 0.98(3) . ?
C4 C5 1.378(4) . ?
C4 H4 0.81(3) . ?
C5 C6 1.394(4) . ?
C5 H5 0.97(3) . ?
C6 C7 1.384(4) . ?
C6 H6 0.94(3) . ?
C7 C8 1.489(3) . ?
C8 C15 1.490(4) . ?
C9 O1 1.286(3) 1 ?
C9 C10 1.499(3) . ?
C10 C11 1.384(4) . ?
C10 C14 1.393(4) . ?
C11 C12 1.389(4) . ?
C11 H11 0.94(3) . ?
C12 H12 0.94(3) . ?
C13 C14 1.380(4) . ?
C13 H13 0.88(3) . ?
C14 H14 0.98(3) . ?
C15 H15A 0.91(4) . ?
C15 H15B 0.93(4) . ?
C15 H15C 0.92(5) . ?
C1M H1MA 1.05(5) . ?
C1M H1MB 0.91(5) . ?
C1M H1MC 0.97(4) . ?
C2M H2MA 0.95(4) . ?
C2M H2MB 0.95(4) . ?
C2M H2MC 0.94(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
C1 Ag1 C2 158.50(10) . . ?
C1 Ag1 Cl1 101.30(7) . 1_655 ?
C2 Ag1 Cl1 99.49(7) . 1_655 ?
N2 Mn1 O1 100.49(8) . 1 ?
N2 Mn1 O1 100.49(8) . . ?
O1 Mn1 O1 0.00(13) 1 . ?
N2 Mn1 N4 123.91(8) . . ?
O1 Mn1 N4 72.16(7) 1 . ?
O1 Mn1 N4 72.16(7) . . ?
N2 Mn1 N3 97.38(8) . . ?
O1 Mn1 N3 143.84(7) 1 . ?
O1 Mn1 N3 143.84(7) . . ?
N4 Mn1 N3 71.77(8) . . ?
N2 Mn1 Cl1 115.55(6) . . ?
O1 Mn1 Cl1 101.30(5) 1 . ?
O1 Mn1 Cl1 101.30(5) . . ?
N4 Mn1 Cl1 120.46(6) . . ?
N3 Mn1 Cl1 98.88(6) . . ?
O1M Mn2 O1M 179.999(1) . 2_986 ?
O1M Mn2 N1 92.26(8) . 2_986 ?
O1M Mn2 N1 87.74(8) 2_986 2_986 ?
O1M Mn2 N1 87.74(8) . . ?
O1M Mn2 N1 92.26(8) 2_986 . ?
N1 Mn2 N1 179.999(2) 2_986 . ?
O1M Mn2 N6 90.30(7) . 2_776 ?
O1M Mn2 N6 89.70(7) 2_986 2_776 ?
N1 Mn2 N6 89.97(8) 2_986 2_776 ?
N1 Mn2 N6 90.03(8) . 2_776 ?
O1M Mn2 N6 89.70(7) . 1_765 ?
O1M Mn2 N6 90.30(7) 2_986 1_765 ?
N1 Mn2 N6 90.03(8) 2_986 1_765 ?
N1 Mn2 N6 89.97(8) . 1_765 ?
N6 Mn2 N6 180.000(1) 2_776 1_765 ?
Mn1 Cl1 Ag1 91.77(2) . 1_455 ?
C9 O1 Mn1 113.76(15) . . ?
C1M O1M Mn2 126.96(18) . . ?
C1M O1M H1M 108(3) . . ?
Mn2 O1M H1M 120(3) . . ?
C2M O2M H2M 107(3) . . ?
C1 N1 Mn2 174.9(2) . . ?
C2 N2 Mn1 177.1(2) . . ?
C3 N3 C7 118.3(2) . . ?
C3 N3 Mn1 125.64(18) . . ?
C7 N3 Mn1 115.74(16) . . ?
C8 N4 N5 118.6(2) . . ?
C8 N4 Mn1 122.78(16) . . ?
N5 N4 Mn1 118.58(15) . . ?
C9 N5 N4 108.8(2) . . ?
C12 N6 C13 117.1(2) . . ?
C12 N6 Mn2 120.03(17) . 1_345 ?
C13 N6 Mn2 122.72(17) . 1_345 ?
N1 C1 Ag1 178.2(2) . . ?
N2 C2 Ag1 174.2(2) . . ?
N3 C3 C4 123.0(3) . . ?
N3 C3 H3 117.0(16) . . ?
C4 C3 H3 120.0(16) . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 121(2) . . ?
C3 C4 H4 121(2) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 119.1(16) . . ?
C6 C5 H5 121.6(16) . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 H6 122.5(17) . . ?
C5 C6 H6 118.6(17) . . ?
N3 C7 C6 121.9(2) . . ?
N3 C7 C8 115.2(2) . . ?
C6 C7 C8 122.9(2) . . ?
N4 C8 C7 114.2(2) . . ?
N4 C8 C15 124.8(2) . . ?
C7 C8 C15 121.0(2) . . ?
O1 C9 N5 126.6(2) 1 . ?
O1 C9 N5 126.6(2) . . ?
O1 C9 C10 118.5(2) 1 . ?
O1 C9 C10 118.5(2) . . ?
N5 C9 C10 114.9(2) . . ?
C11 C10 C14 118.1(2) . . ?
C11 C10 C9 121.4(2) . . ?
C14 C10 C9 120.5(2) . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 121.5(18) . . ?
C12 C11 H11 119.2(18) . . ?
N6 C12 C11 123.1(2) . . ?
N6 C12 H12 115(2) . . ?
C11 C12 H12 122(2) . . ?
N6 C13 C14 123.6(2) . . ?
N6 C13 H13 116.5(18) . . ?
C14 C13 H13 119.9(19) . . ?
C13 C14 C10 118.9(2) . . ?
C13 C14 H14 120.7(19) . . ?
C10 C14 H14 120.5(19) . . ?
C8 C15 H15A 112(2) . . ?
C8 C15 H15B 110(2) . . ?
H15A C15 H15B 107(3) . . ?
C8 C15 H15C 112(3) . . ?
H15A C15 H15C 105(3) . . ?
H15B C15 H15C 109(3) . . ?
O1M C1M H1MA 108(3) . . ?
O1M C1M H1MB 113(3) . . ?
H1MA C1M H1MB 117(4) . . ?
O1M C1M H1MC 113(2) . . ?
H1MA C1M H1MC 102(3) . . ?
H1MB C1M H1MC 104(3) . . ?
O2M C2M H2MA 112(3) . . ?
O2M C2M H2MB 107(2) . . ?
H2MA C2M H2MB 103(3) . . ?
O2M C2M H2MC 115(2) . . ?
H2MA C2M H2MC 105(3) . . ?
H2MB C2M H2MC 113(3) . . ?

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
O1M H1M O2M 0.70(3) 1.95(3) 2.647(3) 178(3) 1_655
O2M H2M O1 0.71(3) 2.04(4) 2.741(3) 166(3) 1

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        63.50
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 1001925'
