# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1038430'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ManganeseMOF
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H29 Mn2 N3 O13'
_chemical_formula_weight         689.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   18.2507(9)
_cell_length_b                   18.1651(6)
_cell_length_c                   18.8518(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6249.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.874
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30880
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.489
_diffrn_reflns_theta_max         28.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             7521
_reflns_number_gt                4658
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²+2.7271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7521
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn2 Mn 0.22371(2) 0.69334(2) 0.08938(2) 0.02791(12) Uani 1 1 d . . . . .
Mn1 Mn 0.22053(2) 0.49140(2) 0.09417(2) 0.02745(12) Uani 1 1 d . . . . .
O1 O 0.12423(17) 0.44131(15) 0.03947(15) 0.0654(7) Uani 1 1 d . . . . .
O2 O 0.23449(13) 0.38399(12) 0.13491(10) 0.0433(6) Uani 1 1 d . . . . .
O3 O 0.31773(13) 0.52377(14) 0.14579(12) 0.0525(6) Uani 1 1 d . . . . .
O4 O 0.27042(15) 0.49722(13) -0.01212(11) 0.0526(7) Uani 1 1 d . . . . .
O5 O 0.14147(13) 0.53542(12) 0.16259(11) 0.0465(6) Uani 1 1 d . . . . .
O6 O 0.21185(12) 0.59640(11) 0.02109(9) 0.0374(5) Uani 1 1 d . . . . .
O7 O 0.13283(12) 0.65704(11) 0.15352(11) 0.0439(5) Uani 1 1 d . . . . .
O8 O 0.14602(16) 0.75915(14) 0.02535(12) 0.0550(6) Uani 1 1 d . . . . .
O9 O 0.22356(15) 0.77736(12) 0.17102(10) 0.0480(6) Uani 1 1 d . . . . .
O10 O 0.30760(16) 0.73709(15) 0.01871(13) 0.0606(7) Uani 1 1 d . . . . .
O11 O 0.31121(14) 0.64584(14) 0.14813(13) 0.0570(7) Uani 1 1 d . . . . .
O12 O 0.3162(2) 0.25589(17) 0.29935(14) 0.0798(10) Uani 1 1 d . . . . .
H12 H 0.3156 0.2476 0.2566 0.120 Uiso 1 1 calc R U . . .
O13 O 0.4147(3) 0.7213(2) 0.2004(3) 0.1234(17) Uani 1 1 d . . . . .
H13 H 0.3758 0.7137 0.1801 0.185 Uiso 1 1 calc R U . . .
N1 N 0.0177(2) 0.3798(3) 0.0561(3) 0.1091(17) Uani 1 1 d . . . . .
N2 N 0.3392(2) 0.8010(2) -0.07943(18) 0.0733(11) Uani 1 1 d . . . . .
N3 N 0.0776(3) 0.8610(2) 0.0125(3) 0.1037(17) Uani 1 1 d . . . . .
C1 C 0.0834(3) 0.4020(3) 0.0740(3) 0.0759(13) Uani 1 1 d . . . . .
H1 H 0.1008 0.3861 0.1177 0.091 Uiso 1 1 calc R U . . .
C2 C -0.0138(5) 0.4004(4) -0.0122(5) 0.166(4) Uani 1 1 d . . . . .
H2A H -0.0619 0.3795 -0.0165 0.249 Uiso 1 1 calc R U . . .
H2B H -0.0169 0.4530 -0.0154 0.249 Uiso 1 1 calc R U . . .
H2C H 0.0168 0.3821 -0.0497 0.249 Uiso 1 1 calc R U . . .
C3 C -0.0255(5) 0.3370(6) 0.1053(7) 0.215(6) Uani 1 1 d . . . . .
H3A H -0.0719 0.3253 0.0841 0.323 Uiso 1 1 calc R U . . .
H3B H 0.0000 0.2924 0.1166 0.323 Uiso 1 1 calc R U . . .
H3C H -0.0333 0.3650 0.1478 0.323 Uiso 1 1 calc R U . . .
C4 C 0.25382(16) 0.34154(14) 0.18274(13) 0.0311(6) Uani 1 1 d . . . . .
C5 C 0.25136(19) 0.36426(16) 0.25903(13) 0.0347(6) Uani 1 1 d . . . . .
C6 C 0.2167(2) 0.42873(19) 0.27816(16) 0.0533(10) Uani 1 1 d . . . . .
H6 H 0.1931 0.4565 0.2436 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2163(2) 0.45305(19) 0.34828(16) 0.0561(10) Uani 1 1 d . . . . .
H7 H 0.1930 0.4969 0.3602 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2507(2) 0.41174(16) 0.39994(14) 0.0386(7) Uani 1 1 d . . . . .
C9 C 0.28366(19) 0.34554(17) 0.38221(15) 0.0406(7) Uani 1 1 d . . . . .
H9 H 0.3058 0.3172 0.4173 0.049 Uiso 1 1 calc R U . . .
C10 C 0.28382(19) 0.32117(17) 0.31219(15) 0.0403(7) Uani 1 1 d . . . . .
C11 C 0.25542(19) 0.44009(17) 0.47402(13) 0.0372(7) Uani 1 1 d . . . . .
C12 C 0.34118(17) 0.58561(19) 0.16266(15) 0.0395(7) Uani 1 1 d . . . . .
C13 C 0.41220(17) 0.58928(17) 0.20365(15) 0.0371(6) Uani 1 1 d . . . . .
C14 C 0.4454(2) 0.5247(2) 0.2266(2) 0.0566(10) Uani 1 1 d . . . . .
H14 H 0.4240 0.4795 0.2162 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5099(2) 0.52706(19) 0.2646(2) 0.0575(10) Uani 1 1 d . . . . .
H15 H 0.5317 0.4835 0.2796 0.069 Uiso 1 1 calc R U . . .
C16 C 0.54238(17) 0.59439(17) 0.28078(14) 0.0358(6) Uani 1 1 d . . . . .
C17 C 0.51002(17) 0.65840(16) 0.25786(16) 0.0393(7) Uani 1 1 d . . . . .
H17 H 0.5317 0.7035 0.2681 0.047 Uiso 1 1 calc R U . . .
C18 C 0.44510(17) 0.65631(18) 0.21948(16) 0.0410(7) Uani 1 1 d . . . . .
C19 C 0.61145(16) 0.59602(16) 0.32482(14) 0.0327(6) Uani 1 1 d . . . . .
C20 C 0.3025(2) 0.7923(2) -0.01955(19) 0.0594(10) Uani 1 1 d . . . . .
H20 H 0.2710 0.8298 -0.0053 0.071 Uiso 1 1 calc R U . . .
C21 C 0.3897(4) 0.7448(3) -0.1044(3) 0.103(2) Uani 1 1 d . . . . .
H21A H 0.4113 0.7604 -0.1483 0.155 Uiso 1 1 calc R U . . .
H21B H 0.4275 0.7375 -0.0697 0.155 Uiso 1 1 calc R U . . .
H21C H 0.3636 0.6996 -0.1115 0.155 Uiso 1 1 calc R U . . .
C22 C 0.3274(4) 0.8660(3) -0.1237(3) 0.104(2) Uani 1 1 d . . . . .
H22A H 0.3583 0.8633 -0.1648 0.157 Uiso 1 1 calc R U . . .
H22B H 0.2770 0.8678 -0.1384 0.157 Uiso 1 1 calc R U . . .
H22C H 0.3390 0.9095 -0.0971 0.157 Uiso 1 1 calc R U . . .
C23 C 0.1095(3) 0.8091(2) 0.0494(2) 0.0701(12) Uani 1 1 d . . . . .
H23 H 0.1037 0.8106 0.0984 0.084 Uiso 1 1 calc R U . . .
C24 C 0.0885(5) 0.8676(5) -0.0614(4) 0.157(4) Uani 1 1 d . . . . .
H24A H 0.0608 0.9086 -0.0790 0.236 Uiso 1 1 calc R U . . .
H24B H 0.1396 0.8753 -0.0709 0.236 Uiso 1 1 calc R U . . .
H24C H 0.0726 0.8233 -0.0845 0.236 Uiso 1 1 calc R U . . .
C25 C 0.0363(6) 0.9205(5) 0.0496(6) 0.206(6) Uani 1 1 d . . . . .
H25A H 0.0164 0.9539 0.0152 0.308 Uiso 1 1 calc R U . . .
H25B H -0.0028 0.8992 0.0768 0.308 Uiso 1 1 calc R U . . .
H25C H 0.0688 0.9467 0.0808 0.308 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn2 O11 2.126(2) . ?
Mn2 O7 2.156(2) . ?
Mn2 O9 2.167(2) . ?
Mn2 O10 2.179(2) . ?
Mn2 O6 2.1921(19) . ?
Mn2 O8 2.213(2) . ?
Mn1 O5 2.094(2) . ?
Mn1 O3 2.107(2) . ?
Mn1 O2 2.112(2) . ?
Mn1 O4 2.203(2) . ?
Mn1 O1 2.232(3) . ?
Mn1 O6 2.358(2) . ?
Mn1 C11 2.621(3) 4_564 ?
O1 C1 1.220(6) . ?
O2 C4 1.238(3) . ?
O3 C12 1.243(4) . ?
O4 C11 1.260(4) 4_564 ?
O5 C19 1.252(4) 8_556 ?
O6 C11 1.258(4) 4_564 ?
O7 C19 1.244(3) 8_556 ?
O8 C23 1.213(5) . ?
O9 C4 1.256(3) 6_665 ?
O10 C20 1.240(5) . ?
O11 C12 1.254(4) . ?
O12 C10 1.347(4) . ?
O12 H12 0.8200 . ?
O13 C18 1.352(5) . ?
O13 H13 0.8200 . ?
N1 C1 1.310(6) . ?
N1 C3 1.445(11) . ?
N1 C2 1.458(9) . ?
N2 C20 1.322(5) . ?
N2 C21 1.453(7) . ?
N2 C22 1.461(6) . ?
N3 C23 1.308(6) . ?
N3 C24 1.413(9) . ?
N3 C25 1.492(9) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 O9 1.256(3) 6_655 ?
C4 C5 1.497(3) . ?
C5 C6 1.379(4) . ?
C5 C10 1.403(4) . ?
C6 C7 1.394(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(4) . ?
C8 C11 1.491(4) . ?
C9 C10 1.392(4) . ?
C9 H9 0.9300 . ?
C11 O6 1.258(4) 4_565 ?
C11 O4 1.260(4) 4_565 ?
C11 Mn1 2.621(3) 4_565 ?
C12 C13 1.510(4) . ?
C13 C14 1.389(5) . ?
C13 C18 1.390(4) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(4) . ?
C16 C19 1.510(4) . ?
C17 C18 1.389(4) . ?
C17 H17 0.9300 . ?
C19 O7 1.244(3) 8_656 ?
C19 O5 1.252(4) 8_656 ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O11 Mn2 O7 99.30(10) . . ?
O11 Mn2 O9 85.23(10) . . ?
O7 Mn2 O9 79.41(8) . . ?
O11 Mn2 O10 86.49(12) . . ?
O7 Mn2 O10 174.13(11) . . ?
O9 Mn2 O10 100.26(10) . . ?
O11 Mn2 O6 93.10(9) . . ?
O7 Mn2 O6 90.44(8) . . ?
O9 Mn2 O6 169.28(8) . . ?
O10 Mn2 O6 90.19(9) . . ?
O11 Mn2 O8 169.93(11) . . ?
O7 Mn2 O8 88.75(10) . . ?
O9 Mn2 O8 90.35(9) . . ?
O10 Mn2 O8 85.39(11) . . ?
O6 Mn2 O8 92.88(9) . . ?
O5 Mn1 O3 100.90(10) . . ?
O5 Mn1 O2 102.23(8) . . ?
O3 Mn1 O2 89.33(9) . . ?
O5 Mn1 O4 145.75(9) . . ?
O3 Mn1 O4 93.36(10) . . ?
O2 Mn1 O4 108.97(8) . . ?
O5 Mn1 O1 84.13(11) . . ?
O3 Mn1 O1 171.99(10) . . ?
O2 Mn1 O1 83.47(9) . . ?
O4 Mn1 O1 85.68(11) . . ?
O5 Mn1 O6 90.27(8) . . ?
O3 Mn1 O6 95.78(9) . . ?
O2 Mn1 O6 165.38(7) . . ?
O4 Mn1 O6 57.16(8) . . ?
O1 Mn1 O6 90.39(9) . . ?
O5 Mn1 C11 117.80(9) . 4_564 ?
O3 Mn1 C11 97.22(10) . 4_564 ?
O2 Mn1 C11 137.09(9) . 4_564 ?
O4 Mn1 C11 28.64(9) . 4_564 ?
O1 Mn1 C11 85.76(10) . 4_564 ?
O6 Mn1 C11 28.66(8) . 4_564 ?
C1 O1 Mn1 118.2(3) . . ?
C4 O2 Mn1 151.01(19) . . ?
C12 O3 Mn1 131.3(2) . . ?
C11 O4 Mn1 94.43(17) 4_564 . ?
C19 O5 Mn1 138.93(19) 8_556 . ?
C11 O6 Mn2 142.2(2) 4_564 . ?
C11 O6 Mn1 87.36(17) 4_564 . ?
Mn2 O6 Mn1 107.46(7) . . ?
C19 O7 Mn2 134.25(19) 8_556 . ?
C23 O8 Mn2 123.5(2) . . ?
C4 O9 Mn2 141.07(18) 6_665 . ?
C20 O10 Mn2 126.7(3) . . ?
C12 O11 Mn2 142.7(2) . . ?
C10 O12 H12 109.5 . . ?
C18 O13 H13 109.5 . . ?
C1 N1 C3 120.0(6) . . ?
C1 N1 C2 120.6(6) . . ?
C3 N1 C2 119.4(6) . . ?
C20 N2 C21 120.9(4) . . ?
C20 N2 C22 120.6(4) . . ?
C21 N2 C22 118.4(4) . . ?
C23 N3 C24 121.5(6) . . ?
C23 N3 C25 119.9(6) . . ?
C24 N3 C25 118.2(6) . . ?
O1 C1 N1 127.0(5) . . ?
O1 C1 H1 116.5 . . ?
N1 C1 H1 116.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 O9 122.9(2) . 6_655 ?
O2 C4 C5 121.3(2) . . ?
O9 C4 C5 115.8(2) 6_655 . ?
C6 C5 C10 118.7(3) . . ?
C6 C5 C4 120.0(2) . . ?
C10 C5 C4 121.3(3) . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 C11 119.9(3) . . ?
C9 C8 C11 120.1(3) . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
O12 C10 C9 116.8(3) . . ?
O12 C10 C5 123.2(3) . . ?
C9 C10 C5 119.9(3) . . ?
O6 C11 O4 120.5(2) 4_565 4_565 ?
O6 C11 C8 120.4(3) 4_565 . ?
O4 C11 C8 119.0(3) 4_565 . ?
O6 C11 Mn1 63.98(14) 4_565 4_565 ?
O4 C11 Mn1 56.93(14) 4_565 4_565 ?
C8 C11 Mn1 169.4(2) . 4_565 ?
O3 C12 O11 125.6(3) . . ?
O3 C12 C13 117.8(3) . . ?
O11 C12 C13 116.6(3) . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 C12 119.8(3) . . ?
C18 C13 C12 121.3(3) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 C19 121.0(3) . . ?
C15 C16 C19 119.5(3) . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
O13 C18 C17 117.6(3) . . ?
O13 C18 C13 122.0(3) . . ?
C17 C18 C13 120.3(3) . . ?
O7 C19 O5 125.7(3) 8_656 8_656 ?
O7 C19 C16 117.4(3) 8_656 . ?
O5 C19 C16 116.9(3) 8_656 . ?
O10 C20 N2 123.7(4) . . ?
O10 C20 H20 118.1 . . ?
N2 C20 H20 118.1 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 N3 125.8(5) . . ?
O8 C23 H23 117.1 . . ?
N3 C23 H23 117.1 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         1.537
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.077

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1038431'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ManganeseMOF
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H22 Mn2 N2 O10'
_chemical_formula_weight         584.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.6353(3)
_cell_length_b                   10.2259(3)
_cell_length_c                   17.6925(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.7040(10)
_cell_angle_gamma                90
_cell_volume                     2466.74(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.082
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19737
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.494
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5036
_reflns_number_gt                4057
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+0.5342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5036
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.38998(2) -0.07972(3) 0.96582(2) 0.02174(10) Uani 1 1 d . . . . .
Mn2 Mn 0.15231(2) 0.07019(3) 0.98044(2) 0.02346(10) Uani 1 1 d . . . . .
O1 O 0.40687(13) -0.24174(17) 1.04375(10) 0.0476(5) Uani 1 1 d . . . . .
O2 O 0.39003(13) 0.06607(18) 0.88339(9) 0.0458(5) Uani 1 1 d . . . . .
O3 O 0.32015(14) -0.2039(2) 0.88709(10) 0.0528(5) Uani 1 1 d . . . . .
O4 O 0.30207(11) 0.02475(16) 1.05193(8) 0.0306(3) Uani 1 1 d . . . . .
O5 O 0.25122(12) 0.17252(18) 0.90529(9) 0.0449(4) Uani 1 1 d . . . . .
O6 O 0.18200(16) -0.10799(19) 0.92125(9) 0.0526(5) Uani 1 1 d . . . . .
O7 O 0.09025(12) -0.02068(19) 1.07364(9) 0.0465(5) Uani 1 1 d . . . . .
O8 O 0.14094(14) 0.25907(18) 1.03978(9) 0.0474(5) Uani 1 1 d . . . . .
O9 O 0.45454(11) 0.41015(18) 0.55139(8) 0.0380(4) Uani 1 1 d . . . . .
O10 O -0.04237(12) -0.1374(2) 1.09482(10) 0.0559(5) Uani 1 1 d . . . . .
N1 N 0.4793(2) -0.4173(2) 1.09804(14) 0.0567(7) Uani 1 1 d . . . . .
N2 N 0.1328(2) 0.4794(2) 1.04161(14) 0.0573(6) Uani 1 1 d . . . . .
C1 C 0.4795(2) -0.3112(3) 1.05559(15) 0.0465(6) Uani 1 1 d . . . . .
H1 H 0.5381 -0.2872 1.0331 0.056 Uiso 1 1 calc R U . . .
C2 C 0.5680(3) -0.4937(3) 1.1105(2) 0.0765(10) Uani 1 1 d . . . . .
H2A H 0.6189 -0.4619 1.0783 0.115 Uiso 1 1 calc R U . . .
H2B H 0.5550 -0.5839 1.0991 0.115 Uiso 1 1 calc R U . . .
H2C H 0.5886 -0.4859 1.1624 0.115 Uiso 1 1 calc R U . . .
C3 C 0.3910(3) -0.4569(4) 1.1375(3) 0.0981(14) Uani 1 1 d . . . . .
H3A H 0.3420 -0.3899 1.1322 0.147 Uiso 1 1 calc R U . . .
H3B H 0.4061 -0.4698 1.1901 0.147 Uiso 1 1 calc R U . . .
H3C H 0.3666 -0.5370 1.1161 0.147 Uiso 1 1 calc R U . . .
C4 C 0.23073(19) -0.1763(2) 0.87702(12) 0.0362(6) Uani 1 1 d . . . . .
C5 C 0.18104(16) -0.2324(2) 0.80777(11) 0.0287(5) Uani 1 1 d . . . . .
C6 C 0.23636(16) -0.2909(2) 0.75228(13) 0.0356(5) Uani 1 1 d . . . . .
H6 H 0.3042 -0.2950 0.7580 0.043 Uiso 1 1 calc R U . . .
C7 C 0.19228(15) -0.3434(2) 0.68834(12) 0.0330(5) Uani 1 1 d . . . . .
H7 H 0.2306 -0.3821 0.6514 0.040 Uiso 1 1 calc R U . . .
C8 C 0.09124(15) -0.3385(2) 0.67908(11) 0.0258(5) Uani 1 1 d . . . . .
C9 C 0.03637(16) -0.2782(3) 0.73425(13) 0.0390(6) Uani 1 1 d . . . . .
H9 H -0.0314 -0.2735 0.7284 0.047 Uiso 1 1 calc R U . . .
C10 C 0.08052(17) -0.2247(3) 0.79817(13) 0.0402(6) Uani 1 1 d . . . . .
H10 H 0.0425 -0.1836 0.8345 0.048 Uiso 1 1 calc R U . . .
C11 C 0.32429(16) 0.1467(2) 0.86665(11) 0.0299(5) Uani 1 1 d . . . . .
C12 C 0.33688(15) 0.2194(2) 0.79365(11) 0.0269(5) Uani 1 1 d . . . . .
C13 C 0.42910(15) 0.2282(2) 0.76131(11) 0.0292(5) Uani 1 1 d . . . . .
H13 H 0.4830 0.1900 0.7853 0.035 Uiso 1 1 calc R U . . .
C14 C 0.44082(15) 0.2932(2) 0.69383(11) 0.0290(5) Uani 1 1 d . . . . .
H14 H 0.5029 0.3018 0.6733 0.035 Uiso 1 1 calc R U . . .
C15 C 0.35942(14) 0.3463(2) 0.65630(10) 0.0237(4) Uani 1 1 d . . . . .
C16 C 0.26732(15) 0.3375(2) 0.68817(12) 0.0323(5) Uani 1 1 d . . . . .
H16 H 0.2129 0.3725 0.6633 0.039 Uiso 1 1 calc R U . . .
C17 C 0.25711(16) 0.2759(2) 0.75761(12) 0.0342(5) Uani 1 1 d . . . . .
H17 H 0.1958 0.2727 0.7801 0.041 Uiso 1 1 calc R U . . .
C18 C 0.37261(15) 0.4136(2) 0.58246(11) 0.0239(4) Uani 1 1 d . . . . .
C19 C 0.04282(15) -0.1018(2) 1.10990(11) 0.0273(5) Uani 1 1 d . . . . .
C20 C 0.1476(2) 0.3658(3) 1.00864(16) 0.0499(7) Uani 1 1 d . . . . .
H20 H 0.1643 0.3665 0.9578 0.060 Uiso 1 1 calc R U . . .
C21 C 0.1061(3) 0.4842(4) 1.1205(2) 0.0923(14) Uani 1 1 d . . . . .
H21A H 0.0398 0.5147 1.1247 0.138 Uiso 1 1 calc R U . . .
H21B H 0.1493 0.5428 1.1471 0.138 Uiso 1 1 calc R U . . .
H21C H 0.1114 0.3983 1.1421 0.138 Uiso 1 1 calc R U . . .
C22 C 0.1417(3) 0.6026(3) 1.0009(2) 0.0849(12) Uani 1 1 d . . . . .
H22A H 0.1962 0.6513 1.0212 0.127 Uiso 1 1 calc R U . . .
H22B H 0.0826 0.6524 1.0065 0.127 Uiso 1 1 calc R U . . .
H22C H 0.1522 0.5852 0.9483 0.127 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.0855(16) . ?
Mn1 O3 2.1038(16) . ?
Mn1 O9 2.1480(15) 2_646 ?
Mn1 O1 2.1660(17) . ?
Mn1 O4 2.2234(15) . ?
Mn1 O9 2.4579(16) 4_566 ?
Mn2 O7 2.0816(16) . ?
Mn2 O10 2.1080(15) 3_557 ?
Mn2 O6 2.1426(18) . ?
Mn2 O5 2.1740(15) . ?
Mn2 O8 2.2047(18) . ?
Mn2 O4 2.4335(15) . ?
O1 C1 1.235(3) . ?
O2 C11 1.251(3) . ?
O3 C4 1.262(3) . ?
O4 C18 1.266(2) 4_566 ?
O5 C11 1.244(3) . ?
O6 C4 1.247(3) . ?
O7 C19 1.236(3) . ?
O8 C20 1.226(3) . ?
O9 C18 1.252(2) . ?
O9 Mn1 2.1480(15) 2_656 ?
O9 Mn1 2.4579(16) 4_565 ?
O10 C19 1.243(3) . ?
O10 Mn2 2.1081(15) 3_557 ?
N1 C1 1.319(3) . ?
N1 C2 1.454(4) . ?
N1 C3 1.457(5) . ?
N2 C20 1.316(4) . ?
N2 C21 1.448(4) . ?
N2 C22 1.457(4) . ?
C4 C5 1.506(3) . ?
C5 C10 1.381(3) . ?
C5 C6 1.382(3) . ?
C6 C7 1.383(3) . ?
C7 C8 1.386(3) . ?
C8 C9 1.382(3) . ?
C8 C19 1.512(3) 4 ?
C9 C10 1.387(3) . ?
C11 C12 1.502(3) . ?
C12 C17 1.381(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.378(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.386(3) . ?
C15 C18 1.489(3) . ?
C16 C17 1.389(3) . ?
C18 O4 1.266(2) 4_565 ?
C19 C8 1.512(3) 4_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O3 88.43(8) . . ?
O2 Mn1 O9 85.79(7) . 2_646 ?
O3 Mn1 O9 108.45(7) . 2_646 ?
O2 Mn1 O1 172.31(7) . . ?
O3 Mn1 O1 90.20(7) . . ?
O9 Mn1 O1 87.47(7) 2_646 . ?
O2 Mn1 O4 98.08(7) . . ?
O3 Mn1 O4 120.01(7) . . ?
O9 Mn1 O4 131.42(6) 2_646 . ?
O1 Mn1 O4 89.16(6) . . ?
O2 Mn1 O9 85.60(7) . 4_566 ?
O3 Mn1 O9 171.63(7) . 4_566 ?
O9 Mn1 O9 76.98(6) 2_646 4_566 ?
O1 Mn1 O9 96.49(6) . 4_566 ?
O4 Mn1 O9 55.32(5) . 4_566 ?
O7 Mn2 O10 110.68(7) . 3_557 ?
O7 Mn2 O6 95.09(8) . . ?
O10 Mn2 O6 96.08(8) 3_557 . ?
O7 Mn2 O5 163.88(7) . . ?
O10 Mn2 O5 84.16(7) 3_557 . ?
O6 Mn2 O5 89.31(7) . . ?
O7 Mn2 O8 88.98(7) . . ?
O10 Mn2 O8 87.79(8) 3_557 . ?
O6 Mn2 O8 172.99(8) . . ?
O5 Mn2 O8 85.26(7) . . ?
O7 Mn2 O4 81.36(6) . . ?
O10 Mn2 O4 167.48(6) 3_557 . ?
O6 Mn2 O4 85.94(7) . . ?
O5 Mn2 O4 83.50(6) . . ?
O8 Mn2 O4 89.04(6) . . ?
C1 O1 Mn1 128.81(18) . . ?
C11 O2 Mn1 129.08(15) . . ?
C4 O3 Mn1 112.79(16) . . ?
C18 O4 Mn1 96.81(12) 4_566 . ?
C18 O4 Mn2 139.04(14) 4_566 . ?
Mn1 O4 Mn2 101.05(5) . . ?
C11 O5 Mn2 137.82(16) . . ?
C4 O6 Mn2 152.71(18) . . ?
C19 O7 Mn2 158.58(17) . . ?
C20 O8 Mn2 124.04(17) . . ?
C18 O9 Mn1 161.58(14) . 2_656 ?
C18 O9 Mn1 86.32(13) . 4_565 ?
Mn1 O9 Mn1 103.02(6) 2_656 4_565 ?
C19 O10 Mn2 134.05(16) . 3_557 ?
C1 N1 C2 121.4(3) . . ?
C1 N1 C3 120.6(3) . . ?
C2 N1 C3 117.9(3) . . ?
C20 N2 C21 119.9(3) . . ?
C20 N2 C22 122.0(3) . . ?
C21 N2 C22 118.1(3) . . ?
O1 C1 N1 124.2(3) . . ?
O6 C4 O3 123.9(2) . . ?
O6 C4 C5 119.1(2) . . ?
O3 C4 C5 117.0(2) . . ?
C10 C5 C6 119.14(19) . . ?
C10 C5 C4 120.9(2) . . ?
C6 C5 C4 119.9(2) . . ?
C5 C6 C7 120.9(2) . . ?
C6 C7 C8 120.3(2) . . ?
C9 C8 C7 118.58(18) . . ?
C9 C8 C19 121.12(18) . 4 ?
C7 C8 C19 120.31(18) . 4 ?
C8 C9 C10 121.2(2) . . ?
C5 C10 C9 119.8(2) . . ?
O5 C11 O2 125.9(2) . . ?
O5 C11 C12 117.9(2) . . ?
O2 C11 C12 116.18(19) . . ?
C17 C12 C13 119.62(19) . . ?
C17 C12 C11 120.44(19) . . ?
C13 C12 C11 119.92(19) . . ?
C14 C13 C12 120.17(19) . . ?
C13 C14 C15 119.99(19) . . ?
C16 C15 C14 120.02(18) . . ?
C16 C15 C18 120.45(18) . . ?
C14 C15 C18 119.53(18) . . ?
C15 C16 C17 119.4(2) . . ?
C12 C17 C16 120.7(2) . . ?
O9 C18 O4 120.29(18) . 4_565 ?
O9 C18 C15 119.36(19) . . ?
O4 C18 C15 120.35(18) 4_565 . ?
O7 C19 O10 125.4(2) . . ?
O7 C19 C8 117.69(19) . 4_556 ?
O10 C19 C8 116.94(19) . 4_556 ?
O8 C20 N2 125.0(3) . . ?

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.119

_shelxl_version_number           2014-3

