_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P21/n 
  
_cell_length_a                    15.762(4) 
_cell_length_b                    14.032(4) 
_cell_length_c                    17.582(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  113.187(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      3574.7(16) 
_cell_formula_units_Z             4 
  
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 

_refine_ls_number_reflns          4676 
_refine_ls_number_parameters      442 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0450 
_refine_ls_R_factor_gt            0.0372 
_refine_ls_wR_factor_ref          0.1025 
_refine_ls_wR_factor_gt           0.0979 
_refine_ls_goodness_of_fit_ref    1.033 
_refine_ls_restrained_S_all       1.033 
_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 0.49347(4) 0.80869(3) 0.09063(3) 0.01614(17) Uani 1 1 d . . . 
Mn2 Mn 0.5000 1.0000 0.0000 0.0152(2) Uani 1 2 d S . . 
Mn3 Mn 0.42915(4) 0.82525(4) 0.38137(3) 0.01916(17) Uani 1 1 d . . . 
Mn4 Mn 0.5000 1.0000 0.5000 0.0184(2) Uani 1 2 d S . . 
Cl1 Cl 0.54643(6) 0.45188(7) 0.26387(5) 0.0280(2) Uani 1 1 d . . . 
O1 O 0.55065(16) 0.75991(17) 0.22865(14) 0.0239(6) Uani 1 1 d . . . 
O2 O 0.3818(2) 0.69977(19) 0.08598(17) 0.0419(8) Uani 1 1 d . . . 
O3 O 0.58184(15) 0.92656(15) 0.09041(13) 0.0189(5) Uani 1 1 d . . . 
O4 O 0.42373(16) 0.90385(16) 0.14361(13) 0.0196(5) Uani 1 1 d . . . 
O5 O 0.43293(16) 1.04384(16) 0.08633(13) 0.0201(6) Uani 1 1 d . . . 
O6 O 0.41866(16) 0.89111(15) -0.02543(13) 0.0190(5) Uani 1 1 d . . . 
O7 O 0.53661(16) 0.87829(16) 0.34247(13) 0.0216(6) Uani 1 1 d . . . 
O8 O 0.36095(19) 0.8083(2) 0.24202(16) 0.0384(7) Uani 1 1 d . . . 
O9 O 0.4829(2) 0.67818(19) 0.36471(19) 0.0418(8) Uani 1 1 d . . . 
O10 O 0.58264(16) 1.00945(17) 0.42041(14) 0.0227(6) Uani 1 1 d . . . 
O11 O 0.39693(16) 0.97115(16) 0.40046(14) 0.0226(6) Uani 1 1 d . . . 
O12 O 0.52869(16) 0.86539(17) 0.50651(13) 0.0230(6) Uani 1 1 d . . . 
O13 O 0.4860(2) 0.5341(2) 0.23955(16) 0.0400(7) Uani 1 1 d . . . 
O14 O 0.6047(2) 0.4500(2) 0.21816(18) 0.0446(8) Uani 1 1 d . . . 
O15 O 0.4927(2) 0.3667(2) 0.24891(16) 0.0419(7) Uani 1 1 d . . . 
O16 O 0.60282(19) 0.4588(2) 0.35022(16) 0.0374(7) Uani 1 1 d . . . 
N1 N 0.4774(2) 0.70082(19) -0.01907(17) 0.0211(7) Uani 1 1 d . . . 
N2 N 0.6433(2) 0.74325(19) 0.12754(16) 0.0199(7) Uani 1 1 d . . . 
N3 N 0.3985(2) 0.7193(2) 0.47329(18) 0.0249(7) Uani 1 1 d . . . 
N4 N 0.2669(2) 0.8305(2) 0.33880(17) 0.0241(7) Uani 1 1 d . . . 
C1 C 0.3888(3) 0.6130(3) 0.0458(2) 0.0316(9) Uani 1 1 d . . . 
C2 C 0.3962(3) 0.6389(2) -0.0343(2) 0.0255(9) Uani 1 1 d . . . 
C3 C 0.3962(3) 0.8408(2) -0.1009(2) 0.0213(8) Uani 1 1 d . . . 
C4 C 0.4637(3) 0.7617(2) -0.0922(2) 0.0223(8) Uani 1 1 d . . . 
C5 C 0.6478(3) 0.6997(3) 0.0532(2) 0.0251(9) Uani 1 1 d . . . 
C6 C 0.5623(3) 0.6429(2) 0.0043(2) 0.0254(9) Uani 1 1 d . . . 
C7 C 0.6365(3) 0.7119(3) 0.2637(2) 0.0248(9) Uani 1 1 d . . . 
C8 C 0.6590(3) 0.6724(2) 0.1935(2) 0.0249(9) Uani 1 1 d . . . 
C9 C 0.6753(2) 0.9112(2) 0.1038(2) 0.0210(8) Uani 1 1 d . . . 
C10 C 0.7093(3) 0.8232(2) 0.1571(2) 0.0234(8) Uani 1 1 d . . . 
C11 C 0.4169(2) 0.9944(2) 0.1380(2) 0.0178(8) Uani 1 1 d . . . 
C12 C 0.3858(3) 1.0442(3) 0.1983(2) 0.0293(9) Uani 1 1 d . . . 
C13 C 0.2646(3) 0.7974(3) 0.2001(2) 0.0384(11) Uani 1 1 d . . . 
C14 C 0.2248(3) 0.7727(3) 0.2624(2) 0.0333(10) Uani 1 1 d . . . 
C15 C 0.3057(2) 0.9962(3) 0.3879(2) 0.0250(9) Uani 1 1 d . . . 
C16 C 0.2396(3) 0.9318(3) 0.3222(2) 0.0306(9) Uani 1 1 d . . . 
C17 C 0.5281(3) 0.8097(3) 0.5745(2) 0.0266(9) Uani 1 1 d . . . 
C18 C 0.4341(3) 0.7668(3) 0.5554(2) 0.0273(9) Uani 1 1 d . . . 
C19 C 0.4438(3) 0.6011(3) 0.3931(3) 0.0414(11) Uani 1 1 d . . . 
C20 C 0.4469(3) 0.6280(3) 0.4770(2) 0.0344(10) Uani 1 1 d . . . 
C21 C 0.2984(3) 0.7038(3) 0.4442(2) 0.0292(9) Uani 1 1 d . . . 
C22 C 0.2432(3) 0.7918(3) 0.4057(2) 0.0283(9) Uani 1 1 d . . . 
C23 C 0.5834(2) 0.9551(3) 0.3645(2) 0.0216(8) Uani 1 1 d . . . 
C24 C 0.6436(3) 0.9813(3) 0.3194(2) 0.0310(9) Uani 1 1 d . . . 
H1A H 0.3336 0.5730 0.0351 0.038 Uiso 1 1 calc R . . 
H1B H 0.4440 0.5767 0.0814 0.038 Uiso 1 1 calc R . . 
H2A H 0.4019 0.5801 -0.0631 0.031 Uiso 1 1 calc R . . 
H2B H 0.3394 0.6725 -0.0705 0.031 Uiso 1 1 calc R . . 
H3A H 0.3962 0.8855 -0.1444 0.026 Uiso 1 1 calc R . . 
H3B H 0.3334 0.8138 -0.1183 0.026 Uiso 1 1 calc R . . 
H4A H 0.4408 0.7220 -0.1428 0.027 Uiso 1 1 calc R . . 
H4B H 0.5237 0.7893 -0.0865 0.027 Uiso 1 1 calc R . . 
H5A H 0.7023 0.6573 0.0699 0.030 Uiso 1 1 calc R . . 
H5B H 0.6559 0.7505 0.0175 0.030 Uiso 1 1 calc R . . 
H6A H 0.5674 0.6181 -0.0465 0.030 Uiso 1 1 calc R . . 
H6B H 0.5581 0.5877 0.0376 0.030 Uiso 1 1 calc R . . 
H7A H 0.6328 0.6595 0.2999 0.030 Uiso 1 1 calc R . . 
H7B H 0.6854 0.7567 0.2974 0.030 Uiso 1 1 calc R . . 
H8A H 0.7243 0.6519 0.2154 0.030 Uiso 1 1 calc R . . 
H8B H 0.6201 0.6157 0.1700 0.030 Uiso 1 1 calc R . . 
H9A H 0.7129 0.9671 0.1319 0.025 Uiso 1 1 calc R . . 
H9B H 0.6811 0.9022 0.0502 0.025 Uiso 1 1 calc R . . 
H10A H 0.7694 0.8035 0.1567 0.028 Uiso 1 1 calc R . . 
H10B H 0.7189 0.8387 0.2148 0.028 Uiso 1 1 calc R . . 
H12A H 0.3833 1.1131 0.1883 0.044 Uiso 1 1 calc R . . 
H12B H 0.4295 1.0309 0.2550 0.044 Uiso 1 1 calc R . . 
H12C H 0.3244 1.0212 0.1910 0.044 Uiso 1 1 calc R . . 
H13A H 0.2510 0.7460 0.1583 0.046 Uiso 1 1 calc R . . 
H13B H 0.2369 0.8573 0.1713 0.046 Uiso 1 1 calc R . . 
H14A H 0.1573 0.7837 0.2378 0.040 Uiso 1 1 calc R . . 
H14B H 0.2354 0.7042 0.2767 0.040 Uiso 1 1 calc R . . 
H15A H 0.2939 1.0635 0.3700 0.030 Uiso 1 1 calc R . . 
H15B H 0.2966 0.9890 0.4402 0.030 Uiso 1 1 calc R . . 
H16A H 0.1766 0.9404 0.3206 0.037 Uiso 1 1 calc R . . 
H16B H 0.2386 0.9500 0.2674 0.037 Uiso 1 1 calc R . . 
H17A H 0.5454 0.8505 0.6243 0.032 Uiso 1 1 calc R . . 
H17B H 0.5744 0.7580 0.5866 0.032 Uiso 1 1 calc R . . 
H18A H 0.4382 0.7198 0.5987 0.033 Uiso 1 1 calc R . . 
H18B H 0.3906 0.8176 0.5559 0.033 Uiso 1 1 calc R . . 
H19A H 0.4796 0.5420 0.3970 0.050 Uiso 1 1 calc R . . 
H19B H 0.3793 0.5899 0.3541 0.050 Uiso 1 1 calc R . . 
H20A H 0.4175 0.5772 0.4973 0.041 Uiso 1 1 calc R . . 
H20B H 0.5120 0.6339 0.5165 0.041 Uiso 1 1 calc R . . 
H21A H 0.2835 0.6834 0.4914 0.035 Uiso 1 1 calc R . . 
H21B H 0.2802 0.6516 0.4029 0.035 Uiso 1 1 calc R . . 
H22A H 0.1766 0.7760 0.3833 0.034 Uiso 1 1 calc R . . 
H22B H 0.2548 0.8411 0.4489 0.034 Uiso 1 1 calc R . . 
H24A H 0.6756 1.0413 0.3416 0.046 Uiso 1 1 calc R . . 
H24B H 0.6053 0.9891 0.2603 0.046 Uiso 1 1 calc R . . 
H24C H 0.6890 0.9308 0.3267 0.046 Uiso 1 1 calc R . . 
H1 H 0.5411 0.8045 0.2683 0.036 Uiso 1 1 d R . . 
H2 H 0.4081 0.6842 0.1391 0.063 Uiso 1 1 d R . . 
H8 H 0.381(3) 0.841(3) 0.209(3) 0.058 Uiso 1 1 d . . . 
H9 H 0.493(4) 0.663(3) 0.318(3) 0.063 Uiso 1 1 d . . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Mn1 0.0187(3) 0.0143(3) 0.0180(3) 0.0001(2) 0.0101(2) 0.0011(2) 
Mn2 0.0161(4) 0.0127(4) 0.0191(4) 0.0008(3) 0.0094(3) 0.0001(3) 
Mn3 0.0189(3) 0.0220(3) 0.0210(3) -0.0026(2) 0.0125(2) -0.0032(2) 
Mn4 0.0153(4) 0.0222(4) 0.0182(4) -0.0042(3) 0.0073(3) -0.0014(3) 
Cl1 0.0284(5) 0.0325(5) 0.0262(5) 0.0000(4) 0.0139(4) -0.0051(4) 
O1 0.0238(14) 0.0302(14) 0.0219(13) 0.0012(11) 0.0135(11) 0.0081(11) 
O2 0.063(2) 0.0408(17) 0.0371(16) -0.0105(13) 0.0360(16) -0.0158(15) 
O3 0.0150(13) 0.0210(13) 0.0234(13) 0.0045(10) 0.0107(10) 0.0036(10) 
O4 0.0252(14) 0.0181(14) 0.0204(12) 0.0009(10) 0.0141(11) 0.0018(10) 
O5 0.0255(14) 0.0180(12) 0.0220(13) 0.0008(10) 0.0150(11) 0.0010(10) 
O6 0.0231(14) 0.0173(12) 0.0179(12) -0.0008(9) 0.0094(10) -0.0020(10) 
O7 0.0226(14) 0.0219(13) 0.0242(13) -0.0026(10) 0.0134(11) -0.0034(11) 
O8 0.0293(17) 0.065(2) 0.0234(15) -0.0050(13) 0.0127(13) -0.0203(14) 
O9 0.059(2) 0.0359(16) 0.0492(18) -0.0010(13) 0.0411(17) -0.0001(15) 
O10 0.0182(14) 0.0297(14) 0.0233(13) -0.0053(11) 0.0116(11) -0.0027(11) 
O11 0.0156(14) 0.0285(13) 0.0245(13) -0.0067(10) 0.0086(11) 0.0003(11) 
O12 0.0233(14) 0.0257(13) 0.0212(12) -0.0001(10) 0.0099(11) 0.0025(11) 
O13 0.0392(18) 0.0454(18) 0.0361(16) 0.0062(12) 0.0156(14) 0.0050(14) 
O14 0.063(2) 0.0397(17) 0.0500(18) -0.0083(14) 0.0429(16) -0.0101(15) 
O15 0.0369(18) 0.0408(18) 0.0503(18) -0.0012(13) 0.0196(14) -0.0134(14) 
O16 0.0285(16) 0.0511(18) 0.0311(15) -0.0059(13) 0.0101(12) 0.0005(13) 
N1 0.0264(18) 0.0155(15) 0.0259(16) -0.0009(12) 0.0152(14) -0.0015(13) 
N2 0.0222(17) 0.0186(15) 0.0225(16) 0.0035(12) 0.0127(13) 0.0031(13) 
N3 0.0279(19) 0.0230(16) 0.0292(17) 0.0005(13) 0.0171(15) 0.0023(14) 
N4 0.0244(18) 0.0276(17) 0.0210(16) -0.0043(13) 0.0098(14) -0.0086(14) 
C1 0.036(2) 0.027(2) 0.038(2) -0.0032(17) 0.0205(19) -0.0093(18) 
C2 0.028(2) 0.0190(19) 0.031(2) -0.0025(16) 0.0131(17) -0.0059(17) 
C3 0.027(2) 0.0203(18) 0.0162(18) -0.0002(14) 0.0076(16) -0.0075(16) 
C4 0.035(2) 0.0207(19) 0.0168(18) -0.0042(14) 0.0158(16) -0.0072(17) 
C5 0.028(2) 0.027(2) 0.029(2) 0.0035(16) 0.0208(18) 0.0060(17) 
C6 0.037(2) 0.0171(19) 0.030(2) 0.0003(15) 0.0221(18) 0.0065(17) 
C7 0.026(2) 0.0252(19) 0.026(2) 0.0067(16) 0.0129(17) 0.0090(17) 
C8 0.024(2) 0.0226(19) 0.032(2) 0.0077(16) 0.0152(17) 0.0096(16) 
C9 0.018(2) 0.0220(19) 0.0249(19) 0.0019(15) 0.0103(16) -0.0013(15) 
C10 0.017(2) 0.030(2) 0.024(2) 0.0002(16) 0.0093(16) 0.0035(16) 
C11 0.0110(19) 0.023(2) 0.0178(18) -0.0006(15) 0.0045(15) 0.0011(15) 
C12 0.041(3) 0.025(2) 0.028(2) 0.0026(16) 0.0202(19) 0.0060(18) 
C13 0.030(3) 0.061(3) 0.027(2) -0.0131(19) 0.0147(19) -0.021(2) 
C14 0.025(2) 0.048(2) 0.030(2) -0.0078(18) 0.0142(18) -0.018(2) 
C15 0.015(2) 0.027(2) 0.030(2) 0.0021(16) 0.0061(16) 0.0043(16) 
C16 0.019(2) 0.038(2) 0.030(2) 0.0006(17) 0.0044(17) -0.0017(18) 
C17 0.029(2) 0.030(2) 0.0193(19) 0.0066(15) 0.0081(17) 0.0063(17) 
C18 0.034(2) 0.028(2) 0.024(2) 0.0091(16) 0.0161(18) 0.0062(18) 
C19 0.051(3) 0.031(2) 0.055(3) 0.001(2) 0.035(2) 0.004(2) 
C20 0.043(3) 0.026(2) 0.046(2) 0.0051(18) 0.030(2) 0.0063(19) 
C21 0.032(2) 0.031(2) 0.034(2) -0.0027(17) 0.0232(19) -0.0089(18) 
C22 0.021(2) 0.039(2) 0.027(2) -0.0013(17) 0.0121(17) -0.0029(18) 
C23 0.017(2) 0.031(2) 0.0185(19) -0.0005(17) 0.0095(16) 0.0027(17) 
C24 0.030(2) 0.037(2) 0.032(2) -0.0092(17) 0.0192(19) -0.0085(19)