# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 182/1142

data_CJM07 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C75.5 H76 Cl4 Mn5 N30 O26.5' 
_chemical_formula_weight          2248.17 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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                    13.3249(7) 
_cell_length_b                    18.8617(9) 
_cell_length_c                    20.9513(10) 
_cell_angle_alpha                 85.3696(9) 
_cell_angle_beta                  74.1679(10) 
_cell_angle_gamma                 74.3330(9) 
_cell_volume                      4877.6(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        Plates 
_exptl_crystal_colour             Orange 
_exptl_crystal_size_max           0.4 
_exptl_crystal_size_mid           0.2 
_exptl_crystal_size_min           0.1 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.531 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2294 
_exptl_absorpt_coefficient_mu     0.828 
_exptl_absorpt_correction_type    'None' 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       193(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        'CCD Area detector' 
_diffrn_measurement_method        SMART 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             12481 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0658 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          1.01 
_diffrn_reflns_theta_max          23.00 
_reflns_number_total              12481 
_reflns_number_observed           8580 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        SMART 
_computing_cell_refinement        SAINT 
_computing_data_reduction         SAINT 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL PC' 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 950 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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            fullcycle 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+8.7700P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          11531 
_refine_ls_number_parameters      1260 
_refine_ls_number_restraints      12 
_refine_ls_R_factor_all           0.0987 
_refine_ls_R_factor_obs           0.0637 
_refine_ls_wR_factor_all          0.2247 
_refine_ls_wR_factor_obs          0.1473 
_refine_ls_goodness_of_fit_all    1.021 
_refine_ls_goodness_of_fit_obs    1.085 
_refine_ls_restrained_S_all       1.469 
_refine_ls_restrained_S_obs       1.089 
_refine_ls_shift/esd_max          1.613 
_refine_ls_shift/esd_mean         0.309 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Mn1 Mn 1.24212(7) 0.29789(5) -0.12849(4) 0.0283(2) Uani 1 d . . 
O11 O 1.2029(3) 0.2489(2) -0.2079(2) 0.0289(9) Uani 1 d . . 
N11 N 1.2529(4) 0.2720(3) -0.0188(3) 0.0360(13) Uani 1 d . . 
N12 N 1.0758(5) 0.1515(3) 0.0044(3) 0.0469(15) Uani 1 d . . 
H12B H 1.0462(5) 0.1325(3) -0.0193(3) 0.056 Uiso 1 calc R . 
H12C H 1.0681(5) 0.1398(3) 0.0456(3) 0.056 Uiso 1 calc R . 
N13 N 1.1500(4) 0.2205(3) -0.0845(2) 0.0302(12) Uani 1 d . . 
N14 N 1.1000(4) 0.1920(3) -0.1228(3) 0.0319(12) Uani 1 d . . 
N15 N 1.1102(4) 0.2102(3) -0.2945(3) 0.0338(12) Uani 1 d . . 
C11 C 1.3044(6) 0.3032(4) 0.0132(4) 0.045(2) Uani 1 d . . 
H11A H 1.3532(6) 0.3288(4) -0.0112(4) 0.054 Uiso 1 calc R . 
C12 C 1.2871(7) 0.2985(5) 0.0814(4) 0.056(2) Uani 1 d . . 
H12A H 1.3242(7) 0.3203(5) 0.1025(4) 0.067 Uiso 1 calc R . 
C13 C 1.2147(6) 0.2614(4) 0.1175(4) 0.050(2) Uani 1 d . . 
H13A H 1.2000(6) 0.2593(4) 0.1635(4) 0.059 Uiso 1 calc R . 
C14 C 1.1643(6) 0.2275(4) 0.0853(3) 0.045(2) Uani 1 d . . 
H14A H 1.1167(6) 0.2008(4) 0.1091(3) 0.054 Uiso 1 calc R . 
C15 C 1.1847(5) 0.2334(4) 0.0170(3) 0.035(2) Uani 1 d . . 
C16 C 1.1337(5) 0.1993(3) -0.0231(3) 0.0343(15) Uani 1 d . . 
C17 C 1.1319(4) 0.2104(3) -0.1842(3) 0.0252(13) Uani 1 d . . 
C18 C 1.0838(4) 0.1862(3) -0.2317(3) 0.0254(13) Uani 1 d . . 
C19 C 1.0173(5) 0.1380(3) -0.2126(3) 0.0348(15) Uani 1 d . . 
H19A H 0.9999(5) 0.1217(3) -0.1689(3) 0.042 Uiso 1 calc R . 
C110 C 0.9782(5) 0.1155(4) -0.2590(4) 0.041(2) Uani 1 d . . 
H11B H 0.9338(5) 0.0835(4) -0.2471(4) 0.050 Uiso 1 calc R . 
C111 C 1.0046(5) 0.1401(4) -0.3235(4) 0.041(2) Uani 1 d . . 
H11C H 0.9786(5) 0.1251(4) -0.3557(4) 0.049 Uiso 1 calc R . 
C112 C 1.0708(5) 0.1879(4) -0.3395(4) 0.040(2) Uani 1 d . . 
H11D H 1.0885(5) 0.2050(4) -0.3830(4) 0.048 Uiso 1 calc R . 
Mn2 Mn 1.54229(7) 0.17945(5) -0.19580(4) 0.0276(2) Uani 1 d . . 
O21 O 1.4193(3) 0.2810(2) -0.1669(2) 0.0302(9) Uani 1 d . . 
N21 N 1.0809(4) 0.3940(3) -0.1036(3) 0.0393(13) Uani 1 d . . 
N22 N 1.2332(5) 0.5293(3) -0.1143(3) 0.051(2) Uani 1 d . . 
H22B H 1.2998(5) 0.5301(3) -0.1232(3) 0.062 Uiso 1 calc R . 
H22C H 1.1829(5) 0.5694(3) -0.1044(3) 0.062 Uiso 1 calc R . 
N23 N 1.2789(4) 0.4027(3) -0.1306(3) 0.0317(12) Uani 1 d . . 
N24 N 1.3862(4) 0.4039(3) -0.1412(2) 0.0291(11) Uani 1 d . . 
N25 N 1.6301(4) 0.2608(3) -0.1798(3) 0.0328(12) Uani 1 d . . 
C21 C 0.9796(5) 0.3860(4) -0.0887(4) 0.047(2) Uani 1 d . . 
H21A H 0.9696(5) 0.3393(4) -0.0903(4) 0.057 Uiso 1 calc R . 
C22 C 0.8912(6) 0.4444(5) -0.0715(4) 0.056(2) Uani 1 d . . 
H22A H 0.8222(6) 0.4371(5) -0.0610(4) 0.067 Uiso 1 calc R . 
C23 C 0.9041(6) 0.5131(5) -0.0697(4) 0.057(2) Uani 1 d . . 
H23A H 0.8442(6) 0.5531(5) -0.0585(4) 0.069 Uiso 1 calc R . 
C24 C 1.0060(6) 0.5230(4) -0.0846(4) 0.048(2) Uani 1 d . . 
H24A H 1.0163(6) 0.5697(4) -0.0838(4) 0.057 Uiso 1 calc R . 
C25 C 1.0929(5) 0.4626(4) -0.1008(3) 0.0347(15) Uani 1 d . . 
C26 C 1.2077(5) 0.4656(3) -0.1161(3) 0.0345(15) Uani 1 d . . 
C27 C 1.4504(5) 0.3390(3) -0.1586(3) 0.0257(13) Uani 1 d . . 
C28 C 1.5671(5) 0.3302(3) -0.1682(3) 0.0258(13) Uani 1 d . . 
C29 C 1.6112(5) 0.3887(4) -0.1661(3) 0.0344(15) Uani 1 d . . 
H29A H 1.5669(5) 0.4362(4) -0.1577(3) 0.041 Uiso 1 calc R . 
C210 C 1.7210(6) 0.3755(4) -0.1765(4) 0.044(2) Uani 1 d . . 
H21B H 1.7520(6) 0.4140(4) -0.1759(4) 0.053 Uiso 1 calc R . 
C211 C 1.7849(5) 0.3041(4) -0.1877(4) 0.048(2) Uani 1 d . . 
H21C H 1.8593(5) 0.2937(4) -0.1944(4) 0.058 Uiso 1 calc R . 
C212 C 1.7362(5) 0.2491(4) -0.1888(3) 0.040(2) Uani 1 d . . 
H21D H 1.7793(5) 0.2012(4) -0.1962(3) 0.047 Uiso 1 calc R . 
Mn3 Mn 1.53191(7) 0.30053(5) -0.35567(4) 0.0288(2) Uani 1 d . . 
O31 O 1.5830(3) 0.1990(2) -0.3014(2) 0.0315(10) Uani 1 d . . 
N31 N 1.5303(5) 0.3427(3) -0.4637(3) 0.0388(13) Uani 1 d . . 
N32 N 1.7645(5) 0.1921(4) -0.5291(3) 0.059(2) Uani 1 d . . 
H32B H 1.7999(5) 0.1518(4) -0.5146(3) 0.071 Uiso 1 calc R . 
H32C H 1.7855(5) 0.2052(4) -0.5698(3) 0.071 Uiso 1 calc R . 
N33 N 1.6390(4) 0.2183(3) -0.4259(3) 0.0331(12) Uani 1 d . . 
N34 N 1.6989(4) 0.1545(3) -0.4019(3) 0.0369(13) Uani 1 d . . 
N35 N 1.6845(4) 0.0844(3) -0.2381(3) 0.0315(12) Uani 1 d . . 
C31 C 1.4676(7) 0.4035(5) -0.4818(4) 0.058(2) Uani 1 d . . 
H31A H 1.4102(7) 0.4303(5) -0.4495(4) 0.070 Uiso 1 calc R . 
C32 C 1.4829(9) 0.4290(5) -0.5460(5) 0.077(3) Uani 1 d . . 
H32A H 1.4380(9) 0.4729(5) -0.5564(5) 0.092 Uiso 1 calc R . 
C33 C 1.5636(9) 0.3898(6) -0.5938(5) 0.093(3) Uani 1 d . . 
H33A H 1.5746(9) 0.4062(6) -0.6376(5) 0.112 Uiso 1 calc R . 
C34 C 1.6293(8) 0.3259(5) -0.5778(4) 0.075(3) Uani 1 d . . 
H34A H 1.6853(8) 0.2983(5) -0.6104(4) 0.089 Uiso 1 calc R . 
C35 C 1.6112(6) 0.3026(4) -0.5119(3) 0.043(2) Uani 1 d . . 
C36 C 1.6758(5) 0.2346(4) -0.4881(3) 0.037(2) Uani 1 d . . 
C37 C 1.6632(5) 0.1507(3) -0.3385(3) 0.0285(14) Uani 1 d . . 
C38 C 1.7184(5) 0.0846(3) -0.3050(3) 0.0293(14) Uani 1 d . . 
C39 C 1.7990(5) 0.0274(4) -0.3390(3) 0.038(2) Uani 1 d . . 
H39A H 1.8227(5) 0.0292(4) -0.3850(3) 0.046 Uiso 1 calc R . 
C310 C 1.8441(5) -0.0324(4) -0.3042(4) 0.043(2) Uani 1 d . . 
H31B H 1.8981(5) -0.0715(4) -0.3265(4) 0.052 Uiso 1 calc R . 
C311 C 1.8086(5) -0.0338(4) -0.2360(4) 0.044(2) Uani 1 d . . 
H31C H 1.8367(5) -0.0739(4) -0.2116(4) 0.053 Uiso 1 calc R . 
C312 C 1.7299(5) 0.0263(3) -0.2048(4) 0.038(2) Uani 1 d . . 
H31D H 1.7075(5) 0.0264(3) -0.1587(4) 0.046 Uiso 1 calc R . 
Mn4 Mn 1.40007(7) 0.06991(5) -0.27862(4) 0.0293(2) Uani 1 d . . 
O41 O 1.4300(3) 0.1158(2) -0.1941(2) 0.0292(9) Uani 1 d . . 
N41 N 1.2721(4) 0.0187(3) -0.3028(3) 0.0376(13) Uani 1 d . . 
N42 N 1.1761(5) -0.0259(3) -0.1297(3) 0.0454(14) Uani 1 d . . 
H42B H 1.1878(5) -0.0194(3) -0.0925(3) 0.054 Uiso 1 calc R . 
H42C H 1.1286(5) -0.0486(3) -0.1308(3) 0.054 Uiso 1 calc R . 
N43 N 1.3041(4) 0.0340(3) -0.1886(2) 0.0311(12) Uani 1 d . . 
N44 N 1.3244(4) 0.0448(3) -0.1281(2) 0.0319(12) Uani 1 d . . 
N45 N 1.5064(4) 0.1328(3) -0.0918(2) 0.0304(12) Uani 1 d . . 
C41 C 1.1403(6) -0.0643(4) -0.3212(4) 0.050(2) Uani 1 d . . 
H41A H 1.0979(6) -0.0936(4) -0.3276(4) 0.060 Uiso 1 calc R . 
C42 C 1.1948(7) -0.0291(5) -0.3744(4) 0.064(2) Uani 1 d . . 
H42A H 1.1873(7) -0.0322(5) -0.4169(4) 0.076 Uiso 1 calc R . 
C43 C 1.2606(6) 0.0107(4) -0.3624(4) 0.051(2) Uani 1 d . . 
H43A H 1.2991(6) 0.0333(4) -0.3983(4) 0.061 Uiso 1 calc R . 
C44 C 1.1494(5) -0.0556(4) -0.2588(4) 0.042(2) Uani 1 d . . 
H44A H 1.1114(5) -0.0775(4) -0.2222(4) 0.050 Uiso 1 calc R . 
C45 C 1.2162(5) -0.0135(3) -0.2511(3) 0.0327(15) Uani 1 d . . 
C46 C 1.2308(5) -0.0010(3) -0.1852(3) 0.0313(15) Uani 1 d . . 
C47 C 1.3907(5) 0.0860(3) -0.1373(3) 0.0268(14) Uani 1 d . . 
C48 C 1.4257(5) 0.0985(3) -0.0794(3) 0.0263(13) Uani 1 d . . 
C49 C 1.3809(5) 0.0767(4) -0.0149(3) 0.037(2) Uani 1 d . . 
H49A H 1.3252(5) 0.0536(4) -0.0067(3) 0.044 Uiso 1 calc R . 
C410 C 1.4193(6) 0.0894(4) 0.0360(3) 0.039(2) Uani 1 d . . 
H41B H 1.3890(6) 0.0761(4) 0.0792(3) 0.047 Uiso 1 calc R . 
C411 C 1.5033(6) 0.1221(4) 0.0225(3) 0.044(2) Uani 1 d . . 
H41C H 1.5326(6) 0.1295(4) 0.0562(3) 0.052 Uiso 1 calc R . 
C412 C 1.5435(6) 0.1439(4) -0.0419(3) 0.041(2) Uani 1 d . . 
H41D H 1.5990(6) 0.1673(4) -0.0505(3) 0.049 Uiso 1 calc R . 
Mn5 Mn 1.24162(7) 0.26931(5) -0.31372(4) 0.0293(2) Uani 1 d . . 
O51 O 1.3560(3) 0.3326(2) -0.3178(2) 0.0309(9) Uani 1 d . . 
N51 N 1.6877(4) 0.3407(3) -0.3542(3) 0.0347(12) Uani 1 d . . 
N52 N 1.5176(5) 0.5121(3) -0.2799(3) 0.0425(14) Uani 1 d . . 
H52B H 1.4499(5) 0.5327(3) -0.2650(3) 0.051 Uiso 1 calc R . 
H52C H 1.5647(5) 0.5335(3) -0.2755(3) 0.051 Uiso 1 calc R . 
N53 N 1.4842(4) 0.4108(3) -0.3184(2) 0.0292(11) Uani 1 d . . 
N54 N 1.3734(4) 0.4473(3) -0.2978(2) 0.0302(12) Uani 1 d . . 
N55 N 1.1417(4) 0.3855(3) -0.2940(3) 0.0339(12) Uani 1 d . . 
C51 C 1.7913(5) 0.3058(4) -0.3810(4) 0.046(2) Uani 1 d . . 
H51A H 1.8084(5) 0.2561(4) -0.3910(4) 0.055 Uiso 1 calc R . 
C52 C 1.8735(5) 0.3409(5) -0.3943(4) 0.050(2) Uani 1 d . . 
H52A H 1.9442(5) 0.3154(5) -0.4140(4) 0.060 Uiso 1 calc R . 
C53 C 1.8506(6) 0.4125(5) -0.3785(4) 0.048(2) Uani 1 d . . 
H53A H 1.9054(6) 0.4365(5) -0.3871(4) 0.058 Uiso 1 calc R . 
C54 C 1.7439(6) 0.4503(4) -0.3490(3) 0.042(2) Uani 1 d . . 
H54A H 1.7260(6) 0.4995(4) -0.3373(3) 0.050 Uiso 1 calc R . 
C55 C 1.6656(5) 0.4115(3) -0.3380(3) 0.0305(14) Uani 1 d . . 
C56 C 1.5494(5) 0.4472(3) -0.3096(3) 0.0293(14) Uani 1 d . . 
C57 C 1.3165(5) 0.4020(3) -0.3016(3) 0.0263(13) Uani 1 d . . 
C58 C 1.1974(5) 0.4333(3) -0.2867(3) 0.0277(14) Uani 1 d . . 
C59 C 1.1455(5) 0.5052(3) -0.2668(3) 0.037(2) Uani 1 d . . 
H59A H 1.1850(5) 0.5374(3) -0.2620(3) 0.045 Uiso 1 calc R . 
C510 C 1.0350(6) 0.5283(4) -0.2542(4) 0.046(2) Uani 1 d . . 
H51B H 0.9992(6) 0.5767(4) -0.2416(4) 0.055 Uiso 1 calc R . 
C511 C 0.9775(5) 0.4800(4) -0.2603(4) 0.045(2) Uani 1 d . . 
H51C H 0.9026(5) 0.4948(4) -0.2515(4) 0.054 Uiso 1 calc R . 
C512 C 1.0331(5) 0.4097(4) -0.2796(3) 0.042(2) Uani 1 d . . 
H51D H 0.9940(5) 0.3768(4) -0.2830(3) 0.050 Uiso 1 calc R . 
O61 O 1.3629(3) 0.1682(2) -0.3408(2) 0.0311(9) Uani 1 d . . 
N61 N 1.5365(4) -0.0405(3) -0.2790(3) 0.0390(13) Uani 1 d . . 
N62 N 1.6525(5) -0.0192(4) -0.4544(3) 0.060(2) Uani 1 d . . 
H62B H 1.6415(5) 0.0123(4) -0.4854(3) 0.073 Uiso 1 calc R . 
H62C H 1.7056(5) -0.0579(4) -0.4627(3) 0.073 Uiso 1 calc R . 
N63 N 1.5057(4) 0.0490(3) -0.3768(3) 0.0352(13) Uani 1 d . . 
N64 N 1.4849(4) 0.0979(3) -0.4284(3) 0.0387(13) Uani 1 d . . 
N65 N 1.2821(5) 0.2665(3) -0.4254(3) 0.0404(14) Uani 1 d . . 
C61 C 1.5441(6) -0.0862(4) -0.2273(4) 0.049(2) Uani 1 d . . 
H61A H 1.4967(6) -0.0719(4) -0.1861(4) 0.059 Uiso 1 calc R . 
C62 C 1.6192(7) -0.1537(4) -0.2325(5) 0.058(2) Uani 1 d . . 
H62A H 1.6234(7) -0.1839(4) -0.1955(5) 0.069 Uiso 1 calc R . 
C63 C 1.6875(7) -0.1751(4) -0.2935(5) 0.062(2) Uani 1 d . . 
H63A H 1.7382(7) -0.2206(4) -0.2986(5) 0.075 Uiso 1 calc R . 
C64 C 1.6804(6) -0.1285(4) -0.3478(4) 0.052(2) Uani 1 d . . 
H64A H 1.7266(6) -0.1420(4) -0.3895(4) 0.062 Uiso 1 calc R . 
C65 C 1.6033(5) -0.0615(3) -0.3387(3) 0.035(2) Uani 1 d . . 
C66 C 1.5868(5) -0.0077(4) -0.3928(3) 0.037(2) Uani 1 d . . 
C67 C 1.4094(5) 0.1560(4) -0.4043(3) 0.0330(15) Uani 1 d . . 
C68 C 1.3689(6) 0.2116(4) -0.4522(3) 0.037(2) Uani 1 d . . 
C69 C 1.4156(7) 0.2078(4) -0.5201(4) 0.055(2) Uani 1 d . . 
H69A H 1.4757(7) 0.1697(4) -0.5378(4) 0.066 Uiso 1 calc R . 
C610 C 1.3727(9) 0.2603(5) -0.5606(4) 0.067(3) Uani 1 d . . 
H61B H 1.4038(9) 0.2587(5) -0.6061(4) 0.081 Uiso 1 calc R . 
C611 C 1.2821(9) 0.3165(5) -0.5334(4) 0.069(2) Uani 1 d . . 
H61C H 1.2510(9) 0.3526(5) -0.5603(4) 0.082 Uiso 1 calc R . 
C612 C 1.2400(7) 0.3172(5) -0.4661(4) 0.056(2) Uani 1 d . . 
H61D H 1.1794(7) 0.3546(5) -0.4478(4) 0.068 Uiso 1 calc R . 
Cl1A Cl 0.6787(2) 0.62531(10) -0.23550(10) 0.0512(5) Uani 1 d . . 
O1A O 0.5946(5) 0.6754(4) -0.1905(4) 0.088(2) Uani 1 d . . 
O2A O 0.6850(5) 0.5520(3) -0.2121(3) 0.074(2) Uani 1 d . . 
O3A O 0.7775(5) 0.6418(3) -0.2398(4) 0.078(2) Uani 1 d . . 
O4A O 0.6544(5) 0.6315(3) -0.2989(3) 0.074(2) Uani 1 d . . 
Cl1B Cl 2.13014(13) 0.95761(10) -0.93302(8) 0.0425(4) Uani 1 d . . 
O1B O 2.0581(4) 0.9286(3) -0.9559(3) 0.068(2) Uani 1 d . . 
O2B O 2.0692(4) 1.0214(3) -0.8938(3) 0.0614(14) Uani 1 d . . 
O3B O 2.1841(4) 0.9041(3) -0.8936(3) 0.0621(14) Uani 1 d . . 
O4B O 2.2067(5) 0.9774(3) -0.9884(3) 0.066(2) Uani 1 d . . 
Cl1D Cl 1.0544(2) 0.75096(11) -0.25799(11) 0.0629(6) Uani 1 d D . 
O1D O 1.0291(11) 0.8088(5) -0.2178(6) 0.200(8) Uani 1 d D . 
O2D O 1.1289(6) 0.7615(4) -0.3177(3) 0.100(2) Uani 1 d D . 
O3D O 1.0895(8) 0.6873(4) -0.2259(6) 0.137(3) Uani 1 d D . 
O4D O 0.9576(8) 0.7424(9) -0.2680(5) 0.173(6) Uani 1 d D . 
Cl1C Cl -0.0468(2) 0.8510(2) 0.51570(12) 0.1021(11) Uani 1 d D . 
O1C O -0.1428(11) 0.8730(9) 0.4961(7) 0.097(6) Uiso 0.52(2) d PD . 
O2C O -0.0527(13) 0.8283(10) 0.5805(6) 0.098(6) Uiso 0.52(2) d PD . 
O3C O 0.0327(10) 0.8085(9) 0.4699(6) 0.083(5) Uiso 0.52(2) d PD . 
O4C O -0.0115(25) 0.9122(13) 0.5080(16) 0.192(13) Uiso 0.52(2) d PD . 
O1CA O -0.1176(14) 0.9177(9) 0.5121(9) 0.107(7) Uiso 0.48(2) d PD . 
O2CA O -0.0203(17) 0.8658(13) 0.5725(9) 0.124(7) Uiso 0.48(2) d PD . 
O3CA O 0.0466(9) 0.8539(8) 0.4637(6) 0.068(5) Uiso 0.48(2) d PD . 
O4CA O -0.1061(26) 0.7993(17) 0.5094(18) 0.194(13) Uiso 0.48(2) d PD . 
C1E O 1.1506 0.7440 0.0202 0.138 Uiso 0.50 d P . 
C1EA C 1.2479 0.7507 0.0022 0.143 Uiso 0.50 d P . 
O1E O 1.2431(25) 0.6725(17) -0.0180(16) 0.296(10) Uiso 1 d . . 
C1F C 1.9747(18) 0.4514(17) -0.5491(10) 0.166(7) Uani 1 d . . 
O1F O 1.9146(28) 0.5031(20) -0.5482(11) 0.446(30) Uani 1 d . . 
O1G O 1.3235(9) 0.6410(8) -0.2402(7) 0.150(4) Uani 1 d . . 
C1G C 1.3414(14) 0.6931(13) -0.2195(12) 0.157(7) Uani 1 d . . 
O1H O 1.5533(28) 0.5033(25) -0.0028(20) 0.197(13) Uiso 0.50 d P . 
C1H C 1.4755(57) 0.4580(46) 0.0274(37) 0.212(23) Uiso 0.50 d P . 
O1K O 1.0913(5) 0.6749(3) -0.0794(3) 0.076(2) Uani 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 0.0258(5) 0.0315(5) 0.0278(5) 0.0006(4) -0.0056(4) -0.0092(4) 
O11 0.027(2) 0.034(2) 0.028(2) 0.001(2) -0.005(2) -0.014(2) 
N11 0.034(3) 0.041(3) 0.032(3) 0.001(3) -0.010(2) -0.005(3) 
N12 0.053(4) 0.055(4) 0.034(3) 0.012(3) -0.004(3) -0.027(3) 
N13 0.033(3) 0.028(3) 0.029(3) 0.002(2) -0.007(2) -0.009(2) 
N14 0.037(3) 0.031(3) 0.029(3) 0.000(2) -0.007(2) -0.013(2) 
N15 0.033(3) 0.031(3) 0.039(3) 0.000(2) -0.012(2) -0.009(2) 
C11 0.041(4) 0.052(4) 0.045(4) 0.002(3) -0.016(3) -0.014(3) 
C12 0.056(5) 0.076(5) 0.035(4) -0.011(4) -0.021(4) -0.005(4) 
C13 0.044(4) 0.063(5) 0.031(4) -0.007(4) -0.010(3) 0.005(4) 
C14 0.038(4) 0.058(4) 0.032(4) 0.002(3) -0.008(3) -0.002(3) 
C15 0.026(3) 0.044(4) 0.025(4) 0.001(3) -0.003(3) 0.001(3) 
C16 0.031(3) 0.032(3) 0.032(4) 0.001(3) -0.003(3) -0.001(3) 
C17 0.018(3) 0.026(3) 0.030(4) 0.001(3) -0.004(3) -0.006(3) 
C18 0.020(3) 0.024(3) 0.027(3) 0.001(3) 0.000(2) -0.004(2) 
C19 0.027(3) 0.036(4) 0.045(4) -0.001(3) -0.007(3) -0.016(3) 
C110 0.030(4) 0.042(4) 0.055(5) -0.003(3) -0.009(3) -0.016(3) 
C111 0.040(4) 0.045(4) 0.049(5) -0.012(3) -0.018(3) -0.019(3) 
C112 0.043(4) 0.043(4) 0.039(4) -0.001(3) -0.014(3) -0.018(3) 
Mn2 0.0269(5) 0.0264(5) 0.0270(5) 0.0008(4) -0.0018(4) -0.0085(4) 
O21 0.025(2) 0.029(2) 0.037(2) -0.003(2) -0.006(2) -0.009(2) 
N21 0.029(3) 0.050(4) 0.038(3) 0.004(3) -0.008(2) -0.011(3) 
N22 0.041(3) 0.029(3) 0.076(4) -0.009(3) -0.004(3) -0.004(3) 
N23 0.021(3) 0.034(3) 0.037(3) -0.002(2) -0.005(2) -0.005(2) 
N24 0.026(3) 0.032(3) 0.032(3) -0.004(2) -0.009(2) -0.009(2) 
N25 0.023(3) 0.033(3) 0.039(3) 0.002(2) -0.004(2) -0.007(2) 
C21 0.032(4) 0.057(5) 0.049(4) -0.003(4) -0.003(3) -0.012(4) 
C22 0.027(4) 0.072(6) 0.063(5) -0.007(4) -0.005(3) -0.010(4) 
C23 0.030(4) 0.059(5) 0.074(6) -0.014(4) -0.014(4) 0.009(4) 
C24 0.036(4) 0.038(4) 0.059(5) -0.007(3) -0.005(3) 0.002(3) 
C25 0.032(4) 0.044(4) 0.025(3) -0.006(3) -0.007(3) -0.005(3) 
C26 0.034(4) 0.027(4) 0.035(4) -0.006(3) -0.001(3) -0.002(3) 
C27 0.026(3) 0.024(3) 0.025(3) 0.000(3) -0.002(3) -0.009(3) 
C28 0.025(3) 0.026(3) 0.026(3) 0.002(3) -0.006(3) -0.007(3) 
C29 0.031(4) 0.035(4) 0.039(4) -0.002(3) -0.010(3) -0.010(3) 
C210 0.046(4) 0.043(4) 0.052(4) 0.013(3) -0.020(3) -0.024(4) 
C211 0.026(4) 0.048(5) 0.069(5) 0.015(4) -0.016(3) -0.010(3) 
C212 0.030(4) 0.035(4) 0.052(4) 0.007(3) -0.011(3) -0.006(3) 
Mn3 0.0276(5) 0.0281(5) 0.0283(5) 0.0003(4) -0.0037(4) -0.0070(4) 
O31 0.031(2) 0.028(2) 0.028(2) 0.003(2) 0.000(2) -0.004(2) 
N31 0.047(3) 0.035(3) 0.030(3) 0.001(3) -0.007(3) -0.007(3) 
N32 0.061(4) 0.064(4) 0.030(3) -0.004(3) 0.011(3) -0.004(3) 
N33 0.033(3) 0.027(3) 0.033(3) 0.001(2) 0.001(2) -0.006(2) 
N34 0.033(3) 0.033(3) 0.038(4) -0.006(3) 0.001(3) -0.005(2) 
N35 0.024(3) 0.030(3) 0.039(3) 0.000(2) -0.005(2) -0.008(2) 
C31 0.067(5) 0.050(5) 0.047(5) 0.010(4) -0.011(4) -0.006(4) 
C32 0.105(8) 0.066(6) 0.049(6) 0.015(5) -0.024(5) -0.006(5) 
C33 0.103(8) 0.093(8) 0.049(6) 0.030(6) -0.001(6) 0.002(7) 
C34 0.089(7) 0.074(6) 0.034(5) 0.010(4) 0.001(4) 0.003(5) 
C35 0.051(4) 0.046(4) 0.030(4) 0.003(3) -0.002(3) -0.017(4) 
C36 0.045(4) 0.041(4) 0.026(4) -0.006(3) -0.002(3) -0.017(3) 
C37 0.025(3) 0.030(3) 0.026(4) -0.006(3) 0.002(3) -0.005(3) 
C38 0.023(3) 0.031(3) 0.033(4) -0.001(3) -0.002(3) -0.012(3) 
C39 0.031(4) 0.040(4) 0.039(4) -0.012(3) -0.002(3) -0.006(3) 
C310 0.031(4) 0.033(4) 0.063(5) -0.011(4) -0.015(3) 0.002(3) 
C311 0.035(4) 0.030(4) 0.068(5) 0.005(3) -0.023(4) -0.002(3) 
C312 0.035(4) 0.030(4) 0.047(4) 0.008(3) -0.012(3) -0.010(3) 
Mn4 0.0296(5) 0.0308(5) 0.0258(5) -0.0002(4) -0.0021(4) -0.0103(4) 
O41 0.030(2) 0.031(2) 0.025(2) 0.005(2) -0.001(2) -0.013(2) 
N41 0.044(3) 0.042(3) 0.030(3) -0.001(3) -0.007(3) -0.018(3) 
N42 0.043(3) 0.060(4) 0.040(3) 0.007(3) -0.004(3) -0.032(3) 
N43 0.032(3) 0.031(3) 0.030(3) -0.004(2) -0.003(2) -0.012(2) 
N44 0.033(3) 0.036(3) 0.024(3) 0.003(2) -0.002(2) -0.012(2) 
N45 0.029(3) 0.031(3) 0.028(3) -0.004(2) -0.004(2) -0.006(2) 
C41 0.047(4) 0.048(4) 0.062(5) -0.009(4) -0.018(4) -0.019(4) 
C42 0.078(6) 0.078(6) 0.050(5) -0.016(4) -0.016(4) -0.042(5) 
C43 0.064(5) 0.057(5) 0.038(4) -0.001(4) -0.011(4) -0.030(4) 
C44 0.041(4) 0.039(4) 0.046(4) 0.003(3) -0.013(3) -0.013(3) 
C45 0.031(3) 0.025(3) 0.042(4) 0.000(3) -0.006(3) -0.011(3) 
C46 0.025(3) 0.027(3) 0.038(4) 0.003(3) -0.003(3) -0.006(3) 
C47 0.023(3) 0.024(3) 0.029(4) 0.001(3) -0.001(3) -0.005(3) 
C48 0.024(3) 0.028(3) 0.024(3) 0.006(3) -0.002(3) -0.007(3) 
C49 0.026(3) 0.040(4) 0.037(4) 0.005(3) 0.000(3) -0.007(3) 
C410 0.045(4) 0.042(4) 0.026(4) 0.004(3) -0.006(3) -0.011(3) 
C411 0.049(4) 0.053(4) 0.032(4) -0.002(3) -0.020(3) -0.009(4) 
C412 0.043(4) 0.049(4) 0.037(4) -0.001(3) -0.012(3) -0.020(3) 
Mn5 0.0303(5) 0.0295(5) 0.0294(5) 0.0039(4) -0.0064(4) -0.0126(4) 
O51 0.026(2) 0.024(2) 0.040(2) -0.002(2) -0.005(2) -0.006(2) 
N51 0.031(3) 0.032(3) 0.039(3) 0.003(2) -0.009(2) -0.005(2) 
N52 0.037(3) 0.042(3) 0.052(4) -0.010(3) -0.013(3) -0.013(3) 
N53 0.024(3) 0.033(3) 0.031(3) 0.000(2) -0.005(2) -0.009(2) 
N54 0.027(3) 0.024(3) 0.036(3) 0.000(2) -0.005(2) -0.004(2) 
N55 0.033(3) 0.031(3) 0.035(3) 0.008(2) -0.007(2) -0.008(2) 
C51 0.034(4) 0.044(4) 0.053(5) -0.003(3) -0.010(3) -0.001(3) 
C52 0.022(4) 0.068(5) 0.055(5) 0.005(4) -0.002(3) -0.010(4) 
C53 0.033(4) 0.069(6) 0.047(4) 0.003(4) -0.009(3) -0.022(4) 
C54 0.047(4) 0.053(4) 0.033(4) 0.002(3) -0.013(3) -0.023(4) 
C55 0.032(4) 0.039(4) 0.025(3) 0.002(3) -0.010(3) -0.014(3) 
C56 0.034(4) 0.026(3) 0.031(3) 0.004(3) -0.010(3) -0.012(3) 
C57 0.029(3) 0.027(3) 0.020(3) 0.002(3) -0.004(2) -0.006(3) 
C58 0.031(3) 0.025(3) 0.027(3) 0.006(3) -0.008(3) -0.009(3) 
C59 0.036(4) 0.028(4) 0.046(4) 0.003(3) -0.014(3) -0.004(3) 
C510 0.036(4) 0.041(4) 0.052(4) -0.002(3) -0.011(3) 0.002(3) 
C511 0.026(4) 0.040(4) 0.061(5) 0.003(3) -0.007(3) 0.001(3) 
C512 0.031(4) 0.051(4) 0.049(4) 0.007(3) -0.018(3) -0.014(3) 
O61 0.038(2) 0.033(2) 0.021(2) 0.001(2) -0.006(2) -0.010(2) 
N61 0.037(3) 0.036(3) 0.043(4) -0.002(3) -0.010(3) -0.008(3) 
N62 0.055(4) 0.065(4) 0.041(4) -0.013(3) 0.005(3) 0.003(3) 
N63 0.041(3) 0.031(3) 0.029(3) -0.001(2) 0.002(2) -0.013(3) 
N64 0.044(3) 0.040(3) 0.027(3) -0.002(3) 0.002(2) -0.014(3) 
N65 0.055(4) 0.038(3) 0.034(3) 0.005(3) -0.017(3) -0.017(3) 
C61 0.047(4) 0.044(4) 0.050(5) 0.002(4) -0.010(4) -0.005(4) 
C62 0.059(5) 0.040(4) 0.070(6) 0.009(4) -0.024(5) -0.002(4) 
C63 0.050(5) 0.037(4) 0.089(7) -0.008(5) -0.012(5) 0.002(4) 
C64 0.050(5) 0.039(4) 0.062(5) -0.012(4) -0.008(4) -0.009(4) 
C65 0.023(3) 0.029(3) 0.050(4) -0.013(3) -0.001(3) -0.005(3) 
C66 0.035(4) 0.031(4) 0.043(4) -0.010(3) 0.003(3) -0.014(3) 
C67 0.032(4) 0.043(4) 0.024(4) 0.000(3) -0.003(3) -0.016(3) 
C68 0.046(4) 0.042(4) 0.030(4) 0.001(3) -0.006(3) -0.025(4) 
C69 0.079(6) 0.048(4) 0.035(4) 0.005(4) -0.006(4) -0.024(4) 
C610 0.112(8) 0.067(6) 0.033(4) 0.009(4) -0.019(5) -0.041(6) 
C611 0.102(7) 0.070(6) 0.047(5) 0.030(5) -0.039(5) -0.034(6) 
C612 0.069(5) 0.059(5) 0.049(5) 0.021(4) -0.028(4) -0.023(4) 
Cl1A 0.0538(11) 0.0390(10) 0.0713(13) -0.0088(9) -0.0301(10) -0.0131(8) 
O1A 0.067(4) 0.083(4) 0.114(5) -0.050(4) -0.046(4) 0.018(3) 
O2A 0.096(4) 0.052(3) 0.084(4) 0.008(3) -0.034(4) -0.028(3) 
O3A 0.061(4) 0.068(4) 0.121(5) -0.005(4) -0.039(4) -0.028(3) 
O4A 0.099(5) 0.074(4) 0.066(4) 0.001(3) -0.045(3) -0.028(3) 
Cl1B 0.0384(9) 0.0585(11) 0.0368(9) 0.0135(8) -0.0093(8) -0.0270(8) 
O1B 0.057(3) 0.087(4) 0.079(4) 0.005(3) -0.032(3) -0.034(3) 
O2B 0.064(3) 0.067(4) 0.050(3) -0.003(3) -0.010(3) -0.017(3) 
O3B 0.051(3) 0.077(4) 0.059(3) 0.026(3) -0.024(3) -0.016(3) 
O4B 0.067(4) 0.077(4) 0.052(3) 0.019(3) 0.006(3) -0.043(3) 
Cl1D 0.0530(12) 0.0470(12) 0.0737(14) 0.0082(10) 0.0028(10) -0.0107(9) 
O1D 0.238(12) 0.095(6) 0.188(10) -0.066(7) 0.149(10) -0.103(7) 
O2D 0.085(5) 0.117(5) 0.073(4) -0.004(4) 0.029(4) -0.034(4) 
O3D 0.136(7) 0.074(5) 0.175(9) 0.034(6) -0.024(6) -0.011(5) 
O4D 0.087(6) 0.320(17) 0.120(7) 0.078(9) -0.030(5) -0.083(8) 
Cl1C 0.068(2) 0.148(3) 0.0523(14) -0.022(2) -0.0005(12) 0.026(2) 
C1F 0.113(13) 0.242(23) 0.137(15) 0.006(15) -0.009(11) -0.062(15) 
O1F 0.443(38) 0.437(37) 0.167(16) 0.050(18) -0.013(18) 0.285(35) 
O1G 0.129(8) 0.130(8) 0.182(11) -0.020(8) -0.038(7) -0.016(7) 
C1G 0.119(12) 0.147(15) 0.218(20) -0.040(14) -0.063(12) -0.029(11) 
O1K 0.064(4) 0.048(3) 0.101(5) -0.011(3) -0.013(3) 0.003(3) 
 
_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 N13 2.149(5) . ? 
Mn1 N23 2.155(5) . ? 
Mn1 O11 2.209(4) . ? 
Mn1 O21 2.218(4) . ? 
Mn1 N11 2.347(6) . ? 
Mn1 N21 2.368(6) . ? 
O11 C17 1.313(7) . ? 
O11 Mn5 2.162(4) . ? 
N11 C11 1.341(9) . ? 
N11 C15 1.347(8) . ? 
N12 C16 1.337(9) . ? 
N13 C16 1.295(8) . ? 
N13 N14 1.388(7) . ? 
N14 C17 1.291(8) . ? 
N15 C112 1.340(9) . ? 
N15 C18 1.339(8) . ? 
N15 Mn5 2.252(5) . ? 
C11 C12 1.383(11) . ? 
C12 C13 1.369(12) . ? 
C13 C14 1.365(11) . ? 
C14 C15 1.383(10) . ? 
C15 C16 1.489(10) . ? 
C17 C18 1.480(9) . ? 
C18 C19 1.398(8) . ? 
C19 C110 1.365(10) . ? 
C110 C111 1.377(10) . ? 
C111 C112 1.386(9) . ? 
Mn2 O41 2.148(4) . ? 
Mn2 O31 2.155(4) . ? 
Mn2 O21 2.161(4) . ? 
Mn2 N25 2.258(5) . ? 
Mn2 N45 2.258(5) . ? 
Mn2 N35 2.257(5) . ? 
O21 C27 1.309(7) . ? 
N21 C21 1.347(9) . ? 
N21 C25 1.354(9) . ? 
N22 C26 1.338(9) . ? 
N23 C26 1.302(8) . ? 
N23 N24 1.392(7) . ? 
N24 C27 1.304(8) . ? 
N25 C212 1.333(8) . ? 
N25 C28 1.350(8) . ? 
C21 C22 1.364(11) . ? 
C22 C23 1.357(12) . ? 
C23 C24 1.368(11) . ? 
C24 C25 1.374(10) . ? 
C25 C26 1.492(10) . ? 
C27 C28 1.477(9) . ? 
C28 C29 1.392(9) . ? 
C29 C210 1.374(10) . ? 
C210 C211 1.384(11) . ? 
C211 C212 1.369(10) . ? 
Mn3 N53 2.148(5) . ? 
Mn3 N33 2.152(5) . ? 
Mn3 O51 2.188(4) . ? 
Mn3 O31 2.190(4) . ? 
Mn3 N31 2.342(6) . ? 
Mn3 N51 2.403(5) . ? 
O31 C37 1.308(7) . ? 
N31 C31 1.319(10) . ? 
N31 C35 1.358(9) . ? 
N32 C36 1.350(9) . ? 
N33 C36 1.306(8) . ? 
N33 N34 1.392(8) . ? 
N34 C37 1.286(8) . ? 
N35 C312 1.344(8) . ? 
N35 C38 1.352(8) . ? 
C31 C32 1.372(12) . ? 
C32 C33 1.345(14) . ? 
C33 C34 1.362(14) . ? 
C34 C35 1.391(11) . ? 
C35 C36 1.473(10) . ? 
C37 C38 1.495(9) . ? 
C38 C39 1.379(9) . ? 
C39 C310 1.382(10) . ? 
C310 C311 1.378(11) . ? 
C311 C312 1.382(10) . ? 
Mn4 N43 2.145(5) . ? 
Mn4 N63 2.149(5) . ? 
Mn4 O61 2.201(4) . ? 
Mn4 O41 2.205(4) . ? 
Mn4 N41 2.354(5) . ? 
Mn4 N61 2.365(6) . ? 
O41 C47 1.311(7) . ? 
N41 C43 1.324(9) . ? 
N41 C45 1.340(8) . ? 
N42 C46 1.318(8) . ? 
N43 C46 1.302(8) . ? 
N43 N44 1.406(7) . ? 
N44 C47 1.294(8) . ? 
N45 C412 1.324(9) . ? 
N45 C48 1.357(8) . ? 
C41 C44 1.372(11) . ? 
C41 C42 1.382(12) . ? 
C42 C43 1.379(11) . ? 
C44 C45 1.388(9) . ? 
C45 C46 1.491(10) . ? 
C47 C48 1.469(9) . ? 
C48 C49 1.397(9) . ? 
C49 C410 1.364(10) . ? 
C410 C411 1.372(10) . ? 
C411 C412 1.383(10) . ? 
Mn5 O61 2.140(4) . ? 
Mn5 O51 2.157(4) . ? 
Mn5 N55 2.239(5) . ? 
Mn5 N65 2.255(6) . ? 
O51 C57 1.307(7) . ? 
N51 C51 1.341(9) . ? 
N51 C55 1.338(8) . ? 
N52 C56 1.329(8) . ? 
N53 C56 1.302(8) . ? 
N53 N54 1.411(7) . ? 
N54 C57 1.305(8) . ? 
N55 C512 1.350(8) . ? 
N55 C58 1.354(8) . ? 
C51 C52 1.384(10) . ? 
C52 C53 1.348(11) . ? 
C53 C54 1.399(10) . ? 
C54 C55 1.389(9) . ? 
C55 C56 1.485(9) . ? 
C57 C58 1.489(9) . ? 
C58 C59 1.385(9) . ? 
C59 C510 1.374(10) . ? 
C510 C511 1.373(10) . ? 
C511 C512 1.364(10) . ? 
O61 C67 1.316(7) . ? 
N61 C61 1.338(9) . ? 
N61 C65 1.340(8) . ? 
N62 C66 1.343(9) . ? 
N63 C66 1.289(8) . ? 
N63 N64 1.401(8) . ? 
N64 C67 1.296(8) . ? 
N65 C612 1.340(10) . ? 
N65 C68 1.348(9) . ? 
C61 C62 1.382(11) . ? 
C62 C63 1.369(12) . ? 
C63 C64 1.388(12) . ? 
C64 C65 1.386(10) . ? 
C65 C66 1.480(10) . ? 
C67 C68 1.489(10) . ? 
C68 C69 1.388(10) . ? 
C69 C610 1.360(13) . ? 
C610 C611 1.392(14) . ? 
C611 C612 1.368(12) . ? 
Cl1A O3A 1.410(6) . ? 
Cl1A O2A 1.418(6) . ? 
Cl1A O1A 1.426(6) . ? 
Cl1A O4A 1.440(6) . ? 
Cl1B O3B 1.419(5) . ? 
Cl1B O4B 1.420(5) . ? 
Cl1B O1B 1.423(6) . ? 
Cl1B O2B 1.432(6) . ? 
Cl1D O1D 1.345(8) . ? 
Cl1D O3D 1.360(8) . ? 
Cl1D O2D 1.407(6) . ? 
Cl1D O4D 1.414(9) . ? 
Cl1C O4C 1.34(2) . ? 
Cl1C O3C 1.340(12) . ? 
Cl1C O1CA 1.365(14) . ? 
Cl1C O2C 1.378(13) . ? 
Cl1C O1C 1.396(13) . ? 
Cl1C O2CA 1.40(2) . ? 
Cl1C O3CA 1.424(12) . ? 
Cl1C O4CA 1.44(2) . ? 
O1C O1CA 1.09(2) . ? 
O1C O4CA 1.38(3) . ? 
O2C O2CA 0.91(2) . ? 
O3C O3CA 0.916(14) . ? 
O4C O1CA 1.37(3) . ? 
O4C O3CA 1.41(3) . ? 
O4C O2CA 1.54(4) . ? 
C1E C1EA 1.28 . ? 
C1E O1E 1.65(3) . ? 
C1EA O1E 1.59(3) . ? 
C1F O1F 1.08(3) . ? 
O1G C1G 1.21(2) . ? 
O1H C1H 0.92(7) 2_865 ? 
O1H O1H 1.43(7) 2_865 ? 
O1H C1H 1.50(8) . ? 
C1H O1H 0.92(7) 2_865 ? 
 
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 
N13 Mn1 N23 151.9(2) . . ? 
N13 Mn1 O11 71.3(2) . . ? 
N23 Mn1 O11 127.4(2) . . ? 
N13 Mn1 O21 130.0(2) . . ? 
N23 Mn1 O21 71.5(2) . . ? 
O11 Mn1 O21 101.75(15) . . ? 
N13 Mn1 N11 70.1(2) . . ? 
N23 Mn1 N11 93.5(2) . . ? 
O11 Mn1 N11 139.0(2) . . ? 
O21 Mn1 N11 92.8(2) . . ? 
N13 Mn1 N21 89.1(2) . . ? 
N23 Mn1 N21 69.7(2) . . ? 
O11 Mn1 N21 95.7(2) . . ? 
O21 Mn1 N21 140.5(2) . . ? 
N11 Mn1 N21 96.7(2) . . ? 
C17 O11 Mn5 116.8(4) . . ? 
C17 O11 Mn1 112.2(3) . . ? 
Mn5 O11 Mn1 130.1(2) . . ? 
C11 N11 C15 118.4(6) . . ? 
C11 N11 Mn1 125.4(5) . . ? 
C15 N11 Mn1 115.0(4) . . ? 
C16 N13 N14 115.9(5) . . ? 
C16 N13 Mn1 124.8(4) . . ? 
N14 N13 Mn1 119.3(4) . . ? 
C17 N14 N13 110.0(5) . . ? 
C112 N15 C18 119.0(5) . . ? 
C112 N15 Mn5 127.3(4) . . ? 
C18 N15 Mn5 112.8(4) . . ? 
N11 C11 C12 122.0(7) . . ? 
C13 C12 C11 119.0(8) . . ? 
C14 C13 C12 119.5(7) . . ? 
C13 C14 C15 119.3(7) . . ? 
N11 C15 C14 121.7(6) . . ? 
N11 C15 C16 114.4(5) . . ? 
C14 C15 C16 123.9(6) . . ? 
N13 C16 N12 124.8(6) . . ? 
N13 C16 C15 114.3(6) . . ? 
N12 C16 C15 120.9(6) . . ? 
N14 C17 O11 125.5(5) . . ? 
N14 C17 C18 117.0(5) . . ? 
O11 C17 C18 117.5(5) . . ? 
N15 C18 C19 121.4(6) . . ? 
N15 C18 C17 117.0(5) . . ? 
C19 C18 C17 121.5(5) . . ? 
C110 C19 C18 119.0(6) . . ? 
C19 C110 C111 119.9(6) . . ? 
C110 C111 C112 118.5(6) . . ? 
N15 C112 C111 122.2(6) . . ? 
O41 Mn2 O31 96.63(12) . . ? 
O41 Mn2 O21 94.77(11) . . ? 
O31 Mn2 O21 98.0(2) . . ? 
O41 Mn2 N25 167.30(13) . . ? 
O31 Mn2 N25 91.4(2) . . ? 
O21 Mn2 N25 74.3(2) . . ? 
O41 Mn2 N45 75.0(2) . . ? 
O31 Mn2 N45 167.25(12) . . ? 
O21 Mn2 N45 92.34(12) . . ? 
N25 Mn2 N45 98.54(14) . . ? 
O41 Mn2 N35 91.69(13) . . ? 
O31 Mn2 N35 74.8(2) . . ? 
O21 Mn2 N35 170.9(2) . . ? 
N25 Mn2 N35 99.9(2) . . ? 
N45 Mn2 N35 95.51(14) . . ? 
C27 O21 Mn2 117.9(3) . . ? 
C27 O21 Mn1 112.2(3) . . ? 
Mn2 O21 Mn1 128.7(2) . . ? 
C21 N21 C25 117.6(6) . . ? 
C21 N21 Mn1 126.2(5) . . ? 
C25 N21 Mn1 116.2(4) . . ? 
C26 N23 N24 115.8(5) . . ? 
C26 N23 Mn1 125.2(4) . . ? 
N24 N23 Mn1 118.7(3) . . ? 
C27 N24 N23 110.4(5) . . ? 
C212 N25 C28 118.4(5) . . ? 
C212 N25 Mn2 127.0(4) . . ? 
C28 N25 Mn2 114.0(4) . . ? 
N21 C21 C22 122.1(7) . . ? 
C23 C22 C21 119.8(7) . . ? 
C22 C23 C24 119.6(7) . . ? 
C23 C24 C25 118.7(7) . . ? 
N21 C25 C24 122.2(6) . . ? 
N21 C25 C26 113.8(6) . . ? 
C24 C25 C26 124.0(6) . . ? 
N23 C26 N22 123.8(6) . . ? 
N23 C26 C25 115.1(5) . . ? 
N22 C26 C25 121.1(6) . . ? 
N24 C27 O21 125.2(5) . . ? 
N24 C27 C28 117.1(5) . . ? 
O21 C27 C28 117.7(5) . . ? 
N25 C28 C29 121.3(5) . . ? 
N25 C28 C27 115.5(5) . . ? 
C29 C28 C27 123.2(5) . . ? 
C210 C29 C28 119.2(6) . . ? 
C29 C210 C211 119.1(6) . . ? 
C212 C211 C210 118.6(6) . . ? 
N25 C212 C211 123.3(6) . . ? 
N53 Mn3 N33 149.89(14) . . ? 
N53 Mn3 O51 71.6(2) . . ? 
N33 Mn3 O51 132.09(15) . . ? 
N53 Mn3 O31 126.54(13) . . ? 
N33 Mn3 O31 71.4(2) . . ? 
O51 Mn3 O31 104.22(11) . . ? 
N53 Mn3 N31 92.14(14) . . ? 
N33 Mn3 N31 70.3(2) . . ? 
O51 Mn3 N31 94.36(14) . . ? 
O31 Mn3 N31 140.6(2) . . ? 
N53 Mn3 N51 69.6(2) . . ? 
N33 Mn3 N51 87.25(14) . . ? 
O51 Mn3 N51 140.3(2) . . ? 
O31 Mn3 N51 92.43(12) . . ? 
N31 Mn3 N51 94.95(14) . . ? 
C37 O31 Mn2 117.9(4) . . ? 
C37 O31 Mn3 112.4(4) . . ? 
Mn2 O31 Mn3 128.4(2) . . ? 
C31 N31 C35 117.7(6) . . ? 
C31 N31 Mn3 127.6(5) . . ? 
C35 N31 Mn3 114.3(4) . . ? 
C36 N33 N34 116.2(5) . . ? 
C36 N33 Mn3 121.7(4) . . ? 
N34 N33 Mn3 118.4(4) . . ? 
C37 N34 N33 109.7(5) . . ? 
C312 N35 C38 118.4(5) . . ? 
C312 N35 Mn2 127.2(4) . . ? 
C38 N35 Mn2 114.1(4) . . ? 
N31 C31 C32 123.3(8) . . ? 
C33 C32 C31 119.2(9) . . ? 
C32 C33 C34 119.8(9) . . ? 
C33 C34 C35 118.9(8) . . ? 
N31 C35 C34 121.1(7) . . ? 
N31 C35 C36 114.6(6) . . ? 
C34 C35 C36 124.3(7) . . ? 
N33 C36 N32 123.5(7) . . ? 
N33 C36 C35 115.0(6) . . ? 
N32 C36 C35 121.5(6) . . ? 
N34 C37 O31 125.9(6) . . ? 
N34 C37 C38 116.4(5) . . ? 
O31 C37 C38 117.8(5) . . ? 
N35 C38 C39 121.5(6) . . ? 
N35 C38 C37 115.2(5) . . ? 
C39 C38 C37 123.3(6) . . ? 
C38 C39 C310 119.5(7) . . ? 
C311 C310 C39 119.4(6) . . ? 
C310 C311 C312 118.2(7) . . ? 
N35 C312 C311 123.0(7) . . ? 
N43 Mn4 N63 151.2(2) . . ? 
N43 Mn4 O61 130.7(2) . . ? 
N63 Mn4 O61 71.2(2) . . ? 
N43 Mn4 O41 71.6(2) . . ? 
N63 Mn4 O41 127.4(2) . . ? 
O61 Mn4 O41 102.21(15) . . ? 
N43 Mn4 N41 70.2(2) . . ? 
N63 Mn4 N41 92.6(2) . . ? 
O61 Mn4 N41 93.4(2) . . ? 
O41 Mn4 N41 139.9(2) . . ? 
N43 Mn4 N61 89.1(2) . . ? 
N63 Mn4 N61 70.0(2) . . ? 
O61 Mn4 N61 140.0(2) . . ? 
O41 Mn4 N61 93.4(2) . . ? 
N41 Mn4 N61 97.8(2) . . ? 
C47 O41 Mn2 117.3(4) . . ? 
C47 O41 Mn4 112.6(3) . . ? 
Mn2 O41 Mn4 128.3(2) . . ? 
C43 N41 C45 118.1(6) . . ? 
C43 N41 Mn4 126.5(5) . . ? 
C45 N41 Mn4 114.8(4) . . ? 
C46 N43 N44 116.3(5) . . ? 
C46 N43 Mn4 125.0(4) . . ? 
N44 N43 Mn4 118.6(3) . . ? 
C47 N44 N43 110.2(5) . . ? 
C412 N45 C48 118.8(5) . . ? 
C412 N45 Mn2 127.8(4) . . ? 
C48 N45 Mn2 112.7(4) . . ? 
C44 C41 C42 119.4(7) . . ? 
C41 C42 C43 117.8(7) . . ? 
N41 C43 C42 123.7(7) . . ? 
C41 C44 C45 119.0(7) . . ? 
N41 C45 C44 121.9(6) . . ? 
N41 C45 C46 115.4(5) . . ? 
C44 C45 C46 122.6(6) . . ? 
N43 C46 N42 124.4(6) . . ? 
N43 C46 C45 113.7(5) . . ? 
N42 C46 C45 121.8(6) . . ? 
N44 C47 O41 125.0(6) . . ? 
N44 C47 C48 116.8(5) . . ? 
O41 C47 C48 118.2(5) . . ? 
N45 C48 C49 120.5(6) . . ? 
N45 C48 C47 115.9(5) . . ? 
C49 C48 C47 123.6(5) . . ? 
C410 C49 C48 119.8(6) . . ? 
C49 C410 C411 119.1(6) . . ? 
C410 C411 C412 118.9(6) . . ? 
N45 C412 C411 122.8(6) . . ? 
O61 Mn5 O51 94.30(15) . . ? 
O61 Mn5 O11 96.51(11) . . ? 
O51 Mn5 O11 97.52(12) . . ? 
O61 Mn5 N55 168.6(2) . . ? 
O51 Mn5 N55 75.0(2) . . ? 
O11 Mn5 N55 88.73(14) . . ? 
O61 Mn5 N15 90.93(13) . . ? 
O51 Mn5 N15 171.57(14) . . ? 
O11 Mn5 N15 75.3(2) . . ? 
N55 Mn5 N15 100.17(14) . . ? 
O61 Mn5 N65 75.0(2) . . ? 
O51 Mn5 N65 91.2(2) . . ? 
O11 Mn5 N65 168.36(14) . . ? 
N55 Mn5 N65 101.1(2) . . ? 
N15 Mn5 N65 96.58(14) . . ? 
C57 O51 Mn5 117.0(4) . . ? 
C57 O51 Mn3 113.7(3) . . ? 
Mn5 O51 Mn3 129.0(2) . . ? 
C51 N51 C55 117.6(6) . . ? 
C51 N51 Mn3 126.5(5) . . ? 
C55 N51 Mn3 114.1(4) . . ? 
C56 N53 N54 115.1(5) . . ? 
C56 N53 Mn3 125.4(4) . . ? 
N54 N53 Mn3 119.4(3) . . ? 
C57 N54 N53 109.2(4) . . ? 
C512 N55 C58 117.6(5) . . ? 
C512 N55 Mn5 127.2(4) . . ? 
C58 N55 Mn5 114.4(4) . . ? 
N51 C51 C52 122.4(7) . . ? 
C53 C52 C51 119.6(7) . . ? 
C52 C53 C54 119.6(7) . . ? 
C55 C54 C53 117.4(7) . . ? 
N51 C55 C54 123.3(6) . . ? 
N51 C55 C56 114.9(5) . . ? 
C54 C55 C56 121.8(6) . . ? 
N53 C56 N52 124.4(6) . . ? 
N53 C56 C55 114.3(5) . . ? 
N52 C56 C55 121.3(5) . . ? 
N54 C57 O51 125.2(5) . . ? 
N54 C57 C58 116.4(5) . . ? 
O51 C57 C58 118.4(5) . . ? 
N55 C58 C59 121.5(6) . . ? 
N55 C58 C57 114.6(5) . . ? 
C59 C58 C57 123.9(6) . . ? 
C510 C59 C58 119.1(6) . . ? 
C511 C510 C59 120.0(6) . . ? 
C512 C511 C510 118.2(6) . . ? 
N55 C512 C511 123.6(6) . . ? 
C67 O61 Mn5 117.7(4) . . ? 
C67 O61 Mn4 112.9(4) . . ? 
Mn5 O61 Mn4 128.2(2) . . ? 
C61 N61 C65 118.7(6) . . ? 
C61 N61 Mn4 125.7(5) . . ? 
C65 N61 Mn4 115.1(4) . . ? 
C66 N63 N64 116.3(5) . . ? 
C66 N63 Mn4 124.4(5) . . ? 
N64 N63 Mn4 119.3(4) . . ? 
C67 N64 N63 109.6(5) . . ? 
C612 N65 C68 118.4(6) . . ? 
C612 N65 Mn5 127.7(5) . . ? 
C68 N65 Mn5 113.3(4) . . ? 
N61 C61 C62 122.8(7) . . ? 
C63 C62 C61 118.5(8) . . ? 
C62 C63 C64 119.4(7) . . ? 
C65 C64 C63 118.9(7) . . ? 
N61 C65 C64 121.6(7) . . ? 
N61 C65 C66 114.5(5) . . ? 
C64 C65 C66 123.9(6) . . ? 
N63 C66 N62 123.3(7) . . ? 
N63 C66 C65 115.7(6) . . ? 
N62 C66 C65 121.0(6) . . ? 
N64 C67 O61 125.0(6) . . ? 
N64 C67 C68 117.6(6) . . ? 
O61 C67 C68 117.3(6) . . ? 
N65 C68 C69 121.4(7) . . ? 
N65 C68 C67 115.6(6) . . ? 
C69 C68 C67 123.0(7) . . ? 
C610 C69 C68 119.4(8) . . ? 
C69 C610 C611 119.6(8) . . ? 
C612 C611 C610 118.2(8) . . ? 
N65 C612 C611 123.1(8) . . ? 
O3A Cl1A O2A 109.1(4) . . ? 
O3A Cl1A O1A 108.7(4) . . ? 
O2A Cl1A O1A 110.1(5) . . ? 
O3A Cl1A O4A 112.0(4) . . ? 
O2A Cl1A O4A 108.1(4) . . ? 
O1A Cl1A O4A 108.9(4) . . ? 
O3B Cl1B O4B 109.9(3) . . ? 
O3B Cl1B O1B 109.8(4) . . ? 
O4B Cl1B O1B 109.3(4) . . ? 
O3B Cl1B O2B 109.3(3) . . ? 
O4B Cl1B O2B 109.7(3) . . ? 
O1B Cl1B O2B 108.8(4) . . ? 
O1D Cl1D O3D 110.1(9) . . ? 
O1D Cl1D O2D 110.1(5) . . ? 
O3D Cl1D O2D 113.3(6) . . ? 
O1D Cl1D O4D 108.1(10) . . ? 
O3D Cl1D O4D 102.1(8) . . ? 
O2D Cl1D O4D 112.7(6) . . ? 
O4C Cl1C O3C 99.3(16) . . ? 
O4C Cl1C O1CA 60.7(15) . . ? 
O3C Cl1C O1CA 132.5(10) . . ? 
O4C Cl1C O2C 106.4(17) . . ? 
O3C Cl1C O2C 115.4(9) . . ? 
O1CA Cl1C O2C 111.6(10) . . ? 
O4C Cl1C O1C 103.6(16) . . ? 
O3C Cl1C O1C 111.6(9) . . ? 
O1CA Cl1C O1C 46.6(8) . . ? 
O2C Cl1C O1C 117.9(9) . . ? 
O4C Cl1C O2CA 68.6(18) . . ? 
O3C Cl1C O2CA 116.5(11) . . ? 
O1CA Cl1C O2CA 96.5(13) . . ? 
O2C Cl1C O2CA 38.1(9) . . ? 
O1C Cl1C O2CA 131.9(11) . . ? 
O4C Cl1C O3CA 61.1(15) . . ? 
O3C Cl1C O3CA 38.6(6) . . ? 
O1CA Cl1C O3CA 103.9(10) . . ? 
O2C Cl1C O3CA 128.4(9) . . ? 
O1C Cl1C O3CA 113.7(8) . . ? 
O2CA Cl1C O3CA 103.5(12) . . ? 
O4C Cl1C O4CA 160.4(21) . . ? 
O3C Cl1C O4CA 83.6(17) . . ? 
O1CA Cl1C O4CA 103.2(17) . . ? 
O2C Cl1C O4CA 89.4(18) . . ? 
O1C Cl1C O4CA 57.9(15) . . ? 
O2CA Cl1C O4CA 127.4(19) . . ? 
O3CA Cl1C O4CA 117.8(16) . . ? 
O1CA O1C O4CA 125.8(17) . . ? 
O1CA O1C Cl1C 65.2(10) . . ? 
O4CA O1C Cl1C 62.8(12) . . ? 
O2CA O2C Cl1C 72.1(14) . . ? 
O3CA O3C Cl1C 75.7(12) . . ? 
Cl1C O4C O1CA 60.5(12) . . ? 
Cl1C O4C O3CA 62.3(12) . . ? 
O1CA O4C O3CA 104.7(19) . . ? 
Cl1C O4C O2CA 57.4(12) . . ? 
O1CA O4C O2CA 89.9(18) . . ? 
O3CA O4C O2CA 97.2(17) . . ? 
O1C O1CA O4C 121.5(17) . . ? 
O1C O1CA Cl1C 68.1(11) . . ? 
O4C O1CA Cl1C 58.8(11) . . ? 
O2C O2CA Cl1C 69.8(14) . . ? 
O2C O2CA O4C 123.3(19) . . ? 
Cl1C O2CA O4C 54.0(11) . . ? 
O3C O3CA Cl1C 65.7(11) . . ? 
O3C O3CA O4C 121.8(16) . . ? 
Cl1C O3CA O4C 56.6(10) . . ? 
O1C O4CA Cl1C 59.3(11) . . ? 
C1EA C1E O1E 64.2(11) . . ? 
C1E C1EA O1E 69.1(11) . . ? 
C1EA O1E C1E 46.7(9) . . ? 
C1H O1H O1H 75.7(64) 2_865 2_865 ? 
C1H O1H C1H 112.2(70) 2_865 . ? 
O1H O1H C1H 36.5(28) 2_865 . ? 
O1H C1H O1H 67.8(70) 2_865 . ? 
 
_refine_diff_density_max    1.003 
_refine_diff_density_min   -0.468 
_refine_diff_density_rms    0.075