#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/5/5000313.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_5000313
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C48 H54 Br4 Mn4 N12 O6'
_chemical_formula_weight          1434.44
_chemical_melting_point           ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'standard-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Picker'
_diffrn_measurement_method        '\w scans'
_diffrn_standards_number          4
_diffrn_standards_interval_count  200
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             7252
_diffrn_reflns_av_R_equivalents   0.0371
_diffrn_reflns_av_sigmaI/netI     0.0554
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          3.15
_diffrn_reflns_theta_max          22.50
_reflns_number_total              3766
_reflns_number_observed           3030
_reflns_observed_criterion        >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
; calc
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l]
 where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_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          3766
_refine_ls_number_parameters      393
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0626
_refine_ls_R_factor_obs           0.0458
_refine_ls_wR_factor_all          0.1115
_refine_ls_wR_factor_obs          0.1053
_refine_ls_goodness_of_fit_all    1.435
_refine_ls_goodness_of_fit_obs    1.532
_refine_ls_restrained_S_all       1.435
_refine_ls_restrained_S_obs       1.532
_refine_ls_shift/esd_max          0.076
_refine_ls_shift/esd_mean         0.005
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
Br1 Br 0.70386(5) 1.14348(5) 0.21386(5) 0.0252(2) Uani 1 d . .
Br2 Br 0.84876(8) 0.78518(7) 0.30401(8) 0.0600(3) Uani 1 d . .
Mn3 Mn 0.60284(7) 1.05898(7) 0.02864(7) 0.0174(2) Uani 1 d . .
Mn4 Mn 0.66027(9) 0.82064(8) 0.14888(9) 0.0343(3) Uani 1 d . .
O5 O 0.5063(3) 1.0039(3) 0.1233(3) 0.0186(9) Uani 1 d . .
C6 C 0.4346(6) 1.0679(6) 0.2278(5) 0.0276(15) Uani 1 d . .
H6A H 0.3473(6) 1.1169(6) 0.2044(5) 0.033 Uiso 1 calc R .
H6B H 0.4726(6) 1.1186(6) 0.2666(5) 0.033 Uiso 1 calc R .
C7 C 0.4331(7) 0.9846(8) 0.3160(6) 0.042(2) Uani 1 d . .
C8 C 0.3458(8) 1.0268(9) 0.4114(6) 0.064(3) Uani 1 d . .
H8 H 0.2858(8) 1.1046(9) 0.4202(6) 0.076 Uiso 1 calc R .
C9 C 0.3521(14) 0.9489(14) 0.4917(8) 0.103(5) Uani 1 d . .
H9 H 0.2981(14) 0.9751(14) 0.5587(8) 0.123 Uiso 1 calc R .
C10 C 0.4329(16) 0.8380(14) 0.4758(9) 0.118(7) Uani 1 d . .
H10 H 0.4328(16) 0.7854(14) 0.5287(9) 0.141 Uiso 1 calc R .
C11 C 0.5198(10) 0.7989(9) 0.3780(7) 0.074(3) Uani 1 d . .
H11 H 0.5787(10) 0.7209(9) 0.3679(7) 0.088 Uiso 1 calc R .
N12 N 0.5180(6) 0.8745(6) 0.2986(5) 0.047(2) Uani 1 d . .
O13 O 0.7266(3) 0.9043(3) 0.0273(3) 0.0241(9) Uani 1 d . .
C14 C 0.8521(5) 0.8790(6) -0.0138(6) 0.034(2) Uani 1 d . .
H14A H 0.8855(5) 0.8047(6) -0.0637(6) 0.041 Uiso 1 calc R .
H14B H 0.9093(5) 0.8729(6) 0.0551(6) 0.041 Uiso 1 calc R .
C15 C 0.8452(6) 0.9754(6) -0.0859(5) 0.031(2) Uani 1 d . .
C16 C 0.9484(6) 0.9718(7) -0.1485(6) 0.042(2) Uani 1 d . .
H16 H 1.0264(6) 0.9060(7) -0.1502(6) 0.051 Uiso 1 calc R .
C17 C 0.9346(7) 1.0664(8) -0.2081(6) 0.054(2) Uani 1 d . .
H17 H 1.0035(7) 1.0661(8) -0.2493(6) 0.065 Uiso 1 calc R .
C18 C 0.8184(7) 1.1609(7) -0.2062(6) 0.043(2) Uani 1 d . .
H18 H 0.8074(7) 1.2253(7) -0.2470(6) 0.052 Uiso 1 calc R .
C19 C 0.7175(6) 1.1610(6) -0.1439(5) 0.031(2) Uani 1 d . .
H19 H 0.6383(6) 1.2255(6) -0.1432(5) 0.038 Uiso 1 calc R .
N20 N 0.7321(4) 1.0685(4) -0.0839(4) 0.0232(12) Uani 1 d . .
O21 O 0.5301(3) 0.7972(3) 0.0065(3) 0.0206(9) Uani 1 d . .
C22A C 0.5674(6) 0.6900(6) -0.0625(7) 0.044(2) Uani 0.50 d P 1
H22A H 0.6216(6) 0.6849(6) -0.1294(7) 0.052 Uiso 0.50 calc PR 1
H22B H 0.4933(6) 0.6776(6) -0.0943(7) 0.052 Uiso 0.50 calc PR 1
C23A C 0.6466(12) 0.5962(10) 0.0338(11) 0.028(3) Uani 0.50 d P 1
C24A C 0.6749(13) 0.4792(11) 0.0063(13) 0.041(4) Uani 0.50 d P 1
H24A H 0.6443(13) 0.4555(11) -0.0660(13) 0.050 Uiso 0.50 calc PR 1
C25A C 0.7467(16) 0.3971(12) 0.0819(16) 0.039(4) Uani 0.50 d P 1
H25A H 0.7644(16) 0.3182(12) 0.0639(16) 0.047 Uiso 0.50 calc PR 1
C26A C 0.7921(12) 0.4371(11) 0.1870(13) 0.037(4) Uani 0.50 d P 1
H26A H 0.8382(12) 0.3850(11) 0.2435(13) 0.045 Uiso 0.50 calc PR 1
C27A C 0.7697(12) 0.5507(12) 0.2072(13) 0.041(4) Uani 0.50 d P 1
H27A H 0.8073(12) 0.5736(12) 0.2752(13) 0.050 Uiso 0.50 calc PR 1
N28A N 0.6952(8) 0.6347(8) 0.1342(9) 0.025(2) Uani 0.50 d P 1
C22B C 0.5674(6) 0.6900(6) -0.0625(7) 0.044(2) Uani 0.50 d P -2
H22C H 0.5373(12) 0.7048(10) -0.1450(11) 0.052 Uiso 0.50 calc PR -2
H22D H 0.5241(12) 0.6470(10) -0.0313(11) 0.052 Uiso 0.50 calc PR -2
C23B C 0.7110(12) 0.6121(10) -0.0663(11) 0.026(3) Uani 0.50 d P -2
C24B C 0.7699(12) 0.5168(11) -0.1504(12) 0.035(3) Uani 0.50 d P -2
H24B H 0.7230(12) 0.5022(11) -0.2156(12) 0.042 Uiso 0.50 calc PR -2
C25B C 0.8963(12) 0.4444(11) -0.1378(13) 0.038(3) Uani 0.50 d P -2
H25B H 0.9356(12) 0.3775(11) -0.1909(13) 0.045 Uiso 0.50 calc PR -2
C26B C 0.9637(13) 0.4728(12) -0.0453(13) 0.041(4) Uani 0.50 d P -2
H26B H 1.0511(13) 0.4271(12) -0.0362(13) 0.050 Uiso 0.50 calc PR -2
C27B C 0.9010(12) 0.5700(10) 0.0350(12) 0.032(3) Uani 0.50 d P -2
H27B H 0.9473(12) 0.5878(10) 0.0989(12) 0.038 Uiso 0.50 calc PR -2
N28B N 0.7766(9) 0.6392(8) 0.0239(9) 0.027(2) Uani 0.50 d P -2
N29 N 0.9365(9) 0.1638(10) 0.4562(8) 0.114(3) Uani 1 d . .
C30 C 0.8568(16) 0.2797(17) 0.4974(13) 0.124(5) Uani 1 d . .
C31 C 0.7897(21) 0.3794(15) 0.5192(25) 0.264(14) Uani 1 d . .
N32 N 0.4277(22) 0.5880(21) 0.2650(23) 0.132(8) Uiso 0.50 d P 1
C33 C 0.4624(29) 0.5423(27) 0.3446(27) 0.130(10) Uiso 0.50 d P 1
C34 C 0.5477(23) 0.4591(22) 0.4370(21) 0.106(7) Uiso 0.50 d P 1
N35 N 0.5169(16) 0.5542(15) 0.1793(15) 0.080(4) Uiso 0.50 d P 2
C36 C 0.6171(17) 0.4888(16) 0.1639(15) 0.061(4) Uiso 0.50 d P 2
C37 C 0.7449(26) 0.4042(23) 0.1433(22) 0.066(8) Uiso 0.50 d P 2
N38A N 1.0907(15) 0.2798(15) 0.2970(16) 0.103(5) Uiso 0.42(2) d P 1
C39A C 1.1038(37) 0.3596(38) 0.3691(37) 0.118(12) Uiso 0.42(2) d P 1
C40A C 1.0695(20) 0.4625(20) 0.4570(20) 0.073(8) Uiso 0.42(2) d P 1
N38B N 1.0907(15) 0.2798(15) 0.2970(16) 0.103(5) Uiso 0.26(2) d P 2
C39B C 1.1597(39) 0.3054(37) 0.3448(36) 0.063(11) Uiso 0.26(2) d P 2
C40B C 1.2601(27) 0.3456(26) 0.4199(27) 0.051(10) Uiso 0.26(2) d P 2
N38C N 1.0912(33) 0.3319(38) 0.2609(34) 0.106(11) Uiso 0.318(13) d P 3
C39C C 1.1553(34) 0.4820(34) 0.2966(33) 0.104(13) Uiso 0.318(13) d P 3
C40C C 1.1270(22) 0.3887(22) 0.2884(23) 0.044(7) Uiso 0.318(13) d P 3
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
Br1 0.0229(3) 0.0368(4) 0.0209(4) 0.0032(3) -0.0032(2) -0.0176(3)
Br2 0.0656(5) 0.0714(6) 0.0672(6) 0.0439(5) -0.0499(4) -0.0490(5)
Mn3 0.0153(4) 0.0194(5) 0.0189(5) 0.0045(4) -0.0007(4) -0.0081(4)
Mn4 0.0391(6) 0.0272(6) 0.0445(7) 0.0204(5) -0.0269(5) -0.0206(5)
O5 0.019(2) 0.024(2) 0.016(2) 0.006(2) -0.002(2) -0.011(2)
C6 0.028(3) 0.042(4) 0.020(4) -0.004(3) 0.003(3) -0.023(3)
C7 0.065(5) 0.083(6) 0.014(4) 0.006(4) -0.008(3) -0.066(5)
C8 0.084(6) 0.134(8) 0.022(4) 0.001(5) -0.002(4) -0.094(6)
C9 0.173(13) 0.219(15) 0.021(5) 0.011(8) -0.005(6) -0.185(14)
C10 0.242(18) 0.209(15) 0.029(6) 0.050(8) -0.053(8) -0.215(16)
C11 0.134(8) 0.109(8) 0.036(5) 0.040(5) -0.039(5) -0.105(7)
N12 0.082(5) 0.070(5) 0.024(3) 0.020(3) -0.023(3) -0.066(4)
O13 0.015(2) 0.027(2) 0.030(2) 0.003(2) -0.002(2) -0.008(2)
C14 0.017(3) 0.034(4) 0.045(4) -0.006(3) -0.003(3) -0.007(3)
C15 0.020(3) 0.047(4) 0.027(4) -0.008(3) -0.001(3) -0.019(3)
C16 0.028(4) 0.069(6) 0.034(4) -0.011(4) 0.008(3) -0.027(4)
C17 0.043(5) 0.105(7) 0.036(5) -0.020(5) 0.019(4) -0.057(5)
C18 0.057(5) 0.077(6) 0.023(4) 0.004(4) 0.004(3) -0.054(5)
C19 0.044(4) 0.046(4) 0.017(4) 0.000(3) -0.004(3) -0.032(4)
N20 0.021(3) 0.038(3) 0.018(3) 0.003(2) 0.000(2) -0.020(3)
O21 0.020(2) 0.015(2) 0.026(2) 0.003(2) -0.005(2) -0.006(2)
C22A 0.035(4) 0.022(4) 0.063(5) -0.001(3) -0.016(4) -0.005(3)
C23A 0.035(7) 0.020(7) 0.028(8) 0.007(6) -0.008(6) -0.011(6)
C24A 0.049(9) 0.018(8) 0.054(10) -0.003(7) -0.006(7) -0.012(7)
C25A 0.062(11) 0.015(8) 0.040(12) 0.006(8) -0.019(9) -0.017(7)
C26A 0.034(8) 0.014(7) 0.057(10) 0.014(6) -0.031(7) -0.005(6)
C27A 0.033(7) 0.047(10) 0.043(9) 0.025(7) -0.020(7) -0.014(7)
N28A 0.020(5) 0.024(6) 0.028(6) 0.011(5) -0.009(5) -0.006(5)
C22B 0.035(4) 0.022(4) 0.063(5) -0.001(3) -0.016(4) -0.005(3)
C23B 0.036(7) 0.024(7) 0.023(7) -0.001(6) -0.005(6) -0.018(6)
C24B 0.037(8) 0.032(8) 0.029(8) -0.003(6) -0.003(6) -0.009(7)
C25B 0.035(8) 0.021(7) 0.049(9) -0.003(6) 0.005(7) -0.005(7)
C26B 0.029(8) 0.045(9) 0.049(10) 0.008(7) 0.009(7) -0.013(7)
C27B 0.032(8) 0.020(7) 0.039(8) 0.003(6) 0.002(6) -0.006(6)
N28B 0.028(6) 0.025(6) 0.031(6) 0.013(5) -0.009(5) -0.011(5)
N29 0.108(8) 0.132(10) 0.081(7) -0.014(6) -0.019(6) -0.037(7)
C30 0.134(12) 0.147(14) 0.131(12) 0.029(11) -0.002(10) -0.094(12)
C31 0.224(21) 0.075(11) 0.464(38) -0.104(18) 0.129(23) -0.049(14)
_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
Br1 Mn3 2.6538(10) . ?
Br2 Mn4 2.6112(11) . ?
Mn3 O13 1.869(4) . ?
Mn3 O21 1.880(4) 2_675 ?
Mn3 O5 1.927(3) . ?
Mn3 N20 2.030(4) . ?
Mn3 O5 2.320(4) 2_675 ?
Mn3 Mn4 3.2142(13) . ?
Mn4 O13 2.139(4) . ?
Mn4 N28A 2.196(9) . ?
Mn4 O21 2.203(4) . ?
Mn4 N12 2.230(7) . ?
Mn4 O5 2.281(4) . ?
Mn4 N28B 2.428(10) . ?
O5 C6 1.418(7) . ?
O5 Mn3 2.320(4) 2_675 ?
C6 C7 1.514(9) . ?
C7 N12 1.319(10) . ?
C7 C8 1.392(10) . ?
C8 C9 1.371(14) . ?
C9 C10 1.31(2) . ?
C10 C11 1.41(2) . ?
C11 N12 1.356(9) . ?
O13 C14 1.423(7) . ?
C14 C15 1.496(9) . ?
C15 N20 1.335(8) . ?
C15 C16 1.383(8) . ?
C16 C17 1.370(11) . ?
C17 C18 1.364(11) . ?
C18 C19 1.375(8) . ?
C19 N20 1.348(8) . ?
O21 C22B 1.387(7) . ?
O21 C22A 1.387(7) . ?
O21 Mn3 1.880(4) 2_675 ?
C22A C23A 1.622(13) . ?
C23A N28A 1.357(15) . ?
C23A C24A 1.37(2) . ?
C24A C25A 1.36(2) . ?
C25A C26A 1.39(2) . ?
C26A C27A 1.34(2) . ?
C27A N28A 1.36(2) . ?
C22B C23B 1.523(14) . ?
C23B N28B 1.325(15) . ?
C23B C24B 1.38(2) . ?
C24B C25B 1.36(2) . ?
C25B C26B 1.36(2) . ?
C26B C27B 1.38(2) . ?
C27B N28B 1.33(2) . ?
N29 C30 1.40(2) . ?
C30 C31 1.17(2) . ?
N32 C33 1.07(3) . ?
C33 C34 1.54(4) . ?
C34 C34 1.76(4) 2_666 ?
N35 C36 1.11(2) . ?
C36 C37 1.42(3) . ?
N38A C39A 1.27(4) . ?
C39A C40A 1.46(4) . ?
C40A C40A 1.74(4) 2_766 ?
N38B C39B 1.07(4) . ?
C39B C40B 1.61(5) . ?
N38C C40C 0.98(4) . ?
C39C C40C 1.34(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
O13 Mn3 O21 166.7(2) . 2_675 ?
O13 Mn3 O5 83.6(2) . . ?
O21 Mn3 O5 98.7(2) 2_675 . ?
O13 Mn3 N20 81.2(2) . . ?
O21 Mn3 N20 94.9(2) 2_675 . ?
O5 Mn3 N20 164.0(2) . . ?
O13 Mn3 O5 88.42(15) . 2_675 ?
O21 Mn3 O5 79.19(14) 2_675 2_675 ?
O5 Mn3 O5 79.16(15) . 2_675 ?
N20 Mn3 O5 95.40(15) . 2_675 ?
O13 Mn3 Br1 95.80(12) . . ?
O21 Mn3 Br1 96.95(11) 2_675 . ?
O5 Mn3 Br1 96.93(11) . . ?
N20 Mn3 Br1 89.58(13) . . ?
O5 Mn3 Br1 173.93(9) 2_675 . ?
O13 Mn3 Mn4 39.65(11) . . ?
O21 Mn3 Mn4 142.83(11) 2_675 . ?
O5 Mn3 Mn4 44.46(11) . . ?
N20 Mn3 Mn4 120.82(15) . . ?
O5 Mn3 Mn4 86.99(9) 2_675 . ?
Br1 Mn3 Mn4 93.46(3) . . ?
O13 Mn4 N28A 126.6(3) . . ?
O13 Mn4 O21 89.78(14) . . ?
N28A Mn4 O21 73.2(3) . . ?
O13 Mn4 N12 137.5(2) . . ?
N28A Mn4 N12 95.0(3) . . ?
O21 Mn4 N12 95.2(2) . . ?
O13 Mn4 O5 69.78(13) . . ?
N28A Mn4 O5 142.9(2) . . ?
O21 Mn4 O5 73.98(13) . . ?
N12 Mn4 O5 71.3(2) . . ?
O13 Mn4 N28B 86.7(2) . . ?
O21 Mn4 N28B 71.2(2) . . ?
N12 Mn4 N28B 134.7(3) . . ?
O5 Mn4 N28B 137.7(2) . . ?
O13 Mn4 Br2 95.21(10) . . ?
N28A Mn4 Br2 91.7(2) . . ?
O21 Mn4 Br2 163.95(10) . . ?
N12 Mn4 Br2 91.34(14) . . ?
O5 Mn4 Br2 122.05(10) . . ?
N28B Mn4 Br2 93.8(2) . . ?
O13 Mn4 Mn3 33.90(10) . . ?
N28A Mn4 Mn3 151.3(2) . . ?
O21 Mn4 Mn3 84.30(9) . . ?
N12 Mn4 Mn3 104.7(2) . . ?
O5 Mn4 Mn3 36.28(8) . . ?
N28B Mn4 Mn3 116.2(2) . . ?
Br2 Mn4 Mn3 108.18(4) . . ?
C6 O5 Mn3 124.0(3) . . ?
C6 O5 Mn4 116.2(3) . . ?
Mn3 O5 Mn4 99.27(15) . . ?
C6 O5 Mn3 116.6(3) . 2_675 ?
Mn3 O5 Mn3 100.84(15) . 2_675 ?
Mn4 O5 Mn3 94.87(14) . 2_675 ?
O5 C6 C7 110.1(6) . . ?
N12 C7 C8 123.5(7) . . ?
N12 C7 C6 117.0(6) . . ?
C8 C7 C6 119.5(8) . . ?
C9 C8 C7 117.2(11) . . ?
C10 C9 C8 121.2(11) . . ?
C9 C10 C11 119.6(9) . . ?
N12 C11 C10 120.5(10) . . ?
C7 N12 C11 117.9(8) . . ?
C7 N12 Mn4 119.9(4) . . ?
C11 N12 Mn4 122.1(7) . . ?
C14 O13 Mn3 117.9(4) . . ?
C14 O13 Mn4 131.6(4) . . ?
Mn3 O13 Mn4 106.4(2) . . ?
O13 C14 C15 108.9(5) . . ?
N20 C15 C16 121.1(6) . . ?
N20 C15 C14 115.4(5) . . ?
C16 C15 C14 123.4(6) . . ?
C17 C16 C15 119.3(7) . . ?
C18 C17 C16 119.1(6) . . ?
C17 C18 C19 120.0(7) . . ?
N20 C19 C18 120.6(7) . . ?
C15 N20 C19 119.8(5) . . ?
C15 N20 Mn3 113.3(4) . . ?
C19 N20 Mn3 126.7(4) . . ?
C22B O21 Mn3 127.1(4) . 2_675 ?
C22A O21 Mn3 127.1(4) . 2_675 ?
C22B O21 Mn4 119.3(3) . . ?
C22A O21 Mn4 119.3(3) . . ?
Mn3 O21 Mn4 111.9(2) 2_675 . ?
O21 C22A C23A 103.2(6) . . ?
N28A C23A C24A 121.6(11) . . ?
N28A C23A C22A 117.9(9) . . ?
C24A C23A C22A 120.0(10) . . ?
C25A C24A C23A 121.7(13) . . ?
C24A C25A C26A 116.7(13) . . ?
C27A C26A C25A 120.0(12) . . ?
C26A C27A N28A 124.0(13) . . ?
C23A N28A C27A 115.7(11) . . ?
C23A N28A Mn4 115.9(7) . . ?
C27A N28A Mn4 128.1(9) . . ?
O21 C22B C23B 116.2(6) . . ?
N28B C23B C24B 121.4(11) . . ?
N28B C23B C22B 113.8(10) . . ?
C24B C23B C22B 124.7(10) . . ?
C25B C24B C23B 120.2(12) . . ?
C24B C25B C26B 118.1(12) . . ?
C25B C26B C27B 119.4(13) . . ?
N28B C27B C26B 122.2(12) . . ?
C23B N28B C27B 118.5(11) . . ?
C23B N28B Mn4 116.2(8) . . ?
C27B N28B Mn4 125.2(8) . . ?
C31 C30 N29 172.8(21) . . ?
N32 C33 C34 163.5(34) . . ?
C33 C34 C34 94.5(23) . 2_666 ?
N35 C36 C37 179.4(23) . . ?
N38A C39A C40A 159.2(34) . . ?
C39A C40A C40A 129.8(25) . 2_766 ?
N38B C39B C40B 178.2(39) . . ?
N38C C40C C39C 162.4(40) . . ?
_refine_diff_density_max    0.794
_refine_diff_density_min   -1.050
_refine_diff_density_rms    0.109