# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_p2
_database_code_depnum_ccdc_archive 'CCDC 670811'
#TrackingRef 'p2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H30 Cl3 Mn3 N6 O8'
_chemical_formula_weight         909.80

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   15.381(2)
_cell_length_b                   16.819(3)
_cell_length_c                   14.024(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.337(3)
_cell_angle_gamma                90.00
_cell_volume                     3569.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            Dark-brown
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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 Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            27565
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6996
_reflns_number_gt                5969
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+9.1859P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6996
_refine_ls_number_parameters     478
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.127
_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 0.29093(4) 0.33692(4) 0.54448(5) 0.01967(17) Uani 1 1 d . . .
Mn2 Mn 0.37365(4) 0.15725(4) 0.56261(5) 0.02205(18) Uani 1 1 d . . .
Mn3 Mn 0.16933(4) 0.18554(4) 0.45232(5) 0.01940(17) Uani 1 1 d . . .
Cl1 Cl 0.11418(13) 0.72484(8) 0.39133(17) 0.0817(7) Uani 1 1 d . . .
Cl2 Cl 0.83304(9) 0.12396(10) 0.79145(12) 0.0576(4) Uani 1 1 d . . .
Cl3 Cl -0.10030(9) -0.16639(8) 0.33799(12) 0.0491(4) Uani 1 1 d . . .
O1 O 0.27722(17) 0.22727(16) 0.5213(2) 0.0188(6) Uani 1 1 d . . .
O2 O 0.3102(2) 0.44471(18) 0.5474(3) 0.0337(8) Uani 1 1 d . . .
O3 O 0.4676(2) 0.09028(18) 0.6006(3) 0.0324(8) Uani 1 1 d . . .
O4 O 0.05929(19) 0.14665(17) 0.4043(2) 0.0262(7) Uani 1 1 d . . .
O5 O 0.2662(2) 0.3202(2) 0.6851(2) 0.0332(8) Uani 1 1 d . . .
O6 O 0.2236(2) 0.3091(2) 0.8228(2) 0.0300(7) Uani 1 1 d . . .
O7 O 0.4007(2) 0.1705(2) 0.4080(3) 0.0413(9) Uani 1 1 d . . .
H7B H 0.3653 0.2072 0.3842 0.050 Uiso 1 1 d R . .
O8 O 0.3392(3) 0.1659(2) 0.7156(2) 0.0404(9) Uani 1 1 d . . .
H8B H 0.2893 0.1891 0.7031 0.048 Uiso 1 1 d R . .
N1 N 0.1193(2) 0.2940(2) 0.4442(3) 0.0241(8) Uani 1 1 d . . .
N2 N 0.1753(2) 0.3554(2) 0.4685(2) 0.0209(7) Uani 1 1 d . . .
N3 N 0.4198(2) 0.3221(2) 0.5827(3) 0.0241(8) Uani 1 1 d . . .
N4 N 0.4502(2) 0.2474(2) 0.5992(3) 0.0227(8) Uani 1 1 d . . .
N5 N 0.2951(2) 0.0652(2) 0.5253(3) 0.0250(8) Uani 1 1 d . . .
N6 N 0.2101(2) 0.0782(2) 0.4833(3) 0.0224(8) Uani 1 1 d . . .
C1 C 0.2618(3) 0.5062(3) 0.5102(3) 0.0259(9) Uani 1 1 d . . .
C2 C 0.3017(3) 0.5806(3) 0.5214(4) 0.0344(11) Uani 1 1 d . . .
H2A H 0.3607 0.5851 0.5535 0.041 Uiso 1 1 calc R . .
C3 C 0.2564(4) 0.6474(3) 0.4863(4) 0.0408(13) Uani 1 1 d . . .
H3A H 0.2837 0.6975 0.4947 0.049 Uiso 1 1 calc R . .
C4 C 0.1711(4) 0.6406(3) 0.4388(4) 0.0391(12) Uani 1 1 d . . .
C5 C 0.1304(3) 0.5690(3) 0.4259(4) 0.0369(12) Uani 1 1 d . . .
H5A H 0.0719 0.5655 0.3923 0.044 Uiso 1 1 calc R . .
C6 C 0.1754(3) 0.5004(3) 0.4627(3) 0.0251(9) Uani 1 1 d . . .
C7 C 0.1317(3) 0.4237(3) 0.4457(3) 0.0255(9) Uani 1 1 d . . .
C8 C 0.0453(3) 0.4051(3) 0.4049(4) 0.0396(13) Uani 1 1 d . . .
H8A H -0.0008 0.4406 0.3814 0.047 Uiso 1 1 calc R . .
C9 C 0.0416(3) 0.3237(3) 0.4062(4) 0.0354(12) Uani 1 1 d . . .
H9A H -0.0092 0.2934 0.3833 0.042 Uiso 1 1 calc R . .
C10 C 0.5489(3) 0.1032(3) 0.6468(3) 0.0276(10) Uani 1 1 d . . .
C11 C 0.5995(3) 0.0364(3) 0.6783(4) 0.0443(14) Uani 1 1 d . . .
H11A H 0.5739 -0.0144 0.6678 0.053 Uiso 1 1 calc R . .
C12 C 0.6857(3) 0.0429(3) 0.7242(4) 0.0459(14) Uani 1 1 d . . .
H12A H 0.7184 -0.0027 0.7469 0.055 Uiso 1 1 calc R . .
C13 C 0.7236(3) 0.1167(3) 0.7366(4) 0.0361(12) Uani 1 1 d . . .
C14 C 0.6762(3) 0.1834(3) 0.7081(3) 0.0323(11) Uani 1 1 d . . .
H14A H 0.7031 0.2335 0.7187 0.039 Uiso 1 1 calc R . .
C15 C 0.5877(3) 0.1779(3) 0.6632(3) 0.0259(9) Uani 1 1 d . . .
C16 C 0.5373(3) 0.2504(3) 0.6359(3) 0.0235(9) Uani 1 1 d . . .
C17 C 0.5628(3) 0.3291(3) 0.6427(4) 0.0335(11) Uani 1 1 d . . .
H17A H 0.6197 0.3494 0.6655 0.040 Uiso 1 1 calc R . .
C18 C 0.4876(3) 0.3712(3) 0.6090(4) 0.0312(10) Uani 1 1 d . . .
H18A H 0.4843 0.4270 0.6050 0.037 Uiso 1 1 calc R . .
C19 C 0.0282(3) 0.0735(3) 0.3891(3) 0.0235(9) Uani 1 1 d . . .
C20 C -0.0600(3) 0.0657(3) 0.3419(4) 0.0325(11) Uani 1 1 d . . .
H20A H -0.0929 0.1116 0.3210 0.039 Uiso 1 1 calc R . .
C21 C -0.0984(3) -0.0068(3) 0.3260(4) 0.0350(11) Uani 1 1 d . . .
H21A H -0.1579 -0.0113 0.2957 0.042 Uiso 1 1 calc R . .
C22 C -0.0496(3) -0.0732(3) 0.3545(4) 0.0325(11) Uani 1 1 d . . .
C23 C 0.0357(3) -0.0688(3) 0.3990(3) 0.0289(10) Uani 1 1 d . . .
H23A H 0.0671 -0.1156 0.4187 0.035 Uiso 1 1 calc R . .
C24 C 0.0775(3) 0.0048(3) 0.4161(3) 0.0252(9) Uani 1 1 d . . .
C25 C 0.1690(3) 0.0089(3) 0.4627(3) 0.0262(9) Uani 1 1 d . . .
C26 C 0.2293(3) -0.0509(3) 0.4925(4) 0.0370(12) Uani 1 1 d . . .
H26A H 0.2196 -0.1061 0.4875 0.044 Uiso 1 1 calc R . .
C27 C 0.3061(3) -0.0129(3) 0.5309(4) 0.0372(12) Uani 1 1 d . . .
H27A H 0.3593 -0.0385 0.5575 0.045 Uiso 1 1 calc R . .
C28 C 0.2103(3) 0.3328(2) 0.7376(3) 0.0217(9) Uani 1 1 d . . .
C29 C 0.1274(4) 0.3766(3) 0.6981(4) 0.0392(12) Uani 1 1 d . . .
H29A H 0.0914 0.3814 0.7480 0.059 Uiso 1 1 calc R . .
H29B H 0.0948 0.3477 0.6432 0.059 Uiso 1 1 calc R . .
H29C H 0.1420 0.4292 0.6774 0.059 Uiso 1 1 calc R . .
C30 C 0.4705(5) 0.1808(7) 0.3656(6) 0.102(3) Uani 1 1 d D . .
H30A H 0.4929 0.1270 0.3587 0.122 Uiso 1 1 calc R . .
H30B H 0.4456 0.1984 0.2997 0.122 Uiso 1 1 calc R . .
C31 C 0.5428(7) 0.2250(10) 0.3910(7) 0.192(9) Uani 1 1 d D . .
H31A H 0.5805 0.2194 0.3428 0.288 Uiso 1 1 calc R . .
H31B H 0.5746 0.2075 0.4535 0.288 Uiso 1 1 calc R . .
H31C H 0.5261 0.2803 0.3952 0.288 Uiso 1 1 calc R . .
C32 C 0.3271(4) 0.1184(4) 0.7955(4) 0.0498(15) Uani 1 1 d . . .
H32A H 0.3377 0.1507 0.8546 0.060 Uiso 1 1 calc R . .
H32B H 0.2659 0.0995 0.7857 0.060 Uiso 1 1 calc R . .
C33 C 0.3852(7) 0.0520(5) 0.8075(6) 0.097(3) Uani 1 1 d . . .
H33A H 0.3751 0.0207 0.8626 0.145 Uiso 1 1 calc R . .
H33B H 0.4459 0.0705 0.8186 0.145 Uiso 1 1 calc R . .
H33C H 0.3743 0.0194 0.7495 0.145 Uiso 1 1 calc R . .

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 0.0159(3) 0.0162(3) 0.0253(3) 0.0002(2) -0.0006(3) 0.0006(2)
Mn2 0.0165(3) 0.0179(3) 0.0297(4) -0.0003(3) -0.0015(3) 0.0012(3)
Mn3 0.0165(3) 0.0157(3) 0.0245(3) 0.0001(2) -0.0001(3) -0.0016(2)
Cl1 0.0730(12) 0.0208(7) 0.1344(17) 0.0158(8) -0.0270(11) 0.0080(7)
Cl2 0.0225(6) 0.0688(10) 0.0737(10) 0.0137(8) -0.0127(7) 0.0088(6)
Cl3 0.0389(7) 0.0285(6) 0.0753(10) -0.0123(6) -0.0018(7) -0.0140(5)
O1 0.0126(13) 0.0155(14) 0.0259(15) 0.0017(11) -0.0029(12) 0.0001(11)
O2 0.0256(17) 0.0177(15) 0.052(2) 0.0008(14) -0.0093(15) 0.0010(13)
O3 0.0207(16) 0.0221(16) 0.050(2) -0.0021(14) -0.0048(15) 0.0043(13)
O4 0.0169(15) 0.0181(15) 0.0400(18) 0.0006(13) -0.0044(13) -0.0029(12)
O5 0.0382(19) 0.041(2) 0.0217(16) 0.0030(14) 0.0088(15) 0.0109(15)
O6 0.0303(17) 0.0373(18) 0.0226(17) 0.0018(13) 0.0053(14) 0.0071(15)
O7 0.0272(18) 0.060(2) 0.036(2) 0.0021(17) 0.0031(15) 0.0038(17)
O8 0.047(2) 0.039(2) 0.0361(19) 0.0121(15) 0.0103(17) 0.0166(17)
N1 0.0197(18) 0.0185(18) 0.032(2) -0.0007(15) -0.0008(15) 0.0033(15)
N2 0.0187(17) 0.0199(18) 0.0224(18) -0.0001(14) -0.0010(14) -0.0020(14)
N3 0.0200(18) 0.0198(18) 0.031(2) -0.0017(15) 0.0008(15) 0.0014(15)
N4 0.0230(18) 0.0172(17) 0.030(2) -0.0021(15) 0.0102(15) -0.0001(15)
N5 0.0194(18) 0.0157(17) 0.038(2) 0.0001(15) -0.0007(16) 0.0020(14)
N6 0.0169(17) 0.0228(18) 0.0271(19) 0.0008(15) 0.0025(15) 0.0006(14)
C1 0.027(2) 0.021(2) 0.030(2) -0.0020(18) 0.0051(19) 0.0014(18)
C2 0.027(2) 0.021(2) 0.054(3) -0.002(2) 0.001(2) -0.0026(19)
C3 0.043(3) 0.019(2) 0.060(3) -0.002(2) 0.009(3) -0.006(2)
C4 0.039(3) 0.018(2) 0.055(3) 0.007(2) -0.004(2) 0.006(2)
C5 0.034(3) 0.029(3) 0.043(3) 0.003(2) -0.004(2) 0.006(2)
C6 0.028(2) 0.021(2) 0.026(2) 0.0006(17) 0.0020(18) 0.0020(18)
C7 0.021(2) 0.025(2) 0.029(2) 0.0032(18) -0.0014(18) 0.0016(18)
C8 0.020(2) 0.024(2) 0.066(4) 0.009(2) -0.013(2) 0.0046(19)
C9 0.019(2) 0.025(2) 0.056(3) 0.003(2) -0.010(2) 0.0007(19)
C10 0.020(2) 0.027(2) 0.033(2) -0.0007(19) 0.0005(19) 0.0046(18)
C11 0.033(3) 0.029(3) 0.067(4) 0.008(3) -0.002(3) 0.009(2)
C12 0.027(3) 0.041(3) 0.067(4) 0.014(3) -0.002(3) 0.012(2)
C13 0.015(2) 0.049(3) 0.041(3) 0.008(2) -0.006(2) 0.011(2)
C14 0.023(2) 0.041(3) 0.030(3) 0.002(2) 0.000(2) 0.000(2)
C15 0.017(2) 0.034(2) 0.025(2) 0.0032(18) 0.0009(18) 0.0054(18)
C16 0.015(2) 0.025(2) 0.030(2) -0.0019(18) 0.0025(18) -0.0007(17)
C17 0.020(2) 0.031(3) 0.046(3) 0.000(2) -0.002(2) -0.0037(19)
C18 0.021(2) 0.026(2) 0.045(3) -0.001(2) 0.001(2) -0.0025(19)
C19 0.025(2) 0.021(2) 0.024(2) 0.0002(17) 0.0051(18) -0.0042(18)
C20 0.026(2) 0.026(2) 0.042(3) 0.001(2) -0.002(2) -0.003(2)
C21 0.023(2) 0.037(3) 0.041(3) -0.006(2) -0.007(2) -0.010(2)
C22 0.034(3) 0.024(2) 0.039(3) -0.009(2) 0.007(2) -0.013(2)
C23 0.029(2) 0.021(2) 0.037(3) -0.0023(19) 0.007(2) -0.0046(19)
C24 0.024(2) 0.028(2) 0.024(2) -0.0030(18) 0.0057(18) -0.0058(18)
C25 0.032(2) 0.021(2) 0.026(2) -0.0025(17) 0.0045(19) 0.0003(19)
C26 0.031(3) 0.020(2) 0.056(3) -0.003(2) -0.004(2) 0.000(2)
C27 0.028(2) 0.023(2) 0.059(3) -0.001(2) 0.002(2) 0.002(2)
C28 0.025(2) 0.016(2) 0.022(2) -0.0029(16) 0.0018(18) -0.0014(17)
C29 0.041(3) 0.048(3) 0.030(3) 0.008(2) 0.010(2) 0.018(3)
C30 0.062(5) 0.176(10) 0.074(6) -0.006(6) 0.031(4) -0.035(6)
C31 0.112(9) 0.42(2) 0.055(5) -0.070(9) 0.038(6) -0.146(13)
C32 0.054(4) 0.051(4) 0.045(3) 0.020(3) 0.009(3) 0.002(3)
C33 0.137(8) 0.073(5) 0.095(6) 0.058(5) 0.060(6) 0.056(5)

_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 1.836(3) . ?
Mn1 O1 1.878(3) . ?
Mn1 N2 1.927(3) . ?
Mn1 N3 1.975(4) . ?
Mn1 O5 2.093(3) . ?
Mn2 O3 1.834(3) . ?
Mn2 O1 1.901(3) . ?
Mn2 N4 1.932(4) . ?
Mn2 N5 1.976(4) . ?
Mn2 O7 2.290(4) . ?
Mn2 O8 2.305(3) . ?
Mn3 O4 1.827(3) . ?
Mn3 O1 1.899(3) . ?
Mn3 N6 1.935(4) . ?
Mn3 N1 1.975(4) . ?
Mn3 O6 2.133(3) 4_565 ?
Cl1 C4 1.735(5) . ?
Cl2 C13 1.725(5) . ?
Cl3 C22 1.748(4) . ?
O2 C1 1.326(5) . ?
O3 C10 1.319(5) . ?
O4 C19 1.323(5) . ?
O5 C28 1.247(5) . ?
O6 C28 1.241(5) . ?
O6 Mn3 2.133(3) 4_566 ?
O7 C30 1.330(8) . ?
O8 C32 1.416(6) . ?
N1 C9 1.316(6) . ?
N1 N2 1.350(5) . ?
N2 C7 1.340(6) . ?
N3 C18 1.330(6) . ?
N3 N4 1.345(5) . ?
N4 C16 1.348(5) . ?
N5 C27 1.324(6) . ?
N5 N6 1.352(5) . ?
N6 C25 1.333(6) . ?
C1 C6 1.379(6) . ?
C1 C2 1.390(6) . ?
C2 C3 1.366(7) . ?
C3 C4 1.365(8) . ?
C4 C5 1.355(7) . ?
C5 C6 1.395(6) . ?
C6 C7 1.455(6) . ?
C7 C8 1.385(6) . ?
C8 C9 1.370(7) . ?
C10 C15 1.392(6) . ?
C10 C11 1.393(6) . ?
C11 C12 1.372(7) . ?
C12 C13 1.368(8) . ?
C13 C14 1.358(7) . ?
C14 C15 1.397(6) . ?
C15 C16 1.459(6) . ?
C16 C17 1.379(6) . ?
C17 C18 1.367(7) . ?
C19 C24 1.397(6) . ?
C19 C20 1.404(6) . ?
C20 C21 1.357(6) . ?
C21 C22 1.364(7) . ?
C22 C23 1.350(7) . ?
C23 C24 1.396(6) . ?
C24 C25 1.442(6) . ?
C25 C26 1.382(7) . ?
C26 C27 1.366(7) . ?
C28 C29 1.491(6) . ?
C30 C31 1.332(8) . ?
C32 C33 1.421(9) . ?

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 O1 170.42(15) . . ?
O2 Mn1 N2 88.99(14) . . ?
O1 Mn1 N2 89.95(13) . . ?
O2 Mn1 N3 88.17(14) . . ?
O1 Mn1 N3 89.95(13) . . ?
N2 Mn1 N3 162.26(16) . . ?
O2 Mn1 O5 99.67(15) . . ?
O1 Mn1 O5 89.83(13) . . ?
N2 Mn1 O5 103.70(14) . . ?
N3 Mn1 O5 94.03(14) . . ?
O3 Mn2 O1 178.95(15) . . ?
O3 Mn2 N4 89.67(15) . . ?
O1 Mn2 N4 89.97(14) . . ?
O3 Mn2 N5 90.47(14) . . ?
O1 Mn2 N5 89.90(13) . . ?
N4 Mn2 N5 179.82(17) . . ?
O3 Mn2 O7 93.84(15) . . ?
O1 Mn2 O7 85.16(13) . . ?
N4 Mn2 O7 88.27(14) . . ?
N5 Mn2 O7 91.83(15) . . ?
O3 Mn2 O8 94.00(14) . . ?
O1 Mn2 O8 86.97(12) . . ?
N4 Mn2 O8 86.22(14) . . ?
N5 Mn2 O8 93.66(15) . . ?
O7 Mn2 O8 170.39(13) . . ?
O4 Mn3 O1 170.86(14) . . ?
O4 Mn3 N6 89.45(14) . . ?
O1 Mn3 N6 90.69(13) . . ?
O4 Mn3 N1 89.06(14) . . ?
O1 Mn3 N1 89.08(13) . . ?
N6 Mn3 N1 169.10(15) . . ?
O4 Mn3 O6 100.35(13) . 4_565 ?
O1 Mn3 O6 88.76(12) . 4_565 ?
N6 Mn3 O6 94.02(14) . 4_565 ?
N1 Mn3 O6 96.87(14) . 4_565 ?
Mn1 O1 Mn3 120.79(14) . . ?
Mn1 O1 Mn2 119.89(14) . . ?
Mn3 O1 Mn2 119.27(14) . . ?
C1 O2 Mn1 133.2(3) . . ?
C10 O3 Mn2 132.0(3) . . ?
C19 O4 Mn3 132.6(3) . . ?
C28 O5 Mn1 142.7(3) . . ?
C28 O6 Mn3 141.6(3) . 4_566 ?
C30 O7 Mn2 137.3(5) . . ?
C32 O8 Mn2 141.8(3) . . ?
C9 N1 N2 107.6(4) . . ?
C9 N1 Mn3 133.7(3) . . ?
N2 N1 Mn3 117.9(3) . . ?
C7 N2 N1 109.1(3) . . ?
C7 N2 Mn1 130.1(3) . . ?
N1 N2 Mn1 120.0(3) . . ?
C18 N3 N4 107.6(4) . . ?
C18 N3 Mn1 134.1(3) . . ?
N4 N3 Mn1 117.7(3) . . ?
N3 N4 C16 108.8(3) . . ?
N3 N4 Mn2 120.8(3) . . ?
C16 N4 Mn2 130.3(3) . . ?
C27 N5 N6 106.9(4) . . ?
C27 N5 Mn2 134.1(3) . . ?
N6 N5 Mn2 119.1(3) . . ?
C25 N6 N5 109.7(4) . . ?
C25 N6 Mn3 130.2(3) . . ?
N5 N6 Mn3 119.9(3) . . ?
O2 C1 C6 124.0(4) . . ?
O2 C1 C2 116.9(4) . . ?
C6 C1 C2 119.1(4) . . ?
C3 C2 C1 120.8(5) . . ?
C4 C3 C2 119.4(5) . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 Cl1 119.1(4) . . ?
C3 C4 Cl1 119.6(4) . . ?
C4 C5 C6 119.9(5) . . ?
C1 C6 C5 119.4(4) . . ?
C1 C6 C7 121.2(4) . . ?
C5 C6 C7 119.2(4) . . ?
N2 C7 C8 107.9(4) . . ?
N2 C7 C6 121.6(4) . . ?
C8 C7 C6 130.5(4) . . ?
C9 C8 C7 105.0(4) . . ?
N1 C9 C8 110.4(4) . . ?
O3 C10 C15 124.7(4) . . ?
O3 C10 C11 116.7(4) . . ?
C15 C10 C11 118.5(4) . . ?
C12 C11 C10 121.5(5) . . ?
C13 C12 C11 119.1(5) . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 Cl2 120.1(4) . . ?
C12 C13 Cl2 118.7(4) . . ?
C13 C14 C15 120.4(5) . . ?
C10 C15 C14 119.2(4) . . ?
C10 C15 C16 121.3(4) . . ?
C14 C15 C16 119.5(4) . . ?
N4 C16 C17 108.2(4) . . ?
N4 C16 C15 121.0(4) . . ?
C17 C16 C15 130.8(4) . . ?
C18 C17 C16 105.1(4) . . ?
N3 C18 C17 110.3(4) . . ?
O4 C19 C24 124.2(4) . . ?
O4 C19 C20 117.0(4) . . ?
C24 C19 C20 118.9(4) . . ?
C21 C20 C19 121.1(4) . . ?
C20 C21 C22 119.1(4) . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 Cl3 118.9(4) . . ?
C21 C22 Cl3 119.1(4) . . ?
C22 C23 C24 120.6(4) . . ?
C23 C24 C19 118.4(4) . . ?
C23 C24 C25 120.2(4) . . ?
C19 C24 C25 121.5(4) . . ?
N6 C25 C26 107.7(4) . . ?
N6 C25 C24 121.7(4) . . ?
C26 C25 C24 130.6(4) . . ?
C27 C26 C25 105.4(4) . . ?
N5 C27 C26 110.4(4) . . ?
O6 C28 O5 120.1(4) . . ?
O6 C28 C29 119.9(4) . . ?
O5 C28 C29 119.9(4) . . ?
C31 C30 O7 131.0(9) . . ?
C33 C32 O8 111.6(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B O6 0.85 2.21 2.792(5) 125.4 4_565
O8 H8B O5 0.85 2.24 2.828(5) 126.5 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.113




data_p
_database_code_depnum_ccdc_archive 'CCDC 885762'
#TrackingRef 'p1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H42 Cl3 Mn3 N6 O10'
_chemical_formula_weight         1001.94

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   7.6085(11)
_cell_length_b                   41.541(6)
_cell_length_c                   13.1293(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.939(2)
_cell_angle_gamma                90.00
_cell_volume                     4074.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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 Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            29156
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         0.98
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7946
_reflns_number_gt                7706
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+36.7505P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7946
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.1836
_refine_ls_wR_factor_gt          0.1821
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_restrained_S_all      1.337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.04038(12) 0.11914(2) 0.88669(7) 0.0107(2) Uani 1 1 d . . .
Mn2 Mn 0.06757(12) 0.07997(2) 0.67444(7) 0.0117(2) Uani 1 1 d . . .
Mn3 Mn -0.16024(13) 0.14687(2) 0.66038(7) 0.0128(2) Uani 1 1 d . . .
N1 N -0.1370(7) 0.12507(12) 0.5331(4) 0.0122(10) Uani 1 1 d . . .
N2 N -0.0465(7) 0.09684(12) 0.5375(4) 0.0136(11) Uani 1 1 d . . .
N3 N -0.1623(7) 0.17247(13) 0.7877(4) 0.0168(11) Uani 1 1 d . . .
N4 N -0.0801(7) 0.16044(12) 0.8799(4) 0.0132(11) Uani 1 1 d . . .
N5 N 0.1565(7) 0.07594(12) 0.8958(4) 0.0128(10) Uani 1 1 d . . .
N6 N 0.1744(7) 0.06107(11) 0.8071(4) 0.0096(10) Uani 1 1 d . . .
Cl1 Cl -0.4766(3) 0.21105(5) 0.14572(13) 0.0333(5) Uani 1 1 d . . .
Cl2 Cl 0.0478(3) 0.22523(4) 1.32424(13) 0.0262(4) Uani 1 1 d . . .
Cl3 Cl 0.5494(3) -0.07138(4) 0.73523(14) 0.0296(4) Uani 1 1 d . . .
O1 O -0.0209(5) 0.11478(9) 0.7410(3) 0.0101(8) Uani 1 1 d . . .
O2 O -0.2991(8) 0.17739(12) 0.5823(4) 0.0305(13) Uani 1 1 d . . .
O3 O 0.0996(6) 0.12319(11) 1.0280(3) 0.0196(10) Uani 1 1 d . . .
O4 O 0.1496(6) 0.04568(11) 0.6087(3) 0.0203(10) Uani 1 1 d . . .
O6 O 0.3208(6) 0.11071(12) 0.6867(3) 0.0198(10) Uani 1 1 d . . .
O7 O 0.3009(7) 0.13940(14) 0.8668(5) 0.0440(16) Uani 1 1 d . . .
H7B H 0.2826 0.1449 0.8033 0.053 Uiso 1 1 d R . .
O8 O -0.1936(7) 0.05426(11) 0.6888(4) 0.0296(12) Uani 1 1 d . . .
H8B H -0.2348 0.0646 0.7350 0.036 Uiso 1 1 d R . .
O9 O -0.2372(6) 0.09551(11) 0.8844(4) 0.0210(10) Uani 1 1 d . . .
H9B H -0.3104 0.1043 0.8354 0.025 Uiso 1 1 d R . .
O10 O 0.1083(7) 0.16972(12) 0.6526(4) 0.0261(11) Uani 1 1 d . . .
H10B H 0.1789 0.1537 0.6575 0.031 Uiso 1 1 d R . .
C1 C -0.3327(10) 0.18324(16) 0.4820(5) 0.0215(15) Uani 1 1 d . . .
C2 C -0.4248(10) 0.21180(17) 0.4497(5) 0.0261(16) Uani 1 1 d . . .
H2A H -0.4572 0.2257 0.5005 0.031 Uiso 1 1 calc R . .
C3 C -0.4694(9) 0.22021(15) 0.3480(5) 0.0219(15) Uani 1 1 d . . .
H3A H -0.5322 0.2396 0.3278 0.026 Uiso 1 1 calc R . .
C4 C -0.4215(9) 0.19997(16) 0.2748(5) 0.0191(14) Uani 1 1 d . . .
C5 C -0.3325(9) 0.17211(16) 0.3029(5) 0.0184(14) Uani 1 1 d . . .
H5A H -0.3002 0.1585 0.2514 0.022 Uiso 1 1 calc R . .
C6 C -0.2887(8) 0.16354(14) 0.4061(5) 0.0136(12) Uani 1 1 d . . .
C7 C -0.1886(8) 0.13345(15) 0.4337(5) 0.0142(13) Uani 1 1 d . . .
C8 C -0.1337(9) 0.11027(15) 0.3728(5) 0.0170(13) Uani 1 1 d . . .
H8A H -0.1531 0.1097 0.2992 0.020 Uiso 1 1 calc R . .
C9 C -0.0458(9) 0.08828(15) 0.4399(5) 0.0177(13) Uani 1 1 d . . .
H9A H 0.0088 0.0693 0.4200 0.021 Uiso 1 1 calc R . .
C10 C 0.0839(8) 0.14740(15) 1.0921(5) 0.0147(12) Uani 1 1 d . . .
C11 C 0.1604(10) 0.14348(17) 1.1965(5) 0.0239(15) Uani 1 1 d . . .
H11A H 0.2201 0.1239 1.2187 0.029 Uiso 1 1 calc R . .
C12 C 0.1517(10) 0.16697(17) 1.2670(5) 0.0225(15) Uani 1 1 d . . .
H12A H 0.2064 0.1640 1.3376 0.027 Uiso 1 1 calc R . .
C13 C 0.0639(9) 0.19497(16) 1.2360(5) 0.0194(14) Uani 1 1 d . . .
C14 C -0.0145(8) 0.19967(15) 1.1347(5) 0.0161(13) Uani 1 1 d . . .
H14A H -0.0767 0.2192 1.1145 0.019 Uiso 1 1 calc R . .
C15 C -0.0041(8) 0.17614(15) 1.0609(5) 0.0142(13) Uani 1 1 d . . .
C16 C -0.0873(8) 0.18229(14) 0.9536(5) 0.0123(12) Uani 1 1 d . . .
C17 C -0.1758(9) 0.20877(15) 0.9074(5) 0.0172(13) Uani 1 1 d . . .
H17A H -0.2012 0.2281 0.9406 0.021 Uiso 1 1 calc R . .
C18 C -0.2199(9) 0.20194(16) 0.8049(5) 0.0212(14) Uani 1 1 d . . .
H18A H -0.2823 0.2160 0.7532 0.025 Uiso 1 1 calc R . .
C19 C 0.2402(9) 0.01938(15) 0.6431(5) 0.0167(13) Uani 1 1 d . . .
C20 C 0.2760(10) -0.00198(16) 0.5692(5) 0.0225(15) Uani 1 1 d . . .
H20A H 0.2347 0.0028 0.4979 0.027 Uiso 1 1 calc R . .
C21 C 0.3684(10) -0.02950(17) 0.5956(5) 0.0253(16) Uani 1 1 d . . .
H21A H 0.3940 -0.0437 0.5436 0.030 Uiso 1 1 calc R . .
C22 C 0.4248(9) -0.03659(15) 0.6992(5) 0.0194(14) Uani 1 1 d . . .
C23 C 0.3882(8) -0.01640(14) 0.7727(5) 0.0144(13) Uani 1 1 d . . .
H23A H 0.4267 -0.0219 0.8437 0.017 Uiso 1 1 calc R . .
C24 C 0.2961(8) 0.01202(14) 0.7474(5) 0.0128(12) Uani 1 1 d . . .
C25 C 0.2609(8) 0.03324(14) 0.8295(5) 0.0116(12) Uani 1 1 d . . .
C26 C 0.2964(9) 0.03010(15) 0.9362(5) 0.0174(13) Uani 1 1 d . . .
H26A H 0.3543 0.0126 0.9752 0.021 Uiso 1 1 calc R . .
C27 C 0.2318(8) 0.05722(15) 0.9739(5) 0.0154(13) Uani 1 1 d . . .
H27A H 0.2393 0.0620 1.0454 0.018 Uiso 1 1 calc R . .
C28 C 0.4083(10) 0.16452(17) 0.9169(7) 0.0308(18) Uani 1 1 d . . .
H28A H 0.5306 0.1621 0.9024 0.037 Uiso 1 1 calc R . .
H28B H 0.4165 0.1622 0.9927 0.037 Uiso 1 1 calc R . .
C29 C 0.3438(10) 0.19729(17) 0.8864(6) 0.0265(16) Uani 1 1 d . . .
H29A H 0.4253 0.2131 0.9254 0.040 Uiso 1 1 calc R . .
H29B H 0.2236 0.2002 0.9017 0.040 Uiso 1 1 calc R . .
H29C H 0.3396 0.2003 0.8119 0.040 Uiso 1 1 calc R . .
C30 C 0.4527(9) 0.11209(15) 0.6444(5) 0.0165(13) Uani 1 1 d . . .
C31 C 0.4258(11) 0.1053(2) 0.5315(6) 0.041(2) Uani 1 1 d . . .
H31A H 0.5404 0.1072 0.5082 0.061 Uiso 1 1 calc R . .
H31B H 0.3403 0.1207 0.4936 0.061 Uiso 1 1 calc R . .
H31C H 0.3790 0.0834 0.5180 0.061 Uiso 1 1 calc R . .
C32 C -0.2122(10) 0.02146(16) 0.7124(6) 0.0260(16) Uani 1 1 d . . .
H32A H -0.1198 0.0090 0.6855 0.031 Uiso 1 1 calc R . .
H32B H -0.3306 0.0139 0.6754 0.031 Uiso 1 1 calc R . .
C33 C -0.1962(12) 0.0143(2) 0.8237(6) 0.042(2) Uani 1 1 d . . .
H33A H -0.2104 -0.0089 0.8331 0.063 Uiso 1 1 calc R . .
H33B H -0.2895 0.0259 0.8510 0.063 Uiso 1 1 calc R . .
H33C H -0.0782 0.0211 0.8611 0.063 Uiso 1 1 calc R . .
C34 C -0.3182(11) 0.0964(2) 0.9738(6) 0.0352(19) Uani 1 1 d . . .
H34A H -0.4467 0.0908 0.9541 0.042 Uiso 1 1 calc R . .
H34B H -0.3086 0.1183 1.0037 0.042 Uiso 1 1 calc R . .
C35 C -0.2269(13) 0.0731(2) 1.0518(7) 0.043(2) Uani 1 1 d . . .
H35A H -0.2822 0.0737 1.1134 0.064 Uiso 1 1 calc R . .
H35B H -0.0999 0.0787 1.0714 0.064 Uiso 1 1 calc R . .
H35C H -0.2381 0.0513 1.0222 0.064 Uiso 1 1 calc R . .
C36 C 0.1724(16) 0.1903(2) 0.5804(7) 0.052(3) Uani 1 1 d . . .
H36A H 0.3045 0.1891 0.5906 0.063 Uiso 1 1 calc R . .
H36B H 0.1215 0.1836 0.5084 0.063 Uiso 1 1 calc R . .
C37 C 0.1182(19) 0.2216(3) 0.5985(8) 0.074(4) Uani 1 1 d . . .
H37A H 0.1595 0.2364 0.5501 0.111 Uiso 1 1 calc R . .
H37B H 0.1698 0.2279 0.6699 0.111 Uiso 1 1 calc R . .
H37C H -0.0127 0.2224 0.5884 0.111 Uiso 1 1 calc R . .
O5 O 0.6033(6) 0.11857(17) 0.6948(4) 0.0407(16) Uani 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 0.0117(5) 0.0094(4) 0.0112(4) 0.0000(3) 0.0027(3) 0.0021(3)
Mn2 0.0130(5) 0.0094(4) 0.0120(4) 0.0001(3) 0.0009(4) 0.0016(3)
Mn3 0.0136(5) 0.0148(5) 0.0105(4) 0.0024(4) 0.0034(4) 0.0048(4)
N1 0.008(2) 0.016(3) 0.013(2) -0.002(2) 0.003(2) 0.001(2)
N2 0.011(3) 0.013(3) 0.015(3) -0.002(2) -0.001(2) 0.001(2)
N3 0.022(3) 0.016(3) 0.012(3) 0.000(2) 0.004(2) 0.005(2)
N4 0.014(3) 0.011(2) 0.015(3) 0.002(2) 0.005(2) 0.005(2)
N5 0.013(3) 0.008(2) 0.016(3) -0.002(2) -0.001(2) -0.004(2)
N6 0.016(3) 0.007(2) 0.006(2) 0.0003(18) 0.0017(19) -0.0007(19)
Cl1 0.0460(12) 0.0358(10) 0.0153(8) 0.0079(7) -0.0009(8) 0.0123(9)
Cl2 0.0377(10) 0.0226(8) 0.0182(8) -0.0085(7) 0.0048(7) 0.0048(7)
Cl3 0.0364(10) 0.0198(8) 0.0297(9) -0.0052(7) -0.0011(8) 0.0154(7)
O1 0.010(2) 0.0065(19) 0.014(2) 0.0039(16) 0.0017(16) 0.0039(15)
O2 0.050(3) 0.031(3) 0.011(2) 0.003(2) 0.005(2) 0.024(2)
O3 0.027(3) 0.017(2) 0.014(2) -0.0016(18) 0.0003(19) 0.0077(19)
O4 0.030(3) 0.016(2) 0.015(2) -0.0007(18) 0.004(2) 0.010(2)
O6 0.014(2) 0.033(3) 0.015(2) -0.0089(19) 0.0075(18) -0.0102(19)
O7 0.029(3) 0.047(4) 0.062(4) -0.040(3) 0.024(3) -0.021(3)
O8 0.022(3) 0.015(2) 0.051(3) 0.000(2) 0.006(2) -0.005(2)
O9 0.018(2) 0.021(2) 0.026(3) 0.005(2) 0.009(2) 0.0005(19)
O10 0.033(3) 0.021(3) 0.025(3) 0.001(2) 0.009(2) -0.012(2)
C1 0.027(4) 0.019(3) 0.016(3) -0.001(3) -0.001(3) 0.005(3)
C2 0.033(4) 0.023(4) 0.019(3) -0.009(3) -0.005(3) 0.009(3)
C3 0.029(4) 0.010(3) 0.023(3) 0.005(3) -0.006(3) 0.008(3)
C4 0.021(4) 0.022(3) 0.012(3) 0.000(3) -0.002(3) 0.000(3)
C5 0.020(3) 0.017(3) 0.016(3) -0.002(3) 0.000(3) -0.005(3)
C6 0.013(3) 0.014(3) 0.012(3) 0.000(2) -0.004(2) 0.000(2)
C7 0.011(3) 0.016(3) 0.015(3) -0.001(2) 0.002(2) -0.008(2)
C8 0.025(4) 0.015(3) 0.010(3) 0.002(2) 0.001(3) 0.003(3)
C9 0.018(3) 0.015(3) 0.019(3) 0.000(3) 0.001(3) 0.001(3)
C10 0.013(3) 0.014(3) 0.017(3) 0.000(2) 0.004(2) 0.001(2)
C11 0.028(4) 0.022(4) 0.021(3) 0.002(3) 0.005(3) 0.009(3)
C12 0.031(4) 0.028(4) 0.009(3) -0.003(3) 0.003(3) 0.011(3)
C13 0.027(4) 0.020(3) 0.013(3) -0.009(3) 0.009(3) -0.002(3)
C14 0.014(3) 0.016(3) 0.019(3) -0.001(3) 0.005(3) 0.003(2)
C15 0.010(3) 0.020(3) 0.014(3) 0.000(2) 0.005(2) 0.000(2)
C16 0.002(3) 0.014(3) 0.021(3) -0.001(2) 0.003(2) -0.001(2)
C17 0.020(3) 0.012(3) 0.021(3) 0.005(2) 0.005(3) 0.005(2)
C18 0.019(3) 0.020(3) 0.024(4) 0.006(3) 0.003(3) 0.007(3)
C19 0.016(3) 0.014(3) 0.019(3) 0.001(3) 0.002(3) 0.003(2)
C20 0.032(4) 0.018(3) 0.017(3) -0.001(3) 0.004(3) 0.006(3)
C21 0.029(4) 0.025(4) 0.021(4) -0.010(3) 0.005(3) 0.006(3)
C22 0.014(3) 0.014(3) 0.028(4) -0.002(3) -0.001(3) 0.006(2)
C23 0.014(3) 0.011(3) 0.017(3) 0.001(2) 0.002(2) -0.003(2)
C24 0.009(3) 0.011(3) 0.018(3) -0.002(2) 0.004(2) 0.003(2)
C25 0.008(3) 0.008(3) 0.017(3) 0.001(2) -0.001(2) -0.003(2)
C26 0.016(3) 0.017(3) 0.019(3) 0.000(3) 0.003(3) 0.002(3)
C27 0.016(3) 0.016(3) 0.012(3) 0.003(2) -0.001(2) 0.004(2)
C28 0.026(4) 0.020(4) 0.043(5) -0.010(3) -0.002(3) -0.008(3)
C29 0.020(4) 0.029(4) 0.030(4) 0.010(3) 0.003(3) -0.003(3)
C30 0.017(3) 0.017(3) 0.017(3) 0.003(2) 0.007(3) 0.007(2)
C31 0.028(4) 0.077(7) 0.019(4) -0.013(4) 0.008(3) -0.016(4)
C32 0.027(4) 0.015(3) 0.037(4) 0.000(3) 0.008(3) -0.011(3)
C33 0.037(5) 0.052(6) 0.036(5) -0.001(4) 0.005(4) -0.018(4)
C34 0.033(5) 0.039(5) 0.041(5) 0.006(4) 0.024(4) 0.003(4)
C35 0.065(6) 0.031(5) 0.040(5) 0.002(4) 0.029(5) -0.007(4)
C36 0.076(7) 0.044(6) 0.037(5) 0.014(4) 0.010(5) -0.001(5)
C37 0.110(11) 0.059(7) 0.045(6) -0.015(5) -0.005(6) 0.019(7)
O5 0.010(2) 0.093(5) 0.020(3) 0.010(3) 0.003(2) -0.007(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 O3 1.832(4) . ?
Mn1 O1 1.890(4) . ?
Mn1 N4 1.939(5) . ?
Mn1 N5 1.994(5) . ?
Mn1 O7 2.214(5) . ?
Mn1 O9 2.324(5) . ?
Mn2 O4 1.835(4) . ?
Mn2 O1 1.879(4) . ?
Mn2 N6 1.942(5) . ?
Mn2 N2 1.971(5) . ?
Mn2 O6 2.291(4) . ?
Mn2 O8 2.295(5) . ?
Mn3 O2 1.834(5) . ?
Mn3 O1 1.896(4) . ?
Mn3 N1 1.938(5) . ?
Mn3 N3 1.984(5) . ?
Mn3 O5 2.265(5) 1_455 ?
Mn3 O10 2.273(5) . ?
N1 C7 1.336(8) . ?
N1 N2 1.356(7) . ?
N2 C9 1.330(8) . ?
N3 C18 1.334(8) . ?
N3 N4 1.349(7) . ?
N4 C16 1.336(8) . ?
N5 C27 1.327(8) . ?
N5 N6 1.348(7) . ?
N6 C25 1.336(8) . ?
Cl1 C4 1.729(6) . ?
Cl2 C13 1.729(6) . ?
Cl3 C22 1.743(6) . ?
O2 C1 1.315(8) . ?
O3 C10 1.332(7) . ?
O4 C19 1.325(8) . ?
O6 C30 1.237(8) . ?
O7 C28 1.409(8) . ?
O8 C32 1.410(8) . ?
O9 C34 1.426(9) . ?
O10 C36 1.429(10) . ?
C1 C6 1.380(9) . ?
C1 C2 1.402(9) . ?
C2 C3 1.360(10) . ?
C3 C4 1.377(9) . ?
C4 C5 1.356(9) . ?
C5 C6 1.379(9) . ?
C6 C7 1.472(9) . ?
C7 C8 1.367(9) . ?
C8 C9 1.354(9) . ?
C10 C15 1.392(9) . ?
C10 C11 1.392(9) . ?
C11 C12 1.356(9) . ?
C12 C13 1.364(10) . ?
C13 C14 1.365(9) . ?
C14 C15 1.389(9) . ?
C15 C16 1.453(9) . ?
C16 C17 1.370(9) . ?
C17 C18 1.354(9) . ?
C19 C20 1.380(9) . ?
C19 C24 1.389(9) . ?
C20 C21 1.353(10) . ?
C21 C22 1.378(10) . ?
C22 C23 1.348(9) . ?
C23 C24 1.381(8) . ?
C24 C25 1.456(8) . ?
C25 C26 1.381(9) . ?
C26 C27 1.360(9) . ?
C28 C29 1.476(10) . ?
C30 O5 1.239(8) . ?
C30 C31 1.485(9) . ?
C32 C33 1.474(11) . ?
C34 C35 1.483(12) . ?
C36 C37 1.399(14) . ?
O5 Mn3 2.265(5) 1_655 ?

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
O3 Mn1 O1 179.8(2) . . ?
O3 Mn1 N4 89.3(2) . . ?
O1 Mn1 N4 90.84(19) . . ?
O3 Mn1 N5 90.0(2) . . ?
O1 Mn1 N5 89.77(19) . . ?
N4 Mn1 N5 177.8(2) . . ?
O3 Mn1 O7 91.8(2) . . ?
O1 Mn1 O7 88.3(2) . . ?
N4 Mn1 O7 94.8(2) . . ?
N5 Mn1 O7 87.3(2) . . ?
O3 Mn1 O9 95.8(2) . . ?
O1 Mn1 O9 84.10(17) . . ?
N4 Mn1 O9 87.3(2) . . ?
N5 Mn1 O9 90.69(19) . . ?
O7 Mn1 O9 172.2(2) . . ?
O4 Mn2 O1 178.9(2) . . ?
O4 Mn2 N6 89.2(2) . . ?
O1 Mn2 N6 91.15(19) . . ?
O4 Mn2 N2 88.7(2) . . ?
O1 Mn2 N2 90.92(19) . . ?
N6 Mn2 N2 176.9(2) . . ?
O4 Mn2 O6 96.3(2) . . ?
O1 Mn2 O6 84.78(17) . . ?
N6 Mn2 O6 87.67(19) . . ?
N2 Mn2 O6 94.85(19) . . ?
O4 Mn2 O8 93.1(2) . . ?
O1 Mn2 O8 85.86(18) . . ?
N6 Mn2 O8 87.7(2) . . ?
N2 Mn2 O8 90.1(2) . . ?
O6 Mn2 O8 169.47(18) . . ?
O2 Mn3 O1 178.8(2) . . ?
O2 Mn3 N1 88.8(2) . . ?
O1 Mn3 N1 91.1(2) . . ?
O2 Mn3 N3 90.3(2) . . ?
O1 Mn3 N3 90.0(2) . . ?
N1 Mn3 N3 173.5(2) . . ?
O2 Mn3 O5 94.3(2) . 1_455 ?
O1 Mn3 O5 84.6(2) . 1_455 ?
N1 Mn3 O5 97.8(2) . 1_455 ?
N3 Mn3 O5 88.7(2) . 1_455 ?
O2 Mn3 O10 96.5(2) . . ?
O1 Mn3 O10 84.63(18) . . ?
N1 Mn3 O10 85.8(2) . . ?
N3 Mn3 O10 88.0(2) . . ?
O5 Mn3 O10 168.67(19) 1_455 . ?
C7 N1 N2 108.6(5) . . ?
C7 N1 Mn3 131.5(4) . . ?
N2 N1 Mn3 119.8(4) . . ?
C9 N2 N1 106.6(5) . . ?
C9 N2 Mn2 134.6(4) . . ?
N1 N2 Mn2 118.6(4) . . ?
C18 N3 N4 107.4(5) . . ?
C18 N3 Mn3 133.6(5) . . ?
N4 N3 Mn3 118.8(4) . . ?
C16 N4 N3 108.8(5) . . ?
C16 N4 Mn1 130.7(4) . . ?
N3 N4 Mn1 120.2(4) . . ?
C27 N5 N6 107.5(5) . . ?
C27 N5 Mn1 134.0(4) . . ?
N6 N5 Mn1 118.5(4) . . ?
C25 N6 N5 109.4(5) . . ?
C25 N6 Mn2 130.8(4) . . ?
N5 N6 Mn2 119.7(4) . . ?
Mn2 O1 Mn1 120.2(2) . . ?
Mn2 O1 Mn3 119.5(2) . . ?
Mn1 O1 Mn3 120.1(2) . . ?
C1 O2 Mn3 132.0(4) . . ?
C10 O3 Mn1 132.5(4) . . ?
C19 O4 Mn2 133.0(4) . . ?
C30 O6 Mn2 137.5(4) . . ?
C28 O7 Mn1 132.8(5) . . ?
C32 O8 Mn2 126.3(4) . . ?
C34 O9 Mn1 120.8(5) . . ?
C36 O10 Mn3 134.6(6) . . ?
O2 C1 C6 125.9(6) . . ?
O2 C1 C2 116.8(6) . . ?
C6 C1 C2 117.3(6) . . ?
C3 C2 C1 122.1(6) . . ?
C2 C3 C4 118.6(6) . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 Cl1 120.7(5) . . ?
C3 C4 Cl1 118.3(5) . . ?
C4 C5 C6 120.2(6) . . ?
C5 C6 C1 120.7(6) . . ?
C5 C6 C7 118.6(6) . . ?
C1 C6 C7 120.7(6) . . ?
N1 C7 C8 108.8(6) . . ?
N1 C7 C6 120.3(6) . . ?
C8 C7 C6 131.0(6) . . ?
C9 C8 C7 105.2(6) . . ?
N2 C9 C8 110.8(6) . . ?
O3 C10 C15 123.9(6) . . ?
O3 C10 C11 117.6(6) . . ?
C15 C10 C11 118.6(6) . . ?
C12 C11 C10 121.5(6) . . ?
C11 C12 C13 119.7(6) . . ?
C12 C13 C14 120.7(6) . . ?
C12 C13 Cl2 120.9(5) . . ?
C14 C13 Cl2 118.4(5) . . ?
C13 C14 C15 120.5(6) . . ?
C14 C15 C10 119.1(6) . . ?
C14 C15 C16 118.7(6) . . ?
C10 C15 C16 122.2(6) . . ?
N4 C16 C17 108.0(6) . . ?
N4 C16 C15 120.8(5) . . ?
C17 C16 C15 131.2(6) . . ?
C18 C17 C16 106.3(6) . . ?
N3 C18 C17 109.4(6) . . ?
O4 C19 C20 116.8(6) . . ?
O4 C19 C24 124.0(6) . . ?
C20 C19 C24 119.2(6) . . ?
C21 C20 C19 121.7(6) . . ?
C20 C21 C22 118.9(6) . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 Cl3 119.8(5) . . ?
C21 C22 Cl3 119.8(5) . . ?
C22 C23 C24 121.6(6) . . ?
C23 C24 C19 118.2(6) . . ?
C23 C24 C25 119.7(6) . . ?
C19 C24 C25 122.1(5) . . ?
N6 C25 C26 107.4(5) . . ?
N6 C25 C24 120.8(5) . . ?
C26 C25 C24 131.7(6) . . ?
C27 C26 C25 106.1(6) . . ?
N5 C27 C26 109.6(6) . . ?
O7 C28 C29 115.0(7) . . ?
O6 C30 O5 121.2(6) . . ?
O6 C30 C31 118.0(6) . . ?
O5 C30 C31 120.8(6) . . ?
O8 C32 C33 114.9(7) . . ?
O9 C34 C35 109.4(6) . . ?
C37 C36 O10 107.1(9) . . ?
C30 O5 Mn3 134.1(5) . 1_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B O6 0.85 2.15 2.677(7) 120.0 .
O7 H7B O10 0.85 2.40 3.174(9) 152.6 .
O8 H8B O9 0.85 2.35 3.157(7) 159.2 .
O8 H8B O5 0.85 2.57 3.095(8) 121.4 1_455
O9 H9B O5 0.85 1.93 2.728(7) 155.6 1_455
O10 H10B O6 0.85 2.08 2.923(7) 169.2 .

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.745
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.140