# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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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#  from this site to visualise CIF-encoded structures and 
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data_complex1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            {[Mn3L2(pbbm)]CH3CN}n
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H42 Mn3 N4 O12, C2 H3 N'
_chemical_formula_sum            'C63 H45 Mn3 N5 O12'
_chemical_formula_weight         1228.86

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   25.926(5)
_cell_length_b                   13.837(3)
_cell_length_c                   15.243(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5468.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10760
_cell_measurement_theta_min      1.6681
_cell_measurement_theta_max      27.8286

_exptl_crystal_description       leaf-shaped
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2516
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_T_max  0.8889
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            33237
_diffrn_reflns_av_R_equivalents  0.1279
_diffrn_reflns_av_sigmaI/netI    0.1484
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9322
_reflns_number_gt                7102
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0629P)²+0.0000P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         9322
_refine_ls_number_parameters     749
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.1754
_refine_ls_wR_factor_gt          0.1574
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.86198(5) 0.73765(8) 0.11564(8) 0.0253(3) Uani 1 1 d . . .
Mn2 Mn 0.92099(5) 0.81283(9) -0.07483(8) 0.0258(3) Uani 1 1 d . . .
Mn3 Mn 0.82050(5) 0.73243(10) -0.24751(9) 0.0332(3) Uani 1 1 d . . .
O1 O 0.8173(3) 0.8808(4) 0.1060(4) 0.0422(17) Uani 1 1 d . . .
O2 O 0.8962(3) 0.8751(4) 0.0528(4) 0.0368(16) Uani 1 1 d . . .
O3 O 0.9376(2) 0.6801(4) 0.1271(4) 0.0337(15) Uani 1 1 d . . .
O4 O 0.9726(2) 0.7279(4) 0.0015(4) 0.0348(15) Uani 1 1 d . . .
O5 O 0.8719(3) 0.9151(4) -0.1397(4) 0.0452(18) Uani 1 1 d . . .
O6 O 0.8044(3) 0.8730(4) -0.2228(4) 0.0471(19) Uani 1 1 d . . .
O7 O 0.8615(2) 0.7014(4) -0.0315(4) 0.0279(14) Uani 1 1 d . . .
O8 O 0.8113(3) 0.6484(4) -0.1396(4) 0.0400(17) Uani 1 1 d . . .
O9 O 0.9375(3) 0.7369(5) -0.1904(4) 0.058(2) Uani 1 1 d . . .
O10 O 0.8895(3) 0.7090(6) -0.3088(5) 0.063(2) Uani 1 1 d . . .
O11 O 0.7659(2) 0.6904(4) -0.3329(4) 0.0328(15) Uani 1 1 d . . .
O12 O 0.6901(2) 0.6251(4) -0.3742(4) 0.0376(16) Uani 1 1 d . . .
N1 N 0.8516(3) 0.7447(5) 0.2606(5) 0.0307(17) Uani 1 1 d . . .
N2 N 0.8083(3) 0.7663(6) 0.3873(5) 0.037(2) Uani 1 1 d . . .
N3 N 0.9590(3) 0.9821(7) 0.4960(5) 0.052(3) Uani 1 1 d . . .
N4 N 1.0138(3) 1.0779(5) 0.4244(6) 0.046(2) Uani 1 1 d . . .
N5 N 0.6113(8) 0.0855(14) 0.7671(14) 0.176(6) Uani 1 1 d U . .
C1 C 0.8554(4) 0.9228(6) 0.0716(5) 0.027(2) Uani 1 1 d . . .
C2 C 0.9759(4) 0.6933(6) 0.0779(6) 0.032(2) Uani 1 1 d . . .
C3 C 0.8334(4) 0.9327(7) -0.1845(6) 0.033(2) Uani 1 1 d . . .
C4 C 0.8383(3) 0.6355(6) -0.0715(6) 0.0291(19) Uani 1 1 d . . .
C5 C 0.9316(4) 0.7113(7) -0.2680(7) 0.036(2) Uani 1 1 d . . .
C6 C 0.8404(3) 0.5322(6) -0.0436(5) 0.0237(19) Uani 1 1 d . . .
C7 C 0.8021(4) 0.4662(5) -0.0665(6) 0.031(2) Uani 1 1 d . . .
H7 H 0.7735 0.4856 -0.0987 0.037 Uiso 1 1 calc R . .
C8 C 0.8077(3) 0.3698(6) -0.0398(5) 0.030(2) Uani 1 1 d . . .
H8 H 0.7820 0.3261 -0.0550 0.036 Uiso 1 1 calc R . .
C9 C 0.8487(3) 0.3367(6) 0.0073(6) 0.028(2) Uani 1 1 d . . .
C10 C 0.8867(3) 0.4038(6) 0.0311(5) 0.026(2) Uani 1 1 d . . .
C11 C 0.8813(4) 0.4986(6) 0.0051(6) 0.031(2) Uani 1 1 d . . .
H11 H 0.9068 0.5424 0.0213 0.037 Uiso 1 1 calc R . .
C12 C 0.9342(3) 0.3750(5) 0.0843(6) 0.027(2) Uani 1 1 d . . .
C13 C 0.9838(4) 0.3841(7) 0.0489(6) 0.040(2) Uani 1 1 d . . .
H13 H 0.9879 0.4087 -0.0074 0.048 Uiso 1 1 calc R . .
C14 C 1.0263(4) 0.3571(8) 0.0961(7) 0.052(3) Uani 1 1 d . . .
H14 H 1.0588 0.3635 0.0710 0.062 Uiso 1 1 calc R . .
C15 C 1.0221(4) 0.3203(6) 0.1814(6) 0.036(2) Uani 1 1 d . . .
C16 C 0.9734(4) 0.3148(8) 0.2187(7) 0.052(3) Uani 1 1 d . . .
H16 H 0.9700 0.2938 0.2763 0.062 Uiso 1 1 calc R . .
C17 C 0.9287(4) 0.3404(7) 0.1707(6) 0.044(3) Uani 1 1 d . . .
H17 H 0.8962 0.3344 0.1959 0.053 Uiso 1 1 calc R . .
C18 C 0.8514(3) 0.2295(6) 0.0262(5) 0.029(2) Uani 1 1 d . . .
C19 C 0.8069(4) 0.1792(6) 0.0440(6) 0.035(2) Uani 1 1 d . . .
H19 H 0.7755 0.2116 0.0479 0.042 Uiso 1 1 calc R . .
C20 C 0.8089(4) 0.0808(6) 0.0558(6) 0.038(2) Uani 1 1 d . . .
H20 H 0.7783 0.0476 0.0656 0.046 Uiso 1 1 calc R . .
C21 C 0.8547(4) 0.0288(6) 0.0538(5) 0.028(2) Uani 1 1 d . . .
C22 C 0.8985(3) 0.0817(6) 0.0362(6) 0.032(2) Uani 1 1 d . . .
H22 H 0.9299 0.0495 0.0347 0.038 Uiso 1 1 calc R . .
C23 C 0.8982(3) 0.1786(6) 0.0209(6) 0.036(2) Uani 1 1 d . . .
H23 H 0.9287 0.2107 0.0071 0.043 Uiso 1 1 calc R . .
C24 C 0.7350(4) 0.6192(6) -0.3414(5) 0.026(2) Uani 1 1 d . . .
C25 C 0.7530(3) 0.5199(5) -0.3129(6) 0.028(2) Uani 1 1 d . . .
C26 C 0.7163(4) 0.4556(7) -0.2830(6) 0.048(3) Uani 1 1 d . . .
H26 H 0.6818 0.4737 -0.2789 0.057 Uiso 1 1 calc R . .
C27 C 0.7320(3) 0.3630(6) -0.2592(6) 0.0314(19) Uani 1 1 d U . .
H27 H 0.7077 0.3201 -0.2370 0.038 Uiso 1 1 calc R . .
C28 C 0.7829(3) 0.3326(6) -0.2675(5) 0.0249(17) Uani 1 1 d U . .
C29 C 0.8186(3) 0.3984(6) -0.3016(5) 0.0274(17) Uani 1 1 d U . .
C30 C 0.8036(3) 0.4947(6) -0.3184(5) 0.0279(19) Uani 1 1 d U . .
H30 H 0.8282 0.5408 -0.3332 0.034 Uiso 1 1 calc R . .
C31 C 0.7965(3) 0.2295(6) -0.2458(5) 0.0236(18) Uani 1 1 d . . .
C32 C 0.7623(3) 0.1573(6) -0.2640(7) 0.045(3) Uani 1 1 d . . .
H32 H 0.7308 0.1723 -0.2899 0.053 Uiso 1 1 calc R . .
C33 C 0.7740(4) 0.0609(6) -0.2442(7) 0.043(2) Uani 1 1 d . . .
H33 H 0.7509 0.0122 -0.2592 0.051 Uiso 1 1 calc R . .
C34 C 0.8190(3) 0.0379(7) -0.2031(5) 0.030(2) Uani 1 1 d . . .
C35 C 0.8523(4) 0.1106(7) -0.1797(6) 0.039(2) Uani 1 1 d . . .
H35 H 0.8821 0.0957 -0.1487 0.046 Uiso 1 1 calc R . .
C36 C 0.8420(4) 0.2065(7) -0.2016(6) 0.037(2) Uani 1 1 d . . .
H36 H 0.8653 0.2549 -0.1868 0.045 Uiso 1 1 calc R . .
C37 C 0.8736(3) 0.3736(6) -0.3278(5) 0.030(2) Uani 1 1 d . . .
C38 C 0.9155(4) 0.4123(7) -0.2876(6) 0.037(2) Uani 1 1 d . . .
H38 H 0.9109 0.4540 -0.2404 0.044 Uiso 1 1 calc R . .
C39 C 0.9660(4) 0.3902(6) -0.3168(5) 0.033(2) Uani 1 1 d . . .
H39 H 0.9948 0.4143 -0.2876 0.040 Uiso 1 1 calc R . .
C40 C 0.9713(3) 0.3329(6) -0.3884(6) 0.028(2) Uani 1 1 d . . .
C41 C 0.9298(3) 0.2955(7) -0.4318(6) 0.035(2) Uani 1 1 d . . .
H41 H 0.9344 0.2587 -0.4823 0.042 Uiso 1 1 calc R . .
C42 C 0.8808(4) 0.3134(6) -0.3996(6) 0.038(2) Uani 1 1 d . . .
H42 H 0.8524 0.2847 -0.4262 0.045 Uiso 1 1 calc R . .
C43 C 0.8204(4) 0.7993(7) 0.3067(6) 0.037(2) Uani 1 1 d . . .
H43 H 0.8074 0.8573 0.2851 0.045 Uiso 1 1 calc R . .
C44 C 0.8635(3) 0.6682(7) 0.3199(6) 0.035(2) Uani 1 1 d . . .
C45 C 0.8942(5) 0.5868(7) 0.3092(7) 0.054(3) Uani 1 1 d . . .
H45 H 0.9127 0.5757 0.2579 0.065 Uiso 1 1 calc R . .
C46 C 0.8958(5) 0.5218(7) 0.3803(8) 0.058(3) Uani 1 1 d . . .
H46 H 0.9156 0.4660 0.3755 0.069 Uiso 1 1 calc R . .
C47 C 0.8690(5) 0.5384(10) 0.4565(7) 0.067(4) Uani 1 1 d . . .
H47 H 0.8720 0.4949 0.5027 0.080 Uiso 1 1 calc R . .
C48 C 0.8380(5) 0.6177(8) 0.4657(6) 0.055(3) Uani 1 1 d . . .
H48 H 0.8187 0.6270 0.5164 0.066 Uiso 1 1 calc R . .
C49 C 0.8362(4) 0.6825(8) 0.3990(6) 0.042(3) Uani 1 1 d . . .
C50 C 0.7766(4) 0.8146(8) 0.4544(6) 0.051(3) Uani 1 1 d . . .
H50A H 0.7545 0.7671 0.4823 0.061 Uiso 1 1 calc R . .
H50B H 0.7547 0.8621 0.4262 0.061 Uiso 1 1 calc R . .
C51 C 0.8085(4) 0.8637(8) 0.5231(6) 0.050(3) Uani 1 1 d . . .
H51A H 0.8342 0.8183 0.5441 0.059 Uiso 1 1 calc R . .
H51B H 0.7862 0.8797 0.5722 0.059 Uiso 1 1 calc R . .
C52 C 0.8361(5) 0.9562(8) 0.4933(7) 0.060(3) Uani 1 1 d . . .
H52A H 0.8567 0.9417 0.4418 0.072 Uiso 1 1 calc R . .
H52B H 0.8105 1.0038 0.4766 0.072 Uiso 1 1 calc R . .
C53 C 0.8710(6) 0.9994(10) 0.5632(8) 0.081(5) Uani 1 1 d . . .
H53A H 0.8546 0.9928 0.6201 0.098 Uiso 1 1 calc R . .
H53B H 0.8755 1.0678 0.5517 0.098 Uiso 1 1 calc R . .
C54 C 0.9249(5) 0.9493(10) 0.5656(7) 0.080(5) Uani 1 1 d . . .
H54A H 0.9410 0.9620 0.6219 0.096 Uiso 1 1 calc R . .
H54B H 0.9202 0.8799 0.5604 0.096 Uiso 1 1 calc R . .
C55 C 0.9853(5) 1.0667(8) 0.4966(7) 0.058(3) Uani 1 1 d . . .
H55 H 0.9836 1.1116 0.5418 0.070 Uiso 1 1 calc R . .
C56 C 0.9696(4) 0.9343(7) 0.4207(7) 0.046(3) Uani 1 1 d . . .
C57 C 0.9544(5) 0.8443(10) 0.3873(8) 0.074(4) Uani 1 1 d . . .
H57 H 0.9318 0.8039 0.4174 0.089 Uiso 1 1 calc R . .
C58 C 0.9750(5) 0.8192(9) 0.3065(9) 0.079(4) Uani 1 1 d . . .
H58 H 0.9668 0.7593 0.2825 0.095 Uiso 1 1 calc R . .
C59 C 1.0076(5) 0.8810(10) 0.2603(9) 0.101(6) Uani 1 1 d . . .
H59 H 1.0192 0.8629 0.2049 0.122 Uiso 1 1 calc R . .
C60 C 1.0230(4) 0.9686(8) 0.2951(8) 0.064(3) Uani 1 1 d . . .
H60 H 1.0454 1.0084 0.2640 0.077 Uiso 1 1 calc R . .
C61 C 1.0046(4) 0.9966(8) 0.3771(6) 0.041(2) Uani 1 1 d . . .
C62 C 0.6429(8) 0.1960(15) 0.8883(14) 0.158(7) Uani 1 1 d U . .
H62A H 0.6793 0.1830 0.8914 0.237 Uiso 1 1 calc R . .
H62B H 0.6274 0.1829 0.9442 0.237 Uiso 1 1 calc R . .
H62C H 0.6376 0.2626 0.8732 0.237 Uiso 1 1 calc R . .
C63 C 0.6242(9) 0.1469(18) 0.8351(17) 0.152(6) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O12 2.067(6) 4_655 ?
Mn1 O3 2.124(6) . ?
Mn1 N1 2.228(7) . ?
Mn1 O1 2.299(6) . ?
Mn1 O7 2.298(6) . ?
Mn1 O2 2.306(6) . ?
Mn2 O9 2.095(6) . ?
Mn2 O4 2.127(6) . ?
Mn2 O5 2.145(6) . ?
Mn2 O2 2.223(6) . ?
Mn2 N4 2.268(8) 2_774 ?
Mn2 O7 2.279(6) . ?
Mn3 O6 2.025(6) . ?
Mn3 O11 2.009(6) . ?
Mn3 O8 2.028(6) . ?
Mn3 O10 2.043(7) . ?
O1 C1 1.260(10) . ?
O2 C1 1.280(10) . ?
O3 C2 1.256(10) . ?
O4 C2 1.261(10) . ?
O5 C3 1.233(11) . ?
O6 C3 1.261(10) . ?
O7 C4 1.252(10) . ?
O8 C4 1.265(10) . ?
O9 C5 1.244(11) . ?
O10 C5 1.258(11) . ?
O11 C24 1.276(9) . ?
O12 C24 1.269(10) . ?
O12 Mn1 2.067(6) 4_654 ?
N1 C43 1.311(11) . ?
N1 C44 1.425(11) . ?
N2 C43 1.349(11) . ?
N2 C49 1.377(12) . ?
N2 C50 1.472(11) . ?
N3 C55 1.354(12) . ?
N3 C56 1.353(12) . ?
N3 C54 1.455(13) . ?
N4 C55 1.335(13) . ?
N4 C61 1.358(12) . ?
N4 Mn2 2.268(8) 2_775 ?
N5 C63 1.38(3) . ?
C1 C21 1.491(11) 1_565 ?
C2 C40 1.507(12) 2_765 ?
C3 C34 1.531(13) 1_565 ?
C4 C6 1.492(10) . ?
C5 C15 1.492(12) 2_764 ?
C6 C11 1.374(12) . ?
C6 C7 1.394(11) . ?
C7 C8 1.401(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.362(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(11) . ?
C9 C18 1.514(11) . ?
C10 C11 1.378(11) . ?
C10 C12 1.527(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(12) . ?
C12 C17 1.409(12) . ?
C13 C14 1.367(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(14) . ?
C15 C5 1.492(12) 2_765 ?
C16 C17 1.414(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.374(12) . ?
C18 C23 1.406(12) . ?
C19 C20 1.375(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(12) . ?
C21 C1 1.491(11) 1_545 ?
C22 C23 1.360(11) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.514(10) . ?
C25 C30 1.359(11) . ?
C25 C26 1.381(13) . ?
C26 C27 1.393(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.398(11) . ?
C28 C31 1.506(11) . ?
C29 C30 1.413(11) . ?
C29 C37 1.519(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(12) . ?
C31 C36 1.394(11) . ?
C32 C33 1.401(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(12) . ?
C34 C3 1.531(13) 1_545 ?
C35 C36 1.395(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.356(12) . ?
C37 C42 1.388(12) . ?
C38 C39 1.417(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.357(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.365(12) . ?
C40 C2 1.507(12) 2_764 ?
C41 C42 1.385(12) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.412(13) . ?
C44 C45 1.388(14) . ?
C45 C46 1.408(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.372(15) . ?
C46 H46 0.9300 . ?
C47 C48 1.367(15) . ?
C47 H47 0.9300 . ?
C48 C49 1.358(13) . ?
C48 H48 0.9300 . ?
C50 C51 1.496(13) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.536(13) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.519(16) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.561(18) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55 0.9300 . ?
C56 C61 1.417(13) . ?
C56 C57 1.403(14) . ?
C57 C58 1.386(16) . ?
C57 H57 0.9300 . ?
C58 C59 1.393(17) . ?
C58 H58 0.9300 . ?
C59 C60 1.382(14) . ?
C59 H59 0.9300 . ?
C60 C61 1.393(14) . ?
C60 H60 0.9300 . ?
C62 C63 1.16(3) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Mn1 O3 108.4(2) 4_655 . ?
O12 Mn1 N1 83.1(2) 4_655 . ?
O3 Mn1 N1 92.7(2) . . ?
O12 Mn1 O1 108.9(2) 4_655 . ?
O3 Mn1 O1 142.5(2) . . ?
N1 Mn1 O1 88.0(3) . . ?
O12 Mn1 O7 84.6(2) 4_655 . ?
O3 Mn1 O7 90.2(2) . . ?
N1 Mn1 O7 167.6(2) . . ?
O1 Mn1 O7 97.1(2) . . ?
O12 Mn1 O2 154.6(2) 4_655 . ?
O3 Mn1 O2 89.3(2) . . ?
N1 Mn1 O2 115.0(2) . . ?
O1 Mn1 O2 57.1(2) . . ?
O7 Mn1 O2 77.1(2) . . ?
O9 Mn2 O4 93.1(3) . . ?
O9 Mn2 O5 93.7(3) . . ?
O4 Mn2 O5 171.9(3) . . ?
O9 Mn2 O2 171.6(3) . . ?
O4 Mn2 O2 85.2(2) . . ?
O5 Mn2 O2 88.7(2) . . ?
O9 Mn2 N4 100.2(3) . 2_774 ?
O4 Mn2 N4 84.4(3) . 2_774 ?
O5 Mn2 N4 90.0(3) . 2_774 ?
O2 Mn2 N4 87.8(3) . 2_774 ?
O9 Mn2 O7 92.5(3) . . ?
O4 Mn2 O7 83.8(2) . . ?
O5 Mn2 O7 100.3(2) . . ?
O2 Mn2 O7 79.2(2) . . ?
N4 Mn2 O7 163.2(3) 2_774 . ?
O6 Mn3 O11 104.7(2) . . ?
O6 Mn3 O8 112.0(3) . . ?
O11 Mn3 O8 106.0(2) . . ?
O6 Mn3 O10 114.7(3) . . ?
O11 Mn3 O10 105.9(3) . . ?
O8 Mn3 O10 112.5(3) . . ?
C1 O1 Mn1 91.7(5) . . ?
C1 O2 Mn2 129.4(5) . . ?
C1 O2 Mn1 90.9(5) . . ?
Mn2 O2 Mn1 98.9(2) . . ?
C2 O3 Mn1 128.7(6) . . ?
C2 O4 Mn2 139.3(6) . . ?
C3 O5 Mn2 150.0(6) . . ?
C3 O6 Mn3 126.3(6) . . ?
C4 O7 Mn2 132.7(6) . . ?
C4 O7 Mn1 129.6(6) . . ?
Mn2 O7 Mn1 97.6(2) . . ?
C4 O8 Mn3 132.9(6) . . ?
C5 O9 Mn2 156.5(7) . . ?
C5 O10 Mn3 122.0(7) . . ?
C24 O11 Mn3 137.0(5) . . ?
C24 O12 Mn1 132.6(5) . 4_654 ?
C43 N1 C44 102.9(8) . . ?
C43 N1 Mn1 129.1(6) . . ?
C44 N1 Mn1 124.7(6) . . ?
C43 N2 C49 106.3(8) . . ?
C43 N2 C50 127.5(8) . . ?
C49 N2 C50 125.8(8) . . ?
C55 N3 C56 109.0(8) . . ?
C55 N3 C54 124.9(9) . . ?
C56 N3 C54 126.1(9) . . ?
C55 N4 C61 104.1(9) . . ?
C55 N4 Mn2 119.1(7) . 2_775 ?
C61 N4 Mn2 133.4(7) . 2_775 ?
O1 C1 O2 120.2(8) . . ?
O1 C1 C21 121.3(8) . 1_565 ?
O2 C1 C21 118.5(8) . 1_565 ?
O3 C2 O4 123.5(9) . . ?
O3 C2 C40 118.6(8) . 2_765 ?
O4 C2 C40 117.9(8) . 2_765 ?
O5 C3 O6 127.6(9) . . ?
O5 C3 C34 119.2(8) . 1_565 ?
O6 C3 C34 113.0(8) . 1_565 ?
O7 C4 O8 124.3(7) . . ?
O7 C4 C6 122.7(8) . . ?
O8 C4 C6 113.0(8) . . ?
O9 C5 O10 125.7(9) . . ?
O9 C5 C15 118.4(9) . 2_764 ?
O10 C5 C15 115.8(9) . 2_764 ?
C11 C6 C7 117.6(7) . . ?
C11 C6 C4 120.5(8) . . ?
C7 C6 C4 122.0(8) . . ?
C6 C7 C8 118.5(8) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 123.6(8) . . ?
C9 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C8 C9 C10 117.5(7) . . ?
C8 C9 C18 117.7(8) . . ?
C10 C9 C18 124.7(7) . . ?
C11 C10 C9 119.1(8) . . ?
C11 C10 C12 118.9(7) . . ?
C9 C10 C12 122.0(7) . . ?
C6 C11 C10 123.7(8) . . ?
C6 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C13 C12 C17 118.8(9) . . ?
C13 C12 C10 120.8(8) . . ?
C17 C12 C10 120.3(9) . . ?
C14 C13 C12 120.8(9) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.7(10) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 118.1(9) . . ?
C16 C15 C5 120.3(9) . 2_765 ?
C14 C15 C5 121.6(9) . 2_765 ?
C15 C16 C17 121.3(9) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 119.2(10) . . ?
C16 C17 H17 120.4 . . ?
C12 C17 H17 120.4 . . ?
C19 C18 C23 118.9(8) . . ?
C19 C18 C9 119.7(8) . . ?
C23 C18 C9 121.3(8) . . ?
C18 C19 C20 119.7(9) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 122.9(9) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C22 C21 C20 115.7(8) . . ?
C22 C21 C1 123.2(8) . 1_545 ?
C20 C21 C1 121.1(8) . 1_545 ?
C23 C22 C21 123.6(8) . . ?
C23 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
C22 C23 C18 119.2(8) . . ?
C22 C23 H23 120.4 . . ?
C18 C23 H23 120.4 . . ?
O11 C24 O12 124.4(7) . . ?
O11 C24 C25 118.5(8) . . ?
O12 C24 C25 117.0(7) . . ?
C30 C25 C26 121.4(8) . . ?
C30 C25 C24 120.8(8) . . ?
C26 C25 C24 117.8(8) . . ?
C25 C26 C27 118.5(9) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C28 C27 C26 122.1(8) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C29 C28 C27 117.8(8) . . ?
C29 C28 C31 122.9(7) . . ?
C27 C28 C31 119.2(7) . . ?
C28 C29 C30 119.9(8) . . ?
C28 C29 C37 124.9(8) . . ?
C30 C29 C37 115.1(8) . . ?
C25 C30 C29 119.8(8) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C36 118.7(8) . . ?
C32 C31 C28 119.8(7) . . ?
C36 C31 C28 121.4(8) . . ?
C31 C32 C33 120.9(8) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.4(9) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.2(9) . . ?
C33 C34 C3 121.1(8) . 1_545 ?
C35 C34 C3 119.7(8) . 1_545 ?
C36 C35 C34 121.0(9) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 119.7(9) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C38 C37 C42 119.1(9) . . ?
C38 C37 C29 122.9(8) . . ?
C42 C37 C29 117.9(8) . . ?
C37 C38 C39 120.9(9) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 118.2(9) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C41 C40 C39 122.1(8) . . ?
C41 C40 C2 117.4(8) . 2_764 ?
C39 C40 C2 120.5(8) . 2_764 ?
C40 C41 C42 118.9(8) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C37 120.7(8) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
N1 C43 N2 115.8(8) . . ?
N1 C43 H43 122.1 . . ?
N2 C43 H43 122.1 . . ?
C49 C44 C45 120.1(9) . . ?
C49 C44 N1 109.1(8) . . ?
C45 C44 N1 130.7(9) . . ?
C46 C45 C44 116.4(10) . . ?
C46 C45 H45 121.8 . . ?
C44 C45 H45 121.8 . . ?
C45 C46 C47 122.0(11) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C48 C47 C46 121.2(10) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C49 C48 C47 118.3(10) . . ?
C49 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
C44 C49 C48 122.0(10) . . ?
C44 C49 N2 105.8(8) . . ?
C48 C49 N2 132.1(9) . . ?
N2 C50 C51 112.7(9) . . ?
N2 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
N2 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 C52 115.4(9) . . ?
C50 C51 H51A 108.4 . . ?
C52 C51 H51A 108.4 . . ?
C50 C51 H51B 108.4 . . ?
C52 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
C53 C52 C51 113.5(9) . . ?
C53 C52 H52A 108.9 . . ?
C51 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 C54 111.9(9) . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
N3 C54 C53 112.8(11) . . ?
N3 C54 H54A 109.0 . . ?
C53 C54 H54A 109.0 . . ?
N3 C54 H54B 109.0 . . ?
C53 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
N4 C55 N3 112.0(9) . . ?
N4 C55 H55 124.0 . . ?
N3 C55 H55 124.0 . . ?
N3 C56 C61 103.3(8) . . ?
N3 C56 C57 133.3(10) . . ?
C61 C56 C57 123.3(10) . . ?
C58 C57 C56 115.9(11) . . ?
C58 C57 H57 122.1 . . ?
C56 C57 H57 122.1 . . ?
C57 C58 C59 122.0(11) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 H58 119.0 . . ?
C58 C59 C60 121.3(12) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C59 119.3(11) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
N4 C61 C56 111.6(8) . . ?
N4 C61 C60 130.3(10) . . ?
C56 C61 C60 118.1(10) . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C62 C63 N5 169(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 Mn1 O1 C1 -158.7(5) 4_655 . . . ?
O3 Mn1 O1 C1 27.6(7) . . . . ?
N1 Mn1 O1 C1 119.3(5) . . . . ?
O7 Mn1 O1 C1 -72.0(5) . . . . ?
O2 Mn1 O1 C1 -2.4(5) . . . . ?
O9 Mn2 O2 C1 -84(2) . . . . ?
O4 Mn2 O2 C1 -162.8(8) . . . . ?
O5 Mn2 O2 C1 22.6(7) . . . . ?
N4 Mn2 O2 C1 112.7(8) 2_774 . . . ?
O7 Mn2 O2 C1 -78.1(7) . . . . ?
O9 Mn2 O2 Mn1 15(2) . . . . ?
O4 Mn2 O2 Mn1 -64.2(3) . . . . ?
O5 Mn2 O2 Mn1 121.1(3) . . . . ?
N4 Mn2 O2 Mn1 -148.8(3) 2_774 . . . ?
O7 Mn2 O2 Mn1 20.4(2) . . . . ?
O12 Mn1 O2 C1 64.9(7) 4_655 . . . ?
O3 Mn1 O2 C1 -159.9(5) . . . . ?
N1 Mn1 O2 C1 -67.3(5) . . . . ?
O1 Mn1 O2 C1 2.4(5) . . . . ?
O7 Mn1 O2 C1 109.8(5) . . . . ?
O12 Mn1 O2 Mn2 -65.2(6) 4_655 . . . ?
O3 Mn1 O2 Mn2 70.0(2) . . . . ?
N1 Mn1 O2 Mn2 162.6(2) . . . . ?
O1 Mn1 O2 Mn2 -127.8(3) . . . . ?
O7 Mn1 O2 Mn2 -20.4(2) . . . . ?
O12 Mn1 O3 C2 129.6(7) 4_655 . . . ?
N1 Mn1 O3 C2 -146.8(7) . . . . ?
O1 Mn1 O3 C2 -56.7(9) . . . . ?
O7 Mn1 O3 C2 45.3(7) . . . . ?
O2 Mn1 O3 C2 -31.8(7) . . . . ?
O9 Mn2 O4 C2 -144.4(9) . . . . ?
O5 Mn2 O4 C2 69(2) . . . . ?
O2 Mn2 O4 C2 27.4(9) . . . . ?
N4 Mn2 O4 C2 115.7(9) 2_774 . . . ?
O7 Mn2 O4 C2 -52.2(9) . . . . ?
O9 Mn2 O5 C3 59.2(14) . . . . ?
O4 Mn2 O5 C3 -154.0(16) . . . . ?
O2 Mn2 O5 C3 -112.7(13) . . . . ?
N4 Mn2 O5 C3 159.5(13) 2_774 . . . ?
O7 Mn2 O5 C3 -33.9(14) . . . . ?
O11 Mn3 O6 C3 -167.3(7) . . . . ?
O8 Mn3 O6 C3 78.2(8) . . . . ?
O10 Mn3 O6 C3 -51.7(8) . . . . ?
O9 Mn2 O7 C4 -16.2(8) . . . . ?
O4 Mn2 O7 C4 -109.1(7) . . . . ?
O5 Mn2 O7 C4 77.9(7) . . . . ?
O2 Mn2 O7 C4 164.6(8) . . . . ?
N4 Mn2 O7 C4 -155.2(9) 2_774 . . . ?
O9 Mn2 O7 Mn1 158.8(3) . . . . ?
O4 Mn2 O7 Mn1 65.9(2) . . . . ?
O5 Mn2 O7 Mn1 -107.0(2) . . . . ?
O2 Mn2 O7 Mn1 -20.4(2) . . . . ?
N4 Mn2 O7 Mn1 19.9(10) 2_774 . . . ?
O12 Mn1 O7 C4 -2.6(7) 4_655 . . . ?
O3 Mn1 O7 C4 105.8(7) . . . . ?
N1 Mn1 O7 C4 2.5(16) . . . . ?
O1 Mn1 O7 C4 -111.1(7) . . . . ?
O2 Mn1 O7 C4 -165.0(7) . . . . ?
O12 Mn1 O7 Mn2 -177.9(3) 4_655 . . . ?
O3 Mn1 O7 Mn2 -69.5(2) . . . . ?
N1 Mn1 O7 Mn2 -172.8(11) . . . . ?
O1 Mn1 O7 Mn2 73.6(2) . . . . ?
O2 Mn1 O7 Mn2 19.8(2) . . . . ?
O6 Mn3 O8 C4 -76.5(8) . . . . ?
O11 Mn3 O8 C4 169.9(8) . . . . ?
O10 Mn3 O8 C4 54.5(8) . . . . ?
O4 Mn2 O9 C5 168.2(19) . . . . ?
O5 Mn2 O9 C5 -16.2(19) . . . . ?
O2 Mn2 O9 C5 90(3) . . . . ?
N4 Mn2 O9 C5 -106.9(19) 2_774 . . . ?
O7 Mn2 O9 C5 84.2(19) . . . . ?
O6 Mn3 O10 C5 78.1(8) . . . . ?
O11 Mn3 O10 C5 -167.0(8) . . . . ?
O8 Mn3 O10 C5 -51.5(9) . . . . ?
O6 Mn3 O11 C24 -132.5(8) . . . . ?
O8 Mn3 O11 C24 -13.9(9) . . . . ?
O10 Mn3 O11 C24 105.9(9) . . . . ?
O12 Mn1 N1 C43 -95.0(8) 4_655 . . . ?
O3 Mn1 N1 C43 156.8(8) . . . . ?
O1 Mn1 N1 C43 14.4(8) . . . . ?
O7 Mn1 N1 C43 -100.1(13) . . . . ?
O2 Mn1 N1 C43 66.3(8) . . . . ?
O12 Mn1 N1 C44 61.0(7) 4_655 . . . ?
O3 Mn1 N1 C44 -47.2(7) . . . . ?
O1 Mn1 N1 C44 170.3(7) . . . . ?
O7 Mn1 N1 C44 55.9(15) . . . . ?
O2 Mn1 N1 C44 -137.7(6) . . . . ?
Mn1 O1 C1 O2 4.2(8) . . . . ?
Mn1 O1 C1 C21 -174.2(7) . . . 1_565 ?
Mn2 O2 C1 O1 98.1(9) . . . . ?
Mn1 O2 C1 O1 -4.2(8) . . . . ?
Mn2 O2 C1 C21 -83.5(9) . . . 1_565 ?
Mn1 O2 C1 C21 174.2(6) . . . 1_565 ?
Mn1 O3 C2 O4 -15.7(13) . . . . ?
Mn1 O3 C2 C40 163.8(5) . . . 2_765 ?
Mn2 O4 C2 O3 21.1(15) . . . . ?
Mn2 O4 C2 C40 -158.4(6) . . . 2_765 ?
Mn2 O5 C3 O6 -9(2) . . . . ?
Mn2 O5 C3 C34 175.7(8) . . . 1_565 ?
Mn3 O6 C3 O5 -15.5(15) . . . . ?
Mn3 O6 C3 C34 160.4(6) . . . 1_565 ?
Mn2 O7 C4 O8 -55.9(12) . . . . ?
Mn1 O7 C4 O8 130.5(8) . . . . ?
Mn2 O7 C4 C6 123.2(8) . . . . ?
Mn1 O7 C4 C6 -50.4(11) . . . . ?
Mn3 O8 C4 O7 40.0(13) . . . . ?
Mn3 O8 C4 C6 -139.1(7) . . . . ?
Mn2 O9 C5 O10 -28(3) . . . . ?
Mn2 O9 C5 C15 151.9(14) . . . 2_764 ?
Mn3 O10 C5 O9 -7.8(15) . . . . ?
Mn3 O10 C5 C15 172.0(6) . . . 2_764 ?
O7 C4 C6 C11 -24.2(13) . . . . ?
O8 C4 C6 C11 155.0(8) . . . . ?
O7 C4 C6 C7 156.9(8) . . . . ?
O8 C4 C6 C7 -23.9(12) . . . . ?
C11 C6 C7 C8 -0.8(13) . . . . ?
C4 C6 C7 C8 178.2(8) . . . . ?
C6 C7 C8 C9 -0.2(14) . . . . ?
C7 C8 C9 C10 1.1(13) . . . . ?
C7 C8 C9 C18 -175.9(8) . . . . ?
C8 C9 C10 C11 -1.0(13) . . . . ?
C18 C9 C10 C11 175.8(8) . . . . ?
C8 C9 C10 C12 179.7(8) . . . . ?
C18 C9 C10 C12 -3.6(14) . . . . ?
C7 C6 C11 C10 0.9(13) . . . . ?
C4 C6 C11 C10 -178.1(8) . . . . ?
C9 C10 C11 C6 0.0(14) . . . . ?
C12 C10 C11 C6 179.4(8) . . . . ?
C11 C10 C12 C13 -62.2(11) . . . . ?
C9 C10 C12 C13 117.2(10) . . . . ?
C11 C10 C12 C17 116.7(10) . . . . ?
C9 C10 C12 C17 -63.9(12) . . . . ?
C17 C12 C13 C14 1.9(14) . . . . ?
C10 C12 C13 C14 -179.2(9) . . . . ?
C12 C13 C14 C15 -0.4(16) . . . . ?
C13 C14 C15 C16 -2.3(16) . . . . ?
C13 C14 C15 C5 178.5(10) . . . 2_765 ?
C14 C15 C16 C17 3.5(16) . . . . ?
C5 C15 C16 C17 -177.3(9) 2_765 . . . ?
C15 C16 C17 C12 -2.0(16) . . . . ?
C13 C12 C17 C16 -0.7(13) . . . . ?
C10 C12 C17 C16 -179.6(8) . . . . ?
C8 C9 C18 C19 -37.2(12) . . . . ?
C10 C9 C18 C19 146.1(9) . . . . ?
C8 C9 C18 C23 138.9(9) . . . . ?
C10 C9 C18 C23 -37.8(13) . . . . ?
C23 C18 C19 C20 -0.2(13) . . . . ?
C9 C18 C19 C20 176.0(8) . . . . ?
C18 C19 C20 C21 2.3(14) . . . . ?
C19 C20 C21 C22 -2.0(13) . . . . ?
C19 C20 C21 C1 176.8(8) . . . 1_545 ?
C20 C21 C22 C23 -0.4(13) . . . . ?
C1 C21 C22 C23 -179.2(8) 1_545 . . . ?
C21 C22 C23 C18 2.4(14) . . . . ?
C19 C18 C23 C22 -2.1(13) . . . . ?
C9 C18 C23 C22 -178.2(8) . . . . ?
Mn3 O11 C24 O12 146.5(7) . . . . ?
Mn3 O11 C24 C25 -35.2(13) . . . . ?
Mn1 O12 C24 O11 -25.7(13) 4_654 . . . ?
Mn1 O12 C24 C25 156.0(6) 4_654 . . . ?
O11 C24 C25 C30 -31.1(12) . . . . ?
O12 C24 C25 C30 147.3(8) . . . . ?
O11 C24 C25 C26 150.2(8) . . . . ?
O12 C24 C25 C26 -31.4(12) . . . . ?
C30 C25 C26 C27 -0.6(14) . . . . ?
C24 C25 C26 C27 178.0(8) . . . . ?
C25 C26 C27 C28 -2.4(14) . . . . ?
C26 C27 C28 C29 -0.4(13) . . . . ?
C26 C27 C28 C31 -176.2(8) . . . . ?
C27 C28 C29 C30 6.0(12) . . . . ?
C31 C28 C29 C30 -178.4(8) . . . . ?
C27 C28 C29 C37 -170.5(8) . . . . ?
C31 C28 C29 C37 5.2(13) . . . . ?
C26 C25 C30 C29 6.2(13) . . . . ?
C24 C25 C30 C29 -172.4(8) . . . . ?
C28 C29 C30 C25 -8.9(12) . . . . ?
C37 C29 C30 C25 167.9(7) . . . . ?
C29 C28 C31 C32 -140.4(9) . . . . ?
C27 C28 C31 C32 35.2(12) . . . . ?
C29 C28 C31 C36 44.2(12) . . . . ?
C27 C28 C31 C36 -140.2(9) . . . . ?
C36 C31 C32 C33 -4.3(15) . . . . ?
C28 C31 C32 C33 -179.8(8) . . . . ?
C31 C32 C33 C34 2.6(16) . . . . ?
C32 C33 C34 C35 1.3(15) . . . . ?
C32 C33 C34 C3 -177.4(9) . . . 1_545 ?
C33 C34 C35 C36 -3.5(14) . . . . ?
C3 C34 C35 C36 175.2(8) 1_545 . . . ?
C34 C35 C36 C31 1.8(14) . . . . ?
C32 C31 C36 C35 2.1(14) . . . . ?
C28 C31 C36 C35 177.5(8) . . . . ?
C28 C29 C37 C38 -116.6(10) . . . . ?
C30 C29 C37 C38 66.8(11) . . . . ?
C28 C29 C37 C42 67.5(11) . . . . ?
C30 C29 C37 C42 -109.1(9) . . . . ?
C42 C37 C38 C39 -1.5(14) . . . . ?
C29 C37 C38 C39 -177.3(8) . . . . ?
C37 C38 C39 C40 3.0(14) . . . . ?
C38 C39 C40 C41 -0.9(14) . . . . ?
C38 C39 C40 C2 -179.8(8) . . . 2_764 ?
C39 C40 C41 C42 -2.8(14) . . . . ?
C2 C40 C41 C42 176.2(8) 2_764 . . . ?
C40 C41 C42 C37 4.4(14) . . . . ?
C38 C37 C42 C41 -2.3(14) . . . . ?
C29 C37 C42 C41 173.8(9) . . . . ?
C44 N1 C43 N2 -3.0(11) . . . . ?
Mn1 N1 C43 N2 156.9(6) . . . . ?
C49 N2 C43 N1 3.2(12) . . . . ?
C50 N2 C43 N1 176.5(9) . . . . ?
C43 N1 C44 C49 1.7(10) . . . . ?
Mn1 N1 C44 C49 -159.4(6) . . . . ?
C43 N1 C44 C45 179.0(11) . . . . ?
Mn1 N1 C44 C45 17.9(14) . . . . ?
C49 C44 C45 C46 0.3(15) . . . . ?
N1 C44 C45 C46 -176.7(9) . . . . ?
C44 C45 C46 C47 -0.7(17) . . . . ?
C45 C46 C47 C48 2(2) . . . . ?
C46 C47 C48 C49 -3.1(19) . . . . ?
C45 C44 C49 C48 -1.3(16) . . . . ?
N1 C44 C49 C48 176.3(9) . . . . ?
C45 C44 C49 N2 -177.6(9) . . . . ?
N1 C44 C49 N2 0.0(11) . . . . ?
C47 C48 C49 C44 2.6(17) . . . . ?
C47 C48 C49 N2 177.8(11) . . . . ?
C43 N2 C49 C44 -1.7(11) . . . . ?
C50 N2 C49 C44 -175.2(9) . . . . ?
C43 N2 C49 C48 -177.5(11) . . . . ?
C50 N2 C49 C48 9.0(18) . . . . ?
C43 N2 C50 C51 -99.5(11) . . . . ?
C49 N2 C50 C51 72.6(13) . . . . ?
N2 C50 C51 C52 72.4(12) . . . . ?
C50 C51 C52 C53 -175.8(10) . . . . ?
C51 C52 C53 C54 82.7(12) . . . . ?
C55 N3 C54 C53 78.1(14) . . . . ?
C56 N3 C54 C53 -101.7(14) . . . . ?
C52 C53 C54 N3 78.4(12) . . . . ?
C61 N4 C55 N3 0.1(13) . . . . ?
Mn2 N4 C55 N3 -161.7(7) 2_775 . . . ?
C56 N3 C55 N4 -0.4(14) . . . . ?
C54 N3 C55 N4 179.7(11) . . . . ?
C55 N3 C56 C61 0.5(12) . . . . ?
C54 N3 C56 C61 -179.6(11) . . . . ?
C55 N3 C56 C57 178.3(13) . . . . ?
C54 N3 C56 C57 -2(2) . . . . ?
N3 C56 C57 C58 -178.5(13) . . . . ?
C61 C56 C57 C58 -1.1(19) . . . . ?
C56 C57 C58 C59 -2(2) . . . . ?
C57 C58 C59 C60 3(2) . . . . ?
C58 C59 C60 C61 -1(2) . . . . ?
C55 N4 C61 C56 0.2(12) . . . . ?
Mn2 N4 C61 C56 158.1(7) 2_775 . . . ?
C55 N4 C61 C60 178.7(12) . . . . ?
Mn2 N4 C61 C60 -23.3(17) 2_775 . . . ?
N3 C56 C61 N4 -0.4(12) . . . . ?
C57 C56 C61 N4 -178.5(11) . . . . ?
N3 C56 C61 C60 -179.1(10) . . . . ?
C57 C56 C61 C60 2.8(17) . . . . ?
C59 C60 C61 N4 -179.8(13) . . . . ?
C59 C60 C61 C56 -1.4(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 996998'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Mn3L2(CH3CN)2]n'
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H28 Mn3 N2 O12'
_chemical_formula_sum            'C46 H28 Mn3 N2 O12'
_chemical_formula_weight         965.52

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8451(18)
_cell_length_b                   10.334(2)
_cell_length_c                   11.762(2)
_cell_angle_alpha                77.05(3)
_cell_angle_beta                 81.50(3)
_cell_angle_gamma                75.82(3)
_cell_volume                     1011.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3059
_cell_measurement_theta_min      1.7850
_cell_measurement_theta_max      27.9083

_exptl_crystal_description       Strip-shaped
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             489
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_T_max  0.8654
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            8557
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3535
_reflns_number_gt                2929
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0655P)²+1.7532P] where P=(Fo²+2Fc²)/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         3535
_refine_ls_number_parameters     287
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      1.034
_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 1.0000 0.5000 0.0000 0.0247(2) Uani 1 2 d S . .
Mn2 Mn 1.30125(7) 0.56650(6) 0.09411(5) 0.0276(2) Uani 1 1 d . . .
O1 O 1.1729(4) 0.6179(4) 0.2652(3) 0.0406(8) Uani 1 1 d . . .
O2 O 1.0365(3) 0.6032(3) 0.1297(2) 0.0349(7) Uani 1 1 d . . .
O3 O 0.3233(4) 1.3565(3) 0.1483(3) 0.0442(8) Uani 1 1 d . . .
O4 O 0.1223(4) 1.3063(3) 0.0856(3) 0.0382(8) Uani 1 1 d . . .
O5 O 0.2255(3) 0.5665(3) 0.9212(2) 0.0327(7) Uani 1 1 d . . .
O6 O 0.4676(3) 0.4633(3) 0.8749(3) 0.0375(8) Uani 1 1 d . . .
N1 N 1.3004(7) 0.7835(5) 0.0216(5) 0.0747(15) Uani 1 1 d U . .
C1 C 1.0442(5) 0.6227(4) 0.2321(4) 0.0292(9) Uani 1 1 d . . .
C2 C 0.8960(5) 0.6525(4) 0.3092(3) 0.0255(9) Uani 1 1 d . . .
C3 C 0.8995(5) 0.6548(5) 0.4264(4) 0.0309(10) Uani 1 1 d . . .
H3 H 0.9944 0.6434 0.4565 0.037 Uiso 1 1 calc R . .
C4 C 0.7597(5) 0.6742(4) 0.4981(3) 0.0291(9) Uani 1 1 d . . .
H4 H 0.7619 0.6772 0.5763 0.035 Uiso 1 1 calc R . .
C5 C 0.6164(5) 0.6893(4) 0.4557(3) 0.0240(9) Uani 1 1 d . . .
C6 C 0.6147(5) 0.6891(4) 0.3378(3) 0.0257(9) Uani 1 1 d . . .
H6 H 0.5197 0.7018 0.3072 0.031 Uiso 1 1 calc R . .
C7 C 0.7532(5) 0.6701(4) 0.2656(3) 0.0250(9) Uani 1 1 d . . .
H7 H 0.7508 0.6691 0.1870 0.030 Uiso 1 1 calc R . .
C8 C 0.4693(5) 0.7029(4) 0.5362(3) 0.0243(9) Uani 1 1 d . . .
C9 C 0.4691(5) 0.6189(4) 0.6456(3) 0.0244(9) Uani 1 1 d . . .
H9 H 0.5603 0.5555 0.6660 0.029 Uiso 1 1 calc R . .
C10 C 0.3364(5) 0.6264(4) 0.7260(3) 0.0251(9) Uani 1 1 d . . .
C11 C 0.3447(5) 0.5450(4) 0.8483(3) 0.0245(9) Uani 1 1 d . . .
C12 C 0.1990(5) 0.7146(5) 0.6928(4) 0.0383(11) Uani 1 1 d . . .
H12 H 0.1082 0.7176 0.7443 0.046 Uiso 1 1 calc R . .
C13 C 0.1957(5) 0.7979(5) 0.5841(4) 0.0417(12) Uani 1 1 d . . .
H13 H 0.1018 0.8563 0.5628 0.050 Uiso 1 1 calc R . .
C14 C 0.3301(5) 0.7972(4) 0.5043(4) 0.0293(9) Uani 1 1 d . . .
C15 C 0.3193(5) 0.9061(4) 0.3972(3) 0.0262(9) Uani 1 1 d . . .
C16 C 0.4284(5) 0.9875(4) 0.3685(3) 0.0277(9) Uani 1 1 d . . .
H16 H 0.5184 0.9634 0.4075 0.033 Uiso 1 1 calc R . .
C17 C 0.4047(5) 1.1032(4) 0.2834(3) 0.0288(9) Uani 1 1 d . . .
H17 H 0.4786 1.1569 0.2656 0.035 Uiso 1 1 calc R . .
C18 C 0.2723(5) 1.1412(4) 0.2235(3) 0.0273(9) Uani 1 1 d . . .
C19 C 0.1688(5) 1.0541(4) 0.2467(4) 0.0325(10) Uani 1 1 d . . .
H19 H 0.0833 1.0744 0.2034 0.039 Uiso 1 1 calc R . .
C20 C 0.1913(5) 0.9390(4) 0.3324(4) 0.0326(10) Uani 1 1 d . . .
H20 H 0.1204 0.8826 0.3472 0.039 Uiso 1 1 calc R . .
C21 C 0.2376(5) 1.2783(4) 0.1445(4) 0.0292(10) Uani 1 1 d . . .
C22 C 1.2842(12) 0.8921(8) -0.0188(7) 0.107(3) Uani 1 1 d U . .
C23 C 1.2492(15) 1.0391(9) -0.0749(10) 0.158(4) Uani 1 1 d U . .
H23A H 1.2296 1.0486 -0.1548 0.237 Uiso 1 1 calc R . .
H23B H 1.3371 1.0774 -0.0730 0.237 Uiso 1 1 calc R . .
H23C H 1.1584 1.0861 -0.0332 0.237 Uiso 1 1 calc R . .


_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 O4 2.133(3) 1_645 ?
Mn1 O4 2.133(3) 2_675 ?
Mn1 O2 2.148(3) . ?
Mn1 O2 2.148(3) 2_765 ?
Mn1 O5 2.269(3) 1_654 ?
Mn1 O5 2.269(3) 2_666 ?
Mn2 O6 2.066(3) 2_766 ?
Mn2 O3 2.089(3) 1_645 ?
Mn2 N1 2.211(5) . ?
Mn2 O5 2.233(3) 1_654 ?
Mn2 O1 2.265(3) . ?
Mn2 O2 2.269(3) . ?
O1 C1 1.243(5) . ?
O2 C1 1.279(5) . ?
O3 C21 1.248(5) . ?
O3 Mn2 2.089(3) 1_465 ?
O4 C21 1.257(5) . ?
O4 Mn1 2.133(3) 1_465 ?
O5 C11 1.264(5) . ?
O5 Mn2 2.233(3) 1_456 ?
O5 Mn1 2.269(3) 1_456 ?
O6 C11 1.235(5) . ?
O6 Mn2 2.066(3) 2_766 ?
N1 C22 1.099(9) . ?
C1 C2 1.487(6) . ?
C2 C7 1.388(6) . ?
C2 C3 1.390(6) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(6) . ?
C5 C8 1.489(5) . ?
C6 C7 1.382(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.381(5) . ?
C8 C14 1.411(6) . ?
C9 C10 1.393(6) . ?
C9 H9 0.9300 . ?
C10 C12 1.378(6) . ?
C10 C11 1.497(5) . ?
C12 C13 1.372(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.486(5) . ?
C15 C20 1.389(6) . ?
C15 C16 1.388(6) . ?
C16 C17 1.371(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(6) . ?
C18 C21 1.499(6) . ?
C19 C20 1.370(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C23 1.490(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mn1 O4 180.0 1_645 2_675 ?
O4 Mn1 O2 93.47(12) 1_645 . ?
O4 Mn1 O2 86.53(12) 2_675 . ?
O4 Mn1 O2 86.53(12) 1_645 2_765 ?
O4 Mn1 O2 93.47(12) 2_675 2_765 ?
O2 Mn1 O2 180.00(13) . 2_765 ?
O4 Mn1 O5 92.71(12) 1_645 1_654 ?
O4 Mn1 O5 87.29(12) 2_675 1_654 ?
O2 Mn1 O5 78.68(11) . 1_654 ?
O2 Mn1 O5 101.32(11) 2_765 1_654 ?
O4 Mn1 O5 87.29(12) 1_645 2_666 ?
O4 Mn1 O5 92.71(12) 2_675 2_666 ?
O2 Mn1 O5 101.32(11) . 2_666 ?
O2 Mn1 O5 78.68(11) 2_765 2_666 ?
O5 Mn1 O5 180.00(7) 1_654 2_666 ?
O6 Mn2 O3 87.61(13) 2_766 1_645 ?
O6 Mn2 N1 88.86(19) 2_766 . ?
O3 Mn2 N1 173.51(19) 1_645 . ?
O6 Mn2 O5 123.84(12) 2_766 1_654 ?
O3 Mn2 O5 92.51(13) 1_645 1_654 ?
N1 Mn2 O5 84.94(17) . 1_654 ?
O6 Mn2 O1 101.69(12) 2_766 . ?
O3 Mn2 O1 95.00(14) 1_645 . ?
N1 Mn2 O1 91.05(18) . . ?
O5 Mn2 O1 134.11(11) 1_654 . ?
O6 Mn2 O2 159.20(12) 2_766 . ?
O3 Mn2 O2 91.31(13) 1_645 . ?
N1 Mn2 O2 93.92(19) . . ?
O5 Mn2 O2 76.96(11) 1_654 . ?
O1 Mn2 O2 57.69(11) . . ?
C1 O1 Mn2 91.5(2) . . ?
C1 O2 Mn1 157.5(3) . . ?
C1 O2 Mn2 90.4(3) . . ?
Mn1 O2 Mn2 96.73(11) . . ?
C21 O3 Mn2 132.9(3) . 1_465 ?
C21 O4 Mn1 129.1(3) . 1_465 ?
C11 O5 Mn2 109.5(3) . 1_456 ?
C11 O5 Mn1 144.3(3) . 1_456 ?
Mn2 O5 Mn1 94.36(10) 1_456 1_456 ?
C11 O6 Mn2 147.6(3) . 2_766 ?
C22 N1 Mn2 172.0(8) . . ?
O1 C1 O2 120.3(4) . . ?
O1 C1 C2 121.2(4) . . ?
O2 C1 C2 118.4(4) . . ?
C7 C2 C3 119.6(4) . . ?
C7 C2 C1 119.8(4) . . ?
C3 C2 C1 120.5(4) . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 C8 121.3(4) . . ?
C4 C5 C8 120.2(4) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C2 C7 C6 120.7(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C14 119.0(4) . . ?
C9 C8 C5 118.5(4) . . ?
C14 C8 C5 122.4(4) . . ?
C8 C9 C10 121.9(4) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C12 C10 C9 118.9(4) . . ?
C12 C10 C11 120.5(4) . . ?
C9 C10 C11 120.6(4) . . ?
O6 C11 O5 122.8(4) . . ?
O6 C11 C10 119.2(4) . . ?
O5 C11 C10 117.9(4) . . ?
C10 C12 C13 120.2(4) . . ?
C10 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C8 C14 C13 118.1(4) . . ?
C8 C14 C15 124.6(4) . . ?
C13 C14 C15 117.0(4) . . ?
C20 C15 C16 118.6(4) . . ?
C20 C15 C14 121.1(4) . . ?
C16 C15 C14 119.9(4) . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 118.2(4) . . ?
C19 C18 C21 122.1(4) . . ?
C17 C18 C21 119.5(4) . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C15 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
O3 C21 O4 126.2(4) . . ?
O3 C21 C18 115.8(4) . . ?
O4 C21 C18 117.9(4) . . ?
N1 C22 C23 175.4(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Mn2 O1 C1 -176.1(3) 2_766 . . . ?
O3 Mn2 O1 C1 -87.5(3) 1_645 . . . ?
N1 Mn2 O1 C1 94.9(3) . . . . ?
O5 Mn2 O1 C1 10.9(3) 1_654 . . . ?
O2 Mn2 O1 C1 0.9(3) . . . . ?
O4 Mn1 O2 C1 -42.8(7) 1_645 . . . ?
O4 Mn1 O2 C1 137.2(7) 2_675 . . . ?
O2 Mn1 O2 C1 -177(100) 2_765 . . . ?
O5 Mn1 O2 C1 -134.9(8) 1_654 . . . ?
O5 Mn1 O2 C1 45.1(8) 2_666 . . . ?
O4 Mn1 O2 Mn2 64.85(13) 1_645 . . . ?
O4 Mn1 O2 Mn2 -115.15(13) 2_675 . . . ?
O2 Mn1 O2 Mn2 -69(100) 2_765 . . . ?
O5 Mn1 O2 Mn2 -27.22(11) 1_654 . . . ?
O5 Mn1 O2 Mn2 152.78(11) 2_666 . . . ?
O6 Mn2 O2 C1 7.5(5) 2_766 . . . ?
O3 Mn2 O2 C1 94.2(3) 1_645 . . . ?
N1 Mn2 O2 C1 -89.6(3) . . . . ?
O5 Mn2 O2 C1 -173.5(3) 1_654 . . . ?
O1 Mn2 O2 C1 -0.9(2) . . . . ?
O6 Mn2 O2 Mn1 -151.1(3) 2_766 . . . ?
O3 Mn2 O2 Mn1 -64.38(14) 1_645 . . . ?
N1 Mn2 O2 Mn1 111.77(17) . . . . ?
O5 Mn2 O2 Mn1 27.89(11) 1_654 . . . ?
O1 Mn2 O2 Mn1 -159.47(18) . . . . ?
O6 Mn2 N1 C22 169(5) 2_766 . . . ?
O3 Mn2 N1 C22 112(5) 1_645 . . . ?
O5 Mn2 N1 C22 45(5) 1_654 . . . ?
O1 Mn2 N1 C22 -89(5) . . . . ?
O2 Mn2 N1 C22 -32(5) . . . . ?
Mn2 O1 C1 O2 -1.5(4) . . . . ?
Mn2 O1 C1 C2 179.1(4) . . . . ?
Mn1 O2 C1 O1 110.4(7) . . . . ?
Mn2 O2 C1 O1 1.5(4) . . . . ?
Mn1 O2 C1 C2 -70.2(9) . . . . ?
Mn2 O2 C1 C2 -179.1(3) . . . . ?
O1 C1 C2 C7 173.8(4) . . . . ?
O2 C1 C2 C7 -5.5(6) . . . . ?
O1 C1 C2 C3 -10.1(7) . . . . ?
O2 C1 C2 C3 170.6(4) . . . . ?
C7 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 C4 -175.9(4) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
C3 C4 C5 C8 176.9(4) . . . . ?
C4 C5 C6 C7 2.0(6) . . . . ?
C8 C5 C6 C7 -177.1(4) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
C1 C2 C7 C6 175.8(4) . . . . ?
C5 C6 C7 C2 -0.7(6) . . . . ?
C6 C5 C8 C9 135.9(4) . . . . ?
C4 C5 C8 C9 -43.1(6) . . . . ?
C6 C5 C8 C14 -43.2(6) . . . . ?
C4 C5 C8 C14 137.8(4) . . . . ?
C14 C8 C9 C10 -1.3(6) . . . . ?
C5 C8 C9 C10 179.5(4) . . . . ?
C8 C9 C10 C12 4.0(6) . . . . ?
C8 C9 C10 C11 -173.2(4) . . . . ?
Mn2 O6 C11 O5 -108.0(5) 2_766 . . . ?
Mn2 O6 C11 C10 69.7(7) 2_766 . . . ?
Mn2 O5 C11 O6 39.0(5) 1_456 . . . ?
Mn1 O5 C11 O6 -90.2(6) 1_456 . . . ?
Mn2 O5 C11 C10 -138.8(3) 1_456 . . . ?
Mn1 O5 C11 C10 92.1(5) 1_456 . . . ?
C12 C10 C11 O6 177.6(4) . . . . ?
C9 C10 C11 O6 -5.3(6) . . . . ?
C12 C10 C11 O5 -4.5(6) . . . . ?
C9 C10 C11 O5 172.6(4) . . . . ?
C9 C10 C12 C13 -3.0(7) . . . . ?
C11 C10 C12 C13 174.2(4) . . . . ?
C10 C12 C13 C14 -0.5(8) . . . . ?
C9 C8 C14 C13 -2.2(6) . . . . ?
C5 C8 C14 C13 177.0(4) . . . . ?
C9 C8 C14 C15 171.1(4) . . . . ?
C5 C8 C14 C15 -9.8(7) . . . . ?
C12 C13 C14 C8 3.1(7) . . . . ?
C12 C13 C14 C15 -170.6(5) . . . . ?
C8 C14 C15 C20 140.8(4) . . . . ?
C13 C14 C15 C20 -45.8(6) . . . . ?
C8 C14 C15 C16 -46.9(6) . . . . ?
C13 C14 C15 C16 126.4(5) . . . . ?
C20 C15 C16 C17 4.4(6) . . . . ?
C14 C15 C16 C17 -168.0(4) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 C19 -4.1(6) . . . . ?
C16 C17 C18 C21 170.7(4) . . . . ?
C17 C18 C19 C20 4.7(6) . . . . ?
C21 C18 C19 C20 -170.0(4) . . . . ?
C18 C19 C20 C15 -0.7(7) . . . . ?
C16 C15 C20 C19 -3.8(6) . . . . ?
C14 C15 C20 C19 168.5(4) . . . . ?
Mn2 O3 C21 O4 13.6(7) 1_465 . . . ?
Mn2 O3 C21 C18 -162.7(3) 1_465 . . . ?
Mn1 O4 C21 O3 -13.6(7) 1_465 . . . ?
Mn1 O4 C21 C18 162.6(3) 1_465 . . . ?
C19 C18 C21 O3 166.7(4) . . . . ?
C17 C18 C21 O3 -7.9(6) . . . . ?
C19 C18 C21 O4 -9.9(6) . . . . ?
C17 C18 C21 O4 175.5(4) . . . . ?
Mn2 N1 C22 C23 9(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.082

#===end



_database_code_depnum_ccdc_archive 'CCDC 996999'
