# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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
#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_global

data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C26 H32 Mn2 N6 O6), 4(N O3), 2.5(H2 O)'
_chemical_formula_sum            'C26 H37 Mn2 N10 O20.50'
_chemical_formula_weight         927.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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/n

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

_cell_length_a                   7.5044(4)
_cell_length_b                   28.6866(9)
_cell_length_c                   17.8381(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.152(5)
_cell_angle_gamma                90.00
_cell_volume                     3767.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    21058
_cell_measurement_theta_min      2.5226
_cell_measurement_theta_max      73.3648

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908
_exptl_absorpt_coefficient_mu    6.320
_exptl_absorpt_correction_T_min  0.60801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      130(1)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measurement_method       \w-scan
_diffrn_reflns_number            41738
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         73.52
_reflns_number_total             7530
_reflns_number_gt                6730
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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^ > 2\s(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^)+(0.0521P)^2^+1.1788P] 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         7530
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.74453(4) 0.121903(10) 0.874511(16) 0.02175(8) Uani 1 1 d . . .
Mn2 Mn 0.87188(4) 0.374799(10) 0.865759(16) 0.02214(8) Uani 1 1 d . . .
N1 N 0.7568(2) 0.06352(6) 0.95958(9) 0.0260(3) Uani 1 1 d . . .
C2 C 0.7501(3) 0.01809(7) 0.94054(12) 0.0304(4) Uani 1 1 d . . .
C2A C 0.7381(4) 0.00696(8) 0.85794(13) 0.0435(6) Uani 1 1 d . . .
H2A1 H 0.6261 0.0189 0.8290 0.065 Uiso 1 1 calc R . .
H2A2 H 0.7422 -0.0262 0.8515 0.065 Uiso 1 1 calc R . .
H2A3 H 0.8383 0.0211 0.8402 0.065 Uiso 1 1 calc R . .
C3 C 0.7500(3) -0.01667(7) 0.99509(13) 0.0365(5) Uani 1 1 d . . .
H3 H 0.7462 -0.0479 0.9811 0.044 Uiso 1 1 calc R . .
C4 C 0.7556(4) -0.00421(8) 1.06966(13) 0.0405(5) Uani 1 1 d . . .
H4 H 0.7557 -0.0270 1.1067 0.049 Uiso 1 1 calc R . .
C5 C 0.7612(3) 0.04259(8) 1.08984(12) 0.0359(5) Uani 1 1 d . . .
H5 H 0.7640 0.0516 1.1402 0.043 Uiso 1 1 calc R . .
C6 C 0.7625(3) 0.07569(7) 1.03326(11) 0.0266(4) Uani 1 1 d . . .
C7 C 0.7726(3) 0.12667(6) 1.04964(11) 0.0253(4) Uani 1 1 d . . .
N8 N 0.7879(2) 0.15383(5) 0.99005(9) 0.0239(3) Uani 1 1 d . . .
C9 C 0.8005(2) 0.20035(6) 0.99822(10) 0.0241(4) Uani 1 1 d . . .
C10 C 0.7904(3) 0.22225(7) 1.06662(11) 0.0291(4) Uani 1 1 d . . .
H10 H 0.7947 0.2546 1.0710 0.035 Uiso 1 1 calc R . .
C11 C 0.7735(3) 0.19415(7) 1.12859(11) 0.0321(4) Uani 1 1 d . . .
H11 H 0.7668 0.2077 1.1754 0.039 Uiso 1 1 calc R . .
C12 C 0.7668(3) 0.14621(7) 1.12062(11) 0.0308(4) Uani 1 1 d . . .
H12 H 0.7584 0.1273 1.1621 0.037 Uiso 1 1 calc R . .
C13 C 0.8091(2) 0.22569(6) 0.92614(10) 0.0232(4) Uani 1 1 d . . .
N14 N 0.7305(2) 0.20288(5) 0.86217(9) 0.0248(3) Uani 1 1 d . . .
C15 C 0.6957(3) 0.22598(7) 0.79623(11) 0.0285(4) Uani 1 1 d . . .
H15 H 0.6489 0.2102 0.7512 0.034 Uiso 1 1 calc R . .
C16 C 0.7290(3) 0.27360(7) 0.79447(11) 0.0281(4) Uani 1 1 d . . .
H16 H 0.6830 0.2907 0.7507 0.034 Uiso 1 1 calc R . .
N17 N 0.8265(2) 0.29485(5) 0.85511(9) 0.0243(3) Uani 1 1 d . . .
C18 C 0.8803(2) 0.27067(6) 0.92017(10) 0.0225(3) Uani 1 1 d . . .
C19 C 1.0247(2) 0.29350(6) 0.97699(10) 0.0226(3) Uani 1 1 d . . .
N20 N 1.0403(2) 0.33969(5) 0.96592(8) 0.0220(3) Uani 1 1 d . . .
C21 C 1.1742(2) 0.36403(7) 1.00919(10) 0.0227(3) Uani 1 1 d . . .
C22 C 1.3015(3) 0.34218(7) 1.06602(11) 0.0264(4) Uani 1 1 d . . .
H22 H 1.3936 0.3593 1.0963 0.032 Uiso 1 1 calc R . .
C23 C 1.2877(3) 0.29477(7) 1.07617(11) 0.0291(4) Uani 1 1 d . . .
H23 H 1.3720 0.2795 1.1131 0.035 Uiso 1 1 calc R . .
C24 C 1.1482(3) 0.26965(7) 1.03136(11) 0.0271(4) Uani 1 1 d . . .
H24 H 1.1380 0.2376 1.0377 0.033 Uiso 1 1 calc R . .
C25 C 1.1794(2) 0.41427(7) 0.99065(10) 0.0237(4) Uani 1 1 d . . .
N26 N 1.0650(2) 0.42845(5) 0.92607(9) 0.0235(3) Uani 1 1 d . . .
C27 C 1.0641(3) 0.47367(7) 0.90529(11) 0.0251(4) Uani 1 1 d . . .
C27A C 0.9357(3) 0.48716(7) 0.83344(12) 0.0325(4) Uani 1 1 d . . .
H27A H 0.9602 0.4687 0.7917 0.049 Uiso 1 1 calc R . .
H27B H 0.9516 0.5196 0.8230 0.049 Uiso 1 1 calc R . .
H27C H 0.8131 0.4819 0.8396 0.049 Uiso 1 1 calc R . .
C28 C 1.1777(3) 0.50628(7) 0.94881(12) 0.0291(4) Uani 1 1 d . . .
H28 H 1.1766 0.5373 0.9335 0.035 Uiso 1 1 calc R . .
C29 C 1.2916(3) 0.49187(7) 1.01485(12) 0.0313(4) Uani 1 1 d . . .
H29 H 1.3664 0.5133 1.0450 0.038 Uiso 1 1 calc R . .
C30 C 1.2943(3) 0.44542(7) 1.03630(11) 0.0283(4) Uani 1 1 d . . .
H30 H 1.3716 0.4353 1.0804 0.034 Uiso 1 1 calc R . .
O1W O 1.03054(19) 0.36945(5) 0.77458(8) 0.0324(3) Uani 1 1 d . . .
H1W1 H 0.9825 0.3559 0.7338 0.039 Uiso 1 1 d R . .
H1W2 H 1.1197 0.3532 0.7978 0.039 Uiso 1 1 d R . .
O2W O 0.66655(19) 0.38823(5) 0.93365(8) 0.0308(3) Uani 1 1 d . . .
H2W1 H 0.5633 0.3759 0.9142 0.037 Uiso 1 1 d R . .
H2W2 H 0.6964 0.3782 0.9776 0.037 Uiso 1 1 d R . .
O3W O 0.65790(19) 0.38891(5) 0.77112(8) 0.0332(3) Uani 1 1 d . . .
H3W1 H 0.6756 0.3901 0.7236 0.040 Uiso 1 1 d R . .
H3W2 H 0.5538 0.4018 0.7755 0.040 Uiso 1 1 d R . .
O4W O 0.7409(2) 0.11156(5) 0.75546(8) 0.0327(3) Uani 1 1 d . . .
H4W1 H 0.8383 0.1069 0.7376 0.039 Uiso 1 1 d R . .
H4W2 H 0.6509 0.1122 0.7200 0.039 Uiso 1 1 d R . .
O5W O 0.45655(19) 0.11656(5) 0.85055(9) 0.0338(3) Uani 1 1 d . . .
H5W1 H 0.3939 0.0950 0.8177 0.041 Uiso 1 1 d R . .
H5W2 H 0.3876 0.1425 0.8420 0.041 Uiso 1 1 d R . .
O6W O 1.03781(19) 0.12153(5) 0.88384(9) 0.0341(3) Uani 1 1 d . . .
H6W1 H 1.0716 0.1409 0.8551 0.041 Uiso 1 1 d R . .
H6W2 H 1.1001 0.1270 0.9287 0.041 Uiso 1 1 d R . .
O7W O 0.1992(5) 0.18485(8) 0.80553(16) 0.0375(10) Uani 0.709(9) 1 d P A 1
H7W1 H 0.1837 0.2152 0.8050 0.045 Uiso 0.709(9) 1 d PR A 1
H7W2 H 0.2100 0.1829 0.7602 0.045 Uiso 0.709(9) 1 d PR A 1
O7WA O 0.0888(13) 0.1906(2) 0.7738(5) 0.045(3) Uani 0.291(9) 1 d P A 2
H7W3 H 0.1816 0.2004 0.7577 0.054 Uiso 0.291(9) 1 d PR A 2
H7W4 H 0.0381 0.1713 0.7401 0.054 Uiso 0.291(9) 1 d PR A 2
O8W O 0.3516(2) 0.43415(5) 0.77777(9) 0.0378(3) Uani 1 1 d . . .
H8W1 H 0.3613 0.4665 0.7875 0.045 Uiso 1 1 d R . .
H8W2 H 0.2551 0.4228 0.7935 0.045 Uiso 1 1 d R . .
O9W O 0.3718(11) 0.1920(3) 0.9288(4) 0.125(3) Uani 0.50 1 d P . .
H9W1 H 0.3938 0.2202 0.9188 0.150 Uiso 0.50 1 d PR . .
H9W2 H 0.3348 0.1927 0.9710 0.150 Uiso 0.50 1 d PR . .
N31 N 0.7577(2) 0.35497(6) 0.59741(10) 0.0305(4) Uani 1 1 d . . .
O31 O 0.7008(3) 0.39206(6) 0.62029(10) 0.0447(4) Uani 1 1 d . . .
O32 O 0.7356(3) 0.34700(7) 0.52760(9) 0.0507(4) Uani 1 1 d . . .
O33 O 0.8343(2) 0.32528(6) 0.64405(9) 0.0403(4) Uani 1 1 d . . .
N41 N 0.3522(2) 0.14735(6) 0.62965(9) 0.0277(3) Uani 1 1 d . . .
O41 O 0.3797(2) 0.17671(6) 0.68234(9) 0.0381(3) Uani 1 1 d . . .
O42 O 0.2269(2) 0.15436(6) 0.57359(9) 0.0404(4) Uani 1 1 d . . .
O43 O 0.4518(2) 0.11219(5) 0.63245(9) 0.0353(3) Uani 1 1 d . . .
N51 N 0.3512(2) 0.30006(7) 0.86624(10) 0.0338(4) Uani 1 1 d . . .
O51 O 0.4608(2) 0.27863(7) 0.91386(10) 0.0468(4) Uani 1 1 d . . .
O52 O 0.3583(2) 0.34378(6) 0.86202(11) 0.0460(4) Uani 1 1 d . . .
O53 O 0.2275(2) 0.27996(6) 0.82037(10) 0.0458(4) Uani 1 1 d . . .
N61 N 0.3670(2) 0.55588(6) 0.77637(9) 0.0293(3) Uani 1 1 d . . .
O61 O 0.4705(3) 0.52361(6) 0.80332(12) 0.0582(5) Uani 1 1 d . . .
O62 O 0.4201(2) 0.59713(5) 0.78489(9) 0.0358(3) Uani 1 1 d . . .
O63 O 0.2113(2) 0.54653(6) 0.74109(9) 0.0390(3) 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 0.02465(15) 0.02089(15) 0.01905(15) -0.00024(10) 0.00256(11) -0.00063(11)
Mn2 0.02357(15) 0.02138(15) 0.02004(15) 0.00095(10) 0.00070(11) -0.00063(11)
N1 0.0298(8) 0.0239(8) 0.0228(8) 0.0014(6) 0.0010(6) 0.0001(6)
C2 0.0368(10) 0.0251(9) 0.0264(10) 0.0008(7) -0.0011(8) 0.0012(8)
C2A 0.0727(17) 0.0268(10) 0.0277(11) -0.0019(8) 0.0014(10) 0.0043(10)
C3 0.0504(13) 0.0230(9) 0.0334(11) 0.0019(8) 0.0014(9) -0.0004(9)
C4 0.0601(15) 0.0288(11) 0.0303(11) 0.0085(8) 0.0030(10) -0.0041(10)
C5 0.0517(13) 0.0300(10) 0.0247(10) 0.0045(8) 0.0039(9) -0.0035(9)
C6 0.0300(9) 0.0266(9) 0.0225(9) 0.0018(7) 0.0036(7) -0.0017(7)
C7 0.0277(9) 0.0255(9) 0.0226(9) 0.0020(7) 0.0047(7) -0.0003(7)
N8 0.0265(7) 0.0226(7) 0.0222(7) 0.0001(6) 0.0041(6) -0.0005(6)
C9 0.0256(8) 0.0236(9) 0.0230(9) 0.0001(7) 0.0046(7) -0.0010(7)
C10 0.0352(10) 0.0264(9) 0.0266(9) -0.0021(7) 0.0079(8) -0.0012(8)
C11 0.0410(11) 0.0328(10) 0.0240(9) -0.0037(8) 0.0101(8) 0.0010(9)
C12 0.0376(11) 0.0312(10) 0.0243(9) 0.0020(8) 0.0081(8) -0.0014(8)
C13 0.0260(8) 0.0209(9) 0.0222(9) -0.0009(7) 0.0036(7) 0.0002(7)
N14 0.0293(8) 0.0226(8) 0.0219(7) -0.0004(6) 0.0034(6) -0.0011(6)
C15 0.0350(10) 0.0268(10) 0.0217(9) -0.0015(7) 0.0004(7) -0.0034(8)
C16 0.0331(10) 0.0277(10) 0.0216(9) 0.0037(7) 0.0003(7) -0.0025(8)
N17 0.0280(7) 0.0229(8) 0.0212(7) 0.0005(6) 0.0028(6) -0.0015(6)
C18 0.0246(8) 0.0214(8) 0.0216(8) 0.0004(7) 0.0041(7) 0.0023(7)
C19 0.0235(8) 0.0229(9) 0.0213(8) -0.0010(7) 0.0043(7) 0.0005(7)
N20 0.0239(7) 0.0220(7) 0.0194(7) 0.0005(6) 0.0028(6) -0.0004(6)
C21 0.0215(8) 0.0269(9) 0.0195(8) -0.0024(7) 0.0033(6) -0.0001(7)
C22 0.0248(9) 0.0293(10) 0.0238(9) -0.0011(7) 0.0013(7) 0.0000(7)
C23 0.0280(9) 0.0310(10) 0.0254(9) 0.0008(8) -0.0017(7) 0.0039(8)
C24 0.0305(9) 0.0251(9) 0.0249(9) 0.0026(7) 0.0035(7) 0.0013(7)
C25 0.0226(8) 0.0264(9) 0.0223(8) -0.0009(7) 0.0049(7) -0.0025(7)
N26 0.0238(7) 0.0236(8) 0.0231(7) -0.0007(6) 0.0042(6) -0.0013(6)
C27 0.0277(9) 0.0239(9) 0.0248(9) 0.0005(7) 0.0079(7) -0.0013(7)
C27A 0.0392(11) 0.0263(10) 0.0306(10) 0.0047(8) 0.0034(8) 0.0009(8)
C28 0.0312(10) 0.0229(9) 0.0345(10) 0.0000(8) 0.0099(8) -0.0028(7)
C29 0.0299(9) 0.0306(10) 0.0331(10) -0.0072(8) 0.0059(8) -0.0074(8)
C30 0.0279(9) 0.0295(10) 0.0260(9) -0.0020(7) 0.0013(7) -0.0035(8)
O1W 0.0296(7) 0.0399(8) 0.0272(7) 0.0043(6) 0.0042(5) 0.0052(6)
O2W 0.0295(7) 0.0361(7) 0.0265(7) 0.0006(6) 0.0043(5) 0.0011(6)
O3W 0.0293(7) 0.0435(8) 0.0253(7) 0.0025(6) 0.0013(5) 0.0084(6)
O4W 0.0307(7) 0.0459(8) 0.0208(6) -0.0018(6) 0.0032(5) 0.0070(6)
O5W 0.0269(7) 0.0335(7) 0.0396(8) 0.0010(6) 0.0029(6) -0.0007(6)
O6W 0.0278(7) 0.0415(8) 0.0326(8) -0.0039(6) 0.0049(6) -0.0027(6)
O7W 0.048(2) 0.0324(12) 0.0341(14) -0.0010(9) 0.0133(14) -0.0010(10)
O7WA 0.042(5) 0.038(3) 0.056(5) -0.011(3) 0.015(4) -0.006(3)
O8W 0.0391(8) 0.0311(8) 0.0455(9) 0.0037(6) 0.0143(7) 0.0050(6)
O9W 0.165(7) 0.104(5) 0.121(6) -0.019(4) 0.064(5) -0.016(5)
N31 0.0336(9) 0.0300(9) 0.0264(8) 0.0007(7) 0.0023(7) -0.0044(7)
O31 0.0655(11) 0.0307(8) 0.0388(9) 0.0038(7) 0.0121(8) 0.0060(8)
O32 0.0708(12) 0.0524(10) 0.0240(8) -0.0022(7) -0.0034(7) -0.0005(9)
O33 0.0528(9) 0.0351(8) 0.0310(8) 0.0041(6) 0.0031(7) 0.0071(7)
N41 0.0279(8) 0.0331(9) 0.0223(8) 0.0010(6) 0.0052(6) -0.0042(7)
O41 0.0392(8) 0.0407(8) 0.0336(8) -0.0115(6) 0.0050(6) -0.0063(7)
O42 0.0321(7) 0.0590(10) 0.0272(7) -0.0012(7) -0.0015(6) 0.0043(7)
O43 0.0387(8) 0.0336(8) 0.0326(8) -0.0008(6) 0.0049(6) 0.0028(6)
N51 0.0279(8) 0.0444(11) 0.0302(9) 0.0048(7) 0.0087(7) 0.0072(7)
O51 0.0380(8) 0.0617(11) 0.0394(9) 0.0142(8) 0.0044(7) 0.0166(8)
O52 0.0329(8) 0.0380(9) 0.0646(11) 0.0086(8) 0.0033(7) 0.0002(7)
O53 0.0459(9) 0.0443(9) 0.0424(9) -0.0029(7) -0.0033(7) 0.0034(7)
N61 0.0304(8) 0.0322(9) 0.0243(8) -0.0010(7) 0.0029(6) 0.0017(7)
O61 0.0536(11) 0.0347(9) 0.0705(13) -0.0057(8) -0.0276(9) 0.0101(8)
O62 0.0398(8) 0.0292(7) 0.0393(8) -0.0028(6) 0.0097(6) -0.0038(6)
O63 0.0287(7) 0.0436(9) 0.0411(8) -0.0021(7) -0.0027(6) -0.0004(6)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 O5W 2.1258(15) . ?
Mn1 O4W 2.1392(14) . ?
Mn1 O6W 2.1749(15) . ?
Mn1 N8 2.2211(16) . ?
Mn1 N1 2.2499(16) . ?
Mn1 N14 2.3337(16) . ?
Mn2 O3W 2.1317(14) . ?
Mn2 O2W 2.1706(14) . ?
Mn2 O1W 2.1990(15) . ?
Mn2 N20 2.2203(15) . ?
Mn2 N26 2.2412(16) . ?
Mn2 N17 2.3209(16) . ?
N1 C2 1.345(3) . ?
N1 C6 1.353(2) . ?
C2 C3 1.393(3) . ?
C2 C2A 1.493(3) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3 C4 1.370(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.490(3) . ?
C7 N8 1.341(2) . ?
C7 C12 1.393(3) . ?
N8 C9 1.344(2) . ?
C9 C10 1.387(3) . ?
C9 C13 1.489(3) . ?
C10 C11 1.393(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N14 1.348(2) . ?
C13 C18 1.408(3) . ?
N14 C15 1.331(2) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9300 . ?
C16 N17 1.331(2) . ?
C16 H16 0.9300 . ?
N17 C18 1.345(2) . ?
C18 C19 1.485(2) . ?
C19 N20 1.348(2) . ?
C19 C24 1.386(3) . ?
N20 C21 1.339(2) . ?
C21 C22 1.400(3) . ?
C21 C25 1.481(3) . ?
C22 C23 1.379(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N26 1.359(2) . ?
C25 C30 1.390(3) . ?
N26 C27 1.349(2) . ?
C27 C28 1.396(3) . ?
C27 C27A 1.498(3) . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
O1W H1W1 0.8416 . ?
O1W H1W2 0.8539 . ?
O2W H2W1 0.8616 . ?
O2W H2W2 0.8237 . ?
O3W H3W1 0.8834 . ?
O3W H3W2 0.8818 . ?
O4W H4W1 0.8625 . ?
O4W H4W2 0.8322 . ?
O5W H5W1 0.9168 . ?
O5W H5W2 0.9029 . ?
O6W H6W1 0.8289 . ?
O6W H6W2 0.8593 . ?
O7W H7W1 0.8782 . ?
O7W H7W2 0.8305 . ?
O7W H7W3 0.9485 . ?
O7WA H7W1 1.0778 . ?
O7WA H7W2 1.0101 . ?
O7WA H7W3 0.8501 . ?
O7WA H7W4 0.8501 . ?
O8W H8W1 0.9448 . ?
O8W H8W2 0.8878 . ?
O9W H9W1 0.8501 . ?
O9W H9W2 0.8503 . ?
N31 O31 1.244(2) . ?
N31 O32 1.245(2) . ?
N31 O33 1.250(2) . ?
N41 O41 1.249(2) . ?
N41 O42 1.250(2) . ?
N41 O43 1.250(2) . ?
N51 O51 1.227(2) . ?
N51 O53 1.253(3) . ?
N51 O52 1.258(3) . ?
N61 O61 1.244(2) . ?
N61 O63 1.245(2) . ?
N61 O62 1.248(2) . ?

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
O5W Mn1 O4W 88.47(6) . . ?
O5W Mn1 O6W 171.64(6) . . ?
O4W Mn1 O6W 83.89(6) . . ?
O5W Mn1 N8 100.20(6) . . ?
O4W Mn1 N8 161.77(6) . . ?
O6W Mn1 N8 88.09(6) . . ?
O5W Mn1 N1 89.40(6) . . ?
O4W Mn1 N1 123.87(6) . . ?
O6W Mn1 N1 92.05(6) . . ?
N8 Mn1 N1 72.64(6) . . ?
O5W Mn1 N14 91.57(6) . . ?
O4W Mn1 N14 93.02(6) . . ?
O6W Mn1 N14 92.21(6) . . ?
N8 Mn1 N14 70.90(6) . . ?
N1 Mn1 N14 143.11(6) . . ?
O3W Mn2 O2W 84.31(6) . . ?
O3W Mn2 O1W 81.96(6) . . ?
O2W Mn2 O1W 165.80(5) . . ?
O3W Mn2 N20 161.39(6) . . ?
O2W Mn2 N20 89.22(5) . . ?
O1W Mn2 N20 104.97(6) . . ?
O3W Mn2 N26 124.60(6) . . ?
O2W Mn2 N26 94.19(6) . . ?
O1W Mn2 N26 90.61(6) . . ?
N20 Mn2 N26 73.19(6) . . ?
O3W Mn2 N17 92.68(6) . . ?
O2W Mn2 N17 96.45(6) . . ?
O1W Mn2 N17 87.84(6) . . ?
N20 Mn2 N17 70.69(6) . . ?
N26 Mn2 N17 142.08(6) . . ?
C2 N1 C6 119.21(17) . . ?
C2 N1 Mn1 123.79(13) . . ?
C6 N1 Mn1 116.92(13) . . ?
N1 C2 C3 121.47(19) . . ?
N1 C2 C2A 116.65(18) . . ?
C3 C2 C2A 121.86(19) . . ?
C2 C2A H2A1 109.5 . . ?
C2 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C2 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N1 C6 C5 121.81(19) . . ?
N1 C6 C7 115.76(16) . . ?
C5 C6 C7 122.43(18) . . ?
N8 C7 C12 120.61(18) . . ?
N8 C7 C6 115.08(16) . . ?
C12 C7 C6 124.31(17) . . ?
C7 N8 C9 120.42(16) . . ?
C7 N8 Mn1 118.45(13) . . ?
C9 N8 Mn1 120.32(12) . . ?
N8 C9 C10 122.02(17) . . ?
N8 C9 C13 113.90(16) . . ?
C10 C9 C13 123.85(17) . . ?
C9 C10 C11 117.69(18) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
C12 C11 C10 120.06(18) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 119.13(18) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
N14 C13 C18 119.41(16) . . ?
N14 C13 C9 114.12(16) . . ?
C18 C13 C9 126.37(16) . . ?
C15 N14 C13 119.01(16) . . ?
C15 N14 Mn1 125.20(13) . . ?
C13 N14 Mn1 113.52(12) . . ?
N14 C15 C16 120.25(17) . . ?
N14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N17 C16 C15 120.32(17) . . ?
N17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 N17 C18 119.40(16) . . ?
C16 N17 Mn2 124.62(13) . . ?
C18 N17 Mn2 115.10(12) . . ?
N17 C18 C13 118.87(16) . . ?
N17 C18 C19 114.75(16) . . ?
C13 C18 C19 126.14(16) . . ?
N20 C19 C24 121.51(17) . . ?
N20 C19 C18 113.96(15) . . ?
C24 C19 C18 124.11(17) . . ?
C21 N20 C19 120.32(16) . . ?
C21 N20 Mn2 118.30(12) . . ?
C19 N20 Mn2 120.78(12) . . ?
N20 C21 C22 121.00(17) . . ?
N20 C21 C25 115.35(16) . . ?
C22 C21 C25 123.63(17) . . ?
C23 C22 C21 118.60(18) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 120.25(18) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 118.29(18) . . ?
C19 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
N26 C25 C30 121.50(17) . . ?
N26 C25 C21 116.16(16) . . ?
C30 C25 C21 122.34(17) . . ?
C27 N26 C25 119.30(16) . . ?
C27 N26 Mn2 124.07(12) . . ?
C25 N26 Mn2 116.43(12) . . ?
N26 C27 C28 121.45(18) . . ?
N26 C27 C27A 116.87(17) . . ?
C28 C27 C27A 121.68(18) . . ?
C27 C27A H27A 109.5 . . ?
C27 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C27 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C29 C28 C27 119.02(18) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 119.88(18) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 118.82(18) . . ?
C29 C30 H30 120.6 . . ?
C25 C30 H30 120.6 . . ?
Mn2 O1W H1W1 117.9 . . ?
Mn2 O1W H1W2 99.5 . . ?
H1W1 O1W H1W2 109.4 . . ?
Mn2 O2W H2W1 112.5 . . ?
Mn2 O2W H2W2 112.2 . . ?
H2W1 O2W H2W2 107.4 . . ?
Mn2 O3W H3W1 122.5 . . ?
Mn2 O3W H3W2 123.6 . . ?
H3W1 O3W H3W2 111.6 . . ?
Mn1 O4W H4W1 122.7 . . ?
Mn1 O4W H4W2 127.2 . . ?
H4W1 O4W H4W2 110.1 . . ?
Mn1 O5W H5W1 123.6 . . ?
Mn1 O5W H5W2 120.1 . . ?
H5W1 O5W H5W2 104.0 . . ?
Mn1 O6W H6W1 112.1 . . ?
Mn1 O6W H6W2 115.5 . . ?
H6W1 O6W H6W2 106.1 . . ?
H7W1 O7W H7W2 95.4 . . ?
H7W3 O7WA H7W4 105.1 . . ?
H8W1 O8W H8W2 110.0 . . ?
H9W1 O9W H9W2 105.8 . . ?
O31 N31 O32 119.81(18) . . ?
O31 N31 O33 120.46(17) . . ?
O32 N31 O33 119.72(18) . . ?
O41 N41 O42 118.85(18) . . ?
O41 N41 O43 120.24(17) . . ?
O42 N41 O43 120.89(17) . . ?
O51 N51 O53 122.3(2) . . ?
O51 N51 O52 120.7(2) . . ?
O53 N51 O52 117.02(18) . . ?
O61 N61 O63 119.35(18) . . ?
O61 N61 O62 119.85(17) . . ?
O63 N61 O62 120.80(18) . . ?

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
O5W Mn1 N1 C2 82.97(16) . . . . ?
O4W Mn1 N1 C2 -4.77(18) . . . . ?
O6W Mn1 N1 C2 -88.79(16) . . . . ?
N8 Mn1 N1 C2 -176.15(17) . . . . ?
N14 Mn1 N1 C2 174.78(14) . . . . ?
O5W Mn1 N1 C6 -93.75(14) . . . . ?
O4W Mn1 N1 C6 178.51(13) . . . . ?
O6W Mn1 N1 C6 94.49(14) . . . . ?
N8 Mn1 N1 C6 7.14(13) . . . . ?
N14 Mn1 N1 C6 -1.94(19) . . . . ?
C6 N1 C2 C3 -0.4(3) . . . . ?
Mn1 N1 C2 C3 -177.06(16) . . . . ?
C6 N1 C2 C2A 178.1(2) . . . . ?
Mn1 N1 C2 C2A 1.4(3) . . . . ?
N1 C2 C3 C4 0.4(4) . . . . ?
C2A C2 C3 C4 -178.0(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C2 N1 C6 C5 -0.1(3) . . . . ?
Mn1 N1 C6 C5 176.75(16) . . . . ?
C2 N1 C6 C7 179.08(17) . . . . ?
Mn1 N1 C6 C7 -4.0(2) . . . . ?
C4 C5 C6 N1 0.6(3) . . . . ?
C4 C5 C6 C7 -178.5(2) . . . . ?
N1 C6 C7 N8 -4.5(3) . . . . ?
C5 C6 C7 N8 174.68(19) . . . . ?
N1 C6 C7 C12 175.32(19) . . . . ?
C5 C6 C7 C12 -5.5(3) . . . . ?
C12 C7 N8 C9 1.0(3) . . . . ?
C6 C7 N8 C9 -179.14(17) . . . . ?
C12 C7 N8 Mn1 -168.69(15) . . . . ?
C6 C7 N8 Mn1 11.2(2) . . . . ?
O5W Mn1 N8 C7 76.22(14) . . . . ?
O4W Mn1 N8 C7 -166.45(16) . . . . ?
O6W Mn1 N8 C7 -102.66(14) . . . . ?
N1 Mn1 N8 C7 -9.91(13) . . . . ?
N14 Mn1 N8 C7 164.34(15) . . . . ?
O5W Mn1 N8 C9 -93.49(14) . . . . ?
O4W Mn1 N8 C9 23.8(3) . . . . ?
O6W Mn1 N8 C9 87.63(14) . . . . ?
N1 Mn1 N8 C9 -179.62(15) . . . . ?
N14 Mn1 N8 C9 -5.37(13) . . . . ?
C7 N8 C9 C10 -2.9(3) . . . . ?
Mn1 N8 C9 C10 166.62(15) . . . . ?
C7 N8 C9 C13 -177.67(16) . . . . ?
Mn1 N8 C9 C13 -8.2(2) . . . . ?
N8 C9 C10 C11 2.5(3) . . . . ?
C13 C9 C10 C11 176.72(18) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C7 -1.5(3) . . . . ?
N8 C7 C12 C11 1.2(3) . . . . ?
C6 C7 C12 C11 -178.66(19) . . . . ?
N8 C9 C13 N14 26.1(2) . . . . ?
C10 C9 C13 N14 -148.62(19) . . . . ?
N8 C9 C13 C18 -157.72(18) . . . . ?
C10 C9 C13 C18 27.6(3) . . . . ?
C18 C13 N14 C15 -10.7(3) . . . . ?
C9 C13 N14 C15 165.80(17) . . . . ?
C18 C13 N14 Mn1 153.09(14) . . . . ?
C9 C13 N14 Mn1 -30.41(19) . . . . ?
O5W Mn1 N14 C15 -77.58(16) . . . . ?
O4W Mn1 N14 C15 10.97(16) . . . . ?
O6W Mn1 N14 C15 94.96(16) . . . . ?
N8 Mn1 N14 C15 -177.83(17) . . . . ?
N1 Mn1 N14 C15 -168.66(14) . . . . ?
O5W Mn1 N14 C13 119.80(13) . . . . ?
O4W Mn1 N14 C13 -151.66(13) . . . . ?
O6W Mn1 N14 C13 -67.66(13) . . . . ?
N8 Mn1 N14 C13 19.55(12) . . . . ?
N1 Mn1 N14 C13 28.72(18) . . . . ?
C13 N14 C15 C16 -4.2(3) . . . . ?
Mn1 N14 C15 C16 -165.95(15) . . . . ?
N14 C15 C16 N17 12.7(3) . . . . ?
C15 C16 N17 C18 -5.3(3) . . . . ?
C15 C16 N17 Mn2 -174.01(15) . . . . ?
O3W Mn2 N17 C16 14.80(16) . . . . ?
O2W Mn2 N17 C16 99.37(16) . . . . ?
O1W Mn2 N17 C16 -67.05(16) . . . . ?
N20 Mn2 N17 C16 -173.73(17) . . . . ?
N26 Mn2 N17 C16 -155.27(14) . . . . ?
O3W Mn2 N17 C18 -154.37(13) . . . . ?
O2W Mn2 N17 C18 -69.80(13) . . . . ?
O1W Mn2 N17 C18 123.78(13) . . . . ?
N20 Mn2 N17 C18 17.10(12) . . . . ?
N26 Mn2 N17 C18 35.56(17) . . . . ?
C16 N17 C18 C13 -9.6(3) . . . . ?
Mn2 N17 C18 C13 160.19(13) . . . . ?
C16 N17 C18 C19 165.25(17) . . . . ?
Mn2 N17 C18 C19 -24.97(19) . . . . ?
N14 C13 C18 N17 17.9(3) . . . . ?
C9 C13 C18 N17 -158.12(17) . . . . ?
N14 C13 C18 C19 -156.28(17) . . . . ?
C9 C13 C18 C19 27.7(3) . . . . ?
N17 C18 C19 N20 19.3(2) . . . . ?
C13 C18 C19 N20 -166.32(17) . . . . ?
N17 C18 C19 C24 -153.33(18) . . . . ?
C13 C18 C19 C24 21.1(3) . . . . ?
C24 C19 N20 C21 -1.9(3) . . . . ?
C18 C19 N20 C21 -174.71(16) . . . . ?
C24 C19 N20 Mn2 169.09(14) . . . . ?
C18 C19 N20 Mn2 -3.7(2) . . . . ?
O3W Mn2 N20 C21 -167.74(16) . . . . ?
O2W Mn2 N20 C21 -98.29(13) . . . . ?
O1W Mn2 N20 C21 82.36(14) . . . . ?
N26 Mn2 N20 C21 -3.67(13) . . . . ?
N17 Mn2 N20 C21 164.60(14) . . . . ?
O3W Mn2 N20 C19 21.1(3) . . . . ?
O2W Mn2 N20 C19 90.57(14) . . . . ?
O1W Mn2 N20 C19 -88.79(14) . . . . ?
N26 Mn2 N20 C19 -174.81(15) . . . . ?
N17 Mn2 N20 C19 -6.55(13) . . . . ?
C19 N20 C21 C22 0.7(3) . . . . ?
Mn2 N20 C21 C22 -170.49(13) . . . . ?
C19 N20 C21 C25 178.86(16) . . . . ?
Mn2 N20 C21 C25 7.7(2) . . . . ?
N20 C21 C22 C23 0.7(3) . . . . ?
C25 C21 C22 C23 -177.32(17) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
N20 C19 C24 C23 1.6(3) . . . . ?
C18 C19 C24 C23 173.71(17) . . . . ?
C22 C23 C24 C19 -0.2(3) . . . . ?
N20 C21 C25 N26 -8.7(2) . . . . ?
C22 C21 C25 N26 169.43(17) . . . . ?
N20 C21 C25 C30 171.34(17) . . . . ?
C22 C21 C25 C30 -10.6(3) . . . . ?
C30 C25 N26 C27 0.7(3) . . . . ?
C21 C25 N26 C27 -179.27(16) . . . . ?
C30 C25 N26 Mn2 -174.49(14) . . . . ?
C21 C25 N26 Mn2 5.5(2) . . . . ?
O3W Mn2 N26 C27 -2.31(17) . . . . ?
O2W Mn2 N26 C27 -88.29(14) . . . . ?
O1W Mn2 N26 C27 78.34(14) . . . . ?
N20 Mn2 N26 C27 -176.20(15) . . . . ?
N17 Mn2 N26 C27 165.60(13) . . . . ?
O3W Mn2 N26 C25 172.63(12) . . . . ?
O2W Mn2 N26 C25 86.66(13) . . . . ?
O1W Mn2 N26 C25 -106.72(13) . . . . ?
N20 Mn2 N26 C25 -1.26(12) . . . . ?
N17 Mn2 N26 C25 -19.45(18) . . . . ?
C25 N26 C27 C28 -0.2(3) . . . . ?
Mn2 N26 C27 C28 174.59(14) . . . . ?
C25 N26 C27 C27A 179.75(17) . . . . ?
Mn2 N26 C27 C27A -5.4(2) . . . . ?
N26 C27 C28 C29 -0.7(3) . . . . ?
C27A C27 C28 C29 179.29(19) . . . . ?
C27 C28 C29 C30 1.2(3) . . . . ?
C28 C29 C30 C25 -0.7(3) . . . . ?
N26 C25 C30 C29 -0.2(3) . . . . ?
C21 C25 C30 C29 179.74(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 883804'
#######################################################################
#
#                 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_global

data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(C104 H80 Mn4 N24), 8(Cl O4), 2.5(C2 H3 N), 2(C H4 O)'
;
_chemical_formula_sum            'C111 H95.50 Cl8 Mn4 N26.50 O34'
_chemical_formula_weight         2848.00

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           orthorhombic
_symmetry_space_group_name_H-M   Aba2

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

_cell_length_a                   18.5171(7)
_cell_length_b                   30.0858(11)
_cell_length_c                   23.2151(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12933.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9331
_cell_measurement_theta_min      2.8085
_cell_measurement_theta_max      28.2653

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5820
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_min  0.71816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measurement_method       \w-scan
_diffrn_reflns_number            68161
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11139
_reflns_number_gt                6844
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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^ > 2\s(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^)+(0.2000P)^2^] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_number_reflns         11139
_refine_ls_number_parameters     847
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.1129
_refine_ls_wR_factor_ref         0.3123
_refine_ls_wR_factor_gt          0.2786
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.083
_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
Mn1A Mn 0.23032(8) -0.01717(5) 0.4501(4) 0.0519(4) Uani 1 1 d . . .
Mn1B Mn 0.47007(8) 0.17521(5) 0.4847(4) 0.0499(4) Uani 1 1 d . . .
N1A N 0.1461(5) 0.0162(3) 0.5030(6) 0.059(2) Uani 1 1 d . . .
C2A C 0.1110(6) 0.0550(5) 0.4857(8) 0.077(4) Uani 1 1 d . . .
C3A C 0.1263(8) 0.0712(4) 0.4277(8) 0.084(4) Uani 1 1 d . . .
H3AA H 0.1588 0.0511 0.4088 0.125 Uiso 1 1 calc R . .
H3AB H 0.1480 0.1001 0.4300 0.125 Uiso 1 1 calc R . .
H3AC H 0.0821 0.0730 0.4062 0.125 Uiso 1 1 calc R . .
C4A C 0.0643(7) 0.0757(5) 0.5242(9) 0.087(4) Uani 1 1 d . . .
H4AA H 0.0391 0.1010 0.5130 0.104 Uiso 1 1 calc R . .
C5A C 0.0552(7) 0.0589(5) 0.5788(10) 0.094(5) Uani 1 1 d . . .
H5AA H 0.0256 0.0733 0.6053 0.113 Uiso 1 1 calc R . .
C6A C 0.0894(6) 0.0218(5) 0.5930(8) 0.077(4) Uani 1 1 d . . .
H6AA H 0.0817 0.0097 0.6294 0.093 Uiso 1 1 calc R . .
C7A C 0.1355(5) 0.0006(4) 0.5563(7) 0.058(3) Uani 1 1 d . . .
C8A C 0.1782(5) -0.0403(4) 0.5703(6) 0.049(2) Uani 1 1 d . . .
N9A N 0.2339(4) -0.0482(3) 0.5362(6) 0.055(2) Uani 1 1 d . . .
C10A C 0.2765(5) -0.0833(4) 0.5469(6) 0.048(2) Uani 1 1 d . . .
C11A C 0.2638(5) -0.1126(4) 0.5908(6) 0.054(3) Uani 1 1 d . . .
H11A H 0.2940 -0.1368 0.5978 0.065 Uiso 1 1 calc R . .
C12A C 0.2066(6) -0.1047(4) 0.6225(6) 0.064(3) Uani 1 1 d . . .
H12A H 0.1943 -0.1260 0.6499 0.077 Uiso 1 1 calc R . .
C13A C 0.1623(6) -0.0668(4) 0.6188(7) 0.063(3) Uani 1 1 d . . .
H13A H 0.1264 -0.0600 0.6455 0.076 Uiso 1 1 calc R . .
C14A C 0.3371(5) -0.0893(3) 0.5006(6) 0.047(2) Uani 1 1 d . . .
N15A N 0.3215(4) -0.0705(3) 0.4503(6) 0.052(2) Uani 1 1 d . . .
C16A C 0.3657(5) -0.0799(3) 0.4077(6) 0.046(2) Uani 1 1 d . . .
H16A H 0.3581 -0.0664 0.3721 0.056 Uiso 1 1 calc R . .
C17A C 0.4232(6) -0.1090(3) 0.4137(6) 0.049(3) Uani 1 1 d . . .
H17A H 0.4496 -0.1177 0.3815 0.058 Uiso 1 1 calc R . .
N18A N 0.4406(4) -0.1245(3) 0.4654(5) 0.045(2) Uani 1 1 d . . .
C19A C 0.4003(5) -0.1119(3) 0.5113(6) 0.043(2) Uani 1 1 d . . .
C20A C 0.4347(5) -0.1200(4) 0.5682(6) 0.048(3) Uani 1 1 d . . .
N21A N 0.4826(4) -0.1533(3) 0.5671(5) 0.0461(19) Uani 1 1 d . . .
C22A C 0.5218(6) -0.1644(4) 0.6145(7) 0.059(3) Uani 1 1 d . . .
C23A C 0.5129(7) -0.1399(4) 0.6643(6) 0.066(3) Uani 1 1 d . . .
H23A H 0.5381 -0.1475 0.6976 0.080 Uiso 1 1 calc R . .
C24A C 0.4670(6) -0.1045(5) 0.6643(6) 0.064(3) Uani 1 1 d . . .
H24A H 0.4618 -0.0871 0.6971 0.076 Uiso 1 1 calc R . .
C25A C 0.4287(7) -0.0947(4) 0.6159(7) 0.068(3) Uani 1 1 d . . .
H25A H 0.3979 -0.0703 0.6158 0.082 Uiso 1 1 calc R . .
C26A C 0.5722(6) -0.2014(4) 0.6090(6) 0.061(3) Uani 1 1 d . . .
N27A N 0.5885(5) -0.2136(3) 0.5537(6) 0.065(3) Uani 1 1 d . . .
C28A C 0.6384(7) -0.2456(4) 0.5468(8) 0.083(4) Uani 1 1 d . . .
C29A C 0.6593(8) -0.2555(5) 0.4842(8) 0.091(4) Uani 1 1 d . . .
H29A H 0.6292 -0.2385 0.4588 0.136 Uiso 1 1 calc R . .
H29B H 0.6528 -0.2866 0.4766 0.136 Uiso 1 1 calc R . .
H29C H 0.7089 -0.2476 0.4782 0.136 Uiso 1 1 calc R . .
C30A C 0.6731(9) -0.2668(6) 0.5940(10) 0.103(5) Uani 1 1 d . . .
H30A H 0.7089 -0.2880 0.5879 0.123 Uiso 1 1 calc R . .
C31A C 0.6532(10) -0.2557(7) 0.6464(9) 0.110(6) Uani 1 1 d . . .
H31A H 0.6730 -0.2702 0.6780 0.132 Uiso 1 1 calc R . .
C32A C 0.6007(8) -0.2210(6) 0.6549(8) 0.095(5) Uani 1 1 d . . .
H32A H 0.5870 -0.2125 0.6919 0.114 Uiso 1 1 calc R . .
N1B N 0.1783(6) -0.0580(3) 0.3806(6) 0.067(3) Uani 1 1 d . . .
C2B C 0.1315(7) -0.0918(5) 0.3937(8) 0.076(4) Uani 1 1 d . . .
C3B C 0.1083(7) -0.0984(6) 0.4528(10) 0.105(5) Uani 1 1 d . . .
H3BA H 0.1310 -0.0767 0.4771 0.157 Uiso 1 1 calc R . .
H3BB H 0.1218 -0.1277 0.4652 0.157 Uiso 1 1 calc R . .
H3BC H 0.0568 -0.0952 0.4551 0.157 Uiso 1 1 calc R . .
C4B C 0.1098(9) -0.1198(5) 0.3452(12) 0.107(7) Uani 1 1 d . . .
H4BA H 0.0779 -0.1431 0.3519 0.129 Uiso 1 1 calc R . .
C5B C 0.1344(10) -0.1130(6) 0.2909(9) 0.098(6) Uani 1 1 d . . .
H5BA H 0.1193 -0.1311 0.2609 0.117 Uiso 1 1 calc R . .
C6B C 0.1841(10) -0.0775(4) 0.2807(7) 0.089(5) Uani 1 1 d . . .
H6BA H 0.2017 -0.0721 0.2438 0.107 Uiso 1 1 calc R . .
C7B C 0.2054(8) -0.0514(5) 0.3261(7) 0.078(4) Uani 1 1 d . . .
C8B C 0.2580(7) -0.0129(4) 0.3215(7) 0.061(3) Uani 1 1 d . . .
N9B N 0.2676(5) 0.0106(3) 0.3670(6) 0.050(2) Uani 1 1 d . . .
C10B C 0.3163(6) 0.0431(4) 0.3688(7) 0.062(3) Uani 1 1 d . . .
C11B C 0.3568(8) 0.0524(5) 0.3200(7) 0.075(4) Uani 1 1 d . . .
H11B H 0.3903 0.0755 0.3208 0.091 Uiso 1 1 calc R . .
C12B C 0.3485(7) 0.0288(5) 0.2718(8) 0.081(4) Uani 1 1 d . . .
H12B H 0.3766 0.0346 0.2394 0.097 Uiso 1 1 calc R . .
C13B C 0.2946(9) -0.0062(5) 0.2711(7) 0.080(4) Uani 1 1 d . . .
H13B H 0.2855 -0.0231 0.2383 0.096 Uiso 1 1 calc R . .
C14B C 0.3273(5) 0.0648(4) 0.4245(6) 0.048(3) Uani 1 1 d . . .
N15B N 0.3079(4) 0.0404(3) 0.4693(5) 0.051(2) Uani 1 1 d . . .
C16B C 0.3286(6) 0.0535(4) 0.5220(6) 0.055(3) Uani 1 1 d . . .
H16B H 0.3136 0.0376 0.5542 0.066 Uiso 1 1 calc R . .
C17B C 0.3710(6) 0.0895(4) 0.5284(6) 0.060(3) Uani 1 1 d . . .
H17B H 0.3909 0.0954 0.5644 0.072 Uiso 1 1 calc R . .
N18B N 0.3853(4) 0.1166(3) 0.4858(6) 0.0471(19) Uani 1 1 d . . .
C19B C 0.3603(5) 0.1076(4) 0.4328(6) 0.051(3) Uani 1 1 d . . .
C20B C 0.3640(6) 0.1426(3) 0.3904(6) 0.053(3) Uani 1 1 d . . .
N21B N 0.4205(4) 0.1717(3) 0.3985(5) 0.051(2) Uani 1 1 d . . .
C22B C 0.4274(6) 0.2049(4) 0.3622(6) 0.055(3) Uani 1 1 d . . .
C23B C 0.3850(6) 0.2134(4) 0.3180(7) 0.061(3) Uani 1 1 d . . .
H23B H 0.3917 0.2383 0.2949 0.073 Uiso 1 1 calc R . .
C24B C 0.3284(8) 0.1825(4) 0.3077(7) 0.075(4) Uani 1 1 d . . .
H24B H 0.3000 0.1852 0.2749 0.090 Uiso 1 1 calc R . .
C25B C 0.3153(6) 0.1485(4) 0.3461(6) 0.062(3) Uani 1 1 d . . .
H25B H 0.2751 0.1301 0.3423 0.074 Uiso 1 1 calc R . .
C26B C 0.4908(6) 0.2343(4) 0.3778(7) 0.061(3) Uani 1 1 d . . .
N27B N 0.5203(5) 0.2281(3) 0.4293(6) 0.057(2) Uani 1 1 d . . .
C28B C 0.5769(6) 0.2542(4) 0.4460(7) 0.065(3) Uani 1 1 d . . .
C29B C 0.6107(7) 0.2420(4) 0.5055(7) 0.075(4) Uani 1 1 d . . .
H29D H 0.5844 0.2177 0.5222 0.113 Uiso 1 1 calc R . .
H29E H 0.6081 0.2673 0.5307 0.113 Uiso 1 1 calc R . .
H29F H 0.6602 0.2336 0.5004 0.113 Uiso 1 1 calc R . .
C30B C 0.6020(7) 0.2856(5) 0.4093(8) 0.084(4) Uani 1 1 d . . .
H30B H 0.6411 0.3028 0.4211 0.100 Uiso 1 1 calc R . .
C31B C 0.5736(8) 0.2937(5) 0.3563(8) 0.084(4) Uani 1 1 d . . .
H31B H 0.5923 0.3157 0.3325 0.100 Uiso 1 1 calc R . .
C32B C 0.5164(6) 0.2680(4) 0.3395(8) 0.076(4) Uani 1 1 d . . .
H32B H 0.4946 0.2724 0.3039 0.091 Uiso 1 1 calc R . .
Cl1A Cl -0.0419(5) 0.0945(3) 0.7577(5) 0.122(4) Uani 0.50 1 d PU A 1
O1A O -0.0315(5) 0.0497(3) 0.7840(5) 0.134(9) Uani 0.50 1 d PRU A 1
O2A O -0.1199(5) 0.1069(3) 0.7604(5) 0.101(9) Uani 0.50 1 d PRU A 1
O3A O 0.0016(5) 0.1279(3) 0.7901(5) 0.057(4) Uani 0.50 1 d PRU A 1
O4A O -0.0179(5) 0.0935(3) 0.6964(5) 0.097(6) Uani 0.50 1 d PRU A 1
Cl1X Cl -0.0577(4) 0.1177(3) 0.7508(5) 0.071(2) Uani 0.50 1 d PU B 2
O1X O -0.0091(4) 0.0839(3) 0.7738(5) 0.34(4) Uani 0.50 1 d PRU B 2
O2X O -0.1307(4) 0.1023(3) 0.7637(5) 0.171(19) Uani 0.50 1 d PRU B 2
O3X O -0.0459(4) 0.1617(3) 0.7757(5) 0.175(13) Uani 0.50 1 d PRU B 2
O4X O -0.0495(4) 0.1202(3) 0.6883(5) 0.111(7) Uani 0.50 1 d PRU B 2
Cl1B Cl 0.5000 0.0000 0.4688(4) 0.0976(19) Uani 1 2 d SDU . .
O1B O 0.4695(5) 0.0341(3) 0.4320(5) 0.100(3) Uani 1 1 d DU . .
O2B O 0.4461(4) -0.0203(3) 0.5056(5) 0.103(3) Uani 1 1 d DU . .
Cl1C Cl 0.15623(17) 0.28724(10) 0.6854(4) 0.0667(8) Uani 1 1 d U . .
O1C O 0.2078(6) 0.3230(3) 0.6995(6) 0.092(3) Uani 1 1 d U . .
O2C O 0.1900(5) 0.2470(3) 0.6972(6) 0.085(3) Uani 1 1 d U . .
O3C O 0.0923(4) 0.2935(3) 0.7210(5) 0.068(2) Uani 1 1 d U . .
O4C O 0.1368(5) 0.2909(3) 0.6266(5) 0.083(3) Uani 1 1 d U . .
N3F N 0.0000 0.0000 0.2958(8) 0.136(16) Uani 0.50 2 d SPDU . .
C2F C 0.0000 0.0000 0.3454(8) 0.073(9) Uani 0.50 2 d SPDU . .
C1F C 0.0000 0.0000 0.4100(8) 0.101(13) Uani 0.50 2 d SPDU . .
H1F1 H 0.0003 0.0301 0.4237 0.151 Uiso 0.25 1 d PR . .
H1F2 H 0.0422 -0.0152 0.4237 0.151 Uiso 0.25 1 d PR . .
H1F3 H -0.0425 -0.0149 0.4237 0.151 Uiso 0.25 1 d PR . .
N1E N 0.7219(7) 0.1729(4) 0.4248(5) 0.099(4) Uani 1 1 d DU . .
C2E C 0.7154(7) 0.1821(4) 0.3770(5) 0.076(4) Uani 1 1 d DU . .
C3E C 0.7054(11) 0.1974(7) 0.3160(6) 0.127(6) Uani 1 1 d DU . .
H3EA H 0.6946 0.1730 0.2908 0.191 Uiso 1 1 d R . .
H3EB H 0.7496 0.2113 0.3041 0.191 Uiso 1 1 d R . .
H3EC H 0.6668 0.2187 0.3146 0.191 Uiso 1 1 d R . .
Cl1D Cl 0.1446(4) 0.1055(3) 0.2630(5) 0.105(2) Uani 0.50 1 d PDU . .
O1D O 0.1708(7) 0.1520(3) 0.2607(8) 0.072(4) Uani 0.50 1 d PDU . .
O2D O 0.0681(6) 0.1052(6) 0.2839(9) 0.107(7) Uani 0.50 1 d PDU . .
O3D O 0.1905(9) 0.0773(5) 0.2989(9) 0.113(7) Uani 0.50 1 d PDU . .
O4D O 0.1451(13) 0.0874(7) 0.2018(7) 0.24(2) Uiso 0.50 1 d PD . .
C1G C 0.4905(12) 0.1813(6) 0.0972(8) 0.119(6) Uani 1 1 d DU . .
H1G1 H 0.5299 0.1864 0.1232 0.178 Uiso 1 1 d R . .
H1G2 H 0.4638 0.1556 0.1093 0.178 Uiso 1 1 d R . .
H1G3 H 0.4593 0.2068 0.0971 0.178 Uiso 1 1 d R . .
O1G O 0.5196(11) 0.1741(6) 0.0447(8) 0.179(7) Uani 1 1 d DU . .
H1G H 0.5588 0.1615 0.0466 0.215 Uiso 1 1 d R . .
Cl1E Cl 0.2192(5) 0.1537(3) 0.5303(7) 0.162(4) Uani 0.60 1 d PU . .
Cl1F Cl 0.1691(12) 0.0029(7) 0.1628(9) 0.178(6) Uani 0.40 1 d PU . .

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
Mn1A 0.0394(8) 0.0551(9) 0.0612(10) -0.0004(8) -0.0002(8) 0.0044(7)
Mn1B 0.0410(8) 0.0514(8) 0.0574(9) 0.0061(8) 0.0038(8) 0.0045(6)
N1A 0.044(5) 0.053(5) 0.079(7) -0.001(5) 0.018(5) 0.002(4)
C2A 0.041(6) 0.092(9) 0.097(10) -0.015(9) -0.004(7) 0.015(6)
C3A 0.072(8) 0.065(8) 0.113(12) 0.028(8) -0.009(8) 0.026(6)
C4A 0.048(7) 0.091(9) 0.122(13) -0.019(10) 0.005(8) 0.015(7)
C5A 0.048(7) 0.081(10) 0.153(17) 0.003(10) 0.035(9) 0.008(7)
C6A 0.038(6) 0.094(10) 0.100(10) -0.035(8) 0.010(6) 0.003(6)
C7A 0.027(5) 0.058(6) 0.088(9) -0.008(6) 0.001(5) -0.008(5)
C8A 0.038(5) 0.064(6) 0.046(6) -0.003(5) 0.003(5) -0.003(5)
N9A 0.035(4) 0.063(6) 0.066(6) -0.006(5) 0.008(4) 0.005(4)
C10A 0.041(5) 0.056(6) 0.047(6) 0.001(5) 0.006(5) 0.003(5)
C11A 0.032(5) 0.076(7) 0.055(6) -0.001(6) 0.010(5) -0.006(5)
C12A 0.048(6) 0.080(8) 0.065(8) 0.020(6) 0.002(6) -0.025(6)
C13A 0.047(6) 0.074(8) 0.068(8) -0.001(6) 0.004(6) 0.004(6)
C14A 0.041(5) 0.040(5) 0.059(7) -0.003(5) -0.001(5) -0.009(4)
N15A 0.048(5) 0.049(5) 0.058(5) -0.003(4) 0.014(5) -0.004(4)
C16A 0.050(6) 0.043(5) 0.047(6) 0.010(4) -0.011(5) 0.000(5)
C17A 0.051(6) 0.047(6) 0.048(6) -0.005(5) 0.009(5) 0.000(5)
N18A 0.035(4) 0.049(4) 0.052(5) -0.006(4) -0.007(4) -0.001(4)
C19A 0.034(5) 0.040(5) 0.055(6) -0.007(4) 0.000(5) -0.007(4)
C20A 0.034(5) 0.067(7) 0.044(6) -0.005(5) 0.013(4) -0.011(5)
N21A 0.047(5) 0.047(5) 0.044(5) -0.001(4) 0.002(4) -0.004(4)
C22A 0.037(6) 0.066(7) 0.073(8) 0.003(6) -0.002(5) -0.012(5)
C23A 0.061(7) 0.094(9) 0.044(6) -0.005(6) -0.007(5) 0.003(7)
C24A 0.050(6) 0.104(10) 0.037(6) -0.004(6) -0.003(5) -0.013(7)
C25A 0.061(7) 0.073(8) 0.070(8) -0.008(7) 0.024(6) -0.014(6)
C26A 0.050(6) 0.081(8) 0.053(7) -0.002(6) -0.031(6) 0.008(6)
N27A 0.049(5) 0.067(6) 0.079(7) 0.004(5) 0.000(5) 0.015(5)
C28A 0.075(8) 0.062(7) 0.112(12) 0.028(8) -0.015(8) 0.010(7)
C29A 0.079(8) 0.094(9) 0.099(11) -0.011(9) 0.006(9) 0.045(8)
C30A 0.078(10) 0.115(12) 0.115(14) 0.033(11) -0.023(9) 0.029(9)
C31A 0.104(13) 0.145(15) 0.082(12) 0.036(11) -0.021(10) 0.039(12)
C32A 0.082(10) 0.109(11) 0.093(12) 0.006(9) 0.006(9) 0.021(9)
N1B 0.065(6) 0.064(6) 0.072(7) -0.021(5) -0.011(5) -0.001(5)
C2B 0.064(8) 0.073(8) 0.090(10) -0.022(8) -0.033(8) 0.016(7)
C3B 0.058(8) 0.105(11) 0.150(17) 0.008(11) -0.016(10) -0.033(8)
C4B 0.089(11) 0.055(8) 0.18(2) -0.023(10) -0.070(13) -0.008(7)
C5B 0.119(14) 0.086(12) 0.088(12) -0.024(9) -0.048(11) 0.025(10)
C6B 0.141(14) 0.050(7) 0.076(9) -0.003(7) -0.027(9) 0.011(8)
C7B 0.079(9) 0.084(9) 0.072(9) -0.001(7) -0.028(7) 0.022(7)
C8B 0.071(8) 0.055(7) 0.055(8) 0.012(6) -0.007(6) 0.017(6)
N9B 0.051(5) 0.045(5) 0.056(6) 0.002(4) -0.002(4) 0.007(4)
C10B 0.049(6) 0.066(7) 0.071(8) 0.002(6) 0.000(6) 0.018(6)
C11B 0.077(9) 0.094(9) 0.056(8) -0.002(7) 0.013(7) 0.008(7)
C12B 0.052(7) 0.106(11) 0.085(10) -0.002(9) 0.011(7) 0.010(7)
C13B 0.097(10) 0.084(9) 0.058(8) -0.014(7) -0.013(8) 0.036(8)
C14B 0.023(4) 0.065(7) 0.057(6) 0.002(5) 0.003(4) 0.012(4)
N15B 0.033(4) 0.057(5) 0.063(6) 0.010(4) -0.001(4) -0.004(4)
C16B 0.049(6) 0.053(6) 0.062(7) 0.008(5) 0.010(5) -0.001(5)
C17B 0.048(6) 0.074(8) 0.059(7) 0.007(6) -0.009(5) 0.001(6)
N18B 0.030(4) 0.049(4) 0.063(5) 0.014(5) 0.005(4) 0.003(3)
C19B 0.029(5) 0.075(7) 0.048(6) -0.001(5) 0.002(4) 0.011(5)
C20B 0.049(6) 0.051(6) 0.059(7) 0.003(5) 0.008(5) 0.000(5)
N21B 0.032(4) 0.054(5) 0.067(6) 0.014(4) -0.009(4) 0.014(4)
C22B 0.060(7) 0.059(7) 0.046(6) 0.011(5) 0.007(5) 0.020(6)
C23B 0.059(7) 0.052(6) 0.071(8) 0.015(6) -0.001(6) 0.008(6)
C24B 0.084(9) 0.077(9) 0.064(8) 0.009(7) -0.007(7) 0.015(7)
C25B 0.058(7) 0.066(7) 0.062(7) 0.025(6) -0.020(6) 0.004(5)
C26B 0.044(6) 0.065(7) 0.074(8) 0.020(6) -0.004(6) -0.008(5)
N27B 0.052(5) 0.045(5) 0.074(7) 0.008(4) 0.008(5) 0.006(4)
C28B 0.048(6) 0.071(7) 0.075(8) 0.024(7) 0.001(6) -0.015(5)
C29B 0.064(7) 0.055(6) 0.106(11) -0.009(7) -0.018(7) -0.008(6)
C30B 0.058(7) 0.096(10) 0.096(11) 0.035(9) -0.008(7) -0.024(7)
C31B 0.075(9) 0.069(8) 0.108(12) 0.025(8) 0.027(9) -0.025(7)
C32B 0.054(7) 0.077(8) 0.096(10) 0.031(7) -0.005(7) 0.008(6)
Cl1A 0.107(7) 0.119(7) 0.140(8) -0.035(6) 0.002(6) -0.005(6)
O1A 0.129(12) 0.142(12) 0.131(12) 0.004(9) 0.001(9) 0.002(9)
O2A 0.080(11) 0.110(12) 0.112(13) -0.015(8) -0.011(8) -0.025(8)
O3A 0.044(6) 0.075(7) 0.051(7) -0.004(6) -0.013(6) 0.001(6)
O4A 0.101(10) 0.110(10) 0.081(9) -0.021(8) 0.001(8) -0.008(8)
Cl1X 0.056(4) 0.120(6) 0.038(3) 0.007(3) -0.011(3) -0.029(4)
O1X 0.33(4) 0.34(4) 0.35(4) 0.002(11) -0.002(11) 0.004(11)
O2X 0.16(2) 0.18(2) 0.17(2) -0.004(10) 0.003(10) -0.013(10)
O3X 0.172(15) 0.180(15) 0.172(16) 0.004(10) 0.013(10) -0.033(10)
O4X 0.108(10) 0.113(10) 0.111(11) 0.006(9) -0.008(9) -0.001(9)
Cl1B 0.042(2) 0.060(2) 0.191(6) 0.000 0.000 -0.0025(19)
O1B 0.075(5) 0.076(5) 0.149(8) 0.016(5) 0.011(5) 0.016(4)
O2B 0.071(5) 0.095(6) 0.144(8) 0.017(6) -0.006(5) -0.010(5)
Cl1C 0.0721(18) 0.0754(19) 0.0528(16) 0.0120(13) 0.0030(14) 0.0070(16)
O1C 0.089(6) 0.095(6) 0.091(6) -0.003(5) -0.006(5) -0.022(5)
O2C 0.089(5) 0.076(5) 0.091(6) 0.007(5) 0.024(5) 0.024(4)
O3C 0.070(4) 0.065(4) 0.068(5) 0.007(4) 0.015(4) 0.019(4)
O4C 0.097(6) 0.090(5) 0.061(5) 0.004(4) 0.003(4) 0.007(4)
N3F 0.136(18) 0.132(17) 0.141(18) 0.000 0.000 0.007(10)
C2F 0.073(9) 0.073(9) 0.074(9) 0.000 0.000 -0.0006(11)
C1F 0.094(15) 0.094(15) 0.113(16) 0.000 0.000 -0.015(10)
N1E 0.087(7) 0.092(7) 0.116(8) -0.018(6) 0.005(6) -0.025(6)
C2E 0.060(6) 0.073(7) 0.095(8) -0.002(6) -0.002(6) -0.024(5)
C3E 0.116(9) 0.129(10) 0.136(10) -0.003(8) 0.004(8) -0.001(8)
Cl1D 0.088(5) 0.121(6) 0.106(5) 0.011(4) -0.016(4) 0.016(4)
O1D 0.060(7) 0.076(8) 0.080(8) -0.012(7) -0.007(7) 0.018(7)
O2D 0.122(11) 0.096(9) 0.103(10) 0.007(8) 0.010(8) 0.016(8)
O3D 0.100(10) 0.110(10) 0.130(11) -0.006(9) -0.013(9) 0.005(8)
C1G 0.122(9) 0.099(9) 0.135(10) 0.015(8) -0.007(8) 0.005(8)
O1G 0.186(10) 0.160(10) 0.191(11) 0.000(8) -0.010(9) -0.019(8)
Cl1E 0.109(5) 0.137(6) 0.239(9) 0.008(6) 0.002(6) 0.044(5)
Cl1F 0.200(10) 0.196(10) 0.138(9) 0.032(7) -0.063(8) -0.053(8)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
Mn1A N9A 2.206(10) . ?
Mn1A N9B 2.213(9) . ?
Mn1A N1A 2.225(9) . ?
Mn1A N1B 2.244(10) . ?
Mn1A N15B 2.295(8) . ?
Mn1A N15A 2.328(8) . ?
Mn1B N21A 2.204(8) 2_655 ?
Mn1B N21B 2.205(9) . ?
Mn1B N27B 2.249(9) . ?
Mn1B N27A 2.251(10) 2_655 ?
Mn1B N18A 2.295(8) 2_655 ?
Mn1B N18B 2.361(8) . ?
N1A C7A 1.337(15) . ?
N1A C2A 1.395(16) . ?
C2A C4A 1.392(19) . ?
C2A C3A 1.46(2) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4A C5A 1.38(2) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.33(2) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.366(17) . ?
C6A H6AA 0.9300 . ?
C7A C8A 1.498(16) . ?
C8A N9A 1.321(13) . ?
C8A C13A 1.412(16) . ?
N9A C10A 1.344(13) . ?
C10A C11A 1.368(15) . ?
C10A C14A 1.565(14) . ?
C11A C12A 1.312(16) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.407(18) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
C14A N15A 1.329(14) . ?
C14A C19A 1.377(14) . ?
N15A C16A 1.315(13) . ?
C16A C17A 1.386(14) . ?
C16A H16A 0.9300 . ?
C17A N18A 1.328(13) . ?
C17A H17A 0.9300 . ?
N18A C19A 1.353(13) . ?
N18A Mn1B 2.295(8) 2_655 ?
C19A C20A 1.487(15) . ?
C20A N21A 1.339(13) . ?
C20A C25A 1.347(16) . ?
N21A C22A 1.360(14) . ?
N21A Mn1B 2.204(8) 2_655 ?
C22A C23A 1.380(18) . ?
C22A C26A 1.460(17) . ?
C23A C24A 1.363(18) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.360(18) . ?
C24A H24A 0.9300 . ?
C25A H25A 0.9300 . ?
C26A C32A 1.33(2) . ?
C26A N27A 1.368(16) . ?
N27A C28A 1.345(16) . ?
N27A Mn1B 2.251(10) 2_655 ?
C28A C30A 1.42(2) . ?
C28A C29A 1.53(2) . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C30A C31A 1.32(2) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.44(2) . ?
C31A H31A 0.9300 . ?
C32A H32A 0.9300 . ?
N1B C2B 1.369(19) . ?
N1B C7B 1.375(19) . ?
C2B C3B 1.45(2) . ?
C2B C4B 1.46(2) . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9600 . ?
C3B H3BC 0.9600 . ?
C4B C5B 1.36(3) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.43(3) . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.373(19) . ?
C6B H6BA 0.9300 . ?
C7B C8B 1.52(2) . ?
C8B N9B 1.283(15) . ?
C8B C13B 1.367(19) . ?
N9B C10B 1.331(15) . ?
C10B C11B 1.389(18) . ?
C10B C14B 1.463(17) . ?
C11B C12B 1.33(2) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.45(2) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
C14B N15B 1.321(13) . ?
C14B C19B 1.438(16) . ?
N15B C16B 1.341(14) . ?
C16B C17B 1.347(16) . ?
C16B H16B 0.9300 . ?
C17B N18B 1.308(15) . ?
C17B H17B 0.9300 . ?
N18B C19B 1.342(14) . ?
C19B C20B 1.444(16) . ?
C20B N21B 1.377(14) . ?
C20B C25B 1.379(15) . ?
N21B C22B 1.314(14) . ?
C22B C23B 1.316(16) . ?
C22B C26B 1.512(17) . ?
C23B C24B 1.422(19) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.378(17) . ?
C24B H24B 0.9300 . ?
C25B H25B 0.9300 . ?
C26B N27B 1.328(16) . ?
C26B C32B 1.430(17) . ?
N27B C28B 1.365(14) . ?
C28B C30B 1.355(17) . ?
C28B C29B 1.562(18) . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30B C31B 1.36(2) . ?
C30B H30B 0.9300 . ?
C31B C32B 1.368(19) . ?
C31B H31B 0.9300 . ?
C32B H32B 0.9300 . ?
Cl1A O4A 1.4917 . ?
Cl1A O3A 1.4920 . ?
Cl1A O2A 1.4921 . ?
Cl1A O1A 1.4929 . ?
Cl1X O1X 1.4599 . ?
Cl1X O3X 1.4600 . ?
Cl1X O4X 1.4605 . ?
Cl1X O2X 1.4605 . ?
Cl1B O1B 1.4498(11) . ?
Cl1B O1B 1.4498(11) 2_655 ?
Cl1B O2B 1.4498(11) 2_655 ?
Cl1B O2B 1.4498(11) . ?
Cl1C O2C 1.389(9) . ?
Cl1C O4C 1.415(10) . ?
Cl1C O3C 1.457(8) . ?
Cl1C O1C 1.474(10) . ?
N3F C2F 1.1500(11) . ?
C2F C1F 1.500(2) . ?
C1F H1F1 0.9600 . ?
C1F H1F2 0.9600 . ?
C1F H1F3 0.9600 . ?
N1E C2E 1.1499(11) . ?
C2E C3E 1.499(2) . ?
C3E H3EA 0.9600 . ?
C3E H3EB 0.9600 . ?
C3E H3EC 0.9600 . ?
Cl1D O3D 1.462(8) . ?
Cl1D O1D 1.482(8) . ?
Cl1D O2D 1.495(8) . ?
Cl1D O4D 1.521(9) . ?
C1G O1G 1.3498(11) . ?
C1G H1G1 0.9600 . ?
C1G H1G2 0.9600 . ?
C1G H1G3 0.9600 . ?
O1G H1G 0.8200 . ?

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
N9A Mn1A N9B 160.1(3) . . ?
N9A Mn1A N1A 73.2(3) . . ?
N9B Mn1A N1A 122.0(3) . . ?
N9A Mn1A N1B 115.6(4) . . ?
N9B Mn1A N1B 73.4(4) . . ?
N1A Mn1A N1B 110.1(4) . . ?
N9A Mn1A N15B 97.2(3) . . ?
N9B Mn1A N15B 71.9(3) . . ?
N1A Mn1A N15B 89.4(3) . . ?
N1B Mn1A N15B 145.3(4) . . ?
N9A Mn1A N15A 71.7(3) . . ?
N9B Mn1A N15A 92.1(3) . . ?
N1A Mn1A N15A 144.9(4) . . ?
N1B Mn1A N15A 86.3(3) . . ?
N15B Mn1A N15A 93.8(3) . . ?
N21A Mn1B N21B 159.9(3) 2_655 . ?
N21A Mn1B N27B 122.9(3) 2_655 . ?
N21B Mn1B N27B 71.7(3) . . ?
N21A Mn1B N27A 74.2(3) 2_655 2_655 ?
N21B Mn1B N27A 118.0(3) . 2_655 ?
N27B Mn1B N27A 104.1(3) . 2_655 ?
N21A Mn1B N18A 71.6(3) 2_655 2_655 ?
N21B Mn1B N18A 95.2(3) . 2_655 ?
N27B Mn1B N18A 93.5(3) . 2_655 ?
N27A Mn1B N18A 145.8(3) 2_655 2_655 ?
N21A Mn1B N18B 91.9(3) 2_655 . ?
N21B Mn1B N18B 72.4(3) . . ?
N27B Mn1B N18B 144.1(3) . . ?
N27A Mn1B N18B 93.2(3) 2_655 . ?
N18A Mn1B N18B 89.1(3) 2_655 . ?
C7A N1A C2A 119.6(10) . . ?
C7A N1A Mn1A 117.0(7) . . ?
C2A N1A Mn1A 123.0(9) . . ?
C4A C2A N1A 118.5(15) . . ?
C4A C2A C3A 124.4(14) . . ?
N1A C2A C3A 117.1(11) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C5A C4A C2A 120.3(15) . . ?
C5A C4A H4AA 119.9 . . ?
C2A C4A H4AA 119.9 . . ?
C6A C5A C4A 118.7(15) . . ?
C6A C5A H5AA 120.7 . . ?
C4A C5A H5AA 120.6 . . ?
C5A C6A C7A 122.5(16) . . ?
C5A C6A H6AA 118.7 . . ?
C7A C6A H6AA 118.7 . . ?
N1A C7A C6A 120.3(12) . . ?
N1A C7A C8A 114.4(9) . . ?
C6A C7A C8A 125.3(13) . . ?
N9A C8A C13A 122.8(10) . . ?
N9A C8A C7A 115.4(10) . . ?
C13A C8A C7A 121.8(10) . . ?
C8A N9A C10A 119.2(10) . . ?
C8A N9A Mn1A 116.4(7) . . ?
C10A N9A Mn1A 121.2(7) . . ?
N9A C10A C11A 123.0(9) . . ?
N9A C10A C14A 112.5(9) . . ?
C11A C10A C14A 124.2(9) . . ?
C12A C11A C10A 116.0(11) . . ?
C12A C11A H11A 122.0 . . ?
C10A C11A H11A 122.0 . . ?
C11A C12A C13A 125.8(11) . . ?
C11A C12A H12A 117.1 . . ?
C13A C12A H12A 117.1 . . ?
C12A C13A C8A 112.5(10) . . ?
C12A C13A H13A 123.7 . . ?
C8A C13A H13A 123.7 . . ?
N15A C14A C19A 123.6(9) . . ?
N15A C14A C10A 113.5(8) . . ?
C19A C14A C10A 122.8(10) . . ?
C16A N15A C14A 115.6(8) . . ?
C16A N15A Mn1A 126.8(7) . . ?
C14A N15A Mn1A 116.9(7) . . ?
N15A C16A C17A 122.7(9) . . ?
N15A C16A H16A 118.7 . . ?
C17A C16A H16A 118.7 . . ?
N18A C17A C16A 119.9(10) . . ?
N18A C17A H17A 120.1 . . ?
C16A C17A H17A 120.1 . . ?
C17A N18A C19A 118.7(8) . . ?
C17A N18A Mn1B 125.8(7) . 2_655 ?
C19A N18A Mn1B 115.4(6) . 2_655 ?
N18A C19A C14A 117.7(10) . . ?
N18A C19A C20A 114.7(8) . . ?
C14A C19A C20A 127.2(10) . . ?
N21A C20A C25A 119.5(11) . . ?
N21A C20A C19A 112.9(8) . . ?
C25A C20A C19A 127.1(11) . . ?
C20A N21A C22A 121.4(9) . . ?
C20A N21A Mn1B 120.3(7) . 2_655 ?
C22A N21A Mn1B 114.6(7) . 2_655 ?
N21A C22A C23A 119.0(11) . . ?
N21A C22A C26A 117.2(10) . . ?
C23A C22A C26A 123.8(11) . . ?
C24A C23A C22A 119.3(11) . . ?
C24A C23A H23A 120.3 . . ?
C22A C23A H23A 120.3 . . ?
C25A C24A C23A 119.7(12) . . ?
C25A C24A H24A 120.1 . . ?
C23A C24A H24A 120.1 . . ?
C20A C25A C24A 120.9(13) . . ?
C20A C25A H25A 119.6 . . ?
C24A C25A H25A 119.6 . . ?
C32A C26A N27A 123.3(12) . . ?
C32A C26A C22A 121.4(13) . . ?
N27A C26A C22A 115.3(10) . . ?
C28A N27A C26A 117.0(11) . . ?
C28A N27A Mn1B 127.8(10) . 2_655 ?
C26A N27A Mn1B 115.1(7) . 2_655 ?
N27A C28A C30A 122.7(17) . . ?
N27A C28A C29A 115.2(11) . . ?
C30A C28A C29A 121.9(14) . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C31A C30A C28A 118.1(16) . . ?
C31A C30A H30A 120.9 . . ?
C28A C30A H30A 120.9 . . ?
C30A C31A C32A 120.1(14) . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A H31A 119.9 . . ?
C26A C32A C31A 118.6(16) . . ?
C26A C32A H32A 120.7 . . ?
C31A C32A H32A 120.7 . . ?
C2B N1B C7B 122.8(11) . . ?
C2B N1B Mn1A 121.2(9) . . ?
C7B N1B Mn1A 115.2(9) . . ?
N1B C2B C3B 120.0(11) . . ?
N1B C2B C4B 115.5(16) . . ?
C3B C2B C4B 124.5(16) . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C5B C4B C2B 122.4(16) . . ?
C5B C4B H4BA 118.8 . . ?
C2B C4B H4BA 118.8 . . ?
C4B C5B C6B 119.0(14) . . ?
C4B C5B H5BA 120.5 . . ?
C6B C5B H5BA 120.5 . . ?
C7B C6B C5B 118.9(16) . . ?
C7B C6B H6BA 120.6 . . ?
C5B C6B H6BA 120.6 . . ?
C6B C7B N1B 121.3(15) . . ?
C6B C7B C8B 124.4(14) . . ?
N1B C7B C8B 114.2(11) . . ?
N9B C8B C13B 123.7(13) . . ?
N9B C8B C7B 116.8(11) . . ?
C13B C8B C7B 119.4(12) . . ?
C8B N9B C10B 121.6(10) . . ?
C8B N9B Mn1A 117.8(7) . . ?
C10B N9B Mn1A 117.4(8) . . ?
N9B C10B C11B 119.2(12) . . ?
N9B C10B C14B 116.8(10) . . ?
C11B C10B C14B 123.9(12) . . ?
C12B C11B C10B 121.0(14) . . ?
C12B C11B H11B 119.5 . . ?
C10B C11B H11B 119.5 . . ?
C11B C12B C13B 118.4(13) . . ?
C11B C12B H12B 120.8 . . ?
C13B C12B H12B 120.8 . . ?
C8B C13B C12B 116.0(13) . . ?
C8B C13B H13B 122.0 . . ?
C12B C13B H13B 122.0 . . ?
N15B C14B C19B 120.5(10) . . ?
N15B C14B C10B 114.2(10) . . ?
C19B C14B C10B 125.2(10) . . ?
C14B N15B C16B 118.5(9) . . ?
C14B N15B Mn1A 115.9(7) . . ?
C16B N15B Mn1A 125.2(7) . . ?
N15B C16B C17B 120.2(10) . . ?
N15B C16B H16B 119.9 . . ?
C17B C16B H16B 119.9 . . ?
N18B C17B C16B 122.5(11) . . ?
N18B C17B H17B 118.8 . . ?
C16B C17B H17B 118.8 . . ?
C17B N18B C19B 119.8(9) . . ?
C17B N18B Mn1B 127.5(8) . . ?
C19B N18B Mn1B 111.8(7) . . ?
N18B C19B C14B 116.8(9) . . ?
N18B C19B C20B 117.4(10) . . ?
C14B C19B C20B 125.7(10) . . ?
N21B C20B C25B 121.2(10) . . ?
N21B C20B C19B 114.0(10) . . ?
C25B C20B C19B 124.8(10) . . ?
C22B N21B C20B 118.0(9) . . ?
C22B N21B Mn1B 120.4(8) . . ?
C20B N21B Mn1B 118.0(7) . . ?
N21B C22B C23B 126.1(12) . . ?
N21B C22B C26B 111.4(10) . . ?
C23B C22B C26B 122.4(10) . . ?
C22B C23B C24B 116.3(11) . . ?
C22B C23B H23B 121.8 . . ?
C24B C23B H23B 121.8 . . ?
C25B C24B C23B 120.4(12) . . ?
C25B C24B H24B 119.8 . . ?
C23B C24B H24B 119.8 . . ?
C24B C25B C20B 117.5(11) . . ?
C24B C25B H25B 121.2 . . ?
C20B C25B H25B 121.2 . . ?
N27B C26B C32B 121.4(11) . . ?
N27B C26B C22B 117.0(9) . . ?
C32B C26B C22B 121.6(11) . . ?
C26B N27B C28B 119.4(9) . . ?
C26B N27B Mn1B 116.3(7) . . ?
C28B N27B Mn1B 124.2(8) . . ?
C30B C28B N27B 119.1(12) . . ?
C30B C28B C29B 125.7(11) . . ?
N27B C28B C29B 115.0(9) . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B C31B 124.1(13) . . ?
C28B C30B H30B 118.0 . . ?
C31B C30B H30B 118.0 . . ?
C30B C31B C32B 117.2(12) . . ?
C30B C31B H31B 121.4 . . ?
C32B C31B H31B 121.4 . . ?
C31B C32B C26B 118.7(13) . . ?
C31B C32B H32B 120.6 . . ?
C26B C32B H32B 120.6 . . ?
O4A Cl1A O3A 109.5 . . ?
O4A Cl1A O2A 109.5 . . ?
O3A Cl1A O2A 109.5 . . ?
O4A Cl1A O1A 109.4 . . ?
O3A Cl1A O1A 109.4 . . ?
O2A Cl1A O1A 109.4 . . ?
O1X Cl1X O3X 113.2 . . ?
O1X Cl1X O4X 109.6 . . ?
O3X Cl1X O4X 109.4 . . ?
O1X Cl1X O2X 105.9 . . ?
O3X Cl1X O2X 110.2 . . ?
O4X Cl1X O2X 108.4 . . ?
O1B Cl1B O1B 107.8(10) . 2_655 ?
O1B Cl1B O2B 108.5(6) . 2_655 ?
O1B Cl1B O2B 112.2(6) 2_655 2_655 ?
O1B Cl1B O2B 112.2(6) . . ?
O1B Cl1B O2B 108.5(6) 2_655 . ?
O2B Cl1B O2B 107.7(10) 2_655 . ?
O2C Cl1C O4C 111.8(6) . . ?
O2C Cl1C O3C 111.5(5) . . ?
O4C Cl1C O3C 109.3(6) . . ?
O2C Cl1C O1C 107.5(6) . . ?
O4C Cl1C O1C 108.9(6) . . ?
O3C Cl1C O1C 107.8(6) . . ?
N3F C2F C1F 180.000(2) . . ?
C2F C1F H1F1 109.5 . . ?
C2F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
C2F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
N1E C2E C3E 175.9(17) . . ?
C2E C3E H3EA 111.6 . . ?
C2E C3E H3EB 107.5 . . ?
H3EA C3E H3EB 109.5 . . ?
C2E C3E H3EC 109.3 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
O3D Cl1D O1D 112.2(7) . . ?
O3D Cl1D O2D 111.3(7) . . ?
O1D Cl1D O2D 109.1(7) . . ?
O3D Cl1D O4D 108.7(8) . . ?
O1D Cl1D O4D 107.5(8) . . ?
O2D Cl1D O4D 107.8(8) . . ?
O1G C1G H1G1 107.0 . . ?
O1G C1G H1G2 109.8 . . ?
H1G1 C1G H1G2 109.5 . . ?
O1G C1G H1G3 111.6 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
C1G O1G H1G 112.1 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.761
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.144


_database_code_depnum_ccdc_archive 'CCDC 919104'