# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1049182'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Mn(TpivPP)(1-MeIm)]THF'
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H70 Mn N10 O4, C4 H8 O'
_chemical_formula_sum            'C72 H78 Mn N10 O5'
_chemical_formula_weight         1218.38

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           monoclinic
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   18.5263(6)
_cell_length_b                   19.3393(6)
_cell_length_c                   18.2222(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.283(2)
_cell_angle_gamma                90.00
_cell_volume                     6528.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    149.95(10)
_cell_measurement_reflns_used    7111
_cell_measurement_theta_min      3.0392
_cell_measurement_theta_max      29.0081

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2580
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98347
_exptl_absorpt_correction_T_max  1.00000
_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      149.95(10)
_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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_reflns_number            23493
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5735
_reflns_number_gt                4251
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent,Version 1.171.35.19'
_computing_cell_refinement       'CrysAlisPro, Agilent,Version 1.171.35.19'
_computing_data_reduction        'CrysAlisPro, Agilent,Version 1.171.35.19'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)enCIFer (CCDC, 2005)'

_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)+(0.0618P)²+7.3074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5735
_refine_ls_number_parameters     424
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.069
_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 0.5000 0.60616(3) 0.7500 0.02777(18) Uani 1 2 d S . .
C1 C 0.74889(15) 0.64696(14) 0.85080(14) 0.0304(6) Uani 1 1 d . . .
C2 C 0.79229(17) 0.58886(16) 0.85534(17) 0.0442(8) Uani 1 1 d . . .
H2A H 0.7741 0.5465 0.8398 0.053 Uiso 1 1 calc R . .
C3 C 0.86205(18) 0.59229(18) 0.8824(2) 0.0558(9) Uani 1 1 d . . .
H3A H 0.8906 0.5528 0.8842 0.067 Uiso 1 1 calc R . .
C4 C 0.88880(17) 0.65470(18) 0.90668(17) 0.0476(8) Uani 1 1 d . . .
H4A H 0.9356 0.6572 0.9251 0.057 Uiso 1 1 calc R . .
C5 C 0.84683(16) 0.71348(16) 0.90396(15) 0.0391(7) Uani 1 1 d . . .
H5A H 0.8650 0.7553 0.9212 0.047 Uiso 1 1 calc R . .
C6 C 0.77699(15) 0.71007(14) 0.87529(14) 0.0317(6) Uani 1 1 d . . .
C7 C 0.40244(15) 0.62714(14) 1.00301(14) 0.0293(6) Uani 1 1 d . . .
C8 C 0.39630(16) 0.56600(15) 1.04255(15) 0.0372(7) Uani 1 1 d . . .
H8A H 0.4086 0.5243 1.0204 0.045 Uiso 1 1 calc R . .
C9 C 0.37207(16) 0.56612(18) 1.11449(16) 0.0427(8) Uani 1 1 d . . .
H9A H 0.3685 0.5249 1.1405 0.051 Uiso 1 1 calc R . .
C10 C 0.35345(16) 0.62748(18) 1.14706(15) 0.0408(8) Uani 1 1 d . . .
H10A H 0.3373 0.6275 1.1953 0.049 Uiso 1 1 calc R . .
C11 C 0.35831(16) 0.68947(16) 1.10929(14) 0.0383(7) Uani 1 1 d . . .
H11A H 0.3454 0.7307 1.1320 0.046 Uiso 1 1 calc R . .
C12 C 0.38269(15) 0.68951(14) 1.03708(14) 0.0320(6) Uani 1 1 d . . .
C13 C 0.75307(18) 0.83664(16) 0.86640(16) 0.0401(7) Uani 1 1 d . . .
C14 C 0.69327(18) 0.89025(16) 0.85552(17) 0.0457(8) Uani 1 1 d . . .
C15 C 0.7091(2) 0.9278(2) 0.7841(2) 0.0658(11) Uani 1 1 d . . .
H15A H 0.7567 0.9474 0.7864 0.099 Uiso 1 1 calc R . .
H15B H 0.6744 0.9640 0.7769 0.099 Uiso 1 1 calc R . .
H15C H 0.7064 0.8957 0.7440 0.099 Uiso 1 1 calc R . .
C16 C 0.6986(3) 0.9414(2) 0.9188(2) 0.0898(15) Uani 1 1 d . . .
H16A H 0.7463 0.9606 0.9205 0.135 Uiso 1 1 calc R . .
H16B H 0.6887 0.9180 0.9641 0.135 Uiso 1 1 calc R . .
H16C H 0.6641 0.9778 0.9116 0.135 Uiso 1 1 calc R . .
C17 C 0.6170(2) 0.8594(2) 0.8523(3) 0.0800(13) Uani 1 1 d . . .
H17A H 0.5824 0.8959 0.8453 0.120 Uiso 1 1 calc R . .
H17B H 0.6070 0.8358 0.8974 0.120 Uiso 1 1 calc R . .
H17C H 0.6138 0.8274 0.8121 0.120 Uiso 1 1 calc R . .
C18 C 0.38773(16) 0.81674(15) 1.01304(15) 0.0372(7) Uani 1 1 d . . .
C19 C 0.39488(17) 0.86898(14) 0.95010(16) 0.0370(7) Uani 1 1 d . . .
C20 C 0.4148(2) 0.83665(17) 0.87646(17) 0.0564(9) Uani 1 1 d . . .
H20A H 0.3787 0.8035 0.8626 0.085 Uiso 1 1 calc R . .
H20B H 0.4608 0.8140 0.8808 0.085 Uiso 1 1 calc R . .
H20C H 0.4176 0.8722 0.8398 0.085 Uiso 1 1 calc R . .
C21 C 0.45194(18) 0.92202(17) 0.97227(19) 0.0488(8) Uani 1 1 d . . .
H21A H 0.4389 0.9426 1.0183 0.073 Uiso 1 1 calc R . .
H21B H 0.4549 0.9573 0.9353 0.073 Uiso 1 1 calc R . .
H21C H 0.4979 0.8995 0.9771 0.073 Uiso 1 1 calc R . .
C22 C 0.32111(18) 0.90455(18) 0.9432(2) 0.0602(10) Uani 1 1 d . . .
H22A H 0.3086 0.9253 0.9893 0.090 Uiso 1 1 calc R . .
H22B H 0.2852 0.8710 0.9299 0.090 Uiso 1 1 calc R . .
H22C H 0.3234 0.9397 0.9060 0.090 Uiso 1 1 calc R . .
C(A1 C 0.61918(15) 0.63100(13) 0.63207(14) 0.0291(6) Uani 1 1 d . . .
C(A2 C 0.66672(15) 0.63860(13) 0.74295(14) 0.0287(6) Uani 1 1 d . . .
C(A3 C 0.61638(15) 0.63757(13) 0.87132(13) 0.0274(6) Uani 1 1 d . . .
C(A4 C 0.50710(15) 0.63038(13) 0.91928(13) 0.0283(6) Uani 1 1 d . . .
C(B1 C 0.69642(16) 0.63692(15) 0.62341(15) 0.0343(7) Uani 1 1 d . . .
H(BA H 0.7215 0.6371 0.5793 0.041 Uiso 1 1 calc R . .
C(B2 C 0.72540(16) 0.64224(14) 0.69147(14) 0.0332(6) Uani 1 1 d . . .
H(BB H 0.7741 0.6473 0.7029 0.040 Uiso 1 1 calc R . .
C(B3 C 0.62494(16) 0.63822(14) 0.95022(14) 0.0324(6) Uani 1 1 d . . .
H(BC H 0.6683 0.6412 0.9760 0.039 Uiso 1 1 calc R . .
C(B4 C 0.55831(16) 0.63363(14) 0.97950(14) 0.0316(6) Uani 1 1 d . . .
H(BD H 0.5473 0.6327 1.0292 0.038 Uiso 1 1 calc R . .
C(M1 C 0.67332(15) 0.64099(13) 0.82039(14) 0.0277(6) Uani 1 1 d . . .
C(M2 C 0.43160(15) 0.62782(13) 0.92619(13) 0.0285(6) Uani 1 1 d . . .
N1 N 0.60256(12) 0.63171(11) 0.70548(11) 0.0281(5) Uani 1 1 d . . .
N2 N 0.54440(12) 0.63264(11) 0.85423(11) 0.0283(5) Uani 1 1 d . . .
N3 N 0.73258(13) 0.76949(12) 0.87002(13) 0.0393(6) Uani 1 1 d . . .
H3B H 0.6868 0.7620 0.8690 0.047 Uiso 1 1 calc R . .
N4 N 0.38861(14) 0.75012(12) 0.99424(12) 0.0408(6) Uani 1 1 d . . .
H4B H 0.3937 0.7428 0.9480 0.049 Uiso 1 1 calc R . .
O1 O 0.81588(14) 0.85451(12) 0.87153(15) 0.0641(7) Uani 1 1 d . . .
O2 O 0.37821(18) 0.83597(13) 1.07633(13) 0.0792(9) Uani 1 1 d . . .
N5 N 0.4933(11) 0.4945(3) 0.7583(10) 0.030(2) Uani 0.50 1 d PU . .
N6 N 0.5079(8) 0.3828(3) 0.7395(7) 0.035(3) Uani 0.50 1 d PU . .
C23 C 0.4490(5) 0.4586(5) 0.8050(4) 0.0349(17) Uani 0.50 1 d PU . .
H23A H 0.4179 0.4788 0.8387 0.042 Uiso 0.50 1 calc PR . .
C24 C 0.4570(4) 0.3901(4) 0.7950(4) 0.0377(15) Uani 0.50 1 d PU . .
H24A H 0.4334 0.3549 0.8200 0.045 Uiso 0.50 1 calc PR . .
C25 C 0.5289(4) 0.4464(5) 0.7199(4) 0.0354(18) Uani 0.50 1 d PU . .
H25A H 0.5635 0.4559 0.6845 0.042 Uiso 0.50 1 calc PR . .
C26 C 0.5324(4) 0.3178(4) 0.7085(4) 0.065(2) Uani 0.50 1 d PU . .
H26A H 0.5091 0.2801 0.7332 0.097 Uiso 0.50 1 calc PR . .
H26B H 0.5838 0.3139 0.7147 0.097 Uiso 0.50 1 calc PR . .
H26C H 0.5207 0.3163 0.6572 0.097 Uiso 0.50 1 calc PR . .
C1S C 0.5320(7) 0.8552(6) 0.2718(7) 0.103(4) Uiso 0.50 1 d PD . .
H1S1 H 0.5706 0.8354 0.2428 0.124 Uiso 0.50 1 calc PR . .
H1S2 H 0.5152 0.8237 0.3094 0.124 Uiso 0.50 1 calc PR . .
C2S C 0.5456(4) 0.9352(4) 0.2992(3) 0.0422(16) Uiso 0.50 1 d PD . .
H2S1 H 0.5422 0.9259 0.3513 0.051 Uiso 0.50 1 calc PR . .
H2S2 H 0.5966 0.9390 0.2880 0.051 Uiso 0.50 1 calc PR . .
C3S C 0.5176(6) 0.9948(4) 0.2585(7) 0.097(3) Uiso 0.50 1 d PD . .
H3S1 H 0.5245 1.0408 0.2785 0.116 Uiso 0.50 1 calc PR . .
H3S2 H 0.5521 0.9899 0.2189 0.116 Uiso 0.50 1 calc PR . .
C4S C 0.4684(6) 0.9653(6) 0.2064(6) 0.091(3) Uiso 0.50 1 d PD . .
H4S1 H 0.4365 0.9943 0.1775 0.109 Uiso 0.50 1 calc PR . .
H4S2 H 0.5121 0.9620 0.1773 0.109 Uiso 0.50 1 calc PR . .
O1S O 0.4738(6) 0.8903(6) 0.2286(6) 0.162(5) Uiso 0.50 1 d PD . .


_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 N1 2.128(2) . ?
Mn1 N1 2.128(2) 2_656 ?
Mn1 N2 2.129(2) 2_656 ?
Mn1 N2 2.129(2) . ?
Mn1 N5 2.168(5) 2_656 ?
Mn1 N5 2.168(5) . ?
C1 C2 1.384(4) . ?
C1 C6 1.399(4) . ?
C1 C(M1 1.508(4) . ?
C2 C3 1.383(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.377(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.378(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.394(4) . ?
C5 H5A 0.9300 . ?
C6 N3 1.416(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.406(4) . ?
C7 C(M2 1.503(4) . ?
C8 C9 1.388(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.372(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.385(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.393(4) . ?
C11 H11A 0.9300 . ?
C12 N4 1.413(3) . ?
C13 O1 1.217(4) . ?
C13 N3 1.355(4) . ?
C13 C14 1.530(4) . ?
C14 C15 1.520(5) . ?
C14 C16 1.522(5) . ?
C14 C17 1.535(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O2 1.225(3) . ?
C18 N4 1.333(4) . ?
C18 C19 1.535(4) . ?
C19 C21 1.526(4) . ?
C19 C20 1.527(4) . ?
C19 C22 1.535(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C(A1 N1 1.374(3) . ?
C(A1 C(M2 1.416(4) 2_656 ?
C(A1 C(B1 1.445(4) . ?
C(A2 N1 1.374(3) . ?
C(A2 C(M1 1.417(3) . ?
C(A2 C(B2 1.441(4) . ?
C(A3 N2 1.371(3) . ?
C(A3 C(M1 1.410(4) . ?
C(A3 C(B3 1.446(3) . ?
C(A4 N2 1.376(3) . ?
C(A4 C(M2 1.406(4) . ?
C(A4 C(B4 1.448(4) . ?
C(B1 C(B2 1.353(4) . ?
C(B1 H(BA 0.9300 . ?
C(B2 H(BB 0.9300 . ?
C(B3 C(B4 1.350(4) . ?
C(B3 H(BC 0.9300 . ?
C(B4 H(BD 0.9300 . ?
C(M2 C(A1 1.416(4) 2_656 ?
N3 H3B 0.8600 . ?
N4 H4B 0.8600 . ?
N5 N5 0.39(3) 2_656 ?
N5 C25 1.092(12) 2_656 ?
N5 C25 1.339(14) . ?
N5 C23 1.373(15) . ?
N5 C23 1.722(16) 2_656 ?
N6 N6 0.48(2) 2_656 ?
N6 C24 0.917(13) 2_656 ?
N6 C25 1.340(11) . ?
N6 C24 1.393(14) . ?
N6 C26 1.453(9) . ?
N6 C25 1.591(12) 2_656 ?
N6 C26 1.745(11) 2_656 ?
N6 C23 1.858(11) 2_656 ?
C23 C24 1.345(12) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C1S O1S 1.495(10) . ?
C1S C2S 1.645(12) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C2S C4S 0.645(11) 2_655 ?
C2S O1S 1.066(11) 2_655 ?
C2S C3S 1.465(11) . ?
C2S C3S 1.947(12) 2_655 ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
C3S C3S 0.719(19) 2_655 ?
C3S C4S 0.896(12) 2_655 ?
C3S C4S 1.431(13) . ?
C3S C2S 1.947(12) 2_655 ?
C3S H3S1 0.9700 . ?
C3S H3S2 0.9700 . ?
C4S C2S 0.645(11) 2_655 ?
C4S C3S 0.896(12) 2_655 ?
C4S O1S 1.508(12) . ?
C4S C4S 1.97(2) 2_655 ?
C4S H4S1 0.9700 . ?
C4S H4S2 0.9700 . ?
O1S C1S 0.688(13) 2_655 ?
O1S C2S 1.066(11) 2_655 ?
O1S O1S 1.242(19) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N1 153.14(12) . 2_656 ?
N1 Mn1 N2 86.89(8) . 2_656 ?
N1 Mn1 N2 86.70(8) 2_656 2_656 ?
N1 Mn1 N2 86.70(8) . . ?
N1 Mn1 N2 86.89(8) 2_656 . ?
N2 Mn1 N2 152.16(12) 2_656 . ?
N1 Mn1 N5 98.8(5) . 2_656 ?
N1 Mn1 N5 108.0(5) 2_656 2_656 ?
N2 Mn1 N5 101.5(6) 2_656 2_656 ?
N2 Mn1 N5 106.3(6) . 2_656 ?
N1 Mn1 N5 108.0(5) . . ?
N1 Mn1 N5 98.8(5) 2_656 . ?
N2 Mn1 N5 106.3(6) 2_656 . ?
N2 Mn1 N5 101.5(6) . . ?
N5 Mn1 N5 10.4(7) 2_656 . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 C(M1 119.9(3) . . ?
C6 C1 C(M1 121.8(2) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 N3 121.6(3) . . ?
C1 C6 N3 118.1(2) . . ?
C8 C7 C12 118.6(2) . . ?
C8 C7 C(M2 121.4(2) . . ?
C12 C7 C(M2 120.0(2) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C11 C12 C7 120.2(3) . . ?
C11 C12 N4 123.3(3) . . ?
C7 C12 N4 116.5(2) . . ?
O1 C13 N3 122.5(3) . . ?
O1 C13 C14 120.6(3) . . ?
N3 C13 C14 116.9(3) . . ?
C15 C14 C16 109.0(3) . . ?
C15 C14 C13 107.0(3) . . ?
C16 C14 C13 107.4(3) . . ?
C15 C14 C17 109.6(3) . . ?
C16 C14 C17 109.7(3) . . ?
C13 C14 C17 114.1(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 N4 122.5(3) . . ?
O2 C18 C19 121.1(3) . . ?
N4 C18 C19 116.3(2) . . ?
C21 C19 C20 109.7(3) . . ?
C21 C19 C18 107.9(2) . . ?
C20 C19 C18 114.2(2) . . ?
C21 C19 C22 109.6(3) . . ?
C20 C19 C22 109.3(3) . . ?
C18 C19 C22 106.0(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C(A1 C(M2 125.4(3) . 2_656 ?
N1 C(A1 C(B1 109.4(2) . . ?
C(M2 C(A1 C(B1 125.2(2) 2_656 . ?
N1 C(A2 C(M1 124.6(2) . . ?
N1 C(A2 C(B2 109.6(2) . . ?
C(M1 C(A2 C(B2 125.8(2) . . ?
N2 C(A3 C(M1 125.7(2) . . ?
N2 C(A3 C(B3 109.2(2) . . ?
C(M1 C(A3 C(B3 125.1(3) . . ?
N2 C(A4 C(M2 125.6(2) . . ?
N2 C(A4 C(B4 108.8(2) . . ?
C(M2 C(A4 C(B4 125.6(2) . . ?
C(B2 C(B1 C(A1 107.1(2) . . ?
C(B2 C(B1 H(BA 126.4 . . ?
C(A1 C(B1 H(BA 126.4 . . ?
C(B1 C(B2 C(A2 107.2(3) . . ?
C(B1 C(B2 H(BB 126.4 . . ?
C(A2 C(B2 H(BB 126.4 . . ?
C(B4 C(B3 C(A3 107.2(2) . . ?
C(B4 C(B3 H(BC 126.4 . . ?
C(A3 C(B3 H(BC 126.4 . . ?
C(B3 C(B4 C(A4 107.5(2) . . ?
C(B3 C(B4 H(BD 126.3 . . ?
C(A4 C(B4 H(BD 126.3 . . ?
C(A3 C(M1 C(A2 126.4(2) . . ?
C(A3 C(M1 C1 117.3(2) . . ?
C(A2 C(M1 C1 116.4(2) . . ?
C(A4 C(M2 C(A1 126.1(2) . 2_656 ?
C(A4 C(M2 C7 116.5(2) . . ?
C(A1 C(M2 C7 117.3(2) 2_656 . ?
C(A2 N1 C(A1 106.7(2) . . ?
C(A2 N1 Mn1 127.22(17) . . ?
C(A1 N1 Mn1 125.00(18) . . ?
C(A3 N2 C(A4 107.4(2) . . ?
C(A3 N2 Mn1 126.18(17) . . ?
C(A4 N2 Mn1 124.59(17) . . ?
C13 N3 C6 128.2(3) . . ?
C13 N3 H3B 115.9 . . ?
C6 N3 H3B 115.9 . . ?
C18 N4 C12 131.2(2) . . ?
C18 N4 H4B 114.4 . . ?
C12 N4 H4B 114.4 . . ?
N5 N5 C25 121.4(9) 2_656 2_656 ?
N5 N5 C25 44.1(8) 2_656 . ?
C25 N5 C25 77.7(9) 2_656 . ?
N5 N5 C23 149.3(12) 2_656 . ?
C25 N5 C23 28.0(6) 2_656 . ?
C25 N5 C23 105.7(7) . . ?
N5 N5 C23 24.0(10) 2_656 2_656 ?
C25 N5 C23 97.8(7) 2_656 2_656 ?
C25 N5 C23 20.2(5) . 2_656 ?
C23 N5 C23 125.8(8) . 2_656 ?
N5 N5 Mn1 84.8(4) 2_656 . ?
C25 N5 Mn1 153.5(11) 2_656 . ?
C25 N5 Mn1 128.8(9) . . ?
C23 N5 Mn1 125.5(8) . . ?
C23 N5 Mn1 108.6(7) 2_656 . ?
N6 N6 C24 168(4) 2_656 2_656 ?
N6 N6 C25 112.9(6) 2_656 . ?
C24 N6 C25 57.8(7) 2_656 . ?
N6 N6 C24 8(2) 2_656 . ?
C24 N6 C24 164.9(10) 2_656 . ?
C25 N6 C24 107.3(7) . . ?
N6 N6 C26 120.0(5) 2_656 . ?
C24 N6 C26 69.1(8) 2_656 . ?
C25 N6 C26 126.9(10) . . ?
C24 N6 C26 125.8(8) . . ?
N6 N6 C25 50.9(6) 2_656 2_656 ?
C24 N6 C25 120.3(9) 2_656 2_656 ?
C25 N6 C25 62.5(7) . 2_656 ?
C24 N6 C25 44.8(5) . 2_656 ?
C26 N6 C25 170.5(9) . 2_656 ?
N6 N6 C26 46.1(4) 2_656 2_656 ?
C24 N6 C26 142.2(8) 2_656 2_656 ?
C25 N6 C26 158.8(8) . 2_656 ?
C24 N6 C26 52.2(5) . 2_656 ?
C26 N6 C26 73.9(7) . 2_656 ?
C25 N6 C26 96.9(7) 2_656 2_656 ?
N6 N6 C23 127.5(5) 2_656 2_656 ?
C24 N6 C23 43.2(7) 2_656 2_656 ?
C25 N6 C23 14.7(5) . 2_656 ?
C24 N6 C23 122.0(5) . 2_656 ?
C26 N6 C23 112.2(8) . 2_656 ?
C25 N6 C23 77.2(4) 2_656 2_656 ?
C26 N6 C23 172.7(8) 2_656 2_656 ?
C24 C23 N5 110.3(7) . . ?
C24 C23 H23A 124.8 . . ?
N5 C23 H23A 124.8 . . ?
C23 C24 N6 105.9(7) . . ?
C23 C24 H24A 127.0 . . ?
N6 C24 H24A 127.0 . . ?
N5 C25 N6 110.7(9) . . ?
N5 C25 H25A 124.6 . . ?
N6 C25 H25A 124.6 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1S C1S C2S 80.9(6) . . ?
O1S C1S H1S1 115.1 . . ?
C2S C1S H1S1 115.1 . . ?
O1S C1S H1S2 115.1 . . ?
C2S C1S H1S2 115.1 . . ?
H1S1 C1S H1S2 112.2 . . ?
C4S C2S O1S 121.7(16) 2_655 2_655 ?
C4S C2S C3S 21.4(12) 2_655 . ?
O1S C2S C3S 106.4(8) 2_655 . ?
C4S C2S C1S 137.7(15) 2_655 . ?
O1S C2S C1S 16.1(7) 2_655 . ?
C3S C2S C1S 122.2(7) . . ?
C4S C2S C3S 30.8(12) 2_655 2_655 ?
O1S C2S C3S 91.5(7) 2_655 2_655 ?
C3S C2S C3S 18.2(6) . 2_655 ?
C1S C2S C3S 107.6(6) . 2_655 ?
C4S C2S H2S1 106.9 2_655 . ?
O1S C2S H2S1 106.9 2_655 . ?
C3S C2S H2S1 128.1 . . ?
C1S C2S H2S1 96.5 . . ?
C3S C2S H2S1 126.6 2_655 . ?
C4S C2S H2S2 106.9 2_655 . ?
O1S C2S H2S2 106.9 2_655 . ?
C3S C2S H2S2 100.2 . . ?
C1S C2S H2S2 99.0 . . ?
C3S C2S H2S2 115.2 2_655 . ?
H2S1 C2S H2S2 106.7 . . ?
C3S C3S C4S 124(2) 2_655 2_655 ?
C3S C3S C4S 31.1(12) 2_655 . ?
C4S C3S C4S 113.6(14) 2_655 . ?
C3S C3S C2S 122.4(11) 2_655 . ?
C4S C3S C2S 15.3(9) 2_655 . ?
C4S C3S C2S 104.1(7) . . ?
C3S C3S C2S 39.4(7) 2_655 2_655 ?
C4S C3S C2S 100.3(11) 2_655 2_655 ?
C4S C3S C2S 13.3(5) . 2_655 ?
C2S C3S C2S 91.0(6) . 2_655 ?
C3S C3S H3S1 106.2 2_655 . ?
C4S C3S H3S1 106.2 2_655 . ?
C4S C3S H3S1 134.3 . . ?
C2S C3S H3S1 119.1 . . ?
C2S C3S H3S1 145.5 2_655 . ?
C3S C3S H3S2 106.2 2_655 . ?
C4S C3S H3S2 106.2 2_655 . ?
C4S C3S H3S2 83.5 . . ?
C2S C3S H3S2 93.8 . . ?
C2S C3S H3S2 86.4 2_655 . ?
H3S1 C3S H3S2 106.4 . . ?
C2S C4S C3S 143(2) 2_655 2_655 ?
C2S C4S C3S 135.9(16) 2_655 . ?
C3S C4S C3S 24.5(12) 2_655 . ?
C2S C4S O1S 37.0(11) 2_655 . ?
C3S C4S O1S 113.7(13) 2_655 . ?
C3S C4S O1S 99.5(8) . . ?
C2S C4S C4S 111.3(12) 2_655 2_655 ?
C3S C4S C4S 41.8(10) 2_655 2_655 ?
C3S C4S C4S 24.6(5) . 2_655 ?
O1S C4S C4S 75.2(5) . 2_655 ?
C2S C4S H4S1 101.1 2_655 . ?
C3S C4S H4S1 101.1 2_655 . ?
C3S C4S H4S1 120.9 . . ?
O1S C4S H4S1 137.9 . . ?
C4S C4S H4S1 142.9 2_655 . ?
C2S C4S H4S2 101.1 2_655 . ?
C3S C4S H4S2 101.1 2_655 . ?
C3S C4S H4S2 81.9 . . ?
O1S C4S H4S2 91.7 . . ?
C4S C4S H4S2 87.0 2_655 . ?
H4S1 C4S H4S2 104.5 . . ?
C1S O1S C2S 138.4(19) 2_655 2_655 ?
C1S O1S O1S 97.3(15) 2_655 2_655 ?
C2S O1S O1S 124.0(7) 2_655 2_655 ?
C1S O1S C1S 70.6(17) 2_655 . ?
C2S O1S C1S 149.4(10) 2_655 . ?
O1S O1S C1S 27.2(5) 2_655 . ?
C1S O1S C4S 159.5(19) 2_655 . ?
C2S O1S C4S 21.4(6) 2_655 . ?
O1S O1S C4S 102.7(6) 2_655 . ?
C1S O1S C4S 128.7(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.050

_vrf_PLAT430_1MnTpivPP1_MeIm     
;
PROBLEM: Short Inter D...A Contact  O1S    ..  O1S     ..       1.24 Ang.  
RESPONSE: This close contact is a result of two near contacts from
separate disordered components. The tetrahydrofuran molecules exhibit two
orientation disorder which results in this apparent contact.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1049183'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Mn(TpivPP)(1-EtIm)]CH2Cl2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H72 Mn N10 O4, C H2 Cl2'
_chemical_formula_sum            'C70 H74 Cl2 Mn N10 O4'
_chemical_formula_weight         1245.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.5198(7)
_cell_length_b                   19.3485(6)
_cell_length_c                   18.1151(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5590(10)
_cell_angle_gamma                90.00
_cell_volume                     6490.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.935
_cell_measurement_theta_max      0.967

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2620
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9347
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_process_details   
'Sheldrick, G. M. (2008) SADABS. University of Göttingen, Germany.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Brucker Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            135851
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         26.39
_reflns_number_total             13283
_reflns_number_gt                10174
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2007; Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)/enCIFer (CCDC, 2005)'

_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)+(0.0728P)²+8.1702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13283
_refine_ls_number_parameters     848
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1633
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.055
_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 0.256723(18) 0.35946(2) 0.246519(18) 0.02339(11) Uani 1 1 d . . .
C(A1 C 0.37464(12) 0.38324(12) 0.36946(13) 0.0239(5) Uani 1 1 d . . .
C(A2 C 0.26553(13) 0.37679(12) 0.41744(13) 0.0235(5) Uani 1 1 d . . .
C(A3 C 0.13912(13) 0.38130(12) 0.36615(13) 0.0239(5) Uani 1 1 d . . .
C(A4 C 0.09114(12) 0.39244(12) 0.25475(13) 0.0231(5) Uani 1 1 d . . .
C(A5 C 0.14016(12) 0.39489(12) 0.12582(13) 0.0236(5) Uani 1 1 d . . .
C(A6 C 0.24888(13) 0.38798(12) 0.07724(13) 0.0242(5) Uani 1 1 d . . .
C(A7 C 0.37519(13) 0.38657(13) 0.12854(13) 0.0255(5) Uani 1 1 d . . .
C(A8 C 0.42341(12) 0.38820(13) 0.24059(13) 0.0250(5) Uani 1 1 d . . .
C(B1 C 0.38353(13) 0.38185(13) 0.44877(14) 0.0283(5) Uani 1 1 d . A .
H(BA H 0.4280 0.3837 0.4753 0.034 Uiso 1 1 calc R . .
C(B2 C 0.31684(13) 0.37751(13) 0.47836(13) 0.0281(5) Uani 1 1 d . A .
H(BB H 0.3058 0.3753 0.5294 0.034 Uiso 1 1 calc R . .
C(B3 C 0.06177(13) 0.38710(14) 0.37501(14) 0.0292(5) Uani 1 1 d . A .
H(BC H 0.0364 0.3859 0.4203 0.035 Uiso 1 1 calc R . .
C(B4 C 0.03222(13) 0.39447(14) 0.30689(13) 0.0284(5) Uani 1 1 d . A .
H(BD H -0.0176 0.3999 0.2954 0.034 Uiso 1 1 calc R . .
C(B5 C 0.13084(13) 0.39647(14) 0.04665(13) 0.0289(5) Uani 1 1 d . A .
H(BE H 0.0863 0.4000 0.0205 0.035 Uiso 1 1 calc R . .
C(B6 C 0.19741(13) 0.39199(14) 0.01658(13) 0.0295(5) Uani 1 1 d . A .
H(BF H 0.2083 0.3916 -0.0346 0.035 Uiso 1 1 calc R . .
C(B7 C 0.45266(13) 0.39188(14) 0.12022(14) 0.0312(6) Uani 1 1 d . A .
H(BG H 0.4781 0.3939 0.0750 0.037 Uiso 1 1 calc R . .
C(B8 C 0.48220(13) 0.39346(14) 0.18880(14) 0.0307(6) Uani 1 1 d . A .
H(BH H 0.5321 0.3973 0.2007 0.037 Uiso 1 1 calc R . .
C(M1 C 0.18989(13) 0.37545(12) 0.42407(13) 0.0237(5) Uani 1 1 d . A .
C(M2 C 0.08382(12) 0.39695(12) 0.17748(13) 0.0237(5) Uani 1 1 d . A .
C(M3 C 0.32455(13) 0.38533(12) 0.07029(13) 0.0246(5) Uani 1 1 d . A .
C(M4 C 0.43105(13) 0.38734(13) 0.31795(13) 0.0255(5) Uani 1 1 d . A .
N1 N 0.30232(10) 0.38033(10) 0.35221(11) 0.0241(4) Uani 1 1 d . A .
N2 N 0.15537(10) 0.38445(10) 0.29246(11) 0.0237(4) Uani 1 1 d . A .
N3 N 0.21249(10) 0.38966(10) 0.14283(10) 0.0236(4) Uani 1 1 d . A .
N4 N 0.35925(10) 0.38459(11) 0.20230(11) 0.0253(4) Uani 1 1 d . A .
N5 N 0.14545(15) 0.49449(12) 0.49752(12) 0.0417(6) Uani 1 1 d . . .
H5A H 0.1649 0.4895 0.4537 0.050 Uiso 1 1 calc R . .
N6 N 0.01978(11) 0.52661(11) 0.13769(13) 0.0320(5) Uani 1 1 d . . .
H6A H 0.0667 0.5200 0.1406 0.038 Uiso 1 1 calc R . .
N7 N 0.37147(13) 0.50682(11) -0.00033(12) 0.0352(5) Uani 1 1 d . . .
H7A H 0.3813 0.5037 0.0472 0.042 Uiso 1 1 calc R . .
N8 N 0.48673(12) 0.51388(12) 0.36954(14) 0.0393(6) Uani 1 1 d . . .
H8A H 0.4404 0.5037 0.3696 0.047 Uiso 1 1 calc R . .
C1 C 0.16105(12) 0.37140(13) 0.50126(13) 0.0250(5) Uani 1 1 d . . .
C2 C 0.15632(14) 0.30841(15) 0.53808(15) 0.0339(6) Uani 1 1 d . A .
H2A H 0.1709 0.2672 0.5140 0.041 Uiso 1 1 calc R . .
C3 C 0.13031(14) 0.30532(17) 0.61013(15) 0.0398(7) Uani 1 1 d . . .
H3A H 0.1268 0.2621 0.6348 0.048 Uiso 1 1 calc R A .
C4 C 0.10987(14) 0.36507(18) 0.64517(15) 0.0410(7) Uani 1 1 d . A .
H4A H 0.0926 0.3629 0.6943 0.049 Uiso 1 1 calc R . .
C5 C 0.11406(15) 0.42862(17) 0.60992(14) 0.0394(7) Uani 1 1 d . . .
H5B H 0.0999 0.4696 0.6348 0.047 Uiso 1 1 calc R A .
C6 C 0.13921(14) 0.43182(14) 0.53790(13) 0.0312(6) Uani 1 1 d . A .
C7 C 0.00806(12) 0.40269(13) 0.14697(13) 0.0242(5) Uani 1 1 d . . .
C8 C -0.03300(14) 0.34321(14) 0.13731(15) 0.0315(6) Uani 1 1 d . A .
H8B H -0.0127 0.2996 0.1496 0.038 Uiso 1 1 calc R . .
C9 C -0.10292(14) 0.34645(15) 0.11019(16) 0.0369(6) Uani 1 1 d . . .
H9A H -0.1303 0.3053 0.1038 0.044 Uiso 1 1 calc R A .
C10 C -0.13286(14) 0.40966(15) 0.09242(15) 0.0352(6) Uani 1 1 d . A .
H10A H -0.1811 0.4119 0.0741 0.042 Uiso 1 1 calc R . .
C11 C -0.09335(13) 0.46962(14) 0.10103(14) 0.0311(6) Uani 1 1 d . . .
H11A H -0.1141 0.5129 0.0880 0.037 Uiso 1 1 calc R A .
C12 C -0.02285(13) 0.46660(13) 0.12890(13) 0.0261(5) Uani 1 1 d . A .
C13 C 0.35409(12) 0.38366(13) -0.00687(13) 0.0240(5) Uani 1 1 d . . .
C14 C 0.35948(13) 0.32187(14) -0.04534(14) 0.0301(5) Uani 1 1 d . A .
H14A H 0.3448 0.2801 -0.0224 0.036 Uiso 1 1 calc R . .
C15 C 0.38587(14) 0.32012(15) -0.11674(15) 0.0338(6) Uani 1 1 d . . .
H15A H 0.3887 0.2775 -0.1427 0.041 Uiso 1 1 calc R A .
C16 C 0.40806(14) 0.38069(15) -0.14993(14) 0.0338(6) Uani 1 1 d . A .
H16A H 0.4264 0.3796 -0.1987 0.041 Uiso 1 1 calc R . .
C17 C 0.40380(14) 0.44299(14) -0.11257(14) 0.0319(6) Uani 1 1 d . . .
H17A H 0.4196 0.4844 -0.1355 0.038 Uiso 1 1 calc R A .
C18 C 0.37634(13) 0.44473(13) -0.04135(13) 0.0265(5) Uani 1 1 d . A .
C19 C 0.50694(13) 0.39305(13) 0.34764(13) 0.0264(5) Uani 1 1 d . . .
C20 C 0.55235(14) 0.33590(14) 0.34846(14) 0.0321(6) Uani 1 1 d . A .
H20A H 0.5344 0.2923 0.3327 0.039 Uiso 1 1 calc R . .
C21 C 0.62356(14) 0.34177(15) 0.37194(15) 0.0373(6) Uani 1 1 d . . .
H21A H 0.6542 0.3024 0.3720 0.045 Uiso 1 1 calc R A .
C22 C 0.64984(14) 0.40471(16) 0.39520(15) 0.0375(6) Uani 1 1 d . A .
H22A H 0.6989 0.4086 0.4106 0.045 Uiso 1 1 calc R . .
C23 C 0.60556(14) 0.46238(15) 0.39642(15) 0.0354(6) Uani 1 1 d . . .
H23A H 0.6236 0.5054 0.4139 0.043 Uiso 1 1 calc R A .
C24 C 0.53428(13) 0.45668(14) 0.37179(14) 0.0297(5) Uani 1 1 d . A .
C25 C 0.12731(16) 0.55937(16) 0.51362(16) 0.0409(7) Uani 1 1 d . . .
C26 C 0.13714(15) 0.61211(15) 0.45215(15) 0.0359(6) Uani 1 1 d . . .
C27 C 0.06553(17) 0.65151(18) 0.4465(2) 0.0553(9) Uani 1 1 d . . .
H27A H 0.0273 0.6200 0.4300 0.083 Uiso 1 1 calc R . .
H27B H 0.0702 0.6894 0.4110 0.083 Uiso 1 1 calc R . .
H27C H 0.0533 0.6704 0.4950 0.083 Uiso 1 1 calc R . .
C28 C 0.19594(16) 0.66317(18) 0.47774(19) 0.0498(8) Uani 1 1 d . . .
H28A H 0.2423 0.6390 0.4817 0.075 Uiso 1 1 calc R . .
H28B H 0.1832 0.6822 0.5260 0.075 Uiso 1 1 calc R . .
H28C H 0.1998 0.7008 0.4418 0.075 Uiso 1 1 calc R . .
C29 C 0.1562(2) 0.58251(17) 0.37708(17) 0.0531(8) Uani 1 1 d . . .
H29A H 0.1186 0.5500 0.3612 0.080 Uiso 1 1 calc R . .
H29B H 0.2026 0.5584 0.3806 0.080 Uiso 1 1 calc R . .
H29C H 0.1597 0.6201 0.3410 0.080 Uiso 1 1 calc R . .
C30 C -0.00256(14) 0.59315(14) 0.14224(15) 0.0340(6) Uani 1 1 d . . .
C31 C 0.05619(16) 0.64857(15) 0.15074(16) 0.0379(6) Uani 1 1 d . . .
C32 C 0.0474(3) 0.6975(2) 0.0847(2) 0.0775(13) Uani 1 1 d . . .
H32A H 0.0837 0.7342 0.0879 0.116 Uiso 1 1 calc R . .
H32B H -0.0010 0.7181 0.0853 0.116 Uiso 1 1 calc R . .
H32C H 0.0537 0.6716 0.0388 0.116 Uiso 1 1 calc R . .
C33 C 0.04027(18) 0.68861(18) 0.22156(18) 0.0496(8) Uani 1 1 d . . .
H33A H 0.0464 0.6580 0.2642 0.074 Uiso 1 1 calc R . .
H33B H -0.0095 0.7058 0.2198 0.074 Uiso 1 1 calc R . .
H33C H 0.0737 0.7277 0.2260 0.074 Uiso 1 1 calc R . .
C34 C 0.13280(17) 0.6199(2) 0.1536(2) 0.0644(11) Uani 1 1 d . . .
H34A H 0.1379 0.5888 0.1960 0.097 Uiso 1 1 calc R . .
H34B H 0.1672 0.6582 0.1586 0.097 Uiso 1 1 calc R . .
H34C H 0.1425 0.5944 0.1080 0.097 Uiso 1 1 calc R . .
C35 C 0.35357(14) 0.57027(14) -0.02539(15) 0.0321(6) Uani 1 1 d . . .
C36 C 0.34933(15) 0.62653(15) 0.03475(17) 0.0392(7) Uani 1 1 d . . .
C37 C 0.29182(17) 0.67860(17) 0.0119(2) 0.0521(9) Uani 1 1 d . . .
H37A H 0.2884 0.7148 0.0496 0.078 Uiso 1 1 calc R . .
H37B H 0.2451 0.6551 0.0069 0.078 Uiso 1 1 calc R . .
H37C H 0.3048 0.6995 -0.0354 0.078 Uiso 1 1 calc R . .
C38 C 0.3320(3) 0.5977(2) 0.1108(2) 0.0704(12) Uani 1 1 d . . .
H38A H 0.3690 0.5640 0.1254 0.106 Uiso 1 1 calc R . .
H38B H 0.2846 0.5751 0.1092 0.106 Uiso 1 1 calc R . .
H38C H 0.3312 0.6356 0.1468 0.106 Uiso 1 1 calc R . .
C39 C 0.42325(17) 0.66143(19) 0.0373(3) 0.0676(12) Uani 1 1 d . . .
H39A H 0.4600 0.6276 0.0522 0.101 Uiso 1 1 calc R . .
H39B H 0.4225 0.6994 0.0731 0.101 Uiso 1 1 calc R . .
H39C H 0.4347 0.6797 -0.0116 0.101 Uiso 1 1 calc R . .
C40 C 0.50258(14) 0.58165(14) 0.36738(14) 0.0336(6) Uani 1 1 d . . .
C41 C 0.43796(16) 0.63073(15) 0.35829(17) 0.0401(7) Uani 1 1 d U . .
C42 C 0.4326(4) 0.6709(3) 0.4286(3) 0.124(2) Uani 1 1 d U . .
H42A H 0.4776 0.6963 0.4373 0.186 Uiso 1 1 calc R . .
H42B H 0.4243 0.6390 0.4698 0.186 Uiso 1 1 calc R . .
H42C H 0.3923 0.7036 0.4249 0.186 Uiso 1 1 calc R . .
C43 C 0.4512(2) 0.6768(3) 0.2946(3) 0.0921(17) Uani 1 1 d U . .
H43A H 0.4975 0.7006 0.3015 0.138 Uiso 1 1 calc R . .
H43B H 0.4123 0.7111 0.2909 0.138 Uiso 1 1 calc R . .
H43C H 0.4525 0.6494 0.2491 0.138 Uiso 1 1 calc R . .
C44 C 0.3649(2) 0.5934(2) 0.3501(4) 0.109(2) Uani 1 1 d . . .
H44A H 0.3263 0.6276 0.3444 0.164 Uiso 1 1 calc R . .
H44B H 0.3562 0.5654 0.3941 0.164 Uiso 1 1 calc R . .
H44C H 0.3658 0.5635 0.3065 0.164 Uiso 1 1 calc R . .
O1 O 0.10561(16) 0.57669(14) 0.57512(13) 0.0673(7) Uani 1 1 d . . .
O2 O -0.06590(12) 0.60982(11) 0.13897(16) 0.0603(7) Uani 1 1 d . . .
O3 O 0.34379(15) 0.58281(12) -0.09063(12) 0.0607(7) Uani 1 1 d . . .
O4 O 0.56388(11) 0.60359(11) 0.37302(14) 0.0512(6) Uani 1 1 d . . .
C50 C 0.3078(3) 0.2141(3) 0.1917(3) 0.0324(10) Uani 0.657(5) 1 d P A 1
H50 H 0.3389 0.2344 0.1563 0.039 Uiso 0.657(5) 1 calc PR A 1
C51 C 0.2289(3) 0.2016(3) 0.2773(3) 0.0301(11) Uani 0.657(5) 1 d P A 1
H51 H 0.1938 0.2110 0.3138 0.036 Uiso 0.657(5) 1 calc PR A 1
C52 C 0.3019(2) 0.1455(2) 0.2045(2) 0.0327(10) Uani 0.657(5) 1 d P A 1
H52 H 0.3275 0.1096 0.1805 0.039 Uiso 0.657(5) 1 calc PR A 1
C53 C 0.2311(3) 0.0739(2) 0.2971(3) 0.0441(12) Uani 0.657(5) 1 d P A 1
H53A H 0.1781 0.0726 0.3029 0.053 Uiso 0.657(5) 1 calc PR A 1
H53B H 0.2535 0.0730 0.3469 0.053 Uiso 0.657(5) 1 calc PR A 1
C49B C 0.2558(14) 0.0095(12) 0.2530(13) 0.059(3) Uani 0.657(5) 1 d PU A 1
H49D H 0.2415 -0.0325 0.2793 0.089 Uiso 0.657(5) 1 calc PR A 1
H49E H 0.3085 0.0103 0.2480 0.089 Uiso 0.657(5) 1 calc PR A 1
H49F H 0.2332 0.0100 0.2039 0.089 Uiso 0.657(5) 1 calc PR A 1
N9B N 0.2620(5) 0.2503(6) 0.2373(4) 0.0300(17) Uani 0.657(5) 1 d P A 1
N10B N 0.2515(7) 0.1380(7) 0.2594(5) 0.0246(18) Uani 0.657(5) 1 d P A 1
C45 C 0.2012(6) 0.2152(5) 0.3035(5) 0.0298(19) Uani 0.343(5) 1 d P A 2
H45 H 0.1702 0.2389 0.3364 0.036 Uiso 0.343(5) 1 calc PR A 2
C46 C 0.2822(5) 0.1961(4) 0.2197(5) 0.0241(17) Uani 0.343(5) 1 d PU A 2
H46 H 0.3183 0.2033 0.1836 0.029 Uiso 0.343(5) 1 calc PR A 2
C47 C 0.2056(5) 0.1461(4) 0.2953(4) 0.0287(19) Uani 0.343(5) 1 d P A 2
H47 H 0.1787 0.1123 0.3212 0.034 Uiso 0.343(5) 1 calc PR A 2
C48 C 0.2770(5) 0.0679(4) 0.2100(5) 0.041(2) Uani 0.343(5) 1 d P A 2
H48A H 0.3302 0.0639 0.2069 0.049 Uiso 0.343(5) 1 calc PR A 2
H48B H 0.2564 0.0633 0.1596 0.049 Uiso 0.343(5) 1 calc PR A 2
C49A C 0.246(3) 0.010(2) 0.261(3) 0.064(7) Uani 0.343(5) 1 d PU A 2
H49A H 0.2608 -0.0354 0.2421 0.095 Uiso 0.343(5) 1 calc PR A 2
H49B H 0.1936 0.0129 0.2619 0.095 Uiso 0.343(5) 1 calc PR A 2
H49C H 0.2657 0.0159 0.3113 0.095 Uiso 0.343(5) 1 calc PR A 2
N9A N 0.2495(9) 0.2455(10) 0.2557(8) 0.020(2) Uani 0.343(5) 1 d PU A 2
N10A N 0.2578(16) 0.1337(15) 0.2407(9) 0.025(3) Uani 0.343(5) 1 d PU A 2
C1S C 0.24879(17) 0.66971(17) 0.76732(19) 0.0485(8) Uani 1 1 d . . .
H1SA H 0.2966 0.6521 0.7522 0.058 Uiso 1 1 calc R . .
H1SB H 0.2343 0.6447 0.8125 0.058 Uiso 1 1 calc R . .
Cl1S Cl 0.18546(5) 0.65416(5) 0.69684(5) 0.0582(2) Uani 1 1 d . . .
Cl2S Cl 0.25494(6) 0.75850(5) 0.78631(7) 0.0767(3) Uani 1 1 d . . .


_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 N2 2.117(2) . ?
Mn1 N9B 2.120(13) . ?
Mn1 N1 2.124(2) . ?
Mn1 N3 2.1239(19) . ?
Mn1 N4 2.124(2) . ?
Mn1 N9A 2.216(19) . ?
C(A1 N1 1.374(3) . ?
C(A1 C(M4 1.410(3) . ?
C(A1 C(B1 1.445(3) . ?
C(A2 N1 1.372(3) . ?
C(A2 C(M1 1.407(3) . ?
C(A2 C(B2 1.449(3) . ?
C(A3 N2 1.373(3) . ?
C(A3 C(M1 1.406(3) . ?
C(A3 C(B3 1.447(3) . ?
C(A4 N2 1.375(3) . ?
C(A4 C(M2 1.408(3) . ?
C(A4 C(B4 1.451(3) . ?
C(A5 N3 1.375(3) . ?
C(A5 C(M2 1.409(3) . ?
C(A5 C(B5 1.443(3) . ?
C(A6 N3 1.372(3) . ?
C(A6 C(M3 1.409(3) . ?
C(A6 C(B6 1.450(3) . ?
C(A7 N4 1.372(3) . ?
C(A7 C(M3 1.405(3) . ?
C(A7 C(B7 1.448(3) . ?
C(A8 N4 1.372(3) . ?
C(A8 C(M4 1.407(3) . ?
C(A8 C(B8 1.448(3) . ?
C(B1 C(B2 1.354(4) . ?
C(B1 H(BA 0.9500 . ?
C(B2 H(BB 0.9500 . ?
C(B3 C(B4 1.353(3) . ?
C(B3 H(BC 0.9500 . ?
C(B4 H(BD 0.9500 . ?
C(B5 C(B6 1.355(4) . ?
C(B5 H(BE 0.9500 . ?
C(B6 H(BF 0.9500 . ?
C(B7 C(B8 1.353(4) . ?
C(B7 H(BG 0.9500 . ?
C(B8 H(BH 0.9500 . ?
C(M1 C1 1.504(3) . ?
C(M2 C7 1.507(3) . ?
C(M3 C13 1.506(3) . ?
C(M4 C19 1.504(3) . ?
N5 C25 1.333(4) . ?
N5 C6 1.421(3) . ?
N5 H5A 0.8800 . ?
N6 C30 1.355(4) . ?
N6 C12 1.412(3) . ?
N6 H6A 0.8800 . ?
N7 C35 1.349(3) . ?
N7 C18 1.416(3) . ?
N7 H7A 0.8800 . ?
N8 C40 1.344(4) . ?
N8 C24 1.415(3) . ?
N8 H8A 0.8800 . ?
C1 C2 1.393(4) . ?
C1 C6 1.406(4) . ?
C2 C3 1.397(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.374(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5B 0.9500 . ?
C7 C8 1.389(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.382(4) . ?
C8 H8B 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.397(3) . ?
C11 H11A 0.9500 . ?
C13 C14 1.388(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.388(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17A 0.9500 . ?
C19 C20 1.389(4) . ?
C19 C24 1.400(4) . ?
C20 C21 1.386(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.376(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.394(3) . ?
C23 H23A 0.9500 . ?
C25 O1 1.234(4) . ?
C25 C26 1.523(4) . ?
C26 C29 1.520(4) . ?
C26 C27 1.532(4) . ?
C26 C28 1.538(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O2 1.218(3) . ?
C30 C31 1.534(4) . ?
C31 C34 1.524(5) . ?
C31 C33 1.530(4) . ?
C31 C32 1.533(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O3 1.218(3) . ?
C35 C36 1.543(4) . ?
C36 C37 1.520(4) . ?
C36 C38 1.523(5) . ?
C36 C39 1.527(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O4 1.215(3) . ?
C40 C41 1.535(4) . ?
C41 C43 1.481(5) . ?
C41 C42 1.497(5) . ?
C41 C44 1.539(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C50 C52 1.351(7) . ?
C50 N9B 1.382(10) . ?
C50 H50 0.9500 . ?
C51 N10B 1.340(14) . ?
C51 N9B 1.341(9) . ?
C51 H51 0.9500 . ?
C52 N10B 1.378(10) . ?
C52 H52 0.9500 . ?
C53 N10B 1.467(14) . ?
C53 C49B 1.55(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C45 C47 1.347(13) . ?
C45 N9A 1.382(14) . ?
C45 H45 0.9500 . ?
C46 N9A 1.31(2) . ?
C46 N10A 1.35(3) . ?
C46 H46 0.9500 . ?
C47 N10A 1.410(18) . ?
C47 H47 0.9500 . ?
C48 N10A 1.43(3) . ?
C48 C49A 1.56(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C1S Cl1S 1.751(3) . ?
C1S Cl2S 1.755(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

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
N2 Mn1 N9B 107.5(2) . . ?
N2 Mn1 N1 87.05(8) . . ?
N9B Mn1 N1 104.0(2) . . ?
N2 Mn1 N3 87.08(7) . . ?
N9B Mn1 N3 102.8(2) . . ?
N1 Mn1 N3 153.07(8) . . ?
N2 Mn1 N4 153.54(8) . . ?
N9B Mn1 N4 99.0(2) . . ?
N1 Mn1 N4 86.99(8) . . ?
N3 Mn1 N4 86.67(7) . . ?
N2 Mn1 N9A 98.3(4) . . ?
N9B Mn1 N9A 10.7(4) . . ?
N1 Mn1 N9A 98.4(4) . . ?
N3 Mn1 N9A 108.5(4) . . ?
N4 Mn1 N9A 108.1(4) . . ?
N1 C(A1 C(M4 125.4(2) . . ?
N1 C(A1 C(B1 109.1(2) . . ?
C(M4 C(A1 C(B1 125.5(2) . . ?
N1 C(A2 C(M1 125.3(2) . . ?
N1 C(A2 C(B2 109.1(2) . . ?
C(M1 C(A2 C(B2 125.5(2) . . ?
N2 C(A3 C(M1 125.3(2) . . ?
N2 C(A3 C(B3 109.3(2) . . ?
C(M1 C(A3 C(B3 125.4(2) . . ?
N2 C(A4 C(M2 125.1(2) . . ?
N2 C(A4 C(B4 109.4(2) . . ?
C(M2 C(A4 C(B4 125.5(2) . . ?
N3 C(A5 C(M2 125.4(2) . . ?
N3 C(A5 C(B5 109.3(2) . . ?
C(M2 C(A5 C(B5 125.3(2) . . ?
N3 C(A6 C(M3 125.1(2) . . ?
N3 C(A6 C(B6 109.3(2) . . ?
C(M3 C(A6 C(B6 125.5(2) . . ?
N4 C(A7 C(M3 125.6(2) . . ?
N4 C(A7 C(B7 109.0(2) . . ?
C(M3 C(A7 C(B7 125.3(2) . . ?
N4 C(A8 C(M4 125.5(2) . . ?
N4 C(A8 C(B8 109.2(2) . . ?
C(M4 C(A8 C(B8 125.3(2) . . ?
C(B2 C(B1 C(A1 107.4(2) . . ?
C(B2 C(B1 H(BA 126.3 . . ?
C(A1 C(B1 H(BA 126.3 . . ?
C(B1 C(B2 C(A2 107.0(2) . . ?
C(B1 C(B2 H(BB 126.5 . . ?
C(A2 C(B2 H(BB 126.5 . . ?
C(B4 C(B3 C(A3 107.4(2) . . ?
C(B4 C(B3 H(BC 126.3 . . ?
C(A3 C(B3 H(BC 126.3 . . ?
C(B3 C(B4 C(A4 106.9(2) . . ?
C(B3 C(B4 H(BD 126.5 . . ?
C(A4 C(B4 H(BD 126.5 . . ?
C(B6 C(B5 C(A5 107.3(2) . . ?
C(B6 C(B5 H(BE 126.3 . . ?
C(A5 C(B5 H(BE 126.3 . . ?
C(B5 C(B6 C(A6 107.0(2) . . ?
C(B5 C(B6 H(BF 126.5 . . ?
C(A6 C(B6 H(BF 126.5 . . ?
C(B8 C(B7 C(A7 107.4(2) . . ?
C(B8 C(B7 H(BG 126.3 . . ?
C(A7 C(B7 H(BG 126.3 . . ?
C(B7 C(B8 C(A8 107.1(2) . . ?
C(B7 C(B8 H(BH 126.5 . . ?
C(A8 C(B8 H(BH 126.5 . . ?
C(A3 C(M1 C(A2 126.4(2) . . ?
C(A3 C(M1 C1 117.2(2) . . ?
C(A2 C(M1 C1 116.3(2) . . ?
C(A4 C(M2 C(A5 126.4(2) . . ?
C(A4 C(M2 C7 116.7(2) . . ?
C(A5 C(M2 C7 116.8(2) . . ?
C(A7 C(M3 C(A6 126.1(2) . . ?
C(A7 C(M3 C13 116.8(2) . . ?
C(A6 C(M3 C13 117.0(2) . . ?
C(A8 C(M4 C(A1 126.3(2) . . ?
C(A8 C(M4 C19 116.1(2) . . ?
C(A1 C(M4 C19 117.6(2) . . ?
C(A2 N1 C(A1 107.31(19) . . ?
C(A2 N1 Mn1 124.80(15) . . ?
C(A1 N1 Mn1 126.24(16) . . ?
C(A3 N2 C(A4 106.94(19) . . ?
C(A3 N2 Mn1 125.16(15) . . ?
C(A4 N2 Mn1 126.63(15) . . ?
C(A6 N3 C(A5 107.06(19) . . ?
C(A6 N3 Mn1 124.81(15) . . ?
C(A5 N3 Mn1 125.79(15) . . ?
C(A7 N4 C(A8 107.32(19) . . ?
C(A7 N4 Mn1 125.12(16) . . ?
C(A8 N4 Mn1 126.43(16) . . ?
C25 N5 C6 132.0(2) . . ?
C25 N5 H5A 114.0 . . ?
C6 N5 H5A 114.0 . . ?
C30 N6 C12 128.1(2) . . ?
C30 N6 H6A 115.9 . . ?
C12 N6 H6A 115.9 . . ?
C35 N7 C18 127.7(2) . . ?
C35 N7 H7A 116.1 . . ?
C18 N7 H7A 116.1 . . ?
C40 N8 C24 128.9(2) . . ?
C40 N8 H8A 115.6 . . ?
C24 N8 H8A 115.6 . . ?
C2 C1 C6 118.8(2) . . ?
C2 C1 C(M1 121.0(2) . . ?
C6 C1 C(M1 120.1(2) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 121.1(2) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5B 120.3 . . ?
C6 C5 H5B 120.3 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 N5 123.4(3) . . ?
C1 C6 N5 116.2(2) . . ?
C8 C7 C12 118.7(2) . . ?
C8 C7 C(M2 119.4(2) . . ?
C12 C7 C(M2 121.9(2) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8B 119.4 . . ?
C7 C8 H8B 119.4 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 120.0(2) . . ?
C11 C12 N6 121.7(2) . . ?
C7 C12 N6 118.2(2) . . ?
C14 C13 C18 118.7(2) . . ?
C14 C13 C(M3 120.9(2) . . ?
C18 C13 C(M3 120.5(2) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C17 C18 C13 120.3(2) . . ?
C17 C18 N7 122.2(2) . . ?
C13 C18 N7 117.5(2) . . ?
C20 C19 C24 118.7(2) . . ?
C20 C19 C(M4 120.6(2) . . ?
C24 C19 C(M4 120.7(2) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 N8 122.3(2) . . ?
C19 C24 N8 117.1(2) . . ?
O1 C25 N5 122.6(3) . . ?
O1 C25 C26 121.4(3) . . ?
N5 C25 C26 116.0(2) . . ?
C29 C26 C25 115.6(3) . . ?
C29 C26 C27 109.7(3) . . ?
C25 C26 C27 105.8(2) . . ?
C29 C26 C28 110.0(3) . . ?
C25 C26 C28 107.4(2) . . ?
C27 C26 C28 108.1(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 N6 122.9(3) . . ?
O2 C30 C31 120.1(3) . . ?
N6 C30 C31 117.0(2) . . ?
C34 C31 C33 110.0(3) . . ?
C34 C31 C32 110.1(3) . . ?
C33 C31 C32 108.8(3) . . ?
C34 C31 C30 114.1(3) . . ?
C33 C31 C30 107.2(2) . . ?
C32 C31 C30 106.5(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 N7 122.8(3) . . ?
O3 C35 C36 122.4(3) . . ?
N7 C35 C36 114.7(2) . . ?
C37 C36 C38 109.6(3) . . ?
C37 C36 C39 109.9(3) . . ?
C38 C36 C39 109.3(3) . . ?
C37 C36 C35 108.4(2) . . ?
C38 C36 C35 113.2(3) . . ?
C39 C36 C35 106.4(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 N8 122.8(3) . . ?
O4 C40 C41 121.3(3) . . ?
N8 C40 C41 115.9(2) . . ?
C43 C41 C42 111.3(4) . . ?
C43 C41 C40 108.7(3) . . ?
C42 C41 C40 106.7(3) . . ?
C43 C41 C44 111.1(4) . . ?
C42 C41 C44 105.1(4) . . ?
C40 C41 C44 113.8(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C50 N9B 110.1(6) . . ?
C52 C50 H50 124.9 . . ?
N9B C50 H50 124.9 . . ?
N10B C51 N9B 111.7(8) . . ?
N10B C51 H51 124.2 . . ?
N9B C51 H51 124.2 . . ?
C50 C52 N10B 106.5(7) . . ?
C50 C52 H52 126.7 . . ?
N10B C52 H52 126.7 . . ?
N10B C53 C49B 111.2(10) . . ?
N10B C53 H53A 109.4 . . ?
C49B C53 H53A 109.4 . . ?
N10B C53 H53B 109.4 . . ?
C49B C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C49B H49D 109.5 . . ?
C53 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C53 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C51 N9B C50 104.6(9) . . ?
C51 N9B Mn1 129.5(6) . . ?
C50 N9B Mn1 125.6(5) . . ?
C51 N10B C52 107.0(10) . . ?
C51 N10B C53 125.5(7) . . ?
C52 N10B C53 127.2(9) . . ?
C47 C45 N9A 108.1(12) . . ?
C47 C45 H45 126.0 . . ?
N9A C45 H45 126.0 . . ?
N9A C46 N10A 110.9(12) . . ?
N9A C46 H46 124.6 . . ?
N10A C46 H46 124.6 . . ?
C45 C47 N10A 106.9(14) . . ?
C45 C47 H47 126.6 . . ?
N10A C47 H47 126.6 . . ?
N10A C48 C49A 108(2) . . ?
N10A C48 H48A 110.0 . . ?
C49A C48 H48A 110.0 . . ?
N10A C48 H48B 110.0 . . ?
C49A C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C48 C49A H49A 109.5 . . ?
C48 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C46 N9A C45 107.9(14) . . ?
C46 N9A Mn1 131.4(9) . . ?
C45 N9A Mn1 120.5(11) . . ?
C46 N10A C47 106.2(17) . . ?
C46 N10A C48 126.9(16) . . ?
C47 N10A C48 127(2) . . ?
Cl1S C1S Cl2S 110.66(19) . . ?
Cl1S C1S H1SA 109.5 . . ?
Cl2S C1S H1SA 109.5 . . ?
Cl1S C1S H1SB 109.5 . . ?
Cl2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.068
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1049184'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Mn(TpivPP)(2-MeHIm)]0.2(EtOH)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H70 Mn N10 O4, C0.4 H1.2 O0.2'
_chemical_formula_sum            'C68.4 H71.2 Mn N10 O4.2'
_chemical_formula_weight         1155.49

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           monoclinic
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   18.5139(5)
_cell_length_b                   19.1542(5)
_cell_length_c                   18.2771(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.646(2)
_cell_angle_gamma                90.00
_cell_volume                     6481.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    121(2)
_cell_measurement_reflns_used    7327
_cell_measurement_theta_min      3.0544
_cell_measurement_theta_max      29.1819

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2441
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81368
_exptl_absorpt_correction_T_max  1.00000
_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      121(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_reflns_number            32608
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5694
_reflns_number_gt                3969
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent,Version 1.171.35.19'
_computing_cell_refinement       'CrysAlisPro, Agilent,Version 1.171.35.19'
_computing_data_reduction        'CrysAlisPro, Agilent,Version 1.171.35.19'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)/enCIFer (CCDC, 2005)'

_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)+(0.1892P)²+15.3289P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5694
_refine_ls_number_parameters     441
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0954
_refine_ls_wR_factor_ref         0.3081
_refine_ls_wR_factor_gt          0.2758
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_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 0.5000 0.60461(5) 0.7500 0.0373(4) Uani 1 2 d S . .
C1 C 0.2521(3) 0.6467(3) 0.6472(3) 0.0458(12) Uani 1 1 d . A .
C2 C 0.2071(3) 0.5890(3) 0.6430(3) 0.0625(15) Uani 1 1 d . . .
H2 H 0.2245 0.5458 0.6582 0.075 Uiso 1 1 calc R . .
C3 C 0.1377(4) 0.5942(4) 0.6170(4) 0.080(2) Uani 1 1 d . . .
H3 H 0.1083 0.5548 0.6142 0.096 Uiso 1 1 calc R . .
C4 C 0.1117(4) 0.6590(5) 0.5946(4) 0.079(2) Uani 1 1 d . . .
H4 H 0.0645 0.6631 0.5771 0.095 Uiso 1 1 calc R . .
C5 C 0.1545(3) 0.7163(4) 0.5982(4) 0.0746(19) Uani 1 1 d . A .
H5 H 0.1365 0.7595 0.5834 0.090 Uiso 1 1 calc R . .
C6 C 0.2250(3) 0.7108(3) 0.6239(3) 0.0567(14) Uani 1 1 d . . .
C7 C 0.4018(3) 0.6259(3) 1.0012(2) 0.0424(11) Uani 1 1 d . . .
C8 C 0.3976(3) 0.5625(3) 1.0378(3) 0.0511(13) Uani 1 1 d . . .
H8 H 0.4105 0.5216 1.0140 0.061 Uiso 1 1 calc R . .
C9 C 0.3742(3) 0.5598(3) 1.1093(3) 0.0571(15) Uani 1 1 d . . .
H9 H 0.3725 0.5172 1.1336 0.069 Uiso 1 1 calc R . .
C10 C 0.3536(3) 0.6195(4) 1.1442(3) 0.0624(16) Uani 1 1 d . . .
H10 H 0.3380 0.6174 1.1924 0.075 Uiso 1 1 calc R . .
C11 C 0.3557(4) 0.6830(3) 1.1086(3) 0.0643(16) Uani 1 1 d . . .
H11 H 0.3411 0.7234 1.1326 0.077 Uiso 1 1 calc R . .
C12 C 0.3794(3) 0.6863(3) 1.0373(3) 0.0484(12) Uani 1 1 d . . .
C13 C 0.2558(4) 0.8369(4) 0.6338(4) 0.0733(19) Uani 1 1 d . . .
C14 C 0.3154(4) 0.8888(3) 0.6488(4) 0.0657(16) Uani 1 1 d . A .
C15 C 0.3126(8) 0.9381(6) 0.5824(6) 0.158(5) Uani 1 1 d U . .
H15A H 0.3253 0.9128 0.5391 0.237 Uiso 1 1 calc R A .
H15B H 0.3461 0.9758 0.5899 0.237 Uiso 1 1 calc R . .
H15C H 0.2647 0.9566 0.5768 0.237 Uiso 1 1 calc R . .
C16 C 0.2963(4) 0.9291(4) 0.7160(4) 0.0753(18) Uani 1 1 d . . .
H16A H 0.2983 0.8987 0.7578 0.113 Uiso 1 1 calc R A .
H16B H 0.2484 0.9477 0.7106 0.113 Uiso 1 1 calc R . .
H16C H 0.3300 0.9667 0.7228 0.113 Uiso 1 1 calc R . .
C17 C 0.3900(4) 0.8550(4) 0.6596(5) 0.099(3) Uani 1 1 d . . .
H17A H 0.3888 0.8238 0.7007 0.149 Uiso 1 1 calc R A .
H17B H 0.4254 0.8908 0.6685 0.149 Uiso 1 1 calc R . .
H17C H 0.4025 0.8295 0.6164 0.149 Uiso 1 1 calc R . .
C18 C 0.3918(4) 0.8131(3) 1.0147(3) 0.0662(16) Uani 1 1 d . . .
C19 C 0.3932(3) 0.8680(3) 0.9552(4) 0.0600(15) Uani 1 1 d . . .
C20 C 0.4068(4) 0.8381(4) 0.8791(4) 0.082(2) Uani 1 1 d . . .
H20A H 0.4072 0.8754 0.8440 0.123 Uiso 1 1 calc R . .
H20B H 0.3691 0.8057 0.8666 0.123 Uiso 1 1 calc R . .
H20C H 0.4525 0.8145 0.8789 0.123 Uiso 1 1 calc R . .
C21 C 0.3213(3) 0.9061(4) 0.9548(5) 0.088(2) Uani 1 1 d . . .
H21A H 0.3217 0.9419 0.9181 0.132 Uiso 1 1 calc R . .
H21B H 0.3137 0.9269 1.0019 0.132 Uiso 1 1 calc R . .
H21C H 0.2831 0.8736 0.9443 0.132 Uiso 1 1 calc R . .
C22 C 0.4534(3) 0.9204(4) 0.9760(4) 0.0764(19) Uani 1 1 d . . .
H22A H 0.4554 0.9566 0.9397 0.115 Uiso 1 1 calc R . .
H22B H 0.4990 0.8965 0.9782 0.115 Uiso 1 1 calc R . .
H22C H 0.4433 0.9405 1.0228 0.115 Uiso 1 1 calc R . .
C(A1 C 0.4940(3) 0.6315(2) 0.5819(2) 0.0395(11) Uani 1 1 d . . .
C(A2 C 0.3842(3) 0.6374(2) 0.6280(2) 0.0401(11) Uani 1 1 d . A .
C(A3 C 0.3341(3) 0.6381(2) 0.7551(3) 0.0413(11) Uani 1 1 d . A .
C(A4 C 0.3811(3) 0.6327(2) 0.8662(2) 0.0400(11) Uani 1 1 d . A .
C(B1 C 0.4428(3) 0.6353(3) 0.5207(3) 0.0448(12) Uani 1 1 d . . .
H(B1 H 0.4539 0.6351 0.4712 0.054 Uiso 1 1 calc R . .
C(B2 C 0.3763(3) 0.6392(3) 0.5497(3) 0.0466(12) Uani 1 1 d . . .
H(B2 H 0.3330 0.6424 0.5236 0.056 Uiso 1 1 calc R . .
C(B3 C 0.2754(3) 0.6423(3) 0.8053(3) 0.0469(12) Uani 1 1 d . . .
H(B3 H 0.2268 0.6470 0.7930 0.056 Uiso 1 1 calc R . .
C(B4 C 0.3034(3) 0.6381(3) 0.8738(3) 0.0464(12) Uani 1 1 d . . .
H(B4 H 0.2778 0.6387 0.9173 0.056 Uiso 1 1 calc R . .
C(M1 C 0.3278(3) 0.6403(2) 0.6784(2) 0.0395(11) Uani 1 1 d . . .
C(M2 C 0.4311(3) 0.6294(2) 0.9246(2) 0.0392(11) Uani 1 1 d . . .
N1 N 0.4567(2) 0.63299(19) 0.64597(19) 0.0376(9) Uani 1 1 d . . .
N2 N 0.3979(2) 0.63296(19) 0.7938(2) 0.0387(9) Uani 1 1 d . . .
N4 N 0.3822(3) 0.7495(2) 0.9963(2) 0.0671(15) Uani 1 1 d . . .
H4A H 0.3762 0.7436 0.9499 0.081 Uiso 1 1 calc R . .
O2 O 0.3882(5) 0.8314(3) 1.0817(4) 0.141(3) Uani 1 1 d U . .
N3 N 0.2708(9) 0.7732(10) 0.6374(8) 0.044(3) Uani 0.677(19) 1 d P A 1
H3A H 0.3148 0.7642 0.6496 0.053 Uiso 0.677(19) 1 calc PR A 1
O1 O 0.1979(4) 0.8645(4) 0.6121(4) 0.068(3) Uani 0.677(19) 1 d P A 1
N3A N 0.271(2) 0.761(2) 0.6113(17) 0.048(7) Uani 0.323(19) 1 d P A 2
H3AA H 0.3105 0.7512 0.5898 0.058 Uiso 0.323(19) 1 calc PR A 2
O1A O 0.1852(10) 0.8292(12) 0.6599(16) 0.116(9) Uani 0.323(19) 1 d PU A 2
C23 C 0.5590(9) 0.4575(10) 0.6854(10) 0.035(3) Uani 0.50 1 d PU A .
H23 H 0.5872 0.4792 0.6502 0.042 Uiso 0.50 1 calc PR . .
C24 C 0.5542(6) 0.3908(6) 0.6950(6) 0.050(2) Uani 0.50 1 d PU A .
H24 H 0.5759 0.3563 0.6670 0.060 Uiso 0.50 1 calc PR . .
N5 N 0.5150(5) 0.4926(5) 0.7366(5) 0.037(2) Uani 0.50 1 d P . .
N6 N 0.5106(14) 0.3805(4) 0.755(2) 0.043(4) Uani 0.50 1 d P . .
H6 H 0.5030 0.3413 0.7767 0.052 Uiso 0.50 1 calc PR A .
C25 C 0.4822(7) 0.4425(6) 0.7742(6) 0.052(3) Uani 0.50 1 d P . .
C26 C 0.4250(14) 0.4578(17) 0.8305(15) 0.079(8) Uani 0.50 1 d P . .
H26A H 0.4472 0.4620 0.8780 0.118 Uiso 0.50 1 calc PR A .
H26B H 0.3975 0.4153 0.8281 0.118 Uiso 0.50 1 calc PR . .
H26C H 0.3935 0.4969 0.8221 0.118 Uiso 0.50 1 calc PR . .
C1S C -0.030(2) 0.5847(18) 0.720(2) 0.056(8) Uani 0.10 1 d PDU . .
H1SA H -0.0821 0.5833 0.7283 0.067 Uiso 0.10 1 calc PR . .
H1SB H -0.0233 0.5833 0.6674 0.067 Uiso 0.10 1 calc PR . .
O1S O 0.0000 0.5279(16) 0.7500 0.089(8) Uani 0.20 2 d SPDU . .
H1SC H -0.0176 0.4927 0.7314 0.133 Uiso 0.10 1 calc PR . .
C2S C 0.0000 0.6543(17) 0.7500 0.087(10) Uani 0.20 2 d SPDU . .
H2SA H -0.0232 0.6927 0.7254 0.130 Uiso 0.10 1 calc PR . .
H2SB H 0.0511 0.6563 0.7418 0.130 Uiso 0.10 1 calc PR . .
H2SC H -0.0090 0.6573 0.8015 0.130 Uiso 0.10 1 calc PR . .


_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 N1 2.126(3) 2_656 ?
Mn1 N1 2.126(3) . ?
Mn1 N2 2.132(4) . ?
Mn1 N2 2.132(4) 2_656 ?
Mn1 N5 2.177(9) 2_656 ?
Mn1 N5 2.177(9) . ?
C1 C2 1.386(8) . ?
C1 C6 1.392(8) . ?
C1 C(M1 1.511(7) . ?
C2 C3 1.369(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(7) . ?
C5 H5 0.9300 . ?
C6 N3A 1.30(4) . ?
C6 N3 1.485(19) . ?
C7 C8 1.389(7) . ?
C7 C12 1.397(7) . ?
C7 C(M2 1.508(7) . ?
C8 C9 1.381(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.368(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9300 . ?
C12 N4 1.425(6) . ?
C13 N3 1.25(2) . ?
C13 O1 1.255(8) . ?
C13 O1A 1.404(18) . ?
C13 C14 1.508(10) . ?
C13 N3A 1.54(4) . ?
C14 C16 1.496(9) . ?
C14 C17 1.537(10) . ?
C14 C15 1.539(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N4 1.275(7) . ?
C18 O2 1.276(8) . ?
C18 C19 1.512(8) . ?
C19 C21 1.518(8) . ?
C19 C20 1.527(9) . ?
C19 C22 1.544(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C(A1 N1 1.367(6) . ?
C(A1 C(M2 1.395(7) 2_656 ?
C(A1 C(B1 1.460(6) . ?
C(A2 N1 1.380(6) . ?
C(A2 C(M1 1.402(7) . ?
C(A2 C(B2 1.439(6) . ?
C(A3 N2 1.373(6) . ?
C(A3 C(M1 1.405(7) . ?
C(A3 C(B3 1.433(7) . ?
C(A4 N2 1.363(6) . ?
C(A4 C(M2 1.406(7) . ?
C(A4 C(B4 1.451(7) . ?
C(B1 C(B2 1.348(7) . ?
C(B1 H(B1 0.9300 . ?
C(B2 H(B2 0.9300 . ?
C(B3 C(B4 1.352(7) . ?
C(B3 H(B3 0.9300 . ?
C(B4 H(B4 0.9300 . ?
C(M2 C(A1 1.395(7) 2_656 ?
N4 H4A 0.8600 . ?
N3 H3A 0.8600 . ?
N3A H3AA 0.8600 . ?
C23 C24 1.29(2) . ?
C23 N5 1.42(2) . ?
C23 H23 0.9300 . ?
C24 N6 1.39(4) . ?
C24 H24 0.9300 . ?
N5 N5 0.745(12) 2_656 ?
N5 C25 0.983(11) 2_656 ?
N5 C25 1.332(12) . ?
N5 C26 1.79(2) 2_656 ?
N6 C25 1.35(2) . ?
N6 H6 0.8600 . ?
C25 N5 0.983(11) 2_656 ?
C25 C23 1.11(2) 2_656 ?
C25 C25 1.11(3) 2_656 ?
C25 N6 1.31(2) 2_656 ?
C25 C24 1.327(17) 2_656 ?
C25 C26 1.51(2) . ?
C26 C23 0.42(3) 2_656 ?
C26 C24 1.42(3) 2_656 ?
C26 N5 1.79(2) 2_656 ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C1S O1S 1.34(2) . ?
C1S C2S 1.55(2) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
O1S H1SC 0.8200 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 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
N1 Mn1 N1 150.4(2) 2_656 . ?
N1 Mn1 N2 85.79(15) 2_656 . ?
N1 Mn1 N2 86.74(15) . . ?
N1 Mn1 N2 86.74(15) 2_656 2_656 ?
N1 Mn1 N2 85.79(15) . 2_656 ?
N2 Mn1 N2 150.5(2) . 2_656 ?
N1 Mn1 N5 101.5(3) 2_656 2_656 ?
N1 Mn1 N5 107.8(3) . 2_656 ?
N2 Mn1 N5 95.4(2) . 2_656 ?
N2 Mn1 N5 114.1(2) 2_656 2_656 ?
N1 Mn1 N5 107.8(3) 2_656 . ?
N1 Mn1 N5 101.5(3) . . ?
N2 Mn1 N5 114.1(2) . . ?
N2 Mn1 N5 95.4(2) 2_656 . ?
N5 Mn1 N5 19.7(3) 2_656 . ?
C2 C1 C6 118.1(5) . . ?
C2 C1 C(M1 120.7(5) . . ?
C6 C1 C(M1 121.1(4) . . ?
C3 C2 C1 121.6(6) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.2(7) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N3A C6 C5 119.8(18) . . ?
N3A C6 C1 118.1(18) . . ?
C5 C6 C1 120.4(6) . . ?
N3A C6 N3 20.7(14) . . ?
C5 C6 N3 122.0(9) . . ?
C1 C6 N3 117.1(8) . . ?
C8 C7 C12 118.6(4) . . ?
C8 C7 C(M2 120.5(5) . . ?
C12 C7 C(M2 120.9(4) . . ?
C9 C8 C7 120.6(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 119.8(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 120.4(5) . . ?
C11 C12 N4 123.3(5) . . ?
C7 C12 N4 116.3(4) . . ?
N3 C13 O1 128.0(11) . . ?
N3 C13 O1A 95.0(13) . . ?
O1 C13 O1A 50.0(11) . . ?
N3 C13 C14 118.0(10) . . ?
O1 C13 C14 113.6(7) . . ?
O1A C13 C14 133.6(10) . . ?
N3 C13 N3A 18.5(16) . . ?
O1 C13 N3A 118.0(15) . . ?
O1A C13 N3A 99.3(19) . . ?
C14 C13 N3A 122.6(16) . . ?
C16 C14 C13 108.1(5) . . ?
C16 C14 C17 109.4(6) . . ?
C13 C14 C17 113.7(6) . . ?
C16 C14 C15 109.0(7) . . ?
C13 C14 C15 104.1(8) . . ?
C17 C14 C15 112.4(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 O2 120.4(6) . . ?
N4 C18 C19 118.5(5) . . ?
O2 C18 C19 120.1(6) . . ?
C18 C19 C21 108.4(6) . . ?
C18 C19 C20 113.5(5) . . ?
C21 C19 C20 109.2(6) . . ?
C18 C19 C22 107.1(5) . . ?
C21 C19 C22 108.6(5) . . ?
C20 C19 C22 110.0(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C(A1 C(M2 125.9(4) . 2_656 ?
N1 C(A1 C(B1 109.0(4) . . ?
C(M2 C(A1 C(B1 125.0(4) 2_656 . ?
N1 C(A2 C(M1 125.2(4) . . ?
N1 C(A2 C(B2 109.0(4) . . ?
C(M1 C(A2 C(B2 125.8(5) . . ?
N2 C(A3 C(M1 125.3(5) . . ?
N2 C(A3 C(B3 109.1(4) . . ?
C(M1 C(A3 C(B3 125.6(5) . . ?
N2 C(A4 C(M2 125.6(5) . . ?
N2 C(A4 C(B4 109.3(4) . . ?
C(M2 C(A4 C(B4 125.1(4) . . ?
C(B2 C(B1 C(A1 106.8(4) . . ?
C(B2 C(B1 H(B1 126.6 . . ?
C(A1 C(B1 H(B1 126.6 . . ?
C(B1 C(B2 C(A2 107.9(4) . . ?
C(B1 C(B2 H(B2 126.1 . . ?
C(A2 C(B2 H(B2 126.1 . . ?
C(B4 C(B3 C(A3 107.7(5) . . ?
C(B4 C(B3 H(B3 126.1 . . ?
C(A3 C(B3 H(B3 126.1 . . ?
C(B3 C(B4 C(A4 106.6(4) . . ?
C(B3 C(B4 H(B4 126.7 . . ?
C(A4 C(B4 H(B4 126.7 . . ?
C(A2 C(M1 C(A3 126.8(4) . . ?
C(A2 C(M1 C1 116.7(4) . . ?
C(A3 C(M1 C1 116.5(4) . . ?
C(A1 C(M2 C(A4 125.5(4) 2_656 . ?
C(A1 C(M2 C7 116.6(4) 2_656 . ?
C(A4 C(M2 C7 117.8(4) . . ?
C(A1 N1 C(A2 107.3(4) . . ?
C(A1 N1 Mn1 124.9(3) . . ?
C(A2 N1 Mn1 125.7(3) . . ?
C(A4 N2 C(A3 107.3(4) . . ?
C(A4 N2 Mn1 125.2(3) . . ?
C(A3 N2 Mn1 125.9(3) . . ?
C18 N4 C12 132.7(5) . . ?
C18 N4 H4A 113.7 . . ?
C12 N4 H4A 113.7 . . ?
C13 N3 C6 130.5(14) . . ?
C13 N3 H3A 114.8 . . ?
C6 N3 H3A 114.8 . . ?
C6 N3A C13 122(3) . . ?
C6 N3A H3AA 119.0 . . ?
C13 N3A H3AA 119.0 . . ?
C24 C23 N5 109.8(15) . . ?
C24 C23 H23 125.1 . . ?
N5 C23 H23 125.1 . . ?
C23 C24 N6 106.8(12) . . ?
C23 C24 H24 126.6 . . ?
N6 C24 H24 126.6 . . ?
N5 N5 C25 100.0(10) 2_656 2_656 ?
N5 N5 C25 46.6(6) 2_656 . ?
C25 N5 C25 54.8(14) 2_656 . ?
N5 N5 C23 150.8(10) 2_656 . ?
C25 N5 C23 51.0(11) 2_656 . ?
C25 N5 C23 105.5(12) . . ?
N5 N5 C26 157.3(12) 2_656 2_656 ?
C25 N5 C26 57.6(12) 2_656 2_656 ?
C25 N5 C26 112.0(14) . 2_656 ?
C23 N5 C26 6.6(16) . 2_656 ?
N5 N5 Mn1 80.14(17) 2_656 . ?
C25 N5 Mn1 173.4(11) 2_656 . ?
C25 N5 Mn1 126.4(7) . . ?
C23 N5 Mn1 128.1(9) . . ?
C26 N5 Mn1 121.6(11) 2_656 . ?
C25 N6 C24 108.2(16) . . ?
C25 N6 H6 125.9 . . ?
C24 N6 H6 125.9 . . ?
N5 C25 C23 85.3(15) 2_656 2_656 ?
N5 C25 C25 78.8(9) 2_656 2_656 ?
C23 C25 C25 162.4(14) 2_656 2_656 ?
N5 C25 N6 143(2) 2_656 2_656 ?
C23 C25 N6 126(2) 2_656 2_656 ?
C25 C25 N6 67.0(19) 2_656 2_656 ?
N5 C25 C24 147.5(15) 2_656 2_656 ?
C23 C25 C24 63.5(13) 2_656 2_656 ?
C25 C25 C24 130.3(7) 2_656 2_656 ?
N6 C25 C24 63.4(19) 2_656 2_656 ?
N5 C25 N5 33.4(7) 2_656 . ?
C23 C25 N5 118.6(14) 2_656 . ?
C25 C25 N5 46.4(6) 2_656 . ?
N6 C25 N5 113(2) 2_656 . ?
C24 C25 N5 173.8(11) 2_656 . ?
N5 C25 N6 142(2) 2_656 . ?
C23 C25 N6 133(2) 2_656 . ?
C25 C25 N6 63.7(18) 2_656 . ?
N6 C25 N6 18.8(16) 2_656 . ?
C24 C25 N6 69.7(18) 2_656 . ?
N5 C25 N6 108.7(19) . . ?
N5 C25 C26 89.2(15) 2_656 . ?
C23 C25 C26 4(2) 2_656 . ?
C25 C25 C26 165.6(16) 2_656 . ?
N6 C25 C26 122(2) 2_656 . ?
C24 C25 C26 59.6(14) 2_656 . ?
N5 C25 C26 122.5(15) . . ?
N6 C25 C26 129(2) . . ?
C23 C26 C24 64(6) 2_656 2_656 ?
C23 C26 C25 10(6) 2_656 . ?
C24 C26 C25 53.6(11) 2_656 . ?
C23 C26 N5 23(6) 2_656 2_656 ?
C24 C26 N5 86.5(13) 2_656 2_656 ?
C25 C26 N5 33.2(7) . 2_656 ?
C23 C26 H26A 109.5 2_656 . ?
C24 C26 H26A 104.9 2_656 . ?
C25 C26 H26A 109.6 . . ?
N5 C26 H26A 109.0 2_656 . ?
C23 C26 H26B 109.5 2_656 . ?
C24 C26 H26B 50.5 2_656 . ?
C25 C26 H26B 100.3 . . ?
N5 C26 H26B 128.0 2_656 . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 2_656 . ?
C24 C26 H26C 144.9 2_656 . ?
C25 C26 H26C 118.1 . . ?
N5 C26 H26C 88.9 2_656 . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1S C1S C2S 114(2) . . ?
O1S C1S H1SA 108.8 . . ?
C2S C1S H1SA 108.8 . . ?
O1S C1S H1SB 108.8 . . ?
C2S C1S H1SB 108.8 . . ?
H1SA C1S H1SB 107.7 . . ?
C1S O1S H1SC 109.5 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.104
