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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  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_f:\paper-~1\mn-pol~1\ygz1024\ygz

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H19 N3 O2'
_chemical_formula_weight         357.40

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'

_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                   12.619(3)
_cell_length_b                   21.772(7)
_cell_length_c                   14.394(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.464(5)
_cell_angle_gamma                90.00
_cell_volume                     3705.1(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    141(2)
_cell_measurement_reflns_used    8295
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9818
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      141(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13780
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.47
_reflns_number_total             8295
_reflns_number_gt                3792
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1063P)²+0.8433P] 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         8295
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.2532
_refine_ls_wR_factor_gt          0.1780
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3187(3) 0.07035(18) 0.7965(3) 0.0915(11) Uani 1 1 d . . .
N1 N 0.3623(3) 0.08693(13) 1.0821(2) 0.0461(7) Uani 1 1 d . . .
C1 C 0.3752(5) 0.0611(4) 0.7285(4) 0.120(2) Uani 1 1 d . . .
H1B H 0.3326 0.0810 0.6654 0.180 Uiso 1 1 calc R . .
H1C H 0.3812 0.0170 0.7178 0.180 Uiso 1 1 calc R . .
H1D H 0.4512 0.0790 0.7552 0.180 Uiso 1 1 calc R . .
O2 O 0.4706(2) 0.08001(11) 0.94579(19) 0.0473(6) Uani 1 1 d . . .
N2 N 0.6756(2) 0.19043(16) 0.7452(2) 0.0514(8) Uani 1 1 d . . .
C2 C 0.3723(4) 0.0455(2) 0.8893(4) 0.0695(13) Uani 1 1 d . . .
H2B H 0.3948 0.0027 0.8820 0.083 Uiso 1 1 calc R . .
H2C H 0.3187 0.0443 0.9257 0.083 Uiso 1 1 calc R . .
O3 O 0.9755(2) 0.10870(13) 0.3260(2) 0.0616(8) Uani 1 1 d . . .
N3 N 0.4205(3) 0.43881(15) 1.1602(3) 0.0574(9) Uani 1 1 d . . .
C3 C 0.4562(3) 0.13627(15) 0.9820(2) 0.0366(8) Uani 1 1 d . . .
O4 O 0.8561(2) 0.09357(11) 0.16251(18) 0.0444(6) Uani 1 1 d . . .
N4 N 0.9561(2) 0.10885(12) 0.0238(2) 0.0403(7) Uani 1 1 d . . .
C4 C 0.5030(2) 0.18757(15) 0.9568(2) 0.0324(7) Uani 1 1 d . . .
N5 N 0.6257(3) 0.1821(2) 0.3559(3) 0.0679(11) Uani 1 1 d . . .
C5 C 0.4921(3) 0.24496(15) 1.0003(2) 0.0353(7) Uani 1 1 d . . .
H5B H 0.5256 0.2802 0.9832 0.042 Uiso 1 1 calc R . .
N6 N 0.8575(3) 0.45642(15) -0.0558(3) 0.0592(9) Uani 1 1 d . . .
C6 C 0.4359(3) 0.25177(15) 1.0651(2) 0.0358(8) Uani 1 1 d . . .
C7 C 0.3873(3) 0.19902(16) 1.0929(2) 0.0377(8) Uani 1 1 d . . .
C8 C 0.3988(3) 0.14024(15) 1.0531(3) 0.0375(8) Uani 1 1 d . . .
C9 C 0.3325(3) 0.19970(17) 1.1630(3) 0.0480(9) Uani 1 1 d . . .
H9A H 0.3206 0.2375 1.1909 0.058 Uiso 1 1 calc R . .
C10 C 0.2968(3) 0.14623(18) 1.1907(3) 0.0506(10) Uani 1 1 d . . .
H10A H 0.2609 0.1466 1.2388 0.061 Uiso 1 1 calc R . .
C11 C 0.3127(3) 0.09002(18) 1.1483(3) 0.0496(9) Uani 1 1 d . . .
C12 C 0.2747(4) 0.0296(2) 1.1793(4) 0.0723(13) Uani 1 1 d . . .
H12A H 0.2917 -0.0041 1.1416 0.108 Uiso 1 1 calc R . .
H12B H 0.1931 0.0310 1.1660 0.108 Uiso 1 1 calc R . .
H12C H 0.3149 0.0229 1.2503 0.108 Uiso 1 1 calc R . .
C13 C 0.5629(2) 0.18692(15) 0.8835(2) 0.0338(7) Uani 1 1 d . . .
C14 C 0.6371(3) 0.14032(16) 0.8786(3) 0.0431(8) Uani 1 1 d . . .
H14A H 0.6508 0.1062 0.9223 0.052 Uiso 1 1 calc R . .
C15 C 0.6899(3) 0.14435(19) 0.8100(3) 0.0507(10) Uani 1 1 d . . .
H15A H 0.7401 0.1122 0.8084 0.061 Uiso 1 1 calc R . .
C16 C 0.6063(3) 0.23488(19) 0.7517(3) 0.0488(9) Uani 1 1 d . . .
H16A H 0.5948 0.2687 0.7075 0.059 Uiso 1 1 calc R . .
C17 C 0.5495(3) 0.23532(16) 0.8186(2) 0.0386(8) Uani 1 1 d . . .
H17A H 0.5016 0.2688 0.8197 0.046 Uiso 1 1 calc R . .
C18 C 0.4288(3) 0.31521(15) 1.1026(2) 0.0374(8) Uani 1 1 d . . .
C19 C 0.5259(3) 0.35021(16) 1.1424(3) 0.0430(8) Uani 1 1 d . . .
H19A H 0.5979 0.3331 1.1509 0.052 Uiso 1 1 calc R . .
C20 C 0.5166(3) 0.41022(18) 1.1695(3) 0.0508(10) Uani 1 1 d . . .
H20A H 0.5846 0.4330 1.1972 0.061 Uiso 1 1 calc R . .
C21 C 0.3270(3) 0.40419(18) 1.1235(3) 0.0510(10) Uani 1 1 d . . .
H21A H 0.2565 0.4228 1.1163 0.061 Uiso 1 1 calc R . .
C22 C 0.3261(3) 0.34325(16) 1.0953(3) 0.0427(8) Uani 1 1 d . . .
H22A H 0.2572 0.3209 1.0715 0.051 Uiso 1 1 calc R . .
C23 C 0.9183(4) 0.0778(2) 0.3824(3) 0.0685(13) Uani 1 1 d . . .
H23A H 0.9296 0.1004 0.4440 0.103 Uiso 1 1 calc R . .
H23B H 0.9488 0.0361 0.3983 0.103 Uiso 1 1 calc R . .
H23C H 0.8373 0.0755 0.3436 0.103 Uiso 1 1 calc R . .
C24 C 0.9626(3) 0.08025(19) 0.2361(3) 0.0567(11) Uani 1 1 d . . .
H24A H 0.9701 0.0353 0.2463 0.068 Uiso 1 1 calc R . .
H24B H 1.0236 0.0941 0.2127 0.068 Uiso 1 1 calc R . .
C25 C 0.8507(3) 0.15112(15) 0.1199(2) 0.0339(7) Uani 1 1 d . . .
C26 C 0.9057(3) 0.15868(15) 0.0480(2) 0.0333(7) Uani 1 1 d . . .
C27 C 0.9021(3) 0.21775(15) 0.0041(2) 0.0355(7) Uani 1 1 d . . .
C28 C 0.8473(3) 0.26815(15) 0.0327(2) 0.0365(8) Uani 1 1 d . . .
C29 C 0.7942(3) 0.25659(15) 0.0994(2) 0.0371(8) Uani 1 1 d . . .
H29A H 0.7557 0.2895 0.1172 0.044 Uiso 1 1 calc R . .
C30 C 0.7935(2) 0.19836(15) 0.1431(2) 0.0345(7) Uani 1 1 d . . .
C31 C 0.9513(3) 0.22219(17) -0.0702(3) 0.0454(9) Uani 1 1 d . . .
H31A H 0.9520 0.2604 -0.1018 0.055 Uiso 1 1 calc R . .
C32 C 0.9979(3) 0.17132(17) -0.0965(3) 0.0484(9) Uani 1 1 d . . .
H32A H 1.0278 0.1737 -0.1485 0.058 Uiso 1 1 calc R . .
C33 C 1.0015(3) 0.11511(17) -0.0462(3) 0.0446(9) Uani 1 1 d . . .
C34 C 1.0547(4) 0.0596(2) -0.0727(3) 0.0628(12) Uani 1 1 d . . .
H34A H 1.0502 0.0251 -0.0307 0.094 Uiso 1 1 calc R . .
H34B H 1.1342 0.0683 -0.0625 0.094 Uiso 1 1 calc R . .
H34C H 1.0147 0.0491 -0.1425 0.094 Uiso 1 1 calc R . .
C35 C 0.7349(3) 0.19152(17) 0.2166(3) 0.0401(8) Uani 1 1 d . . .
C36 C 0.6655(3) 0.14075(18) 0.2176(3) 0.0498(9) Uani 1 1 d . . .
H36A H 0.6550 0.1082 0.1713 0.060 Uiso 1 1 calc R . .
C37 C 0.6135(3) 0.1395(2) 0.2872(3) 0.0625(12) Uani 1 1 d . . .
H37A H 0.5654 0.1057 0.2858 0.075 Uiso 1 1 calc R . .
C38 C 0.6911(3) 0.2298(2) 0.3551(3) 0.0563(11) Uani 1 1 d . . .
H38A H 0.7007 0.2608 0.4038 0.068 Uiso 1 1 calc R . .
C39 C 0.7462(3) 0.23708(19) 0.2877(3) 0.0462(9) Uani 1 1 d . . .
H39A H 0.7910 0.2725 0.2899 0.055 Uiso 1 1 calc R . .
C40 C 0.8508(3) 0.33208(15) -0.0023(3) 0.0389(8) Uani 1 1 d . . .
C41 C 0.9526(3) 0.36151(17) 0.0068(3) 0.0537(10) Uani 1 1 d . . .
H41A H 1.0221 0.3398 0.0314 0.064 Uiso 1 1 calc R . .
C42 C 0.9508(3) 0.42210(18) -0.0201(4) 0.0636(12) Uani 1 1 d . . .
H42A H 1.0211 0.4410 -0.0129 0.076 Uiso 1 1 calc R . .
C43 C 0.7606(3) 0.42751(17) -0.0669(3) 0.0503(10) Uani 1 1 d . . .
H43A H 0.6920 0.4499 -0.0943 0.060 Uiso 1 1 calc R . .
C44 C 0.7544(3) 0.36676(16) -0.0409(3) 0.0462(9) Uani 1 1 d . . .
H44A H 0.6828 0.3489 -0.0499 0.055 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.380(6) . ?
O1 C1 1.413(7) . ?
N1 C11 1.313(5) . ?
N1 C8 1.367(4) . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
O2 C3 1.368(4) . ?
O2 C2 1.436(5) . ?
N2 C16 1.330(5) . ?
N2 C15 1.338(5) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
O3 C24 1.391(5) . ?
O3 C23 1.430(5) . ?
N3 C20 1.327(5) . ?
N3 C21 1.343(5) . ?
C3 C4 1.370(4) . ?
C3 C8 1.448(5) . ?
O4 C25 1.387(4) . ?
O4 C24 1.420(4) . ?
N4 C33 1.329(4) . ?
N4 C26 1.363(4) . ?
C4 C5 1.426(4) . ?
C4 C13 1.498(4) . ?
N5 C37 1.326(6) . ?
N5 C38 1.328(6) . ?
C5 C6 1.363(4) . ?
C5 H5B 0.9500 . ?
N6 C42 1.336(5) . ?
N6 C43 1.335(5) . ?
C6 C7 1.423(5) . ?
C6 C18 1.497(4) . ?
C7 C9 1.410(5) . ?
C7 C8 1.430(5) . ?
C9 C10 1.357(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.413(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.519(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C17 1.379(5) . ?
C13 C14 1.399(4) . ?
C14 C15 1.373(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(5) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.386(5) . ?
C18 C22 1.402(4) . ?
C19 C20 1.381(5) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.386(5) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.364(4) . ?
C25 C26 1.442(4) . ?
C26 C27 1.427(4) . ?
C27 C31 1.415(4) . ?
C27 C28 1.432(5) . ?
C28 C29 1.372(4) . ?
C28 C40 1.486(5) . ?
C29 C30 1.417(4) . ?
C29 H29A 0.9500 . ?
C30 C35 1.494(4) . ?
C31 C32 1.368(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.415(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.496(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C39 1.397(5) . ?
C35 C36 1.414(5) . ?
C36 C37 1.377(5) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.387(5) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C44 1.374(5) . ?
C40 C41 1.400(5) . ?
C41 C42 1.373(5) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.384(5) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?

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
C2 O1 C1 114.8(4) . . ?
C11 N1 C8 118.4(3) . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C3 O2 C2 118.7(3) . . ?
C16 N2 C15 115.3(3) . . ?
O1 C2 O2 112.1(4) . . ?
O1 C2 H2B 109.2 . . ?
O2 C2 H2B 109.2 . . ?
O1 C2 H2C 109.2 . . ?
O2 C2 H2C 109.2 . . ?
H2B C2 H2C 107.9 . . ?
C24 O3 C23 113.6(3) . . ?
C20 N3 C21 115.0(3) . . ?
O2 C3 C4 120.1(3) . . ?
O2 C3 C8 119.3(3) . . ?
C4 C3 C8 120.5(3) . . ?
C25 O4 C24 113.7(3) . . ?
C33 N4 C26 118.4(3) . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 C13 123.3(3) . . ?
C5 C4 C13 117.9(3) . . ?
C37 N5 C38 116.8(3) . . ?
C6 C5 C4 123.3(3) . . ?
C6 C5 H5B 118.3 . . ?
C4 C5 H5B 118.3 . . ?
C42 N6 C43 115.5(3) . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 C18 117.3(3) . . ?
C7 C6 C18 123.9(3) . . ?
C9 C7 C6 124.1(3) . . ?
C9 C7 C8 116.1(3) . . ?
C6 C7 C8 119.7(3) . . ?
N1 C8 C7 123.1(3) . . ?
N1 C8 C3 118.0(3) . . ?
C7 C8 C3 118.8(3) . . ?
C10 C9 C7 119.8(3) . . ?
C10 C9 H9A 120.1 . . ?
C7 C9 H9A 120.1 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
N1 C11 C10 122.3(3) . . ?
N1 C11 C12 116.6(4) . . ?
C10 C11 C12 121.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C13 C14 116.5(3) . . ?
C17 C13 C4 119.8(3) . . ?
C14 C13 C4 123.6(3) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
N2 C15 C14 124.6(4) . . ?
N2 C15 H15A 117.7 . . ?
C14 C15 H15A 117.7 . . ?
N2 C16 C17 124.5(4) . . ?
N2 C16 H16A 117.7 . . ?
C17 C16 H16A 117.7 . . ?
C13 C17 C16 119.6(3) . . ?
C13 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C19 C18 C22 116.9(3) . . ?
C19 C18 C6 120.0(3) . . ?
C22 C18 C6 123.0(3) . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
N3 C20 C19 125.5(4) . . ?
N3 C20 H20A 117.3 . . ?
C19 C20 H20A 117.3 . . ?
N3 C21 C22 124.6(3) . . ?
N3 C21 H21A 117.7 . . ?
C22 C21 H21A 117.7 . . ?
C21 C22 C18 118.8(3) . . ?
C21 C22 H22A 120.6 . . ?
C18 C22 H22A 120.6 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 O4 112.1(3) . . ?
O3 C24 H24A 109.2 . . ?
O4 C24 H24A 109.2 . . ?
O3 C24 H24B 109.2 . . ?
O4 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C30 C25 O4 121.4(3) . . ?
C30 C25 C26 121.3(3) . . ?
O4 C25 C26 117.3(3) . . ?
N4 C26 C27 123.3(3) . . ?
N4 C26 C25 118.5(3) . . ?
C27 C26 C25 118.2(3) . . ?
C31 C27 C26 116.2(3) . . ?
C31 C27 C28 123.3(3) . . ?
C26 C27 C28 120.4(3) . . ?
C29 C28 C27 117.6(3) . . ?
C29 C28 C40 119.2(3) . . ?
C27 C28 C40 123.1(3) . . ?
C28 C29 C30 123.7(3) . . ?
C28 C29 H29A 118.1 . . ?
C30 C29 H29A 118.1 . . ?
C25 C30 C29 118.6(3) . . ?
C25 C30 C35 122.3(3) . . ?
C29 C30 C35 119.0(3) . . ?
C32 C31 C27 119.9(3) . . ?
C32 C31 H31A 120.0 . . ?
C27 C31 H31A 120.0 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
N4 C33 C32 122.2(3) . . ?
N4 C33 C34 117.5(3) . . ?
C32 C33 C34 120.3(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C35 C36 116.9(3) . . ?
C39 C35 C30 120.0(3) . . ?
C36 C35 C30 123.1(3) . . ?
C37 C36 C35 118.6(4) . . ?
C37 C36 H36A 120.7 . . ?
C35 C36 H36A 120.7 . . ?
N5 C37 C36 124.6(4) . . ?
N5 C37 H37A 117.7 . . ?
C36 C37 H37A 117.7 . . ?
N5 C38 C39 124.1(4) . . ?
N5 C38 H38A 117.9 . . ?
C39 C38 H38A 117.9 . . ?
C38 C39 C35 119.0(4) . . ?
C38 C39 H39A 120.5 . . ?
C35 C39 H39A 120.5 . . ?
C44 C40 C41 116.1(3) . . ?
C44 C40 C28 121.7(3) . . ?
C41 C40 C28 122.1(3) . . ?
C42 C41 C40 119.3(4) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
N6 C42 C41 124.8(4) . . ?
N6 C42 H42A 117.6 . . ?
C41 C42 H42A 117.6 . . ?
N6 C43 C44 123.6(4) . . ?
N6 C43 H43A 118.2 . . ?
C44 C43 H43A 118.2 . . ?
C40 C44 C43 120.6(3) . . ?
C40 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 972562'
#######################################################################
#
#                 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_sad

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H88 Mn3 N18 O8'
_chemical_formula_weight         2074.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   14.623(11)
_cell_length_b                   23.721(16)
_cell_length_c                   15.965(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.950(16)
_cell_angle_gamma                90
_cell_volume                     5238(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11394
_cell_measurement_theta_min      1.717
_cell_measurement_theta_max      27.473

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             2146
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.424
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22778
_diffrn_reflns_av_unetI/netI     0.2119
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.717
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             11394
_reflns_number_gt                3673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1545P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11394
_refine_ls_number_parameters     700
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.2600
_refine_ls_R_factor_gt           0.0965
_refine_ls_wR_factor_ref         0.3213
_refine_ls_wR_factor_gt          0.2299
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.908
_refine_ls_shift/su_max          0.024
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.0000 0.5000 0.0436(4) Uani 1 2 d S . P . .
O1 O 0.6411(5) -0.0563(2) 0.1196(4) 0.0864(18) Uani 1 1 d . . . . .
N1 N 0.3422(5) 0.0171(3) 0.4375(4) 0.0691(18) Uani 1 1 d . . . . .
C1 C 0.3374(7) 0.1153(3) 0.4815(6) 0.094(3) Uani 1 1 d . . . . .
H1A H 0.4040 0.1056 0.5165 0.141 Uiso 1 1 calc R U . . .
H1B H 0.3021 0.1271 0.5212 0.141 Uiso 1 1 calc R U . . .
H1C H 0.3379 0.1462 0.4408 0.141 Uiso 1 1 calc R U . . .
Mn2 Mn 0.70612(8) -0.10959(4) 0.06219(6) 0.0548(4) Uani 1 1 d . . . . .
O2 O 0.6668(5) -0.1665(2) -0.0294(3) 0.0841(17) Uani 1 1 d . . . . .
N2 N -0.1452(6) -0.0993(3) 0.1229(5) 0.091(2) Uani 1 1 d . . . . .
C2 C 0.2893(8) 0.0653(4) 0.4299(6) 0.084(3) Uani 1 1 d . . . . .
O3 O 0.4464(4) -0.0782(2) 0.4581(4) 0.0722(14) Uani 1 1 d . . . . .
N3 N 0.4662(10) -0.2841(4) 0.3669(8) 0.156(4) Uani 1 1 d . U . . .
C3 C 0.1926(8) 0.0676(4) 0.3724(6) 0.089(3) Uani 1 1 d . . . . .
H3B H 0.1575 0.1018 0.3681 0.107 Uiso 1 1 calc R U . . .
O1W O 0.9526(4) 0.09048(15) 0.10331(18) 0.395(11) Uiso 1 1 d D U . . .
N4 N 0.6925(5) -0.0368(3) -0.0244(4) 0.082(2) Uani 1 1 d . . . . .
C4 C 0.1481(7) 0.0226(4) 0.3232(6) 0.083(2) Uani 1 1 d . . . . .
H4A H 0.0838 0.0259 0.2836 0.100 Uiso 1 1 calc R U . . .
N5 N 0.5123(5) 0.0154(3) 0.3643(4) 0.0706(18) Uani 1 1 d . . . . .
C5 C 0.1980(7) -0.0291(3) 0.3312(5) 0.072(2) Uani 1 1 d . . . . .
N6 N 0.6590(10) 0.2795(5) -0.0398(8) 0.144(4) Uani 1 1 d . U . . .
C6 C 0.2961(7) -0.0300(3) 0.3883(5) 0.066(2) Uani 1 1 d . . . . .
N7 N 0.7036(6) -0.1871(4) 0.1449(5) 0.098(2) Uani 1 1 d . . . . .
C7 C 0.3563(7) -0.0790(3) 0.4005(5) 0.067(2) Uani 1 1 d . . . . .
C8 C 0.3182(7) -0.1265(3) 0.3483(5) 0.069(2) Uani 1 1 d . . . . .
C9 C 0.2208(7) -0.1244(3) 0.2900(6) 0.077(2) Uani 1 1 d . . . . .
H9A H 0.1961 -0.1564 0.2540 0.092 Uiso 1 1 calc R U . . .
C10 C 0.1596(7) -0.0785(4) 0.2824(5) 0.073(2) Uani 1 1 d . . . . .
C11 C 0.0528(7) -0.0836(4) 0.2249(6) 0.081(2) Uani 1 1 d . . . . .
C12 C -0.0198(9) -0.0663(4) 0.2553(6) 0.102(3) Uani 1 1 d . . . . .
H12A H -0.0043 -0.0488 0.3117 0.123 Uiso 1 1 calc R U . . .
C13 C -0.1165(8) -0.0740(5) 0.2045(7) 0.106(3) Uani 1 1 d . . . . .
H13A H -0.1649 -0.0611 0.2277 0.127 Uiso 1 1 calc R U . . .
C14 C -0.0725(8) -0.1165(4) 0.0956(6) 0.098(3) Uani 1 1 d . . . . .
H14A H -0.0889 -0.1348 0.0398 0.117 Uiso 1 1 calc R U . . .
C15 C 0.0260(8) -0.1096(4) 0.1427(6) 0.088(3) Uani 1 1 d . . . . .
H15A H 0.0737 -0.1225 0.1187 0.106 Uiso 1 1 calc R U . . .
C16 C 0.3733(7) -0.1793(3) 0.3556(5) 0.078(2) Uani 1 1 d . . . . .
C17 C 0.3671(11) -0.2114(4) 0.2771(8) 0.146(5) Uani 1 1 d . U . . .
H17A H 0.3321 -0.1975 0.2198 0.176 Uiso 1 1 calc R U . . .
C18 C 0.4140(13) -0.2634(5) 0.2879(10) 0.174(6) Uani 1 1 d . U . . .
H18A H 0.4086 -0.2851 0.2366 0.209 Uiso 1 1 calc R U . . .
C19 C 0.4739(9) -0.2545(4) 0.4386(7) 0.109(4) Uani 1 1 d . . . . .
H19A H 0.5113 -0.2688 0.4949 0.131 Uiso 1 1 calc R U . . .
C20 C 0.4273(7) -0.2018(4) 0.4333(6) 0.089(3) Uani 1 1 d . . . . .
H20A H 0.4343 -0.1816 0.4864 0.107 Uiso 1 1 calc R U . . .
C21 C 0.7515(8) -0.0780(4) -0.1383(6) 0.108(3) Uani 1 1 d . . . . .
H21A H 0.7495 -0.1123 -0.1048 0.162 Uiso 1 1 calc R U . . .
H21B H 0.8180 -0.0712 -0.1373 0.162 Uiso 1 1 calc R U . . .
H21C H 0.7093 -0.0826 -0.1997 0.162 Uiso 1 1 calc R U . . .
C22 C 0.7175(8) -0.0290(4) -0.0973(6) 0.097(3) Uani 1 1 d . . . . .
C23 C 0.7130(8) 0.0249(4) -0.1350(6) 0.102(3) Uani 1 1 d . . . . .
H23A H 0.7285 0.0295 -0.1880 0.123 Uiso 1 1 calc R U . . .
C24 C 0.6871(8) 0.0698(4) -0.0970(6) 0.099(3) Uani 1 1 d . . . . .
H24A H 0.6879 0.1063 -0.1211 0.119 Uiso 1 1 calc R U . . .
C25 C 0.6585(8) 0.0629(4) -0.0212(6) 0.095(3) Uani 1 1 d . . . . .
C26 C 0.6610(7) 0.0087(3) 0.0132(5) 0.078(3) Uani 1 1 d . . . . .
C27 C 0.6312(7) -0.0041(4) 0.0890(5) 0.081(3) Uani 1 1 d . . . . .
C28 C 0.5952(7) 0.0396(3) 0.1279(5) 0.084(3) Uani 1 1 d . . . . .
C29 C 0.5953(9) 0.0938(4) 0.0932(6) 0.103(4) Uani 1 1 d . . . . .
H29A H 0.5711 0.1236 0.1198 0.123 Uiso 1 1 calc R U . . .
C30 C 0.6276(10) 0.1075(4) 0.0239(7) 0.111(4) Uani 1 1 d . . . . .
C31 C 0.6385(12) 0.1664(4) -0.0005(8) 0.123(4) Uani 1 1 d . U . . .
C32 C 0.7316(10) 0.1875(5) -0.0057(8) 0.126(4) Uani 1 1 d . . . . .
H32 H 0.7856 0.1630 0.0049 0.152 Uiso 1 1 calc R U . . .
C33 C 0.7383(12) 0.2430(5) -0.0261(8) 0.131(4) Uani 1 1 d . . . . .
H33A H 0.7972 0.2570 -0.0310 0.158 Uiso 1 1 calc R U . . .
C34 C 0.5785(10) 0.2617(5) -0.0297(10) 0.141(5) Uani 1 1 d . U . . .
H34A H 0.5265 0.2870 -0.0352 0.170 Uiso 1 1 calc R U . . .
C35 C 0.5706(9) 0.2038(6) -0.0105(10) 0.147(5) Uani 1 1 d . U . . .
H35A H 0.5113 0.1914 -0.0043 0.176 Uiso 1 1 calc R U . . .
C36 C 0.5618(7) 0.0312(3) 0.2067(5) 0.077(2) Uani 1 1 d . . . . .
C37 C 0.5429(7) -0.0221(3) 0.2348(6) 0.086(3) Uani 1 1 d . . . . .
H37A H 0.5472 -0.0547 0.2016 0.103 Uiso 1 1 calc R U . . .
C38 C 0.5178(7) -0.0274(3) 0.3108(5) 0.080(3) Uani 1 1 d . . . . .
H38A H 0.5034 -0.0642 0.3265 0.096 Uiso 1 1 calc R U . . .
C39 C 0.5267(7) 0.0653(3) 0.3339(6) 0.087(3) Uani 1 1 d . . . . .
H39A H 0.5223 0.0970 0.3687 0.104 Uiso 1 1 calc R U . . .
C40 C 0.5473(8) 0.0761(3) 0.2577(5) 0.087(3) Uani 1 1 d . . . . .
H40A H 0.5516 0.1139 0.2396 0.105 Uiso 1 1 calc R U . . .
C41 C 0.7339(14) -0.1481(6) 0.2947(8) 0.192(8) Uani 1 1 d . . . . .
H41A H 0.7273 -0.1125 0.2622 0.288 Uiso 1 1 calc R U . . .
H41B H 0.7983 -0.1502 0.3392 0.288 Uiso 1 1 calc R U . . .
H41C H 0.6847 -0.1500 0.3242 0.288 Uiso 1 1 calc R U . . .
C42 C 0.7204(10) -0.1968(6) 0.2310(7) 0.126(4) Uani 1 1 d . . . . .
C43 C 0.7284(13) -0.2503(7) 0.2655(9) 0.179(7) Uani 1 1 d . U . . .
H43A H 0.7460 -0.2556 0.3277 0.215 Uiso 1 1 calc R U . . .
C44 C 0.7099(14) -0.2986(6) 0.2070(10) 0.176(6) Uani 1 1 d . U . . .
H44A H 0.7141 -0.3358 0.2300 0.211 Uiso 1 1 calc R U . . .
C45 C 0.6862(10) -0.2893(5) 0.1172(8) 0.121(4) Uani 1 1 d . U . . .
C46 C 0.6852(8) -0.2324(4) 0.0880(6) 0.091(3) Uani 1 1 d . . . . .
C47 C 0.6643(7) -0.2202(4) -0.0060(6) 0.076(2) Uani 1 1 d . . . . .
C48 C 0.6345(7) -0.2632(3) -0.0667(5) 0.078(2) Uani 1 1 d . . . . .
C49 C 0.6291(9) -0.3180(4) -0.0384(7) 0.111(4) Uani 1 1 d . . . . .
H49A H 0.6059 -0.3468 -0.0814 0.134 Uiso 1 1 calc R U . . .
C50 C 0.6568(9) -0.3322(4) 0.0513(8) 0.106(4) Uani 1 1 d . . . . .
C51A C 0.6717(10) -0.3892(4) 0.0977(8) 0.111(6) Uani 0.670(11) 1 d G U P A 1
C52A C 0.6271(10) -0.4019(4) 0.1602(9) 0.129(6) Uani 0.670(11) 1 d G U P A 1
H52A H 0.5986 -0.3727 0.1841 0.154 Uiso 0.670(11) 1 calc R U P A 1
C53A C 0.6243(10) -0.4573(5) 0.1877(8) 0.140(7) Uani 0.670(11) 1 d G U P A 1
H53A H 0.5939 -0.4659 0.2304 0.168 Uiso 0.670(11) 1 calc R U P A 1
N9A N 0.6661(11) -0.5000(4) 0.1527(9) 0.139(6) Uani 0.670(11) 1 d G U P A 1
C54A C 0.7106(10) -0.4873(5) 0.0902(9) 0.116(7) Uani 0.670(11) 1 d G U P A 1
H54A H 0.7391 -0.5165 0.0663 0.139 Uiso 0.670(11) 1 calc R U P A 1
C55A C 0.7134(9) -0.4319(5) 0.0627(8) 0.099(5) Uani 0.670(11) 1 d G U P A 1
H55A H 0.7439 -0.4232 0.0200 0.119 Uiso 0.670(11) 1 calc R U P A 1
C51B C 0.6332(14) -0.3983(5) 0.0590(13) 0.078(8) Uiso 0.330(11) 1 d G U P A 2
C52B C 0.5485(12) -0.4283(7) 0.0191(11) 0.077(7) Uani 0.330(11) 1 d G U P A 2
H52B H 0.4926 -0.4093 -0.0175 0.093 Uiso 0.330(11) 1 calc R U P A 2
C53B C 0.5457(12) -0.4860(7) 0.0328(11) 0.089(9) Uani 0.330(11) 1 d G U P A 2
H53B H 0.4878 -0.5065 0.0055 0.107 Uiso 0.330(11) 1 calc R U P A 2
N9B N 0.6275(14) -0.5138(5) 0.0864(13) 0.089(7) Uani 0.330(11) 1 d G U P A 2
C54B C 0.7122(12) -0.4838(8) 0.1262(14) 0.099(11) Uani 0.330(11) 1 d G U P A 2
H54B H 0.7681 -0.5028 0.1628 0.119 Uiso 0.330(11) 1 calc R U P A 2
C55B C 0.7150(12) -0.4261(8) 0.1125(15) 0.115(11) Uani 0.330(11) 1 d G U P A 2
H55B H 0.7729 -0.4056 0.1398 0.138 Uiso 0.330(11) 1 calc R U P A 2
C56 C 0.6000(10) -0.2494(4) -0.1637(7) 0.097(3) Uani 1 1 d . . . . .
C57 C 0.6576(12) -0.2199(4) -0.2006(6) 0.133(5) Uani 1 1 d . . . . .
H57A H 0.7202 -0.2079 -0.1653 0.159 Uiso 1 1 calc R U . . .
C58 C 0.6220(16) -0.2075(5) -0.2930(9) 0.174(7) Uani 1 1 d . U . . .
H58A H 0.6637 -0.1879 -0.3179 0.209 Uiso 1 1 calc R U . . .
N8 N 0.5332(19) -0.2216(7) -0.3476(10) 0.216(8) Uani 1 1 d . U . . .
C59 C 0.4823(17) -0.2496(8) -0.3063(13) 0.201(8) Uani 1 1 d . U . . .
H59A H 0.4198 -0.2619 -0.3417 0.241 Uiso 1 1 calc R U . . .
C60 C 0.5097(12) -0.2628(5) -0.2190(10) 0.143(5) Uani 1 1 d . U . . .
H60A H 0.4656 -0.2817 -0.1960 0.171 Uiso 1 1 calc R U . . .
H1W H 0.9163(3) 0.05693(13) 0.1040(4) 0.474(14) Uiso 1 1 d D U . . .
H2W H 0.9752(6) 0.10266(18) 0.16382(19) 0.474(14) Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 2.041(5) . ?
Mn1 O3 2.041(5) 3_656 ?
Mn1 N1 2.234(7) 3_656 ?
Mn1 N1 2.234(7) . ?
Mn1 N5 2.261(6) 3_656 ?
Mn1 N5 2.261(6) . ?
O1 C27 1.322(9) . ?
O1 Mn2 1.977(5) . ?
N1 C2 1.365(10) . ?
N1 C6 1.405(10) . ?
C1 C2 1.484(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Mn2 O2 1.934(5) . ?
Mn2 N2 2.088(8) 1_655 ?
Mn2 N4 2.181(7) . ?
Mn2 N7 2.271(8) . ?
O2 C47 1.334(9) . ?
N2 C14 1.337(11) . ?
N2 C13 1.369(11) . ?
N2 Mn2 2.088(8) 1_455 ?
C2 C3 1.415(13) . ?
O3 C7 1.340(10) . ?
N3 C19 1.316(12) . ?
N3 C18 1.338(16) . ?
C3 C4 1.361(12) . ?
C3 H3B 0.9500 . ?
O1W H1W 0.9584(5) . ?
O1W H2W 0.9584(6) . ?
N4 C22 1.342(9) . ?
N4 C26 1.383(10) . ?
C4 C5 1.410(12) . ?
C4 H4A 0.9500 . ?
N5 C39 1.321(9) . ?
N5 C38 1.347(9) . ?
C5 C10 1.419(11) . ?
C5 C6 1.428(12) . ?
N6 C34 1.309(15) . ?
N6 C33 1.407(16) . ?
C6 C7 1.433(11) . ?
N7 C42 1.335(11) . ?
N7 C46 1.375(11) . ?
C7 C8 1.404(10) . ?
C8 C9 1.428(12) . ?
C8 C16 1.473(11) . ?
C9 C10 1.389(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.538(13) . ?
C11 C12 1.365(12) . ?
C11 C15 1.386(11) . ?
C12 C13 1.395(14) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.401(14) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C20 1.346(11) . ?
C16 C17 1.443(12) . ?
C17 C18 1.394(15) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.413(12) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.496(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.405(13) . ?
C23 C24 1.340(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.413(11) . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(11) . ?
C25 C30 1.433(12) . ?
C26 C27 1.445(10) . ?
C27 C28 1.395(11) . ?
C28 C29 1.401(11) . ?
C28 C36 1.504(10) . ?
C29 C30 1.376(11) . ?
C29 H29A 0.9500 . ?
C30 C31 1.472(13) . ?
C31 C35 1.304(15) . ?
C31 C32 1.477(17) . ?
C32 C33 1.368(14) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.420(15) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C40 1.399(10) . ?
C36 C37 1.398(10) . ?
C37 C38 1.383(10) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.370(10) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.509(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.373(16) . ?
C43 C44 1.447(19) . ?
C43 H43A 0.9500 . ?
C44 C45 1.380(16) . ?
C44 H44A 0.9500 . ?
C45 C50 1.425(15) . ?
C45 C46 1.427(13) . ?
C46 C47 1.459(11) . ?
C47 C48 1.376(11) . ?
C48 C49 1.386(11) . ?
C48 C56 1.501(13) . ?
C49 C50 1.398(14) . ?
C49 H49A 0.9500 . ?
C50 C51A 1.523(12) . ?
C50 C51B 1.618(15) . ?
C51A C52A 1.3900 . ?
C51A C55A 1.3901 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A N9A 1.3900 . ?
C53A H53A 0.9500 . ?
N9A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A H55A 0.9500 . ?
C51B C52B 1.3900 . ?
C51B C55B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B N9B 1.3901 . ?
C53B C53B 1.55(3) 3_645 ?
C53B H53B 0.9500 . ?
N9B C54B 1.3900 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B H55B 0.9500 . ?
C56 C57 1.365(15) . ?
C56 C60 1.368(17) . ?
C57 C58 1.428(15) . ?
C57 H57A 0.9500 . ?
C58 N8 1.35(3) . ?
C58 H58A 0.9500 . ?
N8 C59 1.32(3) . ?
C59 C60 1.36(2) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O3 180.0 . 3_656 ?
O3 Mn1 N1 102.3(2) . 3_656 ?
O3 Mn1 N1 77.7(2) 3_656 3_656 ?
O3 Mn1 N1 77.7(2) . . ?
O3 Mn1 N1 102.3(2) 3_656 . ?
N1 Mn1 N1 180.0 3_656 . ?
O3 Mn1 N5 91.5(2) . 3_656 ?
O3 Mn1 N5 88.5(2) 3_656 3_656 ?
N1 Mn1 N5 86.3(2) 3_656 3_656 ?
N1 Mn1 N5 93.7(2) . 3_656 ?
O3 Mn1 N5 88.5(2) . . ?
O3 Mn1 N5 91.5(2) 3_656 . ?
N1 Mn1 N5 93.7(2) 3_656 . ?
N1 Mn1 N5 86.3(2) . . ?
N5 Mn1 N5 180.00(5) 3_656 . ?
C27 O1 Mn2 116.0(4) . . ?
C2 N1 C6 117.5(8) . . ?
C2 N1 Mn1 131.7(6) . . ?
C6 N1 Mn1 110.1(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 Mn2 O1 136.6(3) . . ?
O2 Mn2 N2 116.2(3) . 1_655 ?
O1 Mn2 N2 107.1(3) . 1_655 ?
O2 Mn2 N4 97.4(2) . . ?
O1 Mn2 N4 80.1(2) . . ?
N2 Mn2 N4 93.9(3) 1_655 . ?
O2 Mn2 N7 79.5(3) . . ?
O1 Mn2 N7 98.5(2) . . ?
N2 Mn2 N7 92.1(3) 1_655 . ?
N4 Mn2 N7 174.0(3) . . ?
C47 O2 Mn2 118.9(5) . . ?
C14 N2 C13 114.4(9) . . ?
C14 N2 Mn2 129.1(6) . 1_455 ?
C13 N2 Mn2 116.4(6) . 1_455 ?
N1 C2 C3 120.6(9) . . ?
N1 C2 C1 117.9(9) . . ?
C3 C2 C1 121.6(8) . . ?
C7 O3 Mn1 115.2(5) . . ?
C19 N3 C18 119.0(10) . . ?
C4 C3 C2 122.3(9) . . ?
C4 C3 H3B 118.9 . . ?
C2 C3 H3B 118.9 . . ?
H1W O1W H2W 104.45(3) . . ?
C22 N4 C26 119.5(7) . . ?
C22 N4 Mn2 131.6(6) . . ?
C26 N4 Mn2 108.5(4) . . ?
C3 C4 C5 119.5(9) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C39 N5 C38 113.1(6) . . ?
C39 N5 Mn1 124.6(5) . . ?
C38 N5 Mn1 121.7(5) . . ?
C4 C5 C10 124.5(9) . . ?
C4 C5 C6 117.1(8) . . ?
C10 C5 C6 118.3(8) . . ?
C34 N6 C33 120.7(11) . . ?
N1 C6 C5 123.0(7) . . ?
N1 C6 C7 114.1(8) . . ?
C5 C6 C7 123.0(8) . . ?
C42 N7 C46 118.5(9) . . ?
C42 N7 Mn2 134.8(8) . . ?
C46 N7 Mn2 106.6(5) . . ?
O3 C7 C8 122.0(8) . . ?
O3 C7 C6 120.3(7) . . ?
C8 C7 C6 117.6(9) . . ?
C7 C8 C9 118.6(8) . . ?
C7 C8 C16 122.3(8) . . ?
C9 C8 C16 119.1(7) . . ?
C10 C9 C8 124.2(8) . . ?
C10 C9 H9A 117.9 . . ?
C8 C9 H9A 117.9 . . ?
C9 C10 C5 118.1(9) . . ?
C9 C10 C11 119.4(8) . . ?
C5 C10 C11 122.5(8) . . ?
C12 C11 C15 117.1(9) . . ?
C12 C11 C10 121.4(8) . . ?
C15 C11 C10 121.3(8) . . ?
C11 C12 C13 120.8(9) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
N2 C13 C12 123.4(9) . . ?
N2 C13 H13A 118.3 . . ?
C12 C13 H13A 118.3 . . ?
N2 C14 C15 125.2(8) . . ?
N2 C14 H14A 117.4 . . ?
C15 C14 H14A 117.4 . . ?
C11 C15 C14 119.1(9) . . ?
C11 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C20 C16 C17 116.3(8) . . ?
C20 C16 C8 123.5(7) . . ?
C17 C16 C8 120.1(8) . . ?
C18 C17 C16 118.0(10) . . ?
C18 C17 H17A 121.0 . . ?
C16 C17 H17A 121.0 . . ?
N3 C18 C17 123.3(11) . . ?
N3 C18 H18A 118.3 . . ?
C17 C18 H18A 118.3 . . ?
N3 C19 C20 121.1(10) . . ?
N3 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C16 C20 C19 122.3(9) . . ?
C16 C20 H20A 118.9 . . ?
C19 C20 H20A 118.9 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 120.6(8) . . ?
N4 C22 C21 119.7(8) . . ?
C23 C22 C21 119.7(7) . . ?
C24 C23 C22 120.7(7) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 120.1(8) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C26 C25 C24 117.8(8) . . ?
C26 C25 C30 117.1(7) . . ?
C24 C25 C30 125.0(8) . . ?
N4 C26 C25 121.2(6) . . ?
N4 C26 C27 115.7(7) . . ?
C25 C26 C27 123.1(7) . . ?
O1 C27 C28 122.8(6) . . ?
O1 C27 C26 118.7(7) . . ?
C28 C27 C26 118.5(7) . . ?
C27 C28 C29 117.2(7) . . ?
C27 C28 C36 123.1(7) . . ?
C29 C28 C36 119.6(7) . . ?
C30 C29 C28 125.4(8) . . ?
C30 C29 H29A 117.3 . . ?
C28 C29 H29A 117.3 . . ?
C29 C30 C25 118.4(8) . . ?
C29 C30 C31 122.2(9) . . ?
C25 C30 C31 119.3(8) . . ?
C35 C31 C30 122.3(12) . . ?
C35 C31 C32 116.3(10) . . ?
C30 C31 C32 121.1(13) . . ?
C33 C32 C31 118.5(12) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 N6 120.7(13) . . ?
C32 C33 H33A 119.6 . . ?
N6 C33 H33A 119.6 . . ?
N6 C34 C35 118.6(12) . . ?
N6 C34 H34A 120.7 . . ?
C35 C34 H34A 120.7 . . ?
C31 C35 C34 124.9(11) . . ?
C31 C35 H35A 117.5 . . ?
C34 C35 H35A 117.5 . . ?
C40 C36 C37 114.8(6) . . ?
C40 C36 C28 122.6(7) . . ?
C37 C36 C28 122.6(7) . . ?
C38 C37 C36 120.0(7) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
N5 C38 C37 125.2(7) . . ?
N5 C38 H38A 117.4 . . ?
C37 C38 H38A 117.4 . . ?
N5 C39 C40 127.0(7) . . ?
N5 C39 H39A 116.5 . . ?
C40 C39 H39A 116.5 . . ?
C39 C40 C36 119.5(7) . . ?
C39 C40 H40A 120.3 . . ?
C36 C40 H40A 120.3 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N7 C42 C43 122.3(12) . . ?
N7 C42 C41 120.2(11) . . ?
C43 C42 C41 117.4(10) . . ?
C42 C43 C44 119.9(12) . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C45 C44 C43 118.5(12) . . ?
C45 C44 H44A 120.8 . . ?
C43 C44 H44A 120.8 . . ?
C44 C45 C50 124.6(12) . . ?
C44 C45 C46 117.5(12) . . ?
C50 C45 C46 117.8(9) . . ?
N7 C46 C45 123.0(9) . . ?
N7 C46 C47 117.1(8) . . ?
C45 C46 C47 119.9(9) . . ?
O2 C47 C48 122.8(7) . . ?
O2 C47 C46 117.5(8) . . ?
C48 C47 C46 119.4(8) . . ?
C47 C48 C49 120.2(8) . . ?
C47 C48 C56 119.2(7) . . ?
C49 C48 C56 120.4(9) . . ?
C48 C49 C50 122.1(10) . . ?
C48 C49 H49A 118.9 . . ?
C50 C49 H49A 118.9 . . ?
C49 C50 C45 120.1(8) . . ?
C49 C50 C51A 131.3(10) . . ?
C45 C50 C51A 108.3(10) . . ?
C49 C50 C51B 108.2(12) . . ?
C45 C50 C51B 131.0(11) . . ?
C52A C51A C55A 120.0 . . ?
C52A C51A C50 121.0(8) . . ?
C55A C51A C50 117.6(8) . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C53A N9A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
N9A C53A H53A 120.0 . . ?
C54A N9A C53A 120.0 . . ?
N9A C54A C55A 120.0 . . ?
N9A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A C51A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C51A C55A H55A 120.0 . . ?
C52B C51B C55B 120.0 . . ?
C52B C51B C50 129.9(12) . . ?
C55B C51B C50 110.1(12) . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
N9B C53B C52B 120.0 . . ?
N9B C53B C53B 126(2) . 3_645 ?
C52B C53B C53B 112(2) . 3_645 ?
N9B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C53B C53B H53B 14.0 3_645 . ?
C53B N9B C54B 120.0 . . ?
C55B C54B N9B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
N9B C54B H54B 120.0 . . ?
C54B C55B C51B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C51B C55B H55B 120.0 . . ?
C57 C56 C60 116.3(11) . . ?
C57 C56 C48 120.6(11) . . ?
C60 C56 C48 123.1(11) . . ?
C56 C57 C58 118.9(15) . . ?
C56 C57 H57A 120.6 . . ?
C58 C57 H57A 120.6 . . ?
N8 C58 C57 124.6(17) . . ?
N8 C58 H58A 117.7 . . ?
C57 C58 H58A 117.7 . . ?
C59 N8 C58 112.5(17) . . ?
N8 C59 C60 127(2) . . ?
N8 C59 H59A 116.5 . . ?
C60 C59 H59A 116.5 . . ?
C59 C60 C56 120.7(17) . . ?
C59 C60 H60A 119.6 . . ?
C56 C60 H60A 119.6 . . ?

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
C6 N1 C2 C3 -1.6(11) . . . . ?
Mn1 N1 C2 C3 167.8(6) . . . . ?
C6 N1 C2 C1 -179.9(7) . . . . ?
Mn1 N1 C2 C1 -10.4(11) . . . . ?
N1 C2 C3 C4 0.3(13) . . . . ?
C1 C2 C3 C4 178.5(8) . . . . ?
C2 C3 C4 C5 2.3(13) . . . . ?
C3 C4 C5 C10 -179.0(8) . . . . ?
C3 C4 C5 C6 -3.3(11) . . . . ?
C2 N1 C6 C5 0.4(10) . . . . ?
Mn1 N1 C6 C5 -171.2(5) . . . . ?
C2 N1 C6 C7 -179.6(6) . . . . ?
Mn1 N1 C6 C7 8.8(7) . . . . ?
C4 C5 C6 N1 2.0(10) . . . . ?
C10 C5 C6 N1 178.0(6) . . . . ?
C4 C5 C6 C7 -178.0(6) . . . . ?
C10 C5 C6 C7 -2.0(10) . . . . ?
Mn1 O3 C7 C8 163.2(5) . . . . ?
Mn1 O3 C7 C6 -14.9(8) . . . . ?
N1 C6 C7 O3 3.1(9) . . . . ?
C5 C6 C7 O3 -176.9(6) . . . . ?
N1 C6 C7 C8 -175.0(6) . . . . ?
C5 C6 C7 C8 5.0(10) . . . . ?
O3 C7 C8 C9 178.6(6) . . . . ?
C6 C7 C8 C9 -3.3(10) . . . . ?
O3 C7 C8 C16 2.2(10) . . . . ?
C6 C7 C8 C16 -179.7(6) . . . . ?
C7 C8 C9 C10 -1.4(11) . . . . ?
C16 C8 C9 C10 175.2(7) . . . . ?
C8 C9 C10 C5 4.4(11) . . . . ?
C8 C9 C10 C11 -173.3(7) . . . . ?
C4 C5 C10 C9 173.0(7) . . . . ?
C6 C5 C10 C9 -2.7(10) . . . . ?
C4 C5 C10 C11 -9.4(11) . . . . ?
C6 C5 C10 C11 174.9(6) . . . . ?
C9 C10 C11 C12 132.4(9) . . . . ?
C5 C10 C11 C12 -45.2(12) . . . . ?
C9 C10 C11 C15 -42.9(11) . . . . ?
C5 C10 C11 C15 139.5(8) . . . . ?
C15 C11 C12 C13 -0.9(15) . . . . ?
C10 C11 C12 C13 -176.4(9) . . . . ?
C14 N2 C13 C12 0.4(15) . . . . ?
Mn2 N2 C13 C12 177.1(8) 1_455 . . . ?
C11 C12 C13 N2 0.6(17) . . . . ?
C13 N2 C14 C15 -1.1(14) . . . . ?
Mn2 N2 C14 C15 -177.3(7) 1_455 . . . ?
C12 C11 C15 C14 0.3(14) . . . . ?
C10 C11 C15 C14 175.8(8) . . . . ?
N2 C14 C15 C11 0.8(16) . . . . ?
C7 C8 C16 C20 42.1(12) . . . . ?
C9 C8 C16 C20 -134.3(9) . . . . ?
C7 C8 C16 C17 -141.4(10) . . . . ?
C9 C8 C16 C17 42.2(13) . . . . ?
C20 C16 C17 C18 2.1(18) . . . . ?
C8 C16 C17 C18 -174.7(12) . . . . ?
C19 N3 C18 C17 0(3) . . . . ?
C16 C17 C18 N3 -2(3) . . . . ?
C18 N3 C19 C20 1(2) . . . . ?
C17 C16 C20 C19 -1.3(16) . . . . ?
C8 C16 C20 C19 175.4(10) . . . . ?
N3 C19 C20 C16 -0.1(18) . . . . ?
C26 N4 C22 C23 0.7(15) . . . . ?
Mn2 N4 C22 C23 -171.2(7) . . . . ?
C26 N4 C22 C21 -180.0(9) . . . . ?
Mn2 N4 C22 C21 8.1(15) . . . . ?
N4 C22 C23 C24 2.5(17) . . . . ?
C21 C22 C23 C24 -176.9(10) . . . . ?
C22 C23 C24 C25 -3.6(17) . . . . ?
C23 C24 C25 C26 1.7(16) . . . . ?
C23 C24 C25 C30 -178.7(12) . . . . ?
C22 N4 C26 C25 -2.6(14) . . . . ?
Mn2 N4 C26 C25 171.0(8) . . . . ?
C22 N4 C26 C27 177.1(9) . . . . ?
Mn2 N4 C26 C27 -9.2(10) . . . . ?
C24 C25 C26 N4 1.4(15) . . . . ?
C30 C25 C26 N4 -178.2(10) . . . . ?
C24 C25 C26 C27 -178.3(10) . . . . ?
C30 C25 C26 C27 2.1(16) . . . . ?
Mn2 O1 C27 C28 -173.8(8) . . . . ?
Mn2 O1 C27 C26 4.6(11) . . . . ?
N4 C26 C27 O1 3.9(13) . . . . ?
C25 C26 C27 O1 -176.3(9) . . . . ?
N4 C26 C27 C28 -177.6(8) . . . . ?
C25 C26 C27 C28 2.1(15) . . . . ?
O1 C27 C28 C29 175.1(9) . . . . ?
C26 C27 C28 C29 -3.3(14) . . . . ?
O1 C27 C28 C36 -1.8(16) . . . . ?
C26 C27 C28 C36 179.8(9) . . . . ?
C27 C28 C29 C30 0.2(18) . . . . ?
C36 C28 C29 C30 177.3(11) . . . . ?
C28 C29 C30 C25 4(2) . . . . ?
C28 C29 C30 C31 -171.0(12) . . . . ?
C26 C25 C30 C29 -5.0(17) . . . . ?
C24 C25 C30 C29 175.4(11) . . . . ?
C26 C25 C30 C31 170.2(12) . . . . ?
C24 C25 C30 C31 -9(2) . . . . ?
C29 C30 C31 C35 -49(2) . . . . ?
C25 C30 C31 C35 136.3(14) . . . . ?
C29 C30 C31 C32 124.7(13) . . . . ?
C25 C30 C31 C32 -50.3(17) . . . . ?
C35 C31 C32 C33 -4.3(19) . . . . ?
C30 C31 C32 C33 -178.0(11) . . . . ?
C31 C32 C33 N6 1.4(19) . . . . ?
C34 N6 C33 C32 3(2) . . . . ?
C33 N6 C34 C35 -4(2) . . . . ?
C30 C31 C35 C34 176.8(13) . . . . ?
C32 C31 C35 C34 3(2) . . . . ?
N6 C34 C35 C31 1(3) . . . . ?
C27 C28 C36 C40 164.8(10) . . . . ?
C29 C28 C36 C40 -12.1(15) . . . . ?
C27 C28 C36 C37 -15.2(15) . . . . ?
C29 C28 C36 C37 167.9(10) . . . . ?
C40 C36 C37 C38 -3.8(14) . . . . ?
C28 C36 C37 C38 176.2(9) . . . . ?
C39 N5 C38 C37 4.6(14) . . . . ?
Mn1 N5 C38 C37 -167.6(8) . . . . ?
C36 C37 C38 N5 -2.1(16) . . . . ?
C38 N5 C39 C40 -1.2(15) . . . . ?
Mn1 N5 C39 C40 170.7(8) . . . . ?
N5 C39 C40 C36 -4.7(17) . . . . ?
C37 C36 C40 C39 6.8(14) . . . . ?
C28 C36 C40 C39 -173.1(10) . . . . ?
C46 N7 C42 C43 5.9(18) . . . . ?
Mn2 N7 C42 C43 -169.5(11) . . . . ?
C46 N7 C42 C41 -175.6(12) . . . . ?
Mn2 N7 C42 C41 8.9(19) . . . . ?
N7 C42 C43 C44 -6(2) . . . . ?
C41 C42 C43 C44 176.0(15) . . . . ?
C42 C43 C44 C45 1(3) . . . . ?
C43 C44 C45 C50 -173.3(14) . . . . ?
C43 C44 C45 C46 2(2) . . . . ?
C42 N7 C46 C45 -2.1(16) . . . . ?
Mn2 N7 C46 C45 174.5(9) . . . . ?
C42 N7 C46 C47 178.2(9) . . . . ?
Mn2 N7 C46 C47 -5.2(10) . . . . ?
C44 C45 C46 N7 -2.1(18) . . . . ?
C50 C45 C46 N7 174.0(10) . . . . ?
C44 C45 C46 C47 177.6(12) . . . . ?
C50 C45 C46 C47 -6.3(16) . . . . ?
Mn2 O2 C47 C48 178.0(7) . . . . ?
Mn2 O2 C47 C46 4.1(11) . . . . ?
N7 C46 C47 O2 1.5(13) . . . . ?
C45 C46 C47 O2 -178.2(9) . . . . ?
N7 C46 C47 C48 -172.6(9) . . . . ?
C45 C46 C47 C48 7.7(14) . . . . ?
O2 C47 C48 C49 -177.0(9) . . . . ?
C46 C47 C48 C49 -3.2(14) . . . . ?
O2 C47 C48 C56 -2.2(14) . . . . ?
C46 C47 C48 C56 171.6(9) . . . . ?
C47 C48 C49 C50 -2.5(16) . . . . ?
C56 C48 C49 C50 -177.3(10) . . . . ?
C48 C49 C50 C45 3.8(17) . . . . ?
C48 C49 C50 C51A -169.5(11) . . . . ?
C48 C49 C50 C51B 175.8(11) . . . . ?
C44 C45 C50 C49 176.5(13) . . . . ?
C46 C45 C50 C49 0.7(18) . . . . ?
C44 C45 C50 C51A -8.8(18) . . . . ?
C46 C45 C50 C51A 175.4(10) . . . . ?
C44 C45 C50 C51B 7(2) . . . . ?
C46 C45 C50 C51B -169.2(13) . . . . ?
C49 C50 C51A C52A -128.5(12) . . . . ?
C45 C50 C51A C52A 57.6(13) . . . . ?
C51B C50 C51A C52A -96(2) . . . . ?
C49 C50 C51A C55A 38.0(17) . . . . ?
C45 C50 C51A C55A -135.9(10) . . . . ?
C51B C50 C51A C55A 71(2) . . . . ?
C55A C51A C52A C53A 0.0 . . . . ?
C50 C51A C52A C53A 166.3(12) . . . . ?
C51A C52A C53A N9A 0.0 . . . . ?
C52A C53A N9A C54A 0.0 . . . . ?
C53A N9A C54A C55A 0.0 . . . . ?
N9A C54A C55A C51A 0.0 . . . . ?
C52A C51A C55A C54A 0.0 . . . . ?
C50 C51A C55A C54A -166.7(12) . . . . ?
C49 C50 C51B C52B -50.4(19) . . . . ?
C45 C50 C51B C52B 120.4(18) . . . . ?
C51A C50 C51B C52B 155(3) . . . . ?
C49 C50 C51B C55B 127.4(11) . . . . ?
C45 C50 C51B C55B -61.8(17) . . . . ?
C51A C50 C51B C55B -27.1(19) . . . . ?
C55B C51B C52B C53B 0.0 . . . . ?
C50 C51B C52B C53B 177.6(19) . . . . ?
C51B C52B C53B N9B 0.0 . . . . ?
C51B C52B C53B C53B -167(3) . . . 3_645 ?
C52B C53B N9B C54B 0.0 . . . . ?
C53B C53B N9B C54B 165(3) 3_645 . . . ?
C53B N9B C54B C55B 0.0 . . . . ?
N9B C54B C55B C51B 0.0 . . . . ?
C52B C51B C55B C54B 0.0 . . . . ?
C50 C51B C55B C54B -178.1(15) . . . . ?
C47 C48 C56 C57 55.9(13) . . . . ?
C49 C48 C56 C57 -129.3(10) . . . . ?
C47 C48 C56 C60 -121.3(11) . . . . ?
C49 C48 C56 C60 53.5(14) . . . . ?
C60 C56 C57 C58 -2.5(15) . . . . ?
C48 C56 C57 C58 -179.9(9) . . . . ?
C56 C57 C58 N8 2(2) . . . . ?
C57 C58 N8 C59 -1(3) . . . . ?
C58 N8 C59 C60 2(3) . . . . ?
N8 C59 C60 C56 -3(3) . . . . ?
C57 C56 C60 C59 3.1(18) . . . . ?
C48 C56 C60 C59 -179.6(11) . . . . ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 972563'
#######################################################################
#
#                 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_d:\b1049b~1\ygz

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 Mn N6 O2'
_chemical_formula_weight         679.62

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   P21/c

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

_cell_length_a                   13.073(5)
_cell_length_b                   10.287(4)
_cell_length_c                   14.362(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.177(7)
_cell_angle_gamma                90.00
_cell_volume                     1762.1(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    141(2)
_cell_measurement_reflns_used    3964
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      27.56

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             702
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9211
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      141(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7476
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         27.56
_reflns_number_total             3964
_reflns_number_gt                2151
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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)+(0.0477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3964
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 1.0000 0.0000 0.02527(16) Uani 1 2 d S . .
O1 O 0.58344(15) 1.0853(2) -0.07935(14) 0.0388(5) Uani 1 1 d . . .
N1 N 0.66011(19) 0.8787(2) 0.04582(17) 0.0392(6) Uani 1 1 d . . .
C1 C 0.6358(3) 0.7430(4) 0.1738(3) 0.0707(12) Uani 1 1 d . . .
H1A H 0.5726 0.8026 0.1594 0.106 Uiso 1 1 calc R . .
H1B H 0.6870 0.7494 0.2461 0.106 Uiso 1 1 calc R . .
H1C H 0.6077 0.6537 0.1584 0.106 Uiso 1 1 calc R . .
N2 N 0.5810(2) 1.3579(3) -0.37016(18) 0.0422(6) Uani 1 1 d . . .
C2 C 0.6971(3) 0.7786(3) 0.1090(2) 0.0483(8) Uani 1 1 d . . .
N3 N 1.0877(4) 0.6466(5) -0.1572(4) 0.1141(16) Uani 1 1 d . . .
C3 C 0.7914(3) 0.7075(4) 0.1155(3) 0.0626(10) Uani 1 1 d . . .
H3B H 0.8187 0.6384 0.1632 0.075 Uiso 1 1 calc R . .
C4 C 0.8440(3) 0.7369(4) 0.0539(3) 0.0610(10) Uani 1 1 d . . .
H4A H 0.9071 0.6873 0.0583 0.073 Uiso 1 1 calc R . .
C5 C 0.8059(2) 0.8401(3) -0.0165(2) 0.0428(8) Uani 1 1 d . . .
C6 C 0.7145(2) 0.9120(3) -0.0148(2) 0.0353(7) Uani 1 1 d . . .
C7 C 0.6714(2) 1.0238(3) -0.07923(19) 0.0345(7) Uani 1 1 d . . .
C8 C 0.7232(2) 1.0598(3) -0.1436(2) 0.0354(7) Uani 1 1 d . . .
C9 C 0.8146(2) 0.9860(3) -0.1429(2) 0.0396(7) Uani 1 1 d . . .
H9A H 0.8496 1.0135 -0.1859 0.047 Uiso 1 1 calc R . .
C10 C 0.8560(2) 0.8769(3) -0.0843(2) 0.0421(8) Uani 1 1 d . . .
C11 C 0.6764(2) 1.1653(3) -0.2190(2) 0.0372(7) Uani 1 1 d . . .
C12 C 0.6375(3) 1.2820(3) -0.1987(2) 0.0503(9) Uani 1 1 d . . .
H12A H 0.6423 1.2986 -0.1320 0.060 Uiso 1 1 calc R . .
C13 C 0.5920(3) 1.3744(3) -0.2736(2) 0.0532(9) Uani 1 1 d . . .
H13A H 0.5670 1.4539 -0.2563 0.064 Uiso 1 1 calc R . .
C14 C 0.6183(3) 1.2449(3) -0.3901(2) 0.0469(8) Uani 1 1 d . . .
H14A H 0.6122 1.2301 -0.4574 0.056 Uiso 1 1 calc R . .
C15 C 0.6648(3) 1.1495(3) -0.3189(2) 0.0452(8) Uani 1 1 d . . .
H15A H 0.6895 1.0711 -0.3381 0.054 Uiso 1 1 calc R . .
C16 C 0.9397(3) 0.7956(4) -0.1024(2) 0.0513(9) Uani 1 1 d . . .
C17 C 0.9244(3) 0.6641(4) -0.1200(3) 0.0733(12) Uani 1 1 d . . .
H17A H 0.8634 0.6211 -0.1134 0.088 Uiso 1 1 calc R . .
C18 C 0.9993(4) 0.5943(5) -0.1476(4) 0.1037(17) Uani 1 1 d . . .
H18A H 0.9865 0.5039 -0.1603 0.124 Uiso 1 1 calc R . .
C19 C 1.1018(4) 0.7740(6) -0.1386(4) 0.1019(17) Uani 1 1 d . . .
H19A H 1.1644 0.8142 -0.1443 0.122 Uiso 1 1 calc R . .
C20 C 1.0321(3) 0.8511(4) -0.1118(3) 0.0701(11) Uani 1 1 d . . .
H20A H 1.0470 0.9413 -0.0997 0.084 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.0681(19) 3_675 ?
Mn1 O1 2.0681(19) . ?
Mn1 N2 2.262(2) 2_644 ?
Mn1 N2 2.262(2) 4_586 ?
Mn1 N1 2.290(2) 3_675 ?
Mn1 N1 2.290(2) . ?
O1 C7 1.311(3) . ?
N1 C2 1.326(4) . ?
N1 C6 1.374(3) . ?
C1 C2 1.502(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N2 C14 1.336(4) . ?
N2 C13 1.345(4) . ?
N2 Mn1 2.262(2) 2_654 ?
C2 C3 1.403(4) . ?
N3 C18 1.331(5) . ?
N3 C19 1.334(6) . ?
C3 C4 1.357(4) . ?
C3 H3B 0.9500 . ?
C4 C5 1.409(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.414(4) . ?
C5 C10 1.429(4) . ?
C6 C7 1.439(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.412(4) . ?
C8 C11 1.478(4) . ?
C9 C10 1.374(4) . ?
C9 H9A 0.9500 . ?
C10 C16 1.482(4) . ?
C11 C12 1.380(4) . ?
C11 C15 1.389(4) . ?
C12 C13 1.376(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.367(4) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(5) . ?
C16 C20 1.392(5) . ?
C17 C18 1.396(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?

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
O1 Mn1 O1 180.00(7) 3_675 . ?
O1 Mn1 N2 90.32(9) 3_675 2_644 ?
O1 Mn1 N2 89.68(9) . 2_644 ?
O1 Mn1 N2 89.68(9) 3_675 4_586 ?
O1 Mn1 N2 90.32(9) . 4_586 ?
N2 Mn1 N2 180.0 2_644 4_586 ?
O1 Mn1 N1 76.31(8) 3_675 3_675 ?
O1 Mn1 N1 103.69(8) . 3_675 ?
N2 Mn1 N1 92.94(9) 2_644 3_675 ?
N2 Mn1 N1 87.06(9) 4_586 3_675 ?
O1 Mn1 N1 103.69(8) 3_675 . ?
O1 Mn1 N1 76.31(8) . . ?
N2 Mn1 N1 87.06(9) 2_644 . ?
N2 Mn1 N1 92.94(9) 4_586 . ?
N1 Mn1 N1 180.0 3_675 . ?
C7 O1 Mn1 117.03(18) . . ?
C2 N1 C6 119.3(3) . . ?
C2 N1 Mn1 130.9(2) . . ?
C6 N1 Mn1 109.34(18) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 N2 C13 115.9(3) . . ?
C14 N2 Mn1 118.3(2) . 2_654 ?
C13 N2 Mn1 125.8(2) . 2_654 ?
N1 C2 C3 120.9(3) . . ?
N1 C2 C1 118.4(3) . . ?
C3 C2 C1 120.7(3) . . ?
C18 N3 C19 115.5(4) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3B 119.8 . . ?
C2 C3 H3B 119.8 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C4 C5 C6 115.7(3) . . ?
C4 C5 C10 124.3(3) . . ?
C6 C5 C10 120.0(3) . . ?
N1 C6 C5 122.7(3) . . ?
N1 C6 C7 116.0(2) . . ?
C5 C6 C7 121.2(3) . . ?
O1 C7 C8 122.1(3) . . ?
O1 C7 C6 119.9(2) . . ?
C8 C7 C6 117.9(2) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 C11 120.8(2) . . ?
C9 C8 C11 119.6(3) . . ?
C10 C9 C8 124.3(3) . . ?
C10 C9 H9A 117.9 . . ?
C8 C9 H9A 117.9 . . ?
C9 C10 C5 117.3(3) . . ?
C9 C10 C16 119.2(3) . . ?
C5 C10 C16 123.1(3) . . ?
C12 C11 C15 115.3(3) . . ?
C12 C11 C8 124.1(3) . . ?
C15 C11 C8 120.6(3) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
N2 C13 C12 123.2(3) . . ?
N2 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
N2 C14 C15 123.7(3) . . ?
N2 C14 H14A 118.2 . . ?
C15 C14 H14A 118.2 . . ?
C14 C15 C11 121.0(3) . . ?
C14 C15 H15A 119.5 . . ?
C11 C15 H15A 119.5 . . ?
C17 C16 C20 116.8(3) . . ?
C17 C16 C10 121.7(3) . . ?
C20 C16 C10 121.2(3) . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
N3 C18 C17 124.1(5) . . ?
N3 C18 H18A 117.9 . . ?
C17 C18 H18A 117.9 . . ?
N3 C19 C20 124.6(5) . . ?
N3 C19 H19A 117.7 . . ?
C20 C19 H19A 117.7 . . ?
C19 C20 C16 119.4(4) . . ?
C19 C20 H20A 120.3 . . ?
C16 C20 H20A 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 972564'
#######################################################################
#
#                 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_d:\b1058c\ygz1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 Mn N6 O4'
_chemical_formula_weight         711.62

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           orthorhombic
_symmetry_space_group_name_H-M   Pca21

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

_cell_length_a                   14.1597(9)
_cell_length_b                   10.5162(7)
_cell_length_c                   24.8704(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3703.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5705
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      68.14

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1468
_exptl_absorpt_coefficient_mu    3.291
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_T_max  0.5888
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10393
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         68.14
_reflns_number_total             5705
_reflns_number_gt                4598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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)+(0.1435P)²+1.9374P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.480(11)
_refine_ls_number_reflns         5705
_refine_ls_number_parameters     444
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2209
_refine_ls_wR_factor_gt          0.2064
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.88896(5) 0.25262(8) 0.34756(5) 0.0376(2) Uani 1 1 d . . .
O1 O 0.7703(3) 0.3254(3) 0.31037(16) 0.0433(9) Uani 1 1 d . . .
N1 N 0.8793(4) 0.1389(5) 0.2692(2) 0.0498(13) Uani 1 1 d . . .
C1 C 1.0252(7) 0.0175(10) 0.2772(4) 0.092(3) Uani 1 1 d . . .
H1A H 1.0311 0.0686 0.3100 0.138 Uiso 1 1 calc R . .
H1B H 1.0786 0.0351 0.2534 0.138 Uiso 1 1 calc R . .
H1C H 1.0248 -0.0730 0.2867 0.138 Uiso 1 1 calc R . .
O2 O 1.0078(3) 0.1790(4) 0.38444(16) 0.0470(9) Uani 1 1 d . . .
N2 N 0.5489(8) -0.0847(10) 0.0478(4) 0.118(4) Uani 1 1 d . . .
C2 C 0.9340(5) 0.0510(7) 0.2489(3) 0.0563(16) Uani 1 1 d . . .
N3 N 0.4820(4) 0.5977(5) 0.3066(2) 0.0546(13) Uani 1 1 d . . .
C3 C 0.9123(6) -0.0111(8) 0.2001(3) 0.069(2) Uani 1 1 d . . .
H3B H 0.9547 -0.0721 0.1856 0.083 Uiso 1 1 calc R . .
N4 N 0.8986(3) 0.3623(5) 0.4275(2) 0.0469(12) Uani 1 1 d . . .
C4 C 0.8306(5) 0.0168(7) 0.1741(3) 0.0616(18) Uani 1 1 d . . .
H4A H 0.8168 -0.0225 0.1406 0.074 Uiso 1 1 calc R . .
N5 N 1.2972(4) -0.0999(5) 0.3877(2) 0.0502(12) Uani 1 1 d . . .
C5 C 0.7658(5) 0.1047(6) 0.1969(3) 0.0531(15) Uani 1 1 d . . .
N6 N 1.2041(8) 0.4838(11) 0.6776(4) 0.113(3) Uani 1 1 d . . .
C6 C 0.7962(4) 0.1679(5) 0.2436(2) 0.0429(12) Uani 1 1 d . . .
C7 C 0.7411(4) 0.2694(5) 0.2669(3) 0.0438(13) Uani 1 1 d . . .
C8 C 0.6577(4) 0.3038(5) 0.2413(2) 0.0454(13) Uani 1 1 d . . .
C9 C 0.6271(5) 0.2374(5) 0.1944(3) 0.0483(14) Uani 1 1 d . . .
H9A H 0.5701 0.2631 0.1775 0.058 Uiso 1 1 calc R . .
C10 C 0.6776(5) 0.1367(6) 0.1727(2) 0.0492(14) Uani 1 1 d . . .
C11 C 0.6368(5) 0.0600(7) 0.1281(3) 0.0583(16) Uani 1 1 d . . .
C12 C 0.5946(7) 0.1150(10) 0.0841(3) 0.086(3) Uani 1 1 d . . .
H12A H 0.5963 0.2046 0.0794 0.103 Uiso 1 1 calc R . .
C13 C 0.5501(10) 0.0396(11) 0.0475(4) 0.105(4) Uani 1 1 d . . .
H13A H 0.5172 0.0810 0.0192 0.126 Uiso 1 1 calc R . .
C14 C 0.5891(8) -0.1381(11) 0.0896(5) 0.103(4) Uani 1 1 d . . .
H14A H 0.5883 -0.2283 0.0919 0.124 Uiso 1 1 calc R . .
C15 C 0.6328(6) -0.0706(8) 0.1305(4) 0.073(2) Uani 1 1 d . . .
H15A H 0.6599 -0.1143 0.1602 0.088 Uiso 1 1 calc R . .
C16 C 0.5965(4) 0.4057(6) 0.2628(3) 0.0478(14) Uani 1 1 d . . .
C17 C 0.4998(5) 0.3995(8) 0.2626(4) 0.078(2) Uani 1 1 d . . .
H17A H 0.4695 0.3275 0.2472 0.093 Uiso 1 1 calc R . .
C18 C 0.4456(5) 0.4955(7) 0.2844(4) 0.072(2) Uani 1 1 d . . .
H18A H 0.3788 0.4875 0.2832 0.086 Uiso 1 1 calc R . .
C19 C 0.5761(5) 0.6084(6) 0.3067(3) 0.0606(17) Uani 1 1 d . . .
H19A H 0.6037 0.6821 0.3221 0.073 Uiso 1 1 calc R . .
C20 C 0.6345(4) 0.5167(6) 0.2853(3) 0.0554(16) Uani 1 1 d . . .
H20A H 0.7010 0.5288 0.2858 0.067 Uiso 1 1 calc R . .
C21 C 0.7524(7) 0.4800(10) 0.4213(4) 0.097(3) Uani 1 1 d . . .
H21A H 0.7511 0.4361 0.3866 0.146 Uiso 1 1 calc R . .
H21B H 0.7504 0.5721 0.4155 0.146 Uiso 1 1 calc R . .
H21C H 0.6977 0.4541 0.4428 0.146 Uiso 1 1 calc R . .
C22 C 0.8412(5) 0.4461(7) 0.4507(3) 0.0618(18) Uani 1 1 d . . .
C23 C 0.8615(6) 0.4987(8) 0.5021(3) 0.072(2) Uani 1 1 d . . .
H23A H 0.8173 0.5536 0.5190 0.087 Uiso 1 1 calc R . .
C24 C 0.9439(6) 0.4702(7) 0.5268(3) 0.0674(19) Uani 1 1 d . . .
H24A H 0.9583 0.5081 0.5605 0.081 Uiso 1 1 calc R . .
C25 C 1.0084(5) 0.3854(6) 0.5033(2) 0.0496(14) Uani 1 1 d . . .
C26 C 0.9809(4) 0.3284(5) 0.4542(2) 0.0453(13) Uani 1 1 d . . .
C27 C 1.0943(5) 0.3453(6) 0.5279(3) 0.0517(14) Uani 1 1 d . . .
C28 C 1.1456(5) 0.2522(6) 0.5030(3) 0.0492(14) Uani 1 1 d . . .
H28A H 1.2024 0.2254 0.5199 0.059 Uiso 1 1 calc R . .
C29 C 1.1210(4) 0.1936(6) 0.4548(2) 0.0449(13) Uani 1 1 d . . .
C30 C 1.0357(4) 0.2298(5) 0.4292(2) 0.0413(12) Uani 1 1 d . . .
C31 C 1.1810(4) 0.0931(6) 0.4311(2) 0.0462(13) Uani 1 1 d . . .
C32 C 1.1433(5) -0.0150(6) 0.4074(4) 0.0591(17) Uani 1 1 d . . .
H32A H 1.0768 -0.0257 0.4056 0.071 Uiso 1 1 calc R . .
C33 C 1.2024(4) -0.1075(6) 0.3863(3) 0.0580(17) Uani 1 1 d . . .
H33A H 1.1744 -0.1801 0.3700 0.070 Uiso 1 1 calc R . .
C34 C 1.3326(5) 0.0036(7) 0.4114(4) 0.072(2) Uani 1 1 d . . .
H34A H 1.3994 0.0113 0.4134 0.087 Uiso 1 1 calc R . .
C35 C 1.2785(5) 0.1006(7) 0.4332(3) 0.0653(19) Uani 1 1 d . . .
H35A H 1.3082 0.1718 0.4495 0.078 Uiso 1 1 calc R . .
C36 C 1.1284(5) 0.3980(7) 0.5802(3) 0.0596(17) Uani 1 1 d . . .
C37 C 1.1594(7) 0.3179(9) 0.6208(3) 0.079(2) Uani 1 1 d . . .
H37A H 1.1563 0.2287 0.6151 0.095 Uiso 1 1 calc R . .
C38 C 1.1938(8) 0.3613(11) 0.6680(4) 0.097(3) Uani 1 1 d . . .
H38A H 1.2109 0.3019 0.6951 0.116 Uiso 1 1 calc R . .
C39 C 1.1736(9) 0.5654(11) 0.6406(5) 0.104(3) Uani 1 1 d . . .
H39A H 1.1755 0.6536 0.6488 0.125 Uiso 1 1 calc R . .
C40 C 1.1387(7) 0.5285(8) 0.5903(4) 0.080(2) Uani 1 1 d . . .
H40A H 1.1224 0.5899 0.5639 0.096 Uiso 1 1 calc R . .
O3 O 1.0887(7) 0.7584(8) 0.5008(4) 0.293(13) Uiso 1 1 d R . .
O4 O 0.9861(7) -0.2778(8) 0.4006(4) 0.81(5) Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.065(4) . ?
Mn1 O2 2.067(4) . ?
Mn1 N3 2.292(5) 4_565 ?
Mn1 N1 2.291(6) . ?
Mn1 N5 2.295(5) 4_455 ?
Mn1 N4 2.303(6) . ?
O1 C7 1.298(7) . ?
N1 C2 1.307(8) . ?
N1 C6 1.372(8) . ?
C1 C2 1.512(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C30 1.296(7) . ?
N2 C13 1.306(14) . ?
N2 C14 1.312(14) . ?
C2 C3 1.411(10) . ?
N3 C18 1.313(9) . ?
N3 C19 1.337(9) . ?
N3 Mn1 2.292(5) 4_465 ?
C3 C4 1.358(11) . ?
C3 H3B 0.9500 . ?
N4 C22 1.330(8) . ?
N4 C26 1.388(8) . ?
C4 C5 1.422(9) . ?
C4 H4A 0.9500 . ?
N5 C34 1.335(9) . ?
N5 C33 1.346(8) . ?
N5 Mn1 2.295(5) 4 ?
C5 C6 1.405(9) . ?
C5 C10 1.427(9) . ?
N6 C38 1.318(14) . ?
N6 C39 1.330(15) . ?
C6 C7 1.444(8) . ?
C7 C8 1.391(9) . ?
C8 C9 1.425(9) . ?
C8 C16 1.478(8) . ?
C9 C10 1.387(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.490(9) . ?
C11 C15 1.375(11) . ?
C11 C12 1.373(11) . ?
C12 C13 1.363(13) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.387(12) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.370(9) . ?
C16 C20 1.403(9) . ?
C17 C18 1.379(10) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.377(9) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.496(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.423(11) . ?
C23 C24 1.352(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.405(10) . ?
C24 H24A 0.9500 . ?
C25 C27 1.425(9) . ?
C25 C26 1.416(8) . ?
C26 C30 1.436(8) . ?
C27 C28 1.367(9) . ?
C27 C36 1.494(10) . ?
C28 C29 1.392(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.418(8) . ?
C29 C31 1.478(8) . ?
C31 C35 1.383(9) . ?
C31 C32 1.388(9) . ?
C32 C33 1.386(9) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.387(10) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.386(12) . ?
C36 C40 1.403(11) . ?
C37 C38 1.351(13) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.400(13) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?

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
O1 Mn1 O2 179.68(19) . . ?
O1 Mn1 N3 90.81(18) . 4_565 ?
O2 Mn1 N3 89.22(19) . 4_565 ?
O1 Mn1 N1 76.34(17) . . ?
O2 Mn1 N1 103.35(17) . . ?
N3 Mn1 N1 90.8(2) 4_565 . ?
O1 Mn1 N5 89.63(18) . 4_455 ?
O2 Mn1 N5 90.33(18) . 4_455 ?
N3 Mn1 N5 178.9(2) 4_565 4_455 ?
N1 Mn1 N5 88.4(2) . 4_455 ?
O1 Mn1 N4 104.43(17) . . ?
O2 Mn1 N4 75.89(17) . . ?
N3 Mn1 N4 90.3(2) 4_565 . ?
N1 Mn1 N4 178.6(2) . . ?
N5 Mn1 N4 90.50(19) 4_455 . ?
C7 O1 Mn1 117.6(3) . . ?
C2 N1 C6 119.1(6) . . ?
C2 N1 Mn1 131.4(5) . . ?
C6 N1 Mn1 109.3(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C30 O2 Mn1 118.3(3) . . ?
C13 N2 C14 115.3(9) . . ?
N1 C2 C3 122.0(6) . . ?
N1 C2 C1 119.4(6) . . ?
C3 C2 C1 118.6(6) . . ?
C18 N3 C19 117.5(6) . . ?
C18 N3 Mn1 121.5(4) . 4_465 ?
C19 N3 Mn1 120.9(4) . 4_465 ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3B 120.1 . . ?
C2 C3 H3B 120.1 . . ?
C22 N4 C26 118.5(6) . . ?
C22 N4 Mn1 132.1(5) . . ?
C26 N4 Mn1 109.5(3) . . ?
C3 C4 C5 119.9(7) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C34 N5 C33 115.8(5) . . ?
C34 N5 Mn1 123.3(4) . 4 ?
C33 N5 Mn1 120.8(4) . 4 ?
C6 C5 C4 116.1(6) . . ?
C6 C5 C10 120.4(6) . . ?
C4 C5 C10 123.3(6) . . ?
C38 N6 C39 118.0(8) . . ?
N1 C6 C5 122.8(5) . . ?
N1 C6 C7 116.1(5) . . ?
C5 C6 C7 121.1(6) . . ?
O1 C7 C8 122.3(5) . . ?
O1 C7 C6 119.9(5) . . ?
C8 C7 C6 117.8(5) . . ?
C7 C8 C9 120.4(5) . . ?
C7 C8 C16 121.4(5) . . ?
C9 C8 C16 118.2(6) . . ?
C10 C9 C8 122.4(6) . . ?
C10 C9 H9A 118.8 . . ?
C8 C9 H9A 118.8 . . ?
C9 C10 C5 117.8(6) . . ?
C9 C10 C11 120.3(6) . . ?
C5 C10 C11 121.8(6) . . ?
C15 C11 C12 116.0(8) . . ?
C15 C11 C10 121.6(7) . . ?
C12 C11 C10 122.2(7) . . ?
C13 C12 C11 119.2(9) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
N2 C13 C12 125.8(10) . . ?
N2 C13 H13A 117.1 . . ?
C12 C13 H13A 117.1 . . ?
N2 C14 C15 123.8(10) . . ?
N2 C14 H14A 118.1 . . ?
C15 C14 H14A 118.1 . . ?
C11 C15 C14 119.8(9) . . ?
C11 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C17 C16 C20 115.1(6) . . ?
C17 C16 C8 123.4(6) . . ?
C20 C16 C8 121.5(5) . . ?
C18 C17 C16 121.3(7) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
N3 C18 C17 123.1(7) . . ?
N3 C18 H18A 118.5 . . ?
C17 C18 H18A 118.5 . . ?
N3 C19 C20 122.6(6) . . ?
N3 C19 H19A 118.7 . . ?
C20 C19 H19A 118.7 . . ?
C19 C20 C16 120.4(6) . . ?
C19 C20 H20A 119.8 . . ?
C16 C20 H20A 119.8 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 121.6(7) . . ?
N4 C22 C21 117.4(7) . . ?
C23 C22 C21 121.0(7) . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 120.8(7) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 C27 124.3(6) . . ?
C24 C25 C26 116.7(6) . . ?
C27 C25 C26 118.7(6) . . ?
N4 C26 C25 122.3(5) . . ?
N4 C26 C30 115.6(5) . . ?
C25 C26 C30 122.0(6) . . ?
C28 C27 C25 118.1(6) . . ?
C28 C27 C36 119.2(6) . . ?
C25 C27 C36 122.7(6) . . ?
C27 C28 C29 125.0(6) . . ?
C27 C28 H28A 117.5 . . ?
C29 C28 H28A 117.5 . . ?
C28 C29 C30 118.8(5) . . ?
C28 C29 C31 121.0(6) . . ?
C30 C29 C31 120.2(5) . . ?
O2 C30 C29 122.3(5) . . ?
O2 C30 C26 120.3(5) . . ?
C29 C30 C26 117.4(5) . . ?
C35 C31 C32 116.5(6) . . ?
C35 C31 C29 121.2(6) . . ?
C32 C31 C29 122.3(6) . . ?
C33 C32 C31 120.3(6) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
N5 C33 C32 123.3(6) . . ?
N5 C33 H33A 118.3 . . ?
C32 C33 H33A 118.3 . . ?
N5 C34 C35 124.4(6) . . ?
N5 C34 H34A 117.8 . . ?
C35 C34 H34A 117.8 . . ?
C31 C35 C34 119.7(7) . . ?
C31 C35 H35A 120.2 . . ?
C34 C35 H35A 120.2 . . ?
C37 C36 C40 115.5(7) . . ?
C37 C36 C27 120.8(7) . . ?
C40 C36 C27 123.6(7) . . ?
C38 C37 C36 122.9(9) . . ?
C38 C37 H37A 118.6 . . ?
C36 C37 H37A 118.6 . . ?
N6 C38 C37 121.8(10) . . ?
N6 C38 H38A 119.1 . . ?
C37 C38 H38A 119.1 . . ?
N6 C39 C40 123.6(10) . . ?
N6 C39 H39A 118.2 . . ?
C40 C39 H39A 118.2 . . ?
C36 C40 C39 117.9(9) . . ?
C36 C40 H40A 121.0 . . ?
C39 C40 H40A 121.0 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        68.14
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 972565'
