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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  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-18

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 N6 O2'
_chemical_melting_point          ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         448.48

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0000(10)
_cell_length_b                   15.6555(16)
_cell_length_c                   16.5447(16)
_cell_angle_alpha                115.226(10)
_cell_angle_beta                 101.302(8)
_cell_angle_gamma                98.774(9)
_cell_volume                     2214.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_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            19908
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_sigmaI/netI    0.2310
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         29.15
_reflns_number_total             11941
_reflns_number_gt                2473
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00099(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         11941
_refine_ls_number_parameters     614
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.3186
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_restrained_S_all      0.910
_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
C41 C 0.0325(6) 0.6630(4) 0.3425(4) 0.0641(18) Uani 1 1 d . . .
H41 H 0.0113 0.7227 0.3578 0.077 Uiso 1 1 calc R . .
N6 N 0.6073(4) 0.9489(3) 0.4090(3) 0.0411(12) Uani 1 1 d U . .
H6A H 0.5896 1.0051 0.4268 0.049 Uiso 1 1 calc R . .
N3 N 0.9229(4) 1.0293(3) 0.5928(3) 0.0411(12) Uani 1 1 d . . .
H3A H 0.9427 0.9737 0.5748 0.049 Uiso 1 1 calc R . .
O1 O 0.7706(4) 1.1133(2) 0.5592(2) 0.0558(11) Uani 1 1 d . . .
N2 N 1.0074(4) 1.1102(3) 0.6731(3) 0.0369(11) Uani 1 1 d . . .
O2 O 0.7606(3) 0.8643(2) 0.4411(2) 0.0524(11) Uani 1 1 d . . .
N9 N 0.8403(4) 0.4564(3) 0.4090(3) 0.0410(12) Uani 1 1 d . . .
H9A H 0.8180 0.5112 0.4271 0.049 Uiso 1 1 calc R . .
O3 O 1.0039(3) 0.3780(2) 0.4393(2) 0.0536(11) Uani 1 1 d . . .
C26 C 0.7238(5) 0.9388(4) 0.4578(4) 0.0408(14) Uani 1 1 d . . .
N5 N 0.5177(4) 0.8682(3) 0.3308(3) 0.0430(12) Uani 1 1 d . . .
N4 N 0.4418(4) 1.0537(3) 0.3799(3) 0.0495(13) Uani 1 1 d . . .
C18 C 0.3649(5) 0.9706(4) 0.3018(4) 0.0368(14) Uani 1 1 d . . .
N1 N 1.0799(4) 0.9271(3) 0.6371(3) 0.0494(13) Uani 1 1 d . . .
C13 C 0.8077(5) 1.0392(4) 0.5426(4) 0.0382(14) Uani 1 1 d . . .
C5 C 1.1625(5) 1.0123(4) 0.7098(4) 0.0373(14) Uani 1 1 d . . .
N7 N 0.6699(4) 0.5547(3) 0.3749(3) 0.0488(13) Uani 1 1 d . . .
N8 N 0.7543(4) 0.3744(3) 0.3300(3) 0.0410(11) Uani 1 1 d . . .
C6 C 1.1144(5) 1.1026(4) 0.7255(4) 0.0349(13) Uani 1 1 d . . .
C31 C 0.5969(5) 0.4729(4) 0.2968(4) 0.0379(14) Uani 1 1 d . . .
C20 C 0.3198(5) 0.7848(3) 0.2005(4) 0.0356(14) Uani 1 1 d . . .
C19 C 0.4077(5) 0.8789(4) 0.2844(4) 0.0377(14) Uani 1 1 d . . .
C39 C 0.9601(5) 0.4501(4) 0.4579(4) 0.0372(13) Uani 1 1 d . . .
C7 C 1.1945(5) 1.1959(4) 0.8090(4) 0.0349(13) Uani 1 1 d . . .
C33 C 0.5603(5) 0.2875(3) 0.1967(4) 0.0365(14) Uani 1 1 d . . .
C32 C 0.6443(5) 0.3837(4) 0.2816(4) 0.0364(13) Uani 1 1 d . . .
C15 C 0.2982(6) 1.1430(4) 0.3334(4) 0.0593(18) Uani 1 1 d . . .
H15 H 0.2787 1.2027 0.3453 0.071 Uiso 1 1 calc R . .
C14 C 0.4079(6) 1.1369(4) 0.3935(4) 0.0538(16) Uani 1 1 d . . .
H14 H 0.4618 1.1942 0.4468 0.065 Uiso 1 1 calc R . .
C34 C 0.4230(5) 0.2447(4) 0.1864(4) 0.0517(15) Uani 1 1 d . . .
H34 H 0.3800 0.2753 0.2320 0.062 Uiso 1 1 calc R . .
C17 C 0.2532(5) 0.9715(4) 0.2394(4) 0.0516(16) Uani 1 1 d . . .
H17 H 0.2009 0.9136 0.1862 0.062 Uiso 1 1 calc R . .
C27 C 0.6325(5) 0.6370(4) 0.3870(4) 0.0534(16) Uani 1 1 d . . .
H27 H 0.6832 0.6943 0.4414 0.064 Uiso 1 1 calc R . .
C35 C 0.3485(6) 0.1567(4) 0.1089(4) 0.0574(16) Uani 1 1 d . . .
H35 H 0.2562 0.1281 0.1031 0.069 Uiso 1 1 calc R . .
C29 C 0.4505(6) 0.5581(4) 0.2474(4) 0.0615(18) Uani 1 1 d . . .
H29 H 0.3747 0.5583 0.2047 0.074 Uiso 1 1 calc R . .
C28 C 0.5258(6) 0.6437(4) 0.3261(4) 0.0561(17) Uani 1 1 d . . .
H28 H 0.5054 0.7031 0.3374 0.067 Uiso 1 1 calc R . .
C16 C 0.2183(6) 1.0580(4) 0.2553(4) 0.070(2) Uani 1 1 d . . .
H16 H 0.1417 1.0588 0.2137 0.084 Uiso 1 1 calc R . .
C38 C 0.6216(5) 0.2409(4) 0.1278(4) 0.0524(15) Uani 1 1 d . . .
H38 H 0.7139 0.2692 0.1332 0.063 Uiso 1 1 calc R . .
C21 C 0.1844(6) 0.7441(4) 0.1943(4) 0.0577(17) Uani 1 1 d . . .
H21 H 0.1455 0.7751 0.2422 0.069 Uiso 1 1 calc R . .
C30 C 0.4861(5) 0.4712(4) 0.2307(4) 0.0504(16) Uani 1 1 d . . .
H30 H 0.4370 0.4133 0.1765 0.060 Uiso 1 1 calc R . .
C3 C 1.3290(6) 0.9311(4) 0.7489(4) 0.0619(18) Uani 1 1 d . . .
H3 H 1.4126 0.9325 0.7864 0.074 Uiso 1 1 calc R . .
C11 C 1.3217(5) 1.3642(4) 0.8764(4) 0.0552(16) Uani 1 1 d . . .
H11 H 1.3603 1.4172 0.8686 0.066 Uiso 1 1 calc R . .
C2 C 1.2434(6) 0.8450(4) 0.6756(5) 0.0646(19) Uani 1 1 d . . .
H2 H 1.2675 0.7864 0.6626 0.077 Uiso 1 1 calc R . .
C4 C 1.2880(5) 1.0164(4) 0.7659(4) 0.0499(16) Uani 1 1 d . . .
H4 H 1.3447 1.0761 0.8149 0.060 Uiso 1 1 calc R . .
C25 C 0.3743(5) 0.7377(4) 0.1289(4) 0.0566(16) Uani 1 1 d . . .
H25 H 0.4663 0.7647 0.1326 0.068 Uiso 1 1 calc R . .
C37 C 0.5466(5) 0.1528(4) 0.0510(4) 0.0618(17) Uani 1 1 d . . .
H37 H 0.5897 0.1213 0.0059 0.074 Uiso 1 1 calc R . .
C23 C 0.1594(6) 0.6104(4) 0.0450(4) 0.069(2) Uani 1 1 d . . .
H23 H 0.1046 0.5525 -0.0073 0.082 Uiso 1 1 calc R . .
C36 C 0.4095(5) 0.1111(4) 0.0404(4) 0.0538(17) Uani 1 1 d . . .
H36 H 0.3584 0.0526 -0.0126 0.065 Uiso 1 1 calc R . .
C12 C 1.2526(5) 1.2745(4) 0.7986(4) 0.0458(14) Uani 1 1 d . . .
H12 H 1.2455 1.2676 0.7391 0.055 Uiso 1 1 calc R . .
C1 C 1.1209(6) 0.8463(4) 0.6213(4) 0.0668(19) Uani 1 1 d . . .
H1 H 1.0641 0.7874 0.5710 0.080 Uiso 1 1 calc R . .
C10 C 1.3337(6) 1.3757(4) 0.9642(4) 0.0618(18) Uani 1 1 d . . .
H10 H 1.3795 1.4362 1.0161 0.074 Uiso 1 1 calc R . .
C24 C 0.2949(6) 0.6504(4) 0.0508(4) 0.0631(17) Uani 1 1 d . . .
H24 H 0.3335 0.6192 0.0028 0.076 Uiso 1 1 calc R . .
C22 C 0.1057(6) 0.6568(4) 0.1169(4) 0.072(2) Uani 1 1 d . . .
H22 H 0.0144 0.6291 0.1138 0.086 Uiso 1 1 calc R . .
C8 C 1.2084(5) 1.2074(4) 0.8974(4) 0.0548(16) Uani 1 1 d . . .
H8 H 1.1710 1.1543 0.9053 0.066 Uiso 1 1 calc R . .
C9 C 1.2776(6) 1.2973(4) 0.9753(4) 0.0710(18) Uani 1 1 d . . .
H9 H 1.2858 1.3044 1.0349 0.085 Uiso 1 1 calc R . .
O4 O 0.4871(4) 0.3742(2) 0.4397(2) 0.0524(11) Uani 1 1 d . . .
N12 N 0.3421(4) 0.4643(3) 0.4104(3) 0.0411(12) Uani 1 1 d . . .
H12A H 0.3272 0.5214 0.4290 0.049 Uiso 1 1 calc R . .
N11 N 0.2516(4) 0.3853(3) 0.3313(3) 0.0389(11) Uani 1 1 d . . .
C44 C 0.1043(5) 0.4906(4) 0.3017(4) 0.0376(14) Uani 1 1 d . . .
N10 N 0.1959(4) 0.5742(3) 0.3698(3) 0.0528(13) Uani 1 1 d . . .
C45 C 0.1455(5) 0.3985(4) 0.2822(4) 0.0347(13) Uani 1 1 d . . .
C52 C 0.4561(5) 0.4506(4) 0.4586(4) 0.0376(13) Uani 1 1 d . . .
C46 C 0.0586(5) 0.3047(4) 0.1980(4) 0.0386(14) Uani 1 1 d . . .
C50 C -0.0668(5) 0.1353(4) 0.1283(4) 0.0580(17) Uani 1 1 d . . .
H50 H -0.1014 0.0810 0.1353 0.070 Uiso 1 1 calc R . .
C51 C 0.0081(5) 0.2229(4) 0.2067(4) 0.0490(15) Uani 1 1 d . . .
H51 H 0.0245 0.2267 0.2656 0.059 Uiso 1 1 calc R . .
C43 C -0.0242(5) 0.4898(4) 0.2527(4) 0.0518(16) Uani 1 1 d . . .
H43 H -0.0864 0.4309 0.2058 0.062 Uiso 1 1 calc R . .
C47 C 0.0319(5) 0.2972(4) 0.1100(4) 0.0590(16) Uani 1 1 d . . .
H47 H 0.0640 0.3519 0.1028 0.071 Uiso 1 1 calc R . .
C42 C -0.0609(6) 0.5769(4) 0.2736(4) 0.0623(18) Uani 1 1 d . . .
H42 H -0.1480 0.5770 0.2411 0.075 Uiso 1 1 calc R . .
C49 C -0.0907(6) 0.1272(4) 0.0412(4) 0.0624(18) Uani 1 1 d . . .
H49 H -0.1388 0.0676 -0.0113 0.075 Uiso 1 1 calc R . .
C40 C 0.1577(6) 0.6576(4) 0.3877(4) 0.0669(19) Uani 1 1 d . . .
H40 H 0.2215 0.7159 0.4344 0.080 Uiso 1 1 calc R . .
C48 C -0.0425(6) 0.2089(4) 0.0321(4) 0.0709(18) Uani 1 1 d . . .
H48 H -0.0600 0.2047 -0.0270 0.085 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C41 0.075(4) 0.041(4) 0.073(5) 0.025(4) 0.016(4) 0.023(4)
N6 0.049(2) 0.030(2) 0.034(3) 0.011(2) 0.000(2) 0.009(2)
N3 0.045(3) 0.027(3) 0.037(3) 0.005(2) 0.004(2) 0.011(2)
O1 0.060(2) 0.026(2) 0.049(3) 0.0012(19) -0.014(2) 0.009(2)
N2 0.037(2) 0.029(3) 0.026(3) 0.003(2) -0.002(2) 0.000(2)
O2 0.054(2) 0.030(2) 0.051(3) 0.0073(19) -0.005(2) 0.0103(19)
N9 0.048(3) 0.022(2) 0.027(3) -0.001(2) -0.006(2) 0.002(2)
O3 0.053(2) 0.036(2) 0.053(3) 0.008(2) 0.000(2) 0.017(2)
C26 0.051(3) 0.031(3) 0.032(4) 0.013(3) 0.004(3) 0.003(3)
N5 0.043(3) 0.030(3) 0.033(3) 0.005(2) -0.005(2) 0.004(2)
N4 0.057(3) 0.025(3) 0.043(3) 0.005(2) 0.000(2) 0.003(2)
C18 0.038(3) 0.025(3) 0.037(4) 0.008(3) 0.008(3) 0.006(3)
N1 0.056(3) 0.026(3) 0.049(3) 0.010(2) -0.001(3) 0.008(2)
C13 0.035(3) 0.035(3) 0.033(4) 0.011(3) 0.001(3) 0.006(3)
C5 0.045(3) 0.029(3) 0.031(4) 0.010(3) 0.009(3) 0.007(3)
N7 0.056(3) 0.028(3) 0.045(3) 0.006(2) 0.002(2) 0.017(2)
N8 0.050(3) 0.026(3) 0.038(3) 0.009(2) 0.008(2) 0.008(2)
C6 0.034(3) 0.034(3) 0.032(3) 0.014(3) 0.007(3) 0.006(3)
C31 0.045(3) 0.028(3) 0.034(4) 0.013(3) 0.008(3) 0.005(3)
C20 0.035(3) 0.028(3) 0.031(4) 0.008(3) 0.000(3) 0.004(3)
C19 0.041(3) 0.025(3) 0.034(4) 0.007(3) 0.002(3) 0.004(3)
C39 0.043(3) 0.036(3) 0.025(3) 0.010(2) 0.006(3) 0.009(3)
C7 0.031(3) 0.030(3) 0.034(4) 0.013(3) -0.003(3) 0.002(2)
C33 0.038(3) 0.024(3) 0.041(4) 0.010(3) 0.006(3) 0.012(3)
C32 0.042(3) 0.029(3) 0.030(3) 0.010(3) 0.006(3) 0.004(3)
C15 0.072(4) 0.041(4) 0.071(5) 0.031(4) 0.016(4) 0.024(3)
C14 0.062(4) 0.036(4) 0.046(4) 0.010(3) 0.005(3) 0.009(3)
C34 0.054(4) 0.037(4) 0.050(4) 0.009(3) 0.018(3) 0.004(3)
C17 0.060(4) 0.031(3) 0.045(4) 0.013(3) -0.009(3) 0.008(3)
C27 0.058(4) 0.028(3) 0.048(4) 0.004(3) 0.003(3) 0.002(3)
C35 0.057(4) 0.034(3) 0.055(4) 0.005(3) 0.011(3) -0.004(3)
C29 0.073(4) 0.049(4) 0.057(5) 0.030(4) -0.004(4) 0.014(4)
C28 0.072(4) 0.034(4) 0.060(5) 0.021(3) 0.015(4) 0.017(3)
C16 0.079(4) 0.050(4) 0.067(5) 0.027(4) -0.009(4) 0.021(4)
C38 0.039(3) 0.038(3) 0.049(4) 0.001(3) 0.003(3) -0.001(3)
C21 0.061(4) 0.037(4) 0.047(4) -0.001(3) 0.016(3) 0.000(3)
C30 0.069(4) 0.037(4) 0.035(4) 0.016(3) 0.000(3) 0.011(3)
C3 0.055(4) 0.061(4) 0.074(5) 0.036(4) 0.012(4) 0.020(4)
C11 0.061(4) 0.034(4) 0.052(4) 0.013(3) 0.002(3) 0.003(3)
C2 0.087(5) 0.042(4) 0.075(5) 0.035(4) 0.020(4) 0.030(4)
C4 0.048(3) 0.038(4) 0.053(4) 0.019(3) 0.002(3) 0.008(3)
C25 0.044(3) 0.046(4) 0.056(4) 0.008(3) 0.009(3) 0.005(3)
C37 0.056(4) 0.056(4) 0.049(4) 0.001(3) 0.017(3) 0.021(3)
C23 0.059(4) 0.042(4) 0.064(5) 0.002(3) -0.002(4) -0.004(3)
C36 0.046(4) 0.033(3) 0.047(4) -0.002(3) -0.004(3) 0.002(3)
C12 0.055(3) 0.035(3) 0.028(3) 0.008(3) -0.004(3) 0.004(3)
C1 0.081(5) 0.036(4) 0.069(5) 0.018(3) 0.007(4) 0.018(3)
C10 0.065(4) 0.036(4) 0.052(5) 0.005(3) -0.007(4) 0.003(3)
C24 0.058(4) 0.045(4) 0.046(4) -0.009(3) 0.006(3) 0.009(3)
C22 0.065(4) 0.045(4) 0.071(5) 0.007(4) 0.013(4) -0.012(3)
C8 0.064(4) 0.049(4) 0.027(4) 0.012(3) -0.004(3) -0.011(3)
C9 0.079(4) 0.064(5) 0.035(4) 0.009(4) -0.004(3) -0.002(4)
O4 0.060(2) 0.032(2) 0.048(3) 0.0107(19) -0.002(2) 0.014(2)
N12 0.046(2) 0.022(2) 0.031(3) -0.001(2) -0.005(2) 0.001(2)
N11 0.043(3) 0.033(3) 0.034(3) 0.012(2) 0.008(2) 0.007(2)
C44 0.034(3) 0.037(3) 0.038(4) 0.019(3) 0.004(3) 0.003(3)
N10 0.051(3) 0.031(3) 0.056(3) 0.008(2) 0.000(3) 0.011(2)
C45 0.033(3) 0.030(3) 0.030(3) 0.009(3) 0.003(3) 0.000(3)
C52 0.035(3) 0.036(3) 0.029(3) 0.011(3) 0.001(2) 0.001(3)
C46 0.036(3) 0.040(3) 0.035(4) 0.016(3) 0.006(3) 0.010(3)
C50 0.049(3) 0.033(4) 0.061(5) 0.013(3) -0.009(3) -0.010(3)
C51 0.048(3) 0.045(4) 0.048(4) 0.024(3) 0.004(3) 0.004(3)
C43 0.045(3) 0.037(4) 0.065(4) 0.025(3) 0.000(3) 0.006(3)
C47 0.061(4) 0.047(4) 0.047(4) 0.018(3) -0.001(3) -0.011(3)
C42 0.052(4) 0.056(4) 0.084(5) 0.043(4) 0.006(4) 0.016(3)
C49 0.054(4) 0.045(4) 0.041(4) -0.006(3) -0.006(3) -0.006(3)
C40 0.065(4) 0.038(4) 0.079(5) 0.016(3) 0.008(4) 0.017(3)
C48 0.075(4) 0.066(5) 0.039(4) 0.011(4) 0.002(3) -0.009(4)

_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
C41 C40 1.361(7) . ?
C41 C42 1.370(7) . ?
C41 H41 0.9300 . ?
N6 C26 1.353(6) . ?
N6 N5 1.371(5) . ?
N6 H6A 0.8600 . ?
N3 C13 1.352(5) . ?
N3 N2 1.372(5) . ?
N3 H3A 0.8600 . ?
O1 C13 1.208(5) . ?
N2 C6 1.294(5) . ?
O2 C26 1.212(5) . ?
N9 C39 1.350(6) . ?
N9 N8 1.375(5) . ?
N9 H9A 0.8600 . ?
O3 C39 1.211(5) . ?
C26 C13 1.549(7) . ?
N5 C19 1.289(5) . ?
N4 C14 1.333(5) . ?
N4 C18 1.351(6) . ?
C18 C17 1.371(6) . ?
C18 C19 1.487(6) . ?
N1 C1 1.325(6) . ?
N1 C5 1.347(6) . ?
C5 C4 1.382(6) . ?
C5 C6 1.497(6) . ?
N7 C31 1.333(6) . ?
N7 C27 1.340(5) . ?
N8 C32 1.294(5) . ?
C6 C7 1.474(7) . ?
C31 C30 1.385(6) . ?
C31 C32 1.479(6) . ?
C20 C21 1.370(6) . ?
C20 C25 1.370(6) . ?
C20 C19 1.501(6) . ?
C39 C39 1.533(9) 2_766 ?
C7 C8 1.371(6) . ?
C7 C12 1.373(6) . ?
C33 C34 1.376(6) . ?
C33 C38 1.382(6) . ?
C33 C32 1.514(7) . ?
C15 C16 1.372(8) . ?
C15 C14 1.373(6) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C34 C35 1.380(6) . ?
C34 H34 0.9300 . ?
C17 C16 1.379(6) . ?
C17 H17 0.9300 . ?
C27 C28 1.367(6) . ?
C27 H27 0.9300 . ?
C35 C36 1.372(6) . ?
C35 H35 0.9300 . ?
C29 C28 1.371(7) . ?
C29 C30 1.385(6) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C16 H16 0.9300 . ?
C38 C37 1.376(6) . ?
C38 H38 0.9300 . ?
C21 C22 1.383(7) . ?
C21 H21 0.9300 . ?
C30 H30 0.9300 . ?
C3 C2 1.366(8) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9300 . ?
C11 C10 1.364(6) . ?
C11 C12 1.386(6) . ?
C11 H11 0.9300 . ?
C2 C1 1.379(7) . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C25 C24 1.390(6) . ?
C25 H25 0.9300 . ?
C37 C36 1.368(6) . ?
C37 H37 0.9300 . ?
C23 C22 1.366(7) . ?
C23 C24 1.369(7) . ?
C23 H23 0.9300 . ?
C36 H36 0.9300 . ?
C12 H12 0.9300 . ?
C1 H1 0.9300 . ?
C10 C9 1.369(6) . ?
C10 H10 0.9300 . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C8 C9 1.389(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
O4 C52 1.208(5) . ?
N12 C52 1.358(6) . ?
N12 N11 1.370(5) . ?
N12 H12A 0.8600 . ?
N11 C45 1.304(5) . ?
C44 N10 1.340(6) . ?
C44 C43 1.373(6) . ?
C44 C45 1.481(6) . ?
N10 C40 1.342(6) . ?
C45 C46 1.498(7) . ?
C52 C52 1.532(10) 2_666 ?
C46 C51 1.379(6) . ?
C46 C47 1.379(6) . ?
C50 C49 1.361(7) . ?
C50 C51 1.384(6) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C43 C42 1.383(6) . ?
C43 H43 0.9300 . ?
C47 C48 1.385(7) . ?
C47 H47 0.9300 . ?
C42 H42 0.9300 . ?
C49 C48 1.376(6) . ?
C49 H49 0.9300 . ?
C40 H40 0.9300 . ?
C48 H48 0.9300 . ?

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
C40 C41 C42 117.4(5) . . ?
C40 C41 H41 121.3 . . ?
C42 C41 H41 121.3 . . ?
C26 N6 N5 119.0(4) . . ?
C26 N6 H6A 120.5 . . ?
N5 N6 H6A 120.5 . . ?
C13 N3 N2 118.3(4) . . ?
C13 N3 H3A 120.8 . . ?
N2 N3 H3A 120.8 . . ?
C6 N2 N3 120.1(4) . . ?
C39 N9 N8 119.3(4) . . ?
C39 N9 H9A 120.4 . . ?
N8 N9 H9A 120.4 . . ?
O2 C26 N6 127.3(5) . . ?
O2 C26 C13 123.0(5) . . ?
N6 C26 C13 109.7(4) . . ?
C19 N5 N6 118.4(4) . . ?
C14 N4 C18 118.1(5) . . ?
N4 C18 C17 121.0(5) . . ?
N4 C18 C19 117.9(5) . . ?
C17 C18 C19 121.1(5) . . ?
C1 N1 C5 118.3(5) . . ?
O1 C13 N3 127.1(5) . . ?
O1 C13 C26 122.9(5) . . ?
N3 C13 C26 110.0(4) . . ?
N1 C5 C4 121.3(5) . . ?
N1 C5 C6 117.1(5) . . ?
C4 C5 C6 121.5(5) . . ?
C31 N7 C27 117.1(5) . . ?
C32 N8 N9 118.0(4) . . ?
N2 C6 C7 113.6(4) . . ?
N2 C6 C5 127.5(5) . . ?
C7 C6 C5 118.9(4) . . ?
N7 C31 C30 122.3(5) . . ?
N7 C31 C32 116.6(5) . . ?
C30 C31 C32 121.0(5) . . ?
C21 C20 C25 118.7(5) . . ?
C21 C20 C19 120.9(5) . . ?
C25 C20 C19 120.4(5) . . ?
N5 C19 C18 128.3(5) . . ?
N5 C19 C20 112.7(4) . . ?
C18 C19 C20 118.9(4) . . ?
O3 C39 N9 126.8(5) . . ?
O3 C39 C39 122.8(6) . 2_766 ?
N9 C39 C39 110.4(5) . 2_766 ?
C8 C7 C12 118.8(5) . . ?
C8 C7 C6 121.6(5) . . ?
C12 C7 C6 119.6(5) . . ?
C34 C33 C38 118.7(5) . . ?
C34 C33 C32 121.4(5) . . ?
C38 C33 C32 119.9(5) . . ?
N8 C32 C31 129.2(5) . . ?
N8 C32 C33 112.0(4) . . ?
C31 C32 C33 118.8(4) . . ?
C16 C15 C14 117.8(5) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
N4 C14 C15 123.9(5) . . ?
N4 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N7 C27 C28 125.3(5) . . ?
N7 C27 H27 117.3 . . ?
C28 C27 H27 117.3 . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C28 C29 C30 120.7(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C27 C28 C29 116.3(5) . . ?
C27 C28 H28 121.8 . . ?
C29 C28 H28 121.8 . . ?
C15 C16 C17 119.1(5) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C37 C38 C33 120.3(5) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C31 C30 C29 118.2(5) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C2 C3 C4 118.3(5) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C10 C11 C12 120.7(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C20 C25 C24 121.3(5) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C36 C37 C38 120.9(5) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C22 C23 C24 119.1(6) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C37 C36 C35 119.0(5) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C7 C12 C11 120.3(5) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N1 C1 C2 123.3(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C23 C24 C25 119.6(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C23 C22 C21 121.2(6) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C52 N12 N11 118.6(4) . . ?
C52 N12 H12A 120.7 . . ?
N11 N12 H12A 120.7 . . ?
C45 N11 N12 119.0(4) . . ?
N10 C44 C43 121.5(5) . . ?
N10 C44 C45 117.5(5) . . ?
C43 C44 C45 121.0(5) . . ?
C44 N10 C40 117.3(5) . . ?
N11 C45 C44 128.1(5) . . ?
N11 C45 C46 111.8(4) . . ?
C44 C45 C46 120.0(4) . . ?
O4 C52 N12 126.6(5) . . ?
O4 C52 C52 124.3(6) . 2_666 ?
N12 C52 C52 109.1(5) . 2_666 ?
C51 C46 C47 118.6(5) . . ?
C51 C46 C45 120.6(5) . . ?
C47 C46 C45 120.7(5) . . ?
C49 C50 C51 121.1(5) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C46 C51 C50 120.4(5) . . ?
C46 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C46 C47 C48 120.3(5) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C41 C42 C43 119.3(5) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C50 C49 C48 118.8(5) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
N10 C40 C41 124.8(6) . . ?
N10 C40 H40 117.6 . . ?
C41 C40 H40 117.6 . . ?
C49 C48 C47 120.7(6) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 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
C13 N3 N2 C6 176.5(5) . . . . ?
N5 N6 C26 O2 -0.6(8) . . . . ?
N5 N6 C26 C13 -179.9(4) . . . . ?
C26 N6 N5 C19 -179.4(5) . . . . ?
C14 N4 C18 C17 -1.5(8) . . . . ?
C14 N4 C18 C19 176.9(5) . . . . ?
N2 N3 C13 O1 1.8(8) . . . . ?
N2 N3 C13 C26 -177.4(4) . . . . ?
O2 C26 C13 O1 -179.8(5) . . . . ?
N6 C26 C13 O1 -0.5(8) . . . . ?
O2 C26 C13 N3 -0.5(8) . . . . ?
N6 C26 C13 N3 178.8(4) . . . . ?
C1 N1 C5 C4 1.1(8) . . . . ?
C1 N1 C5 C6 179.5(5) . . . . ?
C39 N9 N8 C32 -176.2(5) . . . . ?
N3 N2 C6 C7 179.9(4) . . . . ?
N3 N2 C6 C5 0.2(8) . . . . ?
N1 C5 C6 N2 -5.7(8) . . . . ?
C4 C5 C6 N2 172.7(5) . . . . ?
N1 C5 C6 C7 174.6(5) . . . . ?
C4 C5 C6 C7 -6.9(8) . . . . ?
C27 N7 C31 C30 -0.5(8) . . . . ?
C27 N7 C31 C32 176.6(5) . . . . ?
N6 N5 C19 C18 2.9(8) . . . . ?
N6 N5 C19 C20 179.7(4) . . . . ?
N4 C18 C19 N5 -6.3(8) . . . . ?
C17 C18 C19 N5 172.1(5) . . . . ?
N4 C18 C19 C20 177.1(5) . . . . ?
C17 C18 C19 C20 -4.5(8) . . . . ?
C21 C20 C19 N5 116.0(5) . . . . ?
C25 C20 C19 N5 -63.5(7) . . . . ?
C21 C20 C19 C18 -66.9(7) . . . . ?
C25 C20 C19 C18 113.7(5) . . . . ?
N8 N9 C39 O3 0.8(8) . . . . ?
N8 N9 C39 C39 179.4(5) . . . 2_766 ?
N2 C6 C7 C8 119.1(5) . . . . ?
C5 C6 C7 C8 -61.2(7) . . . . ?
N2 C6 C7 C12 -58.4(6) . . . . ?
C5 C6 C7 C12 121.3(5) . . . . ?
N9 N8 C32 C31 2.3(8) . . . . ?
N9 N8 C32 C33 179.9(4) . . . . ?
N7 C31 C32 N8 -5.9(8) . . . . ?
C30 C31 C32 N8 171.3(5) . . . . ?
N7 C31 C32 C33 176.7(5) . . . . ?
C30 C31 C32 C33 -6.1(8) . . . . ?
C34 C33 C32 N8 117.5(5) . . . . ?
C38 C33 C32 N8 -62.4(7) . . . . ?
C34 C33 C32 C31 -64.6(7) . . . . ?
C38 C33 C32 C31 115.4(5) . . . . ?
C18 N4 C14 C15 1.0(9) . . . . ?
C16 C15 C14 N4 0.6(9) . . . . ?
C38 C33 C34 C35 0.4(8) . . . . ?
C32 C33 C34 C35 -179.5(5) . . . . ?
N4 C18 C17 C16 0.5(8) . . . . ?
C19 C18 C17 C16 -177.8(5) . . . . ?
C31 N7 C27 C28 0.1(9) . . . . ?
C33 C34 C35 C36 -0.8(9) . . . . ?
N7 C27 C28 C29 1.3(9) . . . . ?
C30 C29 C28 C27 -2.2(9) . . . . ?
C14 C15 C16 C17 -1.6(9) . . . . ?
C18 C17 C16 C15 1.1(9) . . . . ?
C34 C33 C38 C37 -0.8(8) . . . . ?
C32 C33 C38 C37 179.1(5) . . . . ?
C25 C20 C21 C22 0.2(8) . . . . ?
C19 C20 C21 C22 -179.3(5) . . . . ?
N7 C31 C30 C29 -0.4(8) . . . . ?
C32 C31 C30 C29 -177.4(5) . . . . ?
C28 C29 C30 C31 1.8(9) . . . . ?
C4 C3 C2 C1 0.5(9) . . . . ?
N1 C5 C4 C3 -1.5(8) . . . . ?
C6 C5 C4 C3 -179.9(5) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C21 C20 C25 C24 0.3(8) . . . . ?
C19 C20 C25 C24 179.8(5) . . . . ?
C33 C38 C37 C36 1.7(9) . . . . ?
C38 C37 C36 C35 -2.1(9) . . . . ?
C34 C35 C36 C37 1.7(9) . . . . ?
C8 C7 C12 C11 -1.1(7) . . . . ?
C6 C7 C12 C11 176.5(4) . . . . ?
C10 C11 C12 C7 0.3(8) . . . . ?
C5 N1 C1 C2 0.2(9) . . . . ?
C3 C2 C1 N1 -1.0(10) . . . . ?
C12 C11 C10 C9 0.5(8) . . . . ?
C22 C23 C24 C25 -0.9(9) . . . . ?
C20 C25 C24 C23 0.1(9) . . . . ?
C24 C23 C22 C21 1.4(10) . . . . ?
C20 C21 C22 C23 -1.1(10) . . . . ?
C12 C7 C8 C9 1.1(8) . . . . ?
C6 C7 C8 C9 -176.4(5) . . . . ?
C11 C10 C9 C8 -0.4(9) . . . . ?
C7 C8 C9 C10 -0.4(9) . . . . ?
C52 N12 N11 C45 -176.9(5) . . . . ?
C43 C44 N10 C40 -0.7(8) . . . . ?
C45 C44 N10 C40 -179.5(5) . . . . ?
N12 N11 C45 C44 -1.9(8) . . . . ?
N12 N11 C45 C46 179.4(4) . . . . ?
N10 C44 C45 N11 10.7(8) . . . . ?
C43 C44 C45 N11 -168.1(5) . . . . ?
N10 C44 C45 C46 -170.7(5) . . . . ?
C43 C44 C45 C46 10.5(8) . . . . ?
N11 N12 C52 O4 -0.6(8) . . . . ?
N11 N12 C52 C52 177.9(5) . . . 2_666 ?
N11 C45 C46 C51 52.1(6) . . . . ?
C44 C45 C46 C51 -126.7(5) . . . . ?
N11 C45 C46 C47 -125.6(5) . . . . ?
C44 C45 C46 C47 55.6(7) . . . . ?
C47 C46 C51 C50 0.5(7) . . . . ?
C45 C46 C51 C50 -177.2(4) . . . . ?
C49 C50 C51 C46 0.9(8) . . . . ?
N10 C44 C43 C42 0.1(8) . . . . ?
C45 C44 C43 C42 178.9(5) . . . . ?
C51 C46 C47 C48 -0.9(8) . . . . ?
C45 C46 C47 C48 176.8(5) . . . . ?
C40 C41 C42 C43 -0.4(9) . . . . ?
C44 C43 C42 C41 0.5(9) . . . . ?
C51 C50 C49 C48 -1.9(9) . . . . ?
C44 N10 C40 C41 0.7(9) . . . . ?
C42 C41 C40 N10 -0.2(10) . . . . ?
C50 C49 C48 C47 1.5(9) . . . . ?
C46 C47 C48 C49 -0.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.842
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.042

_database_code_depnum_ccdc_archive 'CCDC 957204'
#######################################################################
#
#                 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_dp-8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H44 Cl0 Mn2 N12 O16'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            pink

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1250.91

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6403(9)
_cell_length_b                   12.6172(10)
_cell_length_c                   12.7323(9)
_cell_angle_alpha                60.362(2)
_cell_angle_beta                 73.137(2)
_cell_angle_gamma                63.765(2)
_cell_volume                     1451.75(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             642
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_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            14320
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         27.44
_reflns_number_total             6636
_reflns_number_gt                4034
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6636
_refine_ls_number_parameters     393
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2590
_refine_ls_wR_factor_gt          0.2243
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.010

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
C28 C 0.8406(8) 0.5867(13) 0.9221(7) 0.229(9) Uani 1 1 d D . .
H28A H 0.8569 0.6206 0.8354 0.343 Uiso 1 1 calc R . .
H28B H 0.8018 0.5228 0.9511 0.343 Uiso 1 1 calc R . .
H28C H 0.9202 0.5468 0.9576 0.343 Uiso 1 1 calc R . .
C27 C 0.7407(9) 0.7091(9) 0.9611(7) 0.142(4) Uani 1 1 d D . .
Mn1 Mn 0.65520(6) 0.92950(7) 1.06139(5) 0.0535(3) Uani 1 1 d . . .
O2 O 0.7872(3) 1.0371(3) 0.8751(2) 0.0535(8) Uani 1 1 d . . .
N5 N 0.9144(3) 1.1000(3) 0.6471(3) 0.0448(7) Uani 1 1 d D . .
N6 N 0.7826(3) 1.1436(3) 0.6695(3) 0.0466(8) Uani 1 1 d D . .
N2 N 0.6039(3) 0.7984(3) 1.2612(2) 0.0431(7) Uani 1 1 d . . .
N3 N 0.4787(3) 0.7992(3) 1.2982(2) 0.0428(7) Uani 1 1 d . . .
N1 N 0.8269(3) 0.8292(4) 1.1751(3) 0.0505(8) Uani 1 1 d . . .
O1 O 0.4572(3) 0.9316(3) 1.0952(2) 0.0723(11) Uani 1 1 d . . .
C4 C 0.9197(4) 0.6669(4) 1.3606(4) 0.0498(9) Uani 1 1 d . . .
H4 H 0.9097 0.6083 1.4409 0.060 Uiso 1 1 calc R . .
C7 C 0.6597(3) 0.6560(4) 1.4731(3) 0.0416(8) Uani 1 1 d . . .
C13 C 0.4140(4) 0.8735(4) 1.2022(3) 0.0432(8) Uani 1 1 d . . .
C14 C 0.7285(3) 1.0999(4) 0.7838(3) 0.0407(8) Uani 1 1 d D . .
N4 N 0.7833(4) 1.2503(4) 0.4199(4) 0.0642(10) Uani 1 1 d . . .
C21 C 1.1050(4) 1.1003(4) 0.5161(3) 0.0446(8) Uani 1 1 d . . .
C6 C 0.6855(3) 0.7354(4) 1.3407(3) 0.0407(8) Uani 1 1 d . . .
C20 C 0.9627(4) 1.1540(4) 0.5377(3) 0.0443(9) Uani 1 1 d . . .
C8 C 0.6733(4) 0.6872(4) 1.5589(3) 0.0524(10) Uani 1 1 d . . .
H8 H 0.6987 0.7571 1.5339 0.063 Uiso 1 1 calc R . .
C5 C 0.8145(4) 0.7442(4) 1.2922(3) 0.0440(8) Uani 1 1 d . . .
C3 C 1.0386(4) 0.6763(5) 1.3101(4) 0.0598(11) Uani 1 1 d . . .
H3 H 1.1091 0.6251 1.3557 0.072 Uiso 1 1 calc R . .
C19 C 0.8871(4) 1.2633(4) 0.4341(3) 0.0440(8) Uani 1 1 d . . .
C12 C 0.6262(4) 0.5497(4) 1.5128(3) 0.0462(9) Uani 1 1 d . . .
H12 H 0.6183 0.5273 1.4564 0.055 Uiso 1 1 calc R . .
O3 O 0.7613(4) 0.7805(4) 0.9934(3) 0.0825(11) Uani 1 1 d D . .
C18 C 0.9198(4) 1.3709(4) 0.3575(3) 0.0533(10) Uani 1 1 d . . .
H18 H 0.9920 1.3771 0.3681 0.064 Uiso 1 1 calc R . .
C22 C 1.1820(4) 1.0296(4) 0.6119(4) 0.0534(10) Uani 1 1 d . . .
H22 H 1.1454 1.0210 0.6897 0.064 Uiso 1 1 calc R . .
O5 O 0.5996(4) 1.0973(4) 1.1050(3) 0.0808(11) Uani 1 1 d . . .
C2 C 1.0511(4) 0.7629(5) 1.1912(4) 0.0669(13) Uani 1 1 d . . .
H2 H 1.1301 0.7713 1.1544 0.080 Uiso 1 1 calc R . .
C17 C 0.8441(5) 1.4709(5) 0.2637(4) 0.0663(13) Uani 1 1 d . . .
H17 H 0.8627 1.5464 0.2130 0.080 Uiso 1 1 calc R . .
C11 C 0.6039(4) 0.4751(4) 1.6357(4) 0.0565(11) Uani 1 1 d . . .
H11 H 0.5806 0.4038 1.6613 0.068 Uiso 1 1 calc R . .
C26 C 1.1594(4) 1.1176(4) 0.4000(3) 0.0502(9) Uani 1 1 d . . .
H26 H 1.1081 1.1673 0.3357 0.060 Uiso 1 1 calc R . .
C10 C 0.6166(4) 0.5071(5) 1.7198(3) 0.0622(12) Uani 1 1 d . . .
H10 H 0.6031 0.4566 1.8023 0.075 Uiso 1 1 calc R . .
C1 C 0.9431(4) 0.8374(5) 1.1271(4) 0.0623(12) Uani 1 1 d . . .
H1 H 0.9518 0.8961 1.0466 0.075 Uiso 1 1 calc R . .
O4 O 0.6282(5) 0.7079(5) 0.9551(6) 0.134(2) Uani 1 1 d D . .
C24 C 1.3679(4) 0.9876(5) 0.4735(5) 0.0679(13) Uani 1 1 d . . .
H24 H 1.4562 0.9485 0.4592 0.081 Uiso 1 1 calc R . .
C16 C 0.7419(5) 1.4564(5) 0.2473(4) 0.0690(13) Uani 1 1 d . . .
H16 H 0.6916 1.5210 0.1836 0.083 Uiso 1 1 calc R . .
C25 C 1.2922(5) 1.0599(5) 0.3796(4) 0.0639(12) Uani 1 1 d . . .
H25 H 1.3294 1.0709 0.3014 0.077 Uiso 1 1 calc R . .
C9 C 0.6490(5) 0.6136(5) 1.6813(4) 0.0672(13) Uani 1 1 d . . .
H9 H 0.6547 0.6367 1.7381 0.081 Uiso 1 1 calc R . .
O1W O 0.6173(7) 0.4873(6) 1.0012(6) 0.149(2) Uani 1 1 d D . .
C15 C 0.7141(5) 1.3455(5) 0.3257(4) 0.0684(13) Uani 1 1 d . . .
H15 H 0.6451 1.3359 0.3132 0.082 Uiso 1 1 calc R . .
C23 C 1.3138(4) 0.9719(5) 0.5904(5) 0.0645(12) Uani 1 1 d . . .
H23 H 1.3658 0.9230 0.6541 0.077 Uiso 1 1 calc R . .
H6A H 0.741(2) 1.161(5) 0.6136(18) 0.077 Uiso 1 1 d D . .
O2W O 0.9910(5) 0.1852(5) 0.1595(4) 0.1193(17) Uani 1 1 d . . .
O3W O 0.7554(6) 1.2270(5) 1.0798(5) 0.1229(18) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C28 0.058(5) 0.370(19) 0.084(5) -0.064(8) 0.004(4) 0.021(8)
C27 0.112(7) 0.168(9) 0.095(5) 0.016(5) -0.030(5) -0.077(6)
Mn1 0.0353(4) 0.0745(5) 0.0352(4) -0.0028(3) -0.0066(2) -0.0286(3)
O2 0.0370(14) 0.0707(18) 0.0393(13) -0.0048(12) -0.0086(11) -0.0266(14)
N5 0.0306(15) 0.0543(18) 0.0424(15) -0.0120(13) -0.0023(12) -0.0200(14)
N6 0.0308(15) 0.063(2) 0.0357(14) -0.0095(13) -0.0008(12) -0.0230(15)
N2 0.0338(16) 0.0513(18) 0.0356(14) -0.0086(13) -0.0032(12) -0.0195(14)
N3 0.0317(15) 0.0547(18) 0.0339(14) -0.0076(13) -0.0034(12) -0.0217(14)
N1 0.0387(17) 0.067(2) 0.0399(15) -0.0094(14) -0.0048(13) -0.0284(16)
O1 0.0430(16) 0.109(3) 0.0357(14) 0.0074(15) -0.0062(12) -0.0465(18)
C4 0.037(2) 0.057(2) 0.0477(19) -0.0124(17) -0.0110(16) -0.0168(17)
C7 0.0332(18) 0.050(2) 0.0329(15) -0.0092(14) -0.0054(14) -0.0161(16)
C13 0.0345(18) 0.054(2) 0.0321(16) -0.0056(14) -0.0014(14) -0.0238(16)
C14 0.0356(19) 0.0460(19) 0.0354(16) -0.0070(14) -0.0030(14) -0.0226(16)
N4 0.047(2) 0.069(2) 0.066(2) -0.0154(19) -0.0120(18) -0.0231(19)
C21 0.0312(18) 0.051(2) 0.0467(19) -0.0160(16) 0.0001(15) -0.0183(16)
C6 0.0361(18) 0.0463(19) 0.0370(16) -0.0117(14) -0.0051(14) -0.0186(16)
C20 0.0340(19) 0.053(2) 0.0411(17) -0.0135(16) 0.0007(15) -0.0216(17)
C8 0.055(2) 0.061(2) 0.0417(18) -0.0157(17) -0.0090(18) -0.026(2)
C5 0.0363(19) 0.051(2) 0.0427(18) -0.0123(15) -0.0054(15) -0.0212(17)
C3 0.038(2) 0.077(3) 0.061(2) -0.021(2) -0.0128(19) -0.022(2)
C19 0.0355(18) 0.054(2) 0.0354(16) -0.0151(15) 0.0021(14) -0.0184(17)
C12 0.040(2) 0.050(2) 0.0417(18) -0.0131(16) -0.0054(15) -0.0167(17)
O3 0.091(3) 0.093(3) 0.079(2) -0.035(2) -0.012(2) -0.045(2)
C18 0.048(2) 0.055(2) 0.049(2) -0.0168(17) 0.0052(17) -0.0238(19)
C22 0.040(2) 0.061(2) 0.053(2) -0.0148(18) -0.0031(17) -0.0253(19)
O5 0.063(2) 0.087(3) 0.083(2) -0.027(2) -0.0191(19) -0.021(2)
C2 0.038(2) 0.097(4) 0.065(3) -0.025(2) -0.003(2) -0.034(2)
C17 0.072(3) 0.059(3) 0.0396(19) -0.0097(18) 0.005(2) -0.021(2)
C11 0.046(2) 0.050(2) 0.052(2) -0.0051(18) -0.0029(18) -0.0206(19)
C26 0.038(2) 0.064(2) 0.0482(19) -0.0235(18) 0.0029(16) -0.0229(19)
C10 0.053(3) 0.072(3) 0.0327(18) -0.0047(18) -0.0060(17) -0.018(2)
C1 0.045(2) 0.082(3) 0.053(2) -0.012(2) -0.0033(19) -0.038(2)
O4 0.067(3) 0.127(4) 0.175(5) -0.031(4) -0.033(3) -0.031(3)
C24 0.036(2) 0.071(3) 0.098(4) -0.043(3) 0.005(2) -0.019(2)
C16 0.061(3) 0.075(3) 0.049(2) -0.022(2) -0.006(2) -0.011(3)
C25 0.050(3) 0.079(3) 0.076(3) -0.044(3) 0.018(2) -0.036(2)
C9 0.067(3) 0.092(4) 0.042(2) -0.026(2) -0.009(2) -0.028(3)
O1W 0.160(6) 0.137(5) 0.142(5) -0.065(4) -0.054(4) -0.016(4)
C15 0.051(3) 0.081(3) 0.065(3) -0.025(2) -0.016(2) -0.017(2)
C23 0.038(2) 0.065(3) 0.081(3) -0.022(2) -0.015(2) -0.015(2)
O2W 0.104(4) 0.091(3) 0.107(3) -0.029(3) 0.001(3) -0.011(3)
O3W 0.114(4) 0.105(4) 0.150(4) -0.044(3) -0.023(3) -0.046(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C28 C27 1.678(13) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 O3 1.286(10) . ?
C27 O4 1.341(9) . ?
Mn1 O3 2.178(4) . ?
Mn1 O1 2.188(3) 2_677 ?
Mn1 O1 2.209(3) . ?
Mn1 O5 2.225(4) . ?
Mn1 N1 2.307(3) . ?
Mn1 N2 2.323(3) . ?
Mn1 O2 2.525(3) . ?
O2 C14 1.231(4) . ?
N5 C20 1.291(4) . ?
N5 N6 1.375(4) . ?
N6 C14 1.342(4) . ?
N6 H6A 0.861(15) . ?
N2 C6 1.285(4) . ?
N2 N3 1.393(4) . ?
N3 C13 1.310(4) . ?
N1 C1 1.339(5) . ?
N1 C5 1.351(4) . ?
O1 C13 1.260(4) . ?
O1 Mn1 2.188(3) 2_677 ?
C4 C3 1.377(6) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
C7 C12 1.373(5) . ?
C7 C8 1.397(5) . ?
C7 C6 1.496(4) . ?
C13 C14 1.514(5) 2_677 ?
C14 C13 1.514(5) 2_677 ?
N4 C15 1.345(6) . ?
N4 C19 1.360(5) . ?
C21 C26 1.376(5) . ?
C21 C22 1.392(5) . ?
C21 C20 1.485(5) . ?
C6 C5 1.480(5) . ?
C20 C19 1.489(5) . ?
C8 C9 1.385(6) . ?
C8 H8 0.9300 . ?
C3 C2 1.373(6) . ?
C3 H3 0.9300 . ?
C19 C18 1.368(5) . ?
C12 C11 1.387(5) . ?
C12 H12 0.9300 . ?
C18 C17 1.389(6) . ?
C18 H18 0.9300 . ?
C22 C23 1.387(6) . ?
C22 H22 0.9300 . ?
C2 C1 1.385(6) . ?
C2 H2 0.9300 . ?
C17 C16 1.366(7) . ?
C17 H17 0.9300 . ?
C11 C10 1.380(7) . ?
C11 H11 0.9300 . ?
C26 C25 1.395(6) . ?
C26 H26 0.9300 . ?
C10 C9 1.370(7) . ?
C10 H10 0.9300 . ?
C1 H1 0.9300 . ?
C24 C25 1.364(7) . ?
C24 C23 1.387(7) . ?
C24 H24 0.9300 . ?
C16 C15 1.375(7) . ?
C16 H16 0.9300 . ?
C25 H25 0.9300 . ?
C9 H9 0.9300 . ?
C15 H15 0.9300 . ?
C23 H23 0.9300 . ?

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
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C27 O4 128.8(9) . . ?
O3 C27 C28 132.2(8) . . ?
O4 C27 C28 99.0(7) . . ?
O3 Mn1 O1 95.10(15) . 2_677 ?
O3 Mn1 O1 102.21(16) . . ?
O1 Mn1 O1 66.61(11) 2_677 . ?
O3 Mn1 O5 162.67(15) . . ?
O1 Mn1 O5 86.67(14) 2_677 . ?
O1 Mn1 O5 94.33(15) . . ?
O3 Mn1 N1 84.80(14) . . ?
O1 Mn1 N1 156.84(11) 2_677 . ?
O1 Mn1 N1 136.12(10) . . ?
O5 Mn1 N1 86.87(13) . . ?
O3 Mn1 N2 99.46(14) . . ?
O1 Mn1 N2 133.21(10) 2_677 . ?
O1 Mn1 N2 66.91(9) . . ?
O5 Mn1 N2 91.71(13) . . ?
N1 Mn1 N2 69.21(10) . . ?
O3 Mn1 O2 76.84(13) . . ?
O1 Mn1 O2 67.42(9) 2_677 . ?
O1 Mn1 O2 133.73(8) . . ?
O5 Mn1 O2 88.03(13) . . ?
N1 Mn1 O2 90.14(10) . . ?
N2 Mn1 O2 159.33(10) . . ?
C14 O2 Mn1 111.8(2) . . ?
C20 N5 N6 117.8(3) . . ?
C14 N6 N5 119.8(3) . . ?
C14 N6 H6A 116.6(18) . . ?
N5 N6 H6A 115.3(17) . . ?
C6 N2 N3 119.3(3) . . ?
C6 N2 Mn1 120.9(2) . . ?
N3 N2 Mn1 119.4(2) . . ?
C13 N3 N2 107.5(3) . . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Mn1 123.2(2) . . ?
C5 N1 Mn1 118.0(2) . . ?
C13 O1 Mn1 126.3(2) . 2_677 ?
C13 O1 Mn1 119.1(2) . . ?
Mn1 O1 Mn1 113.39(11) 2_677 . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C12 C7 C8 118.9(3) . . ?
C12 C7 C6 121.0(3) . . ?
C8 C7 C6 120.1(3) . . ?
O1 C13 N3 126.6(3) . . ?
O1 C13 C14 113.9(3) . 2_677 ?
N3 C13 C14 119.5(3) . 2_677 ?
O2 C14 N6 124.7(3) . . ?
O2 C14 C13 119.3(3) . 2_677 ?
N6 C14 C13 116.0(3) . 2_677 ?
C15 N4 C19 118.1(4) . . ?
C26 C21 C22 120.4(4) . . ?
C26 C21 C20 118.7(3) . . ?
C22 C21 C20 120.8(3) . . ?
N2 C6 C5 114.9(3) . . ?
N2 C6 C7 125.4(3) . . ?
C5 C6 C7 119.7(3) . . ?
N5 C20 C21 116.1(3) . . ?
N5 C20 C19 125.1(3) . . ?
C21 C20 C19 118.8(3) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N1 C5 C4 120.8(3) . . ?
N1 C5 C6 116.5(3) . . ?
C4 C5 C6 122.7(3) . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
N4 C19 C18 121.7(4) . . ?
N4 C19 C20 116.2(3) . . ?
C18 C19 C20 122.0(3) . . ?
C7 C12 C11 121.0(4) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C27 O3 Mn1 139.9(6) . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C21 C26 C25 119.4(4) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N1 C1 C2 123.5(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
N4 C15 C16 122.3(4) . . ?
N4 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?

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
O3 Mn1 O2 C14 91.4(3) . . . . ?
O1 Mn1 O2 C14 -9.9(3) 2_677 . . . ?
O1 Mn1 O2 C14 -3.0(4) . . . . ?
O5 Mn1 O2 C14 -97.1(3) . . . . ?
N1 Mn1 O2 C14 176.0(3) . . . . ?
N2 Mn1 O2 C14 173.3(3) . . . . ?
C20 N5 N6 C14 -173.2(4) . . . . ?
O3 Mn1 N2 C6 82.0(3) . . . . ?
O1 Mn1 N2 C6 -171.7(3) 2_677 . . . ?
O1 Mn1 N2 C6 -178.6(3) . . . . ?
O5 Mn1 N2 C6 -84.7(3) . . . . ?
N1 Mn1 N2 C6 1.3(3) . . . . ?
O2 Mn1 N2 C6 4.3(5) . . . . ?
O3 Mn1 N2 N3 -105.0(3) . . . . ?
O1 Mn1 N2 N3 1.3(4) 2_677 . . . ?
O1 Mn1 N2 N3 -5.6(3) . . . . ?
O5 Mn1 N2 N3 88.3(3) . . . . ?
N1 Mn1 N2 N3 174.3(3) . . . . ?
O2 Mn1 N2 N3 177.3(3) . . . . ?
C6 N2 N3 C13 177.5(4) . . . . ?
Mn1 N2 N3 C13 4.4(4) . . . . ?
O3 Mn1 N1 C1 71.8(4) . . . . ?
O1 Mn1 N1 C1 -19.0(6) 2_677 . . . ?
O1 Mn1 N1 C1 174.0(4) . . . . ?
O5 Mn1 N1 C1 -93.0(4) . . . . ?
N2 Mn1 N1 C1 174.0(4) . . . . ?
O2 Mn1 N1 C1 -4.9(4) . . . . ?
O3 Mn1 N1 C5 -98.9(3) . . . . ?
O1 Mn1 N1 C5 170.3(4) 2_677 . . . ?
O1 Mn1 N1 C5 3.3(4) . . . . ?
O5 Mn1 N1 C5 96.3(3) . . . . ?
N2 Mn1 N1 C5 3.3(3) . . . . ?
O2 Mn1 N1 C5 -175.7(3) . . . . ?
O3 Mn1 O1 C13 101.4(4) . . . . ?
O1 Mn1 O1 C13 -168.3(5) 2_677 . . . ?
O5 Mn1 O1 C13 -83.8(4) . . . . ?
N1 Mn1 O1 C13 6.1(5) . . . . ?
N2 Mn1 O1 C13 6.2(3) . . . . ?
O2 Mn1 O1 C13 -175.3(3) . . . . ?
O3 Mn1 O1 Mn1 -90.32(19) . . . 2_677 ?
O1 Mn1 O1 Mn1 0.000(1) 2_677 . . 2_677 ?
O5 Mn1 O1 Mn1 84.48(19) . . . 2_677 ?
N1 Mn1 O1 Mn1 174.46(16) . . . 2_677 ?
N2 Mn1 O1 Mn1 174.5(2) . . . 2_677 ?
O2 Mn1 O1 Mn1 -6.9(3) . . . 2_677 ?
Mn1 O1 C13 N3 -173.6(3) 2_677 . . . ?
Mn1 O1 C13 N3 -7.0(6) . . . . ?
Mn1 O1 C13 C14 4.0(6) 2_677 . . 2_677 ?
Mn1 O1 C13 C14 170.7(3) . . . 2_677 ?
N2 N3 C13 O1 1.5(6) . . . . ?
N2 N3 C13 C14 -176.1(3) . . . 2_677 ?
Mn1 O2 C14 N6 -165.1(3) . . . . ?
Mn1 O2 C14 C13 12.0(4) . . . 2_677 ?
N5 N6 C14 O2 11.4(6) . . . . ?
N5 N6 C14 C13 -165.7(4) . . . 2_677 ?
N3 N2 C6 C5 -178.2(3) . . . . ?
Mn1 N2 C6 C5 -5.2(5) . . . . ?
N3 N2 C6 C7 2.4(6) . . . . ?
Mn1 N2 C6 C7 175.4(3) . . . . ?
C12 C7 C6 N2 61.3(6) . . . . ?
C8 C7 C6 N2 -120.7(4) . . . . ?
C12 C7 C6 C5 -118.0(4) . . . . ?
C8 C7 C6 C5 60.0(5) . . . . ?
N6 N5 C20 C21 -177.5(4) . . . . ?
N6 N5 C20 C19 2.1(6) . . . . ?
C26 C21 C20 N5 157.0(4) . . . . ?
C22 C21 C20 N5 -20.7(6) . . . . ?
C26 C21 C20 C19 -22.6(6) . . . . ?
C22 C21 C20 C19 159.7(4) . . . . ?
C12 C7 C8 C9 -2.1(6) . . . . ?
C6 C7 C8 C9 179.8(4) . . . . ?
C1 N1 C5 C4 -0.4(7) . . . . ?
Mn1 N1 C5 C4 170.8(3) . . . . ?
C1 N1 C5 C6 -178.3(4) . . . . ?
Mn1 N1 C5 C6 -7.1(5) . . . . ?
C3 C4 C5 N1 0.5(7) . . . . ?
C3 C4 C5 C6 178.2(4) . . . . ?
N2 C6 C5 N1 8.0(5) . . . . ?
C7 C6 C5 N1 -172.6(4) . . . . ?
N2 C6 C5 C4 -169.8(4) . . . . ?
C7 C6 C5 C4 9.6(6) . . . . ?
C5 C4 C3 C2 -0.4(7) . . . . ?
C15 N4 C19 C18 1.7(7) . . . . ?
C15 N4 C19 C20 -178.5(4) . . . . ?
N5 C20 C19 N4 -46.9(6) . . . . ?
C21 C20 C19 N4 132.7(4) . . . . ?
N5 C20 C19 C18 133.0(4) . . . . ?
C21 C20 C19 C18 -47.5(6) . . . . ?
C8 C7 C12 C11 1.1(6) . . . . ?
C6 C7 C12 C11 179.1(4) . . . . ?
O4 C27 O3 Mn1 2.8(12) . . . . ?
C28 C27 O3 Mn1 -173.3(5) . . . . ?
O1 Mn1 O3 C27 -59.8(7) 2_677 . . . ?
O1 Mn1 O3 C27 7.3(7) . . . . ?
O5 Mn1 O3 C27 -155.0(6) . . . . ?
N1 Mn1 O3 C27 143.4(7) . . . . ?
N2 Mn1 O3 C27 75.5(7) . . . . ?
O2 Mn1 O3 C27 -125.2(7) . . . . ?
N4 C19 C18 C17 1.0(7) . . . . ?
C20 C19 C18 C17 -178.8(4) . . . . ?
C26 C21 C22 C23 -2.6(6) . . . . ?
C20 C21 C22 C23 175.0(4) . . . . ?
C4 C3 C2 C1 0.2(8) . . . . ?
C19 C18 C17 C16 -2.8(7) . . . . ?
C7 C12 C11 C10 -0.6(6) . . . . ?
C22 C21 C26 C25 2.1(6) . . . . ?
C20 C21 C26 C25 -175.5(4) . . . . ?
C12 C11 C10 C9 1.0(7) . . . . ?
C5 N1 C1 C2 0.3(8) . . . . ?
Mn1 N1 C1 C2 -170.4(4) . . . . ?
C3 C2 C1 N1 -0.2(8) . . . . ?
C18 C17 C16 C15 1.9(8) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C21 C26 C25 C24 -0.3(7) . . . . ?
C11 C10 C9 C8 -2.1(7) . . . . ?
C7 C8 C9 C10 2.6(7) . . . . ?
C19 N4 C15 C16 -2.6(7) . . . . ?
C17 C16 C15 N4 0.8(8) . . . . ?
C21 C22 C23 C24 1.4(7) . . . . ?
C25 C24 C23 C22 0.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.089

_database_code_depnum_ccdc_archive 'CCDC 885263'