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


#######################################################################
#
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#                                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 
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#  data retrieval see:
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data_MR0212(AL1)
_database_code_depnum_ccdc_archive 'CCDC 901532'
#TrackingRef 'MR0212.CIF'


# ========================================================================= #

_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_audit_creation_date             '13 September 2011'

# ========================================================================= #

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H35 N5 O2'
_chemical_formula_sum            'C34 H35 N5 O2'
_chemical_formula_weight         545.67

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.457(4)
_cell_length_b                   26.104(14)
_cell_length_c                   12.077(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.449(15)
_cell_angle_gamma                90.00
_cell_volume                     2900(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3289
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      20.61

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9851
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_process_details   
;
SADABS (Sheldrick, 1997)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23629
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4984
_reflns_number_gt                2897
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'APEX2 '
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_computing_structure_refinement  'SHELXTL '
_computing_molecular_graphics    'SHELXTL '
_computing_publication_material  'SHELXTL '

_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^)+(0.0740P)^2^+1.9300P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4984
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
N3 N 0.0440(3) 0.65950(9) 0.2239(2) 0.0448(6) Uani 1 1 d . . .
C8 C -0.0374(3) 0.56900(11) 0.1889(2) 0.0422(7) Uani 1 1 d . . .
C20 C 0.0540(3) 0.61163(11) 0.1590(2) 0.0412(7) Uani 1 1 d . . .
O2 O 0.1941(3) 0.71745(9) 0.3401(2) 0.0720(8) Uani 1 1 d . . .
N4 N -0.0772(3) 0.68826(10) 0.2217(2) 0.0492(7) Uani 1 1 d . . .
O1 O -0.1260(3) 0.54325(9) -0.00652(18) 0.0800(9) Uani 1 1 d . . .
C11 C 0.0148(3) 0.62087(11) 0.0317(2) 0.0404(7) Uani 1 1 d . . .
C5 C -0.2033(3) 0.48667(13) 0.2447(3) 0.0533(8) Uani 1 1 d . . .
C21 C 0.2162(3) 0.60167(11) 0.2000(2) 0.0429(7) Uani 1 1 d . . .
C27 C 0.1762(3) 0.67790(13) 0.2858(3) 0.0489(8) Uani 1 1 d . . .
C7 C -0.1184(3) 0.53720(12) 0.1077(2) 0.0483(8) Uani 1 1 d . . .
C12 C -0.0669(4) 0.58656(12) -0.0426(3) 0.0520(8) Uani 1 1 d . . .
C26 C 0.2838(3) 0.64082(11) 0.2690(2) 0.0448(8) Uani 1 1 d . . .
C28 C -0.1979(3) 0.67653(13) 0.1553(3) 0.0516(8) Uani 1 1 d . . .
H28 H -0.2051 0.6479 0.1084 0.062 Uiso 1 1 calc R . .
C13 C -0.0966(4) 0.59274(14) -0.1591(3) 0.0662(10) Uani 1 1 d . . .
H13 H -0.1500 0.5678 -0.2059 0.079 Uiso 1 1 calc R . .
C9 C -0.0424(4) 0.55832(14) 0.3001(3) 0.0611(10) Uani 1 1 d . . .
H9 H 0.0107 0.5789 0.3580 0.073 Uiso 1 1 calc R . .
C22 C 0.2953(4) 0.56138(12) 0.1730(3) 0.0522(8) Uani 1 1 d . . .
H22 H 0.2500 0.5343 0.1284 0.063 Uiso 1 1 calc R . .
C18 C 0.0623(3) 0.66313(12) -0.0176(3) 0.0540(9) Uani 1 1 d . . .
H18 H 0.1184 0.6873 0.0296 0.065 Uiso 1 1 calc R . .
N2 N -0.0742(4) 0.64115(13) -0.3239(3) 0.0894(12) Uani 1 1 d . . .
C6 C -0.1995(4) 0.49732(12) 0.1333(3) 0.0557(9) Uani 1 1 d . . .
H6 H -0.2528 0.4771 0.0749 0.067 Uiso 1 1 calc R . .
C25 C 0.4327(3) 0.64183(14) 0.3103(3) 0.0576(9) Uani 1 1 d . . .
H25 H 0.4776 0.6684 0.3567 0.069 Uiso 1 1 calc R . .
C10 C -0.1220(4) 0.51886(15) 0.3286(3) 0.0661(10) Uani 1 1 d . . .
H10 H -0.1223 0.5133 0.4047 0.079 Uiso 1 1 calc R . .
N1 N -0.2831(4) 0.44669(13) 0.2708(3) 0.0768(10) Uani 1 1 d . . .
C14 C -0.0486(4) 0.63526(13) -0.2074(3) 0.0573(9) Uani 1 1 d . . .
C29 C -0.3252(4) 0.70852(13) 0.1535(3) 0.0577(9) Uani 1 1 d . . .
C15 C 0.0309(4) 0.67122(13) -0.1325(3) 0.0582(9) Uani 1 1 d . . .
H15 H 0.0627 0.7010 -0.1611 0.070 Uiso 1 1 calc R . .
N5 N -0.4351(3) 0.70153(13) 0.0621(3) 0.0775(10) Uani 1 1 d . . .
C23 C 0.4439(4) 0.56235(14) 0.2139(3) 0.0635(10) Uani 1 1 d . . .
H23 H 0.4996 0.5355 0.1963 0.076 Uiso 1 1 calc R . .
C24 C 0.5122(4) 0.60243(15) 0.2806(3) 0.0653(10) Uani 1 1 d . . .
H24 H 0.6129 0.6026 0.3054 0.078 Uiso 1 1 calc R . .
C2 C -0.3478(5) 0.40774(17) 0.1833(4) 0.0924(14) Uani 1 1 d . . .
H2A H -0.2841 0.4033 0.1317 0.111 Uiso 1 1 calc R . .
H2B H -0.3531 0.3752 0.2209 0.111 Uiso 1 1 calc R . .
C30 C -0.3287(4) 0.74330(15) 0.2393(4) 0.0752(11) Uani 1 1 d . . .
H30 H -0.2494 0.7472 0.3008 0.090 Uiso 1 1 calc R . .
C34 C -0.0311(7) 0.68611(19) -0.3739(4) 0.126(2) Uani 1 1 d . . .
H34A H -0.0858 0.7139 -0.3507 0.151 Uiso 1 1 calc R . .
H34B H 0.0697 0.6918 -0.3355 0.151 Uiso 1 1 calc R . .
C31 C -0.4527(6) 0.77180(18) 0.2308(6) 0.1056(17) Uani 1 1 d . . .
H31 H -0.4602 0.7952 0.2872 0.127 Uiso 1 1 calc R . .
C33 C -0.5528(5) 0.7308(2) 0.0566(5) 0.0992(16) Uani 1 1 d . . .
H33 H -0.6302 0.7272 -0.0064 0.119 Uiso 1 1 calc R . .
C17 C -0.3046(8) 0.6106(4) -0.4120(5) 0.187(4) Uani 1 1 d . . .
H17A H -0.3268 0.6112 -0.3384 0.281 Uiso 1 1 calc R . .
H17B H -0.3602 0.5841 -0.4574 0.281 Uiso 1 1 calc R . .
H17C H -0.3288 0.6431 -0.4488 0.281 Uiso 1 1 calc R . .
C16 C -0.1561(7) 0.6009(2) -0.3996(4) 0.1168(19) Uani 1 1 d . . .
H16A H -0.1316 0.6019 -0.4733 0.140 Uiso 1 1 calc R . .
H16B H -0.1316 0.5673 -0.3665 0.140 Uiso 1 1 calc R . .
C4 C -0.2738(9) 0.4318(3) 0.3970(7) 0.153(3) Uani 1 1 d . . .
H4A H -0.3039 0.3964 0.4013 0.184 Uiso 1 1 calc R . .
H4B H -0.1744 0.4351 0.4409 0.184 Uiso 1 1 calc R . .
C32 C -0.5657(6) 0.7650(2) 0.1368(7) 0.120(2) Uani 1 1 d . . .
H32 H -0.6507 0.7840 0.1289 0.144 Uiso 1 1 calc R . .
C1 C -0.4939(6) 0.4213(2) 0.1168(5) 0.1261(19) Uani 1 1 d . . .
H1A H -0.5576 0.4262 0.1672 0.189 Uiso 1 1 calc R . .
H1B H -0.5306 0.3943 0.0641 0.189 Uiso 1 1 calc R . .
H1C H -0.4888 0.4525 0.0755 0.189 Uiso 1 1 calc R . .
C3 C -0.3588(9) 0.4621(4) 0.4382(10) 0.229(5) Uani 1 1 d . . .
H3A H -0.3209 0.4964 0.4430 0.343 Uiso 1 1 calc R . .
H3B H -0.3634 0.4506 0.5128 0.343 Uiso 1 1 calc R . .
H3C H -0.4546 0.4617 0.3892 0.343 Uiso 1 1 calc R . .
C19 C -0.0380(13) 0.6933(3) -0.4791(6) 0.255(6) Uani 1 1 d . . .
H19A H -0.0096 0.6626 -0.5118 0.382 Uiso 1 1 calc R . .
H19B H 0.0263 0.7207 -0.4878 0.382 Uiso 1 1 calc R . .
H19C H -0.1358 0.7021 -0.5171 0.382 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
N3 0.0359(14) 0.0420(15) 0.0525(15) -0.0102(12) 0.0023(12) 0.0028(12)
C8 0.0384(17) 0.0446(18) 0.0425(17) -0.0016(14) 0.0075(14) -0.0008(14)
C20 0.0394(17) 0.0381(17) 0.0441(17) -0.0073(14) 0.0054(13) 0.0001(13)
O2 0.0573(15) 0.0594(16) 0.0888(18) -0.0338(14) -0.0045(13) 0.0017(12)
N4 0.0435(16) 0.0488(16) 0.0540(16) -0.0015(13) 0.0086(13) 0.0046(13)
O1 0.126(2) 0.0695(17) 0.0388(13) -0.0026(12) 0.0084(13) -0.0568(16)
C11 0.0374(17) 0.0395(17) 0.0427(16) -0.0025(14) 0.0057(13) -0.0034(13)
C5 0.048(2) 0.057(2) 0.056(2) 0.0047(17) 0.0141(16) -0.0039(16)
C21 0.0423(18) 0.0447(18) 0.0404(16) -0.0002(14) 0.0069(13) -0.0024(15)
C27 0.0430(19) 0.049(2) 0.0502(18) -0.0096(16) 0.0013(15) -0.0024(16)
C7 0.058(2) 0.0490(19) 0.0358(17) 0.0009(14) 0.0068(15) -0.0098(16)
C12 0.062(2) 0.0465(19) 0.0441(18) 0.0013(15) 0.0053(16) -0.0178(16)
C26 0.0371(18) 0.0464(18) 0.0471(17) -0.0018(15) 0.0021(14) 0.0000(14)
C28 0.0403(19) 0.051(2) 0.061(2) -0.0043(16) 0.0072(16) 0.0000(16)
C13 0.081(3) 0.067(2) 0.0452(19) 0.0008(18) 0.0039(17) -0.031(2)
C9 0.065(2) 0.075(2) 0.0428(19) -0.0108(18) 0.0118(17) -0.0191(19)
C22 0.052(2) 0.050(2) 0.0530(19) -0.0053(16) 0.0096(16) 0.0068(16)
C18 0.056(2) 0.049(2) 0.056(2) -0.0066(17) 0.0120(16) -0.0143(16)
N2 0.130(3) 0.085(2) 0.0453(18) 0.0082(17) 0.0044(18) -0.044(2)
C6 0.067(2) 0.049(2) 0.0470(19) -0.0025(16) 0.0055(16) -0.0171(17)
C25 0.043(2) 0.061(2) 0.062(2) -0.0041(17) -0.0013(17) -0.0043(17)
C10 0.077(3) 0.082(3) 0.0436(19) -0.0013(19) 0.0212(18) -0.021(2)
N1 0.093(2) 0.080(2) 0.0608(19) 0.0081(17) 0.0256(18) -0.0360(19)
C14 0.064(2) 0.059(2) 0.0459(19) 0.0083(17) 0.0069(16) -0.0124(18)
C29 0.044(2) 0.054(2) 0.075(2) 0.0088(19) 0.0129(18) 0.0053(16)
C15 0.069(2) 0.051(2) 0.057(2) 0.0055(17) 0.0207(18) -0.0115(18)
N5 0.0443(19) 0.085(2) 0.097(3) 0.0132(19) 0.0031(18) 0.0078(17)
C23 0.057(2) 0.065(2) 0.068(2) -0.001(2) 0.0129(19) 0.0177(19)
C24 0.0396(19) 0.078(3) 0.075(2) 0.006(2) 0.0057(18) 0.0086(19)
C2 0.094(3) 0.088(3) 0.093(3) 0.026(3) 0.019(3) -0.034(3)
C30 0.062(2) 0.066(3) 0.102(3) -0.005(2) 0.027(2) 0.011(2)
C34 0.232(7) 0.089(4) 0.059(3) 0.011(3) 0.037(3) -0.051(4)
C31 0.084(4) 0.080(3) 0.163(5) -0.009(3) 0.050(4) 0.021(3)
C33 0.049(3) 0.104(4) 0.136(4) 0.025(3) 0.005(3) 0.016(3)
C17 0.137(6) 0.319(11) 0.096(4) 0.043(6) 0.009(4) -0.050(7)
C16 0.146(5) 0.152(5) 0.056(3) 0.019(3) 0.031(3) -0.025(4)
C4 0.156(6) 0.121(5) 0.209(8) -0.047(5) 0.097(6) -0.062(5)
C32 0.067(3) 0.093(4) 0.204(7) 0.019(4) 0.039(4) 0.031(3)
C1 0.102(4) 0.135(5) 0.146(5) -0.024(4) 0.039(4) -0.026(4)
C3 0.147(7) 0.214(10) 0.355(15) -0.004(10) 0.117(8) -0.056(7)
C19 0.507(18) 0.151(7) 0.132(6) 0.013(5) 0.129(9) -0.117(9)

_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
N3 N4 1.365(3) . ?
N3 C27 1.385(4) . ?
N3 C20 1.490(4) . ?
C8 C7 1.374(4) . ?
C8 C9 1.383(4) . ?
C8 C20 1.504(4) . ?
C20 C11 1.515(4) . ?
C20 C21 1.521(4) . ?
O2 C27 1.214(4) . ?
N4 C28 1.270(4) . ?
O1 C7 1.374(4) . ?
O1 C12 1.376(4) . ?
C11 C12 1.372(4) . ?
C11 C18 1.377(4) . ?
C5 N1 1.367(4) . ?
C5 C6 1.382(4) . ?
C5 C10 1.401(5) . ?
C21 C22 1.374(4) . ?
C21 C26 1.378(4) . ?
C27 C26 1.452(4) . ?
C7 C6 1.370(4) . ?
C12 C13 1.378(4) . ?
C26 C25 1.381(4) . ?
C28 C29 1.461(5) . ?
C28 H28 0.9300 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C9 C10 1.366(5) . ?
C9 H9 0.9300 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9300 . ?
C18 C15 1.366(4) . ?
C18 H18 0.9300 . ?
N2 C14 1.380(4) . ?
N2 C34 1.422(5) . ?
N2 C16 1.486(6) . ?
C6 H6 0.9300 . ?
C25 C24 1.370(5) . ?
C25 H25 0.9300 . ?
C10 H10 0.9300 . ?
N1 C2 1.492(5) . ?
N1 C4 1.555(8) . ?
C14 C15 1.396(5) . ?
C29 N5 1.341(5) . ?
C29 C30 1.384(5) . ?
C15 H15 0.9300 . ?
N5 C33 1.338(5) . ?
C23 C24 1.385(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C2 C1 1.471(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C30 C31 1.372(6) . ?
C30 H30 0.9300 . ?
C34 C19 1.271(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C31 C32 1.378(7) . ?
C31 H31 0.9300 . ?
C33 C32 1.344(7) . ?
C33 H33 0.9300 . ?
C17 C16 1.400(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C4 C3 1.307(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C32 H32 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 N3 C27 117.9(2) . . ?
N4 N3 C20 127.4(2) . . ?
C27 N3 C20 114.5(2) . . ?
C7 C8 C9 115.6(3) . . ?
C7 C8 C20 122.1(3) . . ?
C9 C8 C20 122.3(3) . . ?
N3 C20 C8 112.6(2) . . ?
N3 C20 C11 111.7(2) . . ?
C8 C20 C11 110.1(2) . . ?
N3 C20 C21 98.9(2) . . ?
C8 C20 C21 112.8(2) . . ?
C11 C20 C21 110.4(2) . . ?
C28 N4 N3 120.5(3) . . ?
C7 O1 C12 118.9(2) . . ?
C12 C11 C18 115.5(3) . . ?
C12 C11 C20 121.9(3) . . ?
C18 C11 C20 122.6(3) . . ?
N1 C5 C6 121.3(3) . . ?
N1 C5 C10 122.0(3) . . ?
C6 C5 C10 116.7(3) . . ?
C22 C21 C26 120.7(3) . . ?
C22 C21 C20 128.1(3) . . ?
C26 C21 C20 111.2(3) . . ?
O2 C27 N3 125.6(3) . . ?
O2 C27 C26 128.9(3) . . ?
N3 C27 C26 105.5(3) . . ?
C6 C7 O1 114.4(3) . . ?
C6 C7 C8 123.1(3) . . ?
O1 C7 C8 122.5(3) . . ?
C11 C12 O1 122.5(3) . . ?
C11 C12 C13 122.8(3) . . ?
O1 C12 C13 114.7(3) . . ?
C21 C26 C25 121.5(3) . . ?
C21 C26 C27 109.7(3) . . ?
C25 C26 C27 128.8(3) . . ?
N4 C28 C29 119.2(3) . . ?
N4 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C10 C9 C8 122.8(3) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C21 C22 C23 117.9(3) . . ?
C21 C22 H22 121.1 . . ?
C23 C22 H22 121.1 . . ?
C15 C18 C11 123.1(3) . . ?
C15 C18 H18 118.4 . . ?
C11 C18 H18 118.4 . . ?
C14 N2 C34 121.7(3) . . ?
C14 N2 C16 119.5(3) . . ?
C34 N2 C16 118.8(3) . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C24 C25 C26 117.8(3) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C9 C10 C5 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
C5 N1 C2 121.0(3) . . ?
C5 N1 C4 120.6(4) . . ?
C2 N1 C4 116.3(3) . . ?
C13 C14 N2 121.6(3) . . ?
C13 C14 C15 116.6(3) . . ?
N2 C14 C15 121.8(3) . . ?
N5 C29 C30 123.8(3) . . ?
N5 C29 C28 114.4(3) . . ?
C30 C29 C28 121.8(3) . . ?
C18 C15 C14 120.8(3) . . ?
C18 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C33 N5 C29 116.1(4) . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C1 C2 N1 113.6(4) . . ?
C1 C2 H2A 108.8 . . ?
N1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
N1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C31 C30 C29 118.0(4) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C19 C34 N2 126.4(5) . . ?
C19 C34 H34A 105.7 . . ?
N2 C34 H34A 105.7 . . ?
C19 C34 H34B 105.7 . . ?
N2 C34 H34B 105.7 . . ?
H34A C34 H34B 106.2 . . ?
C30 C31 C32 118.5(5) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
N5 C33 C32 123.8(5) . . ?
N5 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 C16 N2 107.8(6) . . ?
C17 C16 H16A 110.2 . . ?
N2 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
N2 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C3 C4 N1 108.8(8) . . ?
C3 C4 H4A 109.9 . . ?
N1 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
N1 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C33 C32 C31 119.8(5) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
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 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C34 C19 H19A 109.5 . . ?
C34 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C34 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 N3 C20 C8 -61.7(4) . . . . ?
C27 N3 C20 C8 123.6(3) . . . . ?
N4 N3 C20 C11 62.7(4) . . . . ?
C27 N3 C20 C11 -112.0(3) . . . . ?
N4 N3 C20 C21 179.0(3) . . . . ?
C27 N3 C20 C21 4.2(3) . . . . ?
C7 C8 C20 N3 138.4(3) . . . . ?
C9 C8 C20 N3 -43.4(4) . . . . ?
C7 C8 C20 C11 13.0(4) . . . . ?
C9 C8 C20 C11 -168.7(3) . . . . ?
C7 C8 C20 C21 -110.7(3) . . . . ?
C9 C8 C20 C21 67.5(4) . . . . ?
C27 N3 N4 C28 171.2(3) . . . . ?
C20 N3 N4 C28 -3.3(4) . . . . ?
N3 C20 C11 C12 -139.7(3) . . . . ?
C8 C20 C11 C12 -13.8(4) . . . . ?
C21 C20 C11 C12 111.3(3) . . . . ?
N3 C20 C11 C18 42.5(4) . . . . ?
C8 C20 C11 C18 168.4(3) . . . . ?
C21 C20 C11 C18 -66.5(4) . . . . ?
N3 C20 C21 C22 178.2(3) . . . . ?
C8 C20 C21 C22 59.0(4) . . . . ?
C11 C20 C21 C22 -64.6(4) . . . . ?
N3 C20 C21 C26 -4.4(3) . . . . ?
C8 C20 C21 C26 -123.5(3) . . . . ?
C11 C20 C21 C26 112.9(3) . . . . ?
N4 N3 C27 O2 1.0(5) . . . . ?
C20 N3 C27 O2 176.3(3) . . . . ?
N4 N3 C27 C26 -177.9(2) . . . . ?
C20 N3 C27 C26 -2.7(3) . . . . ?
C12 O1 C7 C6 170.3(3) . . . . ?
C12 O1 C7 C8 -9.1(5) . . . . ?
C9 C8 C7 C6 -0.1(5) . . . . ?
C20 C8 C7 C6 178.3(3) . . . . ?
C9 C8 C7 O1 179.2(3) . . . . ?
C20 C8 C7 O1 -2.5(5) . . . . ?
C18 C11 C12 O1 -178.0(3) . . . . ?
C20 C11 C12 O1 4.1(5) . . . . ?
C18 C11 C12 C13 1.8(5) . . . . ?
C20 C11 C12 C13 -176.1(3) . . . . ?
C7 O1 C12 C11 8.2(5) . . . . ?
C7 O1 C12 C13 -171.6(3) . . . . ?
C22 C21 C26 C25 2.0(5) . . . . ?
C20 C21 C26 C25 -175.6(3) . . . . ?
C22 C21 C26 C27 -179.1(3) . . . . ?
C20 C21 C26 C27 3.2(3) . . . . ?
O2 C27 C26 C21 -179.3(3) . . . . ?
N3 C27 C26 C21 -0.4(3) . . . . ?
O2 C27 C26 C25 -0.5(6) . . . . ?
N3 C27 C26 C25 178.3(3) . . . . ?
N3 N4 C28 C29 -179.0(3) . . . . ?
C11 C12 C13 C14 -2.0(6) . . . . ?
O1 C12 C13 C14 177.8(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C20 C8 C9 C10 -178.3(3) . . . . ?
C26 C21 C22 C23 -2.1(5) . . . . ?
C20 C21 C22 C23 175.2(3) . . . . ?
C12 C11 C18 C15 0.3(5) . . . . ?
C20 C11 C18 C15 178.2(3) . . . . ?
O1 C7 C6 C5 -179.6(3) . . . . ?
C8 C7 C6 C5 -0.3(5) . . . . ?
N1 C5 C6 C7 -179.5(3) . . . . ?
C10 C5 C6 C7 0.7(5) . . . . ?
C21 C26 C25 C24 -0.1(5) . . . . ?
C27 C26 C25 C24 -178.7(3) . . . . ?
C8 C9 C10 C5 0.3(6) . . . . ?
N1 C5 C10 C9 179.5(4) . . . . ?
C6 C5 C10 C9 -0.7(5) . . . . ?
C6 C5 N1 C2 10.8(6) . . . . ?
C10 C5 N1 C2 -169.4(4) . . . . ?
C6 C5 N1 C4 173.7(4) . . . . ?
C10 C5 N1 C4 -6.5(6) . . . . ?
C12 C13 C14 N2 178.2(4) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C34 N2 C14 C13 176.8(5) . . . . ?
C16 N2 C14 C13 0.3(6) . . . . ?
C34 N2 C14 C15 -5.1(7) . . . . ?
C16 N2 C14 C15 178.4(4) . . . . ?
N4 C28 C29 N5 163.3(3) . . . . ?
N4 C28 C29 C30 -16.0(5) . . . . ?
C11 C18 C15 C14 -2.3(5) . . . . ?
C13 C14 C15 C18 2.1(5) . . . . ?
N2 C14 C15 C18 -176.1(4) . . . . ?
C30 C29 N5 C33 0.3(6) . . . . ?
C28 C29 N5 C33 -179.0(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C26 C25 C24 C23 -1.8(5) . . . . ?
C22 C23 C24 C25 1.7(6) . . . . ?
C5 N1 C2 C1 -88.7(5) . . . . ?
C4 N1 C2 C1 107.7(5) . . . . ?
N5 C29 C30 C31 0.8(6) . . . . ?
C28 C29 C30 C31 -180.0(4) . . . . ?
C14 N2 C34 C19 173.3(8) . . . . ?
C16 N2 C34 C19 -10.1(11) . . . . ?
C29 C30 C31 C32 -1.1(7) . . . . ?
C29 N5 C33 C32 -1.1(7) . . . . ?
C14 N2 C16 C17 84.0(6) . . . . ?
C34 N2 C16 C17 -92.7(6) . . . . ?
C5 N1 C4 C3 81.7(7) . . . . ?
C2 N1 C4 C3 -114.6(6) . . . . ?
N5 C33 C32 C31 0.8(9) . . . . ?
C30 C31 C32 C33 0.4(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.042

#============================================================================#
# Luis Cunha-Silva @ REQUIMTE & DQB FCUP * 14/09/2012 * END #
#============================================================================#