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

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#                                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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#  data retrieval see:
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data_22sepe

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H38 N4 O2'
_chemical_formula_sum            'C35 H38 N4 O2'
_chemical_formula_weight         546.69

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           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

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

_cell_length_a                   13.3990(16)
_cell_length_b                   15.3179(18)
_cell_length_c                   13.9012(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2853.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2899
_cell_measurement_theta_min      2.6928
_cell_measurement_theta_max      21.4197

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9881
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 10.4167
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17742
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_sigmaI/netI    0.1822
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         28.43
_reflns_number_total             7051
_reflns_number_gt                3823
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1159P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_number_reflns         7051
_refine_ls_number_parameters     370
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1880
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.2291
_refine_ls_wR_factor_gt          0.1827
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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 0.8659(2) 0.88710(19) 0.4156(2) 0.0230(7) Uani 1 1 d . . .
O2 O 0.9078(3) 0.60858(19) 0.7526(2) 0.0323(9) Uani 1 1 d . . .
N1 N 0.5947(3) 1.0272(2) 0.5705(3) 0.0239(9) Uani 1 1 d . . .
N2 N 1.1174(3) 0.7529(2) 0.2247(3) 0.0252(9) Uani 1 1 d . . .
N3 N 0.8878(3) 0.7005(2) 0.6227(3) 0.0219(9) Uani 1 1 d . . .
N4 N 0.6773(4) 0.5499(3) 0.4407(4) 0.0618(16) Uani 1 1 d . . .
C1 C 0.7723(4) 0.8633(3) 0.6598(4) 0.0258(11) Uani 1 1 d . . .
H1 H 0.7844 0.8312 0.7171 0.031 Uiso 1 1 calc R . .
C2 C 0.6935(4) 0.9212(3) 0.6584(3) 0.0242(11) Uani 1 1 d . . .
H2 H 0.6528 0.9285 0.7138 0.029 Uiso 1 1 calc R . .
C3 C 0.6735(3) 0.9695(3) 0.5738(3) 0.0199(10) Uani 1 1 d . . .
C4 C 0.7357(3) 0.9566(3) 0.4956(3) 0.0209(10) Uani 1 1 d . . .
H4 H 0.7250 0.9895 0.4386 0.025 Uiso 1 1 calc R . .
C5 C 0.9885(4) 0.8191(3) 0.3240(3) 0.0221(10) Uani 1 1 d . . .
H5 H 0.9640 0.8516 0.2708 0.026 Uiso 1 1 calc R . .
C6 C 1.0702(3) 0.7637(3) 0.3119(3) 0.0203(10) Uani 1 1 d . . .
C7 C 1.1038(4) 0.7187(3) 0.3944(3) 0.0234(11) Uani 1 1 d . . .
H7 H 1.1607 0.6820 0.3899 0.028 Uiso 1 1 calc R . .
C8 C 1.0562(3) 0.7270(3) 0.4796(3) 0.0231(10) Uani 1 1 d . . .
H8 H 1.0800 0.6946 0.5332 0.028 Uiso 1 1 calc R . .
C9 C 0.8346(4) 0.8498(3) 0.5823(3) 0.0209(10) Uani 1 1 d . . .
C10 C 0.8134(3) 0.8966(3) 0.4988(3) 0.0202(10) Uani 1 1 d . . .
C11 C 0.9732(3) 0.7814(3) 0.4924(3) 0.0194(9) Uani 1 1 d . . .
C12 C 0.9432(3) 0.8271(3) 0.4123(3) 0.0204(10) Uani 1 1 d . . .
C13 C 0.9216(3) 0.7875(3) 0.5888(3) 0.0210(10) Uani 1 1 d . . .
C14 C 0.9931(3) 0.8115(3) 0.6694(3) 0.0212(10) Uani 1 1 d . . .
C15 C 1.0494(4) 0.8864(3) 0.6812(3) 0.0283(12) Uani 1 1 d . . .
H15 H 1.0458 0.9325 0.6356 0.034 Uiso 1 1 calc R . .
C16 C 1.1108(4) 0.8928(3) 0.7607(4) 0.0311(12) Uani 1 1 d . . .
H16 H 1.1492 0.9442 0.7703 0.037 Uiso 1 1 calc R . .
C17 C 1.1172(4) 0.8253(3) 0.8263(4) 0.0359(13) Uani 1 1 d . . .
H17 H 1.1609 0.8305 0.8798 0.043 Uiso 1 1 calc R . .
C18 C 1.0606(4) 0.7501(3) 0.8152(4) 0.0301(12) Uani 1 1 d . . .
H18 H 1.0646 0.7037 0.8603 0.036 Uiso 1 1 calc R . .
C19 C 0.9986(3) 0.7451(3) 0.7365(3) 0.0216(10) Uani 1 1 d . . .
C20 C 0.9273(4) 0.6761(3) 0.7076(3) 0.0240(11) Uani 1 1 d . . .
C21 C 0.5397(4) 1.0491(3) 0.6568(4) 0.0312(12) Uani 1 1 d . . .
H21A H 0.5196 0.9941 0.6889 0.037 Uiso 1 1 calc R . .
H21B H 0.4778 1.0799 0.6377 0.037 Uiso 1 1 calc R . .
C22 C 0.5946(4) 1.1051(3) 0.7290(4) 0.0388(14) Uani 1 1 d . . .
H22A H 0.5512 1.1165 0.7843 0.058 Uiso 1 1 calc R . .
H22B H 0.6134 1.1605 0.6989 0.058 Uiso 1 1 calc R . .
H22C H 0.6548 1.0745 0.7506 0.058 Uiso 1 1 calc R . .
C23 C 0.5750(4) 1.0787(3) 0.4848(3) 0.0255(11) Uani 1 1 d . . .
H23A H 0.5033 1.0944 0.4832 0.031 Uiso 1 1 calc R . .
H23B H 0.5892 1.0426 0.4273 0.031 Uiso 1 1 calc R . .
C24 C 0.6370(4) 1.1616(3) 0.4800(4) 0.0289(11) Uani 1 1 d . . .
H24A H 0.6203 1.1939 0.4213 0.043 Uiso 1 1 calc R . .
H24B H 0.7080 1.1465 0.4794 0.043 Uiso 1 1 calc R . .
H24C H 0.6226 1.1980 0.5363 0.043 Uiso 1 1 calc R . .
C25 C 1.2171(4) 0.7152(3) 0.2190(4) 0.0325(12) Uani 1 1 d . . .
H25A H 1.2537 0.7297 0.2788 0.039 Uiso 1 1 calc R . .
H25B H 1.2532 0.7427 0.1648 0.039 Uiso 1 1 calc R . .
C26 C 1.2187(4) 0.6167(3) 0.2053(4) 0.0366(13) Uani 1 1 d . . .
H26A H 1.2880 0.5964 0.2021 0.055 Uiso 1 1 calc R . .
H26B H 1.1842 0.6016 0.1454 0.055 Uiso 1 1 calc R . .
H26C H 1.1849 0.5886 0.2596 0.055 Uiso 1 1 calc R . .
C27 C 1.0786(4) 0.7943(3) 0.1384(3) 0.0297(12) Uani 1 1 d . . .
H27A H 1.0048 0.7912 0.1398 0.036 Uiso 1 1 calc R . .
H27B H 1.1017 0.7609 0.0817 0.036 Uiso 1 1 calc R . .
C28 C 1.1096(5) 0.8885(3) 0.1267(4) 0.0396(14) Uani 1 1 d . . .
H28A H 1.0809 0.9120 0.0673 0.059 Uiso 1 1 calc R . .
H28B H 1.1826 0.8921 0.1236 0.059 Uiso 1 1 calc R . .
H28C H 1.0855 0.9225 0.1817 0.059 Uiso 1 1 calc R . .
C29 C 0.8109(4) 0.6497(3) 0.5748(3) 0.0268(11) Uani 1 1 d . . .
H29A H 0.7623 0.6902 0.5450 0.032 Uiso 1 1 calc R . .
H29B H 0.7748 0.6148 0.6236 0.032 Uiso 1 1 calc R . .
C30 C 0.8503(4) 0.5891(3) 0.4986(4) 0.0355(12) Uani 1 1 d . . .
H30A H 0.9088 0.5574 0.5244 0.043 Uiso 1 1 calc R . .
H30B H 0.8730 0.6241 0.4428 0.043 Uiso 1 1 calc R . .
C31 C 0.7736(3) 0.5239(3) 0.4650(3) 0.0260(11) Uani 1 1 d . . .
C32 C 0.8012(3) 0.4400(2) 0.4617(3) 0.0147(9) Uani 1 1 d . . .
H32 H 0.8669 0.4228 0.4789 0.018 Uiso 1 1 calc R . .
C33 C 0.7343(4) 0.3819(3) 0.4336(4) 0.0371(13) Uani 1 1 d . . .
H33 H 0.7548 0.3227 0.4296 0.045 Uiso 1 1 calc R . .
C34 C 0.6376(4) 0.4011(3) 0.4099(4) 0.0330(12) Uani 1 1 d . . .
H34 H 0.5920 0.3564 0.3921 0.040 Uiso 1 1 calc R . .
C35 C 0.6086(4) 0.4874(3) 0.4128(4) 0.0351(13) Uani 1 1 d . . .
H35 H 0.5425 0.5037 0.3959 0.042 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 C10 1.363(5) . ?
O1 C12 1.385(5) . ?
O2 C20 1.236(5) . ?
N1 C3 1.379(5) . ?
N1 C21 1.447(6) . ?
N1 C23 1.453(6) . ?
N2 C6 1.377(6) . ?
N2 C27 1.452(6) . ?
N2 C25 1.457(6) . ?
N3 C20 1.347(6) . ?
N3 C29 1.453(6) . ?
N3 C13 1.483(5) . ?
N4 C35 1.384(7) . ?
N4 C31 1.391(7) . ?
C1 C9 1.378(7) . ?
C1 C2 1.379(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.415(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(6) . ?
C4 C10 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C12 1.375(6) . ?
C5 C6 1.396(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.411(6) . ?
C7 C8 1.352(6) . ?
C7 H7 0.9500 . ?
C8 C11 1.401(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(6) . ?
C9 C13 1.509(6) . ?
C11 C12 1.374(6) . ?
C11 C13 1.511(6) . ?
C13 C14 1.520(6) . ?
C14 C19 1.382(6) . ?
C14 C15 1.383(6) . ?
C15 C16 1.382(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.480(7) . ?
C21 C22 1.512(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.519(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.521(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.511(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.504(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.508(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.338(6) . ?
C32 C33 1.322(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(7) . ?
C34 H34 0.9500 . ?
C35 H35 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
C10 O1 C12 119.0(3) . . ?
C3 N1 C21 120.8(4) . . ?
C3 N1 C23 120.9(4) . . ?
C21 N1 C23 117.5(4) . . ?
C6 N2 C27 120.7(4) . . ?
C6 N2 C25 121.0(4) . . ?
C27 N2 C25 117.1(4) . . ?
C20 N3 C29 122.1(4) . . ?
C20 N3 C13 114.1(4) . . ?
C29 N3 C13 123.5(4) . . ?
C35 N4 C31 119.1(5) . . ?
C9 C1 C2 123.3(4) . . ?
C9 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
N1 C3 C4 121.8(4) . . ?
N1 C3 C2 120.5(4) . . ?
C4 C3 C2 117.7(4) . . ?
C3 C4 C10 121.3(4) . . ?
C3 C4 H4 119.3 . . ?
C10 C4 H4 119.3 . . ?
C12 C5 C6 120.6(4) . . ?
C12 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N2 C6 C5 122.6(4) . . ?
N2 C6 C7 120.7(4) . . ?
C5 C6 C7 116.6(4) . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C11 122.8(4) . . ?
C7 C8 H8 118.6 . . ?
C11 C8 H8 118.6 . . ?
C1 C9 C10 116.8(4) . . ?
C1 C9 C13 121.0(4) . . ?
C10 C9 C13 122.2(4) . . ?
O1 C10 C4 115.5(4) . . ?
O1 C10 C9 123.2(4) . . ?
C4 C10 C9 121.3(4) . . ?
C12 C11 C8 115.6(4) . . ?
C12 C11 C13 123.6(4) . . ?
C8 C11 C13 120.8(4) . . ?
C11 C12 C5 123.2(4) . . ?
C11 C12 O1 122.0(4) . . ?
C5 C12 O1 114.8(4) . . ?
N3 C13 C9 110.6(4) . . ?
N3 C13 C11 111.5(3) . . ?
C9 C13 C11 109.8(4) . . ?
N3 C13 C14 100.1(3) . . ?
C9 C13 C14 112.2(4) . . ?
C11 C13 C14 112.4(4) . . ?
C19 C14 C15 120.1(4) . . ?
C19 C14 C13 110.7(4) . . ?
C15 C14 C13 129.2(4) . . ?
C16 C15 C14 118.6(4) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 121.0(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 117.7(5) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C18 C19 C14 121.9(4) . . ?
C18 C19 C20 130.2(4) . . ?
C14 C19 C20 108.0(4) . . ?
O2 C20 N3 126.4(4) . . ?
O2 C20 C19 126.6(4) . . ?
N3 C20 C19 107.0(4) . . ?
N1 C21 C22 115.7(4) . . ?
N1 C21 H21A 108.4 . . ?
C22 C21 H21A 108.4 . . ?
N1 C21 H21B 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 112.9(4) . . ?
N1 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N1 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 114.4(4) . . ?
N2 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N2 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 114.0(4) . . ?
N2 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N2 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
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 . . ?
N3 C29 C30 113.8(4) . . ?
N3 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N3 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 112.8(4) . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 N4 121.5(4) . . ?
C32 C31 C30 117.3(4) . . ?
N4 C31 C30 121.2(4) . . ?
C33 C32 C31 118.0(4) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
C32 C33 C34 124.6(5) . . ?
C32 C33 H33 117.7 . . ?
C34 C33 H33 117.7 . . ?
C33 C34 C35 117.7(5) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
C34 C35 N4 118.9(5) . . ?
C34 C35 H35 120.5 . . ?
N4 C35 H35 120.5 . . ?

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
C9 C1 C2 C3 0.4(7) . . . . ?
C21 N1 C3 C4 -171.0(4) . . . . ?
C23 N1 C3 C4 -1.3(6) . . . . ?
C21 N1 C3 C2 8.9(6) . . . . ?
C23 N1 C3 C2 178.6(4) . . . . ?
C1 C2 C3 N1 179.6(4) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
N1 C3 C4 C10 -178.3(4) . . . . ?
C2 C3 C4 C10 1.8(6) . . . . ?
C27 N2 C6 C5 -4.9(7) . . . . ?
C25 N2 C6 C5 162.6(4) . . . . ?
C27 N2 C6 C7 175.6(4) . . . . ?
C25 N2 C6 C7 -16.9(6) . . . . ?
C12 C5 C6 N2 179.3(4) . . . . ?
C12 C5 C6 C7 -1.2(6) . . . . ?
N2 C6 C7 C8 -178.1(4) . . . . ?
C5 C6 C7 C8 2.4(6) . . . . ?
C6 C7 C8 C11 -1.5(7) . . . . ?
C2 C1 C9 C10 -1.4(7) . . . . ?
C2 C1 C9 C13 178.3(4) . . . . ?
C12 O1 C10 C4 -178.6(4) . . . . ?
C12 O1 C10 C9 1.3(6) . . . . ?
C3 C4 C10 O1 176.9(4) . . . . ?
C3 C4 C10 C9 -3.0(6) . . . . ?
C1 C9 C10 O1 -177.2(4) . . . . ?
C13 C9 C10 O1 3.1(7) . . . . ?
C1 C9 C10 C4 2.7(6) . . . . ?
C13 C9 C10 C4 -177.1(4) . . . . ?
C7 C8 C11 C12 -0.6(6) . . . . ?
C7 C8 C11 C13 179.1(4) . . . . ?
C8 C11 C12 C5 1.8(6) . . . . ?
C13 C11 C12 C5 -177.8(4) . . . . ?
C8 C11 C12 O1 -176.2(4) . . . . ?
C13 C11 C12 O1 4.2(6) . . . . ?
C6 C5 C12 C11 -1.0(7) . . . . ?
C6 C5 C12 O1 177.2(4) . . . . ?
C10 O1 C12 C11 -4.9(6) . . . . ?
C10 O1 C12 C5 176.9(4) . . . . ?
C20 N3 C13 C9 -117.0(4) . . . . ?
C29 N3 C13 C9 56.5(5) . . . . ?
C20 N3 C13 C11 120.5(4) . . . . ?
C29 N3 C13 C11 -65.9(5) . . . . ?
C20 N3 C13 C14 1.5(5) . . . . ?
C29 N3 C13 C14 175.0(4) . . . . ?
C1 C9 C13 N3 53.3(5) . . . . ?
C10 C9 C13 N3 -126.9(4) . . . . ?
C1 C9 C13 C11 176.7(4) . . . . ?
C10 C9 C13 C11 -3.5(6) . . . . ?
C1 C9 C13 C14 -57.6(5) . . . . ?
C10 C9 C13 C14 122.2(4) . . . . ?
C12 C11 C13 N3 123.0(4) . . . . ?
C8 C11 C13 N3 -56.6(5) . . . . ?
C12 C11 C13 C9 0.1(6) . . . . ?
C8 C11 C13 C9 -179.6(4) . . . . ?
C12 C11 C13 C14 -125.5(4) . . . . ?
C8 C11 C13 C14 54.8(5) . . . . ?
N3 C13 C14 C19 1.2(5) . . . . ?
C9 C13 C14 C19 118.6(4) . . . . ?
C11 C13 C14 C19 -117.1(4) . . . . ?
N3 C13 C14 C15 -179.5(4) . . . . ?
C9 C13 C14 C15 -62.1(6) . . . . ?
C11 C13 C14 C15 62.1(6) . . . . ?
C19 C14 C15 C16 0.3(7) . . . . ?
C13 C14 C15 C16 -179.0(5) . . . . ?
C14 C15 C16 C17 1.0(8) . . . . ?
C15 C16 C17 C18 -1.2(8) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C17 C18 C19 C14 1.0(7) . . . . ?
C17 C18 C19 C20 -177.3(5) . . . . ?
C15 C14 C19 C18 -1.3(7) . . . . ?
C13 C14 C19 C18 178.1(4) . . . . ?
C15 C14 C19 C20 177.4(4) . . . . ?
C13 C14 C19 C20 -3.3(5) . . . . ?
C29 N3 C20 O2 3.2(7) . . . . ?
C13 N3 C20 O2 176.8(4) . . . . ?
C29 N3 C20 C19 -177.1(4) . . . . ?
C13 N3 C20 C19 -3.4(5) . . . . ?
C18 C19 C20 O2 2.4(8) . . . . ?
C14 C19 C20 O2 -176.1(5) . . . . ?
C18 C19 C20 N3 -177.4(5) . . . . ?
C14 C19 C20 N3 4.1(5) . . . . ?
C3 N1 C21 C22 71.0(5) . . . . ?
C23 N1 C21 C22 -99.0(5) . . . . ?
C3 N1 C23 C24 -84.1(5) . . . . ?
C21 N1 C23 C24 85.9(5) . . . . ?
C6 N2 C25 C26 91.7(5) . . . . ?
C27 N2 C25 C26 -100.4(5) . . . . ?
C6 N2 C27 C28 82.6(5) . . . . ?
C25 N2 C27 C28 -85.4(5) . . . . ?
C20 N3 C29 C30 -97.0(5) . . . . ?
C13 N3 C29 C30 90.0(5) . . . . ?
N3 C29 C30 C31 167.7(4) . . . . ?
C35 N4 C31 C32 0.3(8) . . . . ?
C35 N4 C31 C30 -178.2(5) . . . . ?
C29 C30 C31 C32 -130.9(5) . . . . ?
C29 C30 C31 N4 47.7(7) . . . . ?
N4 C31 C32 C33 0.6(7) . . . . ?
C30 C31 C32 C33 179.1(5) . . . . ?
C31 C32 C33 C34 -1.8(8) . . . . ?
C32 C33 C34 C35 2.0(9) . . . . ?
C33 C34 C35 N4 -1.0(8) . . . . ?
C31 N4 C35 C34 0.0(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.080
_database_code_depnum_ccdc_archive 'CCDC 963835'
