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

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

data_141015e
_database_code_depnum_ccdc_archive 'CCDC 1057499'
_audit_update_record             
;
2015-04-02 deposited with the CCDC.
2015-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H31 N3'
_chemical_formula_weight         409.56

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   31.282(3)
_cell_length_b                   8.8017(7)
_cell_length_c                   19.4725(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.270(3)
_cell_angle_gamma                90.00
_cell_volume                     4582.7(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1867
_cell_measurement_theta_min      3.2270
_cell_measurement_theta_max      21.7270

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15177
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4054
_reflns_number_gt                2203
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0876P)²+0.4143P] 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     SHELXL
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4054
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.2090
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
N1 N 0.11588(10) 0.3468(2) 0.08028(16) 0.0545(7) Uani 1 1 d . . .
N2 N 0.07391(10) 0.4362(3) 0.14936(16) 0.0553(7) Uani 1 1 d . . .
N3 N 0.15229(11) 0.3627(3) 0.00317(16) 0.0590(8) Uani 1 1 d . . .
C1 C 0.12352(13) 0.4229(3) 0.02242(19) 0.0517(8) Uani 1 1 d . . .
C2 C 0.09385(11) 0.5683(3) 0.00056(18) 0.0438(7) Uani 1 1 d . . .
C3 C 0.07239(11) 0.5726(3) 0.04502(18) 0.0450(7) Uani 1 1 d . . .
C4 C 0.08784(12) 0.4393(3) 0.09736(19) 0.0482(8) Uani 1 1 d . . .
C5 C 0.04337(11) 0.6601(3) 0.06967(18) 0.0477(8) Uani 1 1 d . . .
C6 C 0.04665(12) 0.5755(3) 0.13392(19) 0.0498(8) Uani 1 1 d . . .
C7 C 0.02458(13) 0.6291(4) 0.1742(2) 0.0623(9) Uani 1 1 d . . .
H7 H 0.0272 0.5755 0.2174 0.075 Uiso 1 1 calc R . .
C8 C -0.00160(14) 0.7642(4) 0.1495(2) 0.0705(11) Uani 1 1 d . . .
H8 H -0.0168 0.8012 0.1764 0.085 Uiso 1 1 calc R . .
C9 C -0.00566(14) 0.8452(4) 0.0860(2) 0.0709(11) Uani 1 1 d . . .
H9 H -0.0237 0.9354 0.0702 0.085 Uiso 1 1 calc R . .
C10 C 0.01702(12) 0.7933(3) 0.0453(2) 0.0593(9) Uani 1 1 d . . .
H10 H 0.0144 0.8478 0.0023 0.071 Uiso 1 1 calc R . .
C11 C 0.14656(13) 0.2201(3) 0.1297(2) 0.0537(9) Uani 1 1 d . . .
H11 H 0.1613 0.1710 0.1016 0.064 Uiso 1 1 calc R . .
C12 C 0.11577(15) 0.1031(3) 0.1416(2) 0.0679(10) Uani 1 1 d . . .
H12A H 0.0911 0.0607 0.0900 0.081 Uiso 1 1 calc R . .
H12B H 0.0982 0.1516 0.1646 0.081 Uiso 1 1 calc R . .
C13 C 0.14846(17) -0.0241(4) 0.1969(2) 0.0815(12) Uani 1 1 d . . .
H13A H 0.1279 -0.0938 0.2060 0.098 Uiso 1 1 calc R . .
H13B H 0.1628 -0.0801 0.1708 0.098 Uiso 1 1 calc R . .
C14 C 0.18977(15) 0.0344(4) 0.2762(2) 0.0700(10) Uani 1 1 d . . .
H14A H 0.2111 -0.0494 0.3078 0.084 Uiso 1 1 calc R . .
H14B H 0.1756 0.0793 0.3055 0.084 Uiso 1 1 calc R . .
C15 C 0.22062(14) 0.1514(4) 0.2647(2) 0.0673(10) Uani 1 1 d . . .
H15A H 0.2385 0.1026 0.2424 0.081 Uiso 1 1 calc R . .
H15B H 0.2451 0.1935 0.3165 0.081 Uiso 1 1 calc R . .
C16 C 0.18905(13) 0.2782(3) 0.2098(2) 0.0634(10) Uani 1 1 d . . .
H16A H 0.2100 0.3454 0.2004 0.076 Uiso 1 1 calc R . .
H16B H 0.1752 0.3367 0.2360 0.076 Uiso 1 1 calc R . .
C17 C 0.16565(13) 0.4353(3) -0.05028(19) 0.0523(9) Uani 1 1 d . . .
H17 H 0.1423 0.5189 -0.0785 0.063 Uiso 1 1 calc R . .
C18 C 0.21746(16) 0.4988(4) -0.0013(2) 0.0792(11) Uani 1 1 d . . .
H18A H 0.2403 0.4184 0.0311 0.095 Uiso 1 1 calc R . .
H18B H 0.2181 0.5759 0.0348 0.095 Uiso 1 1 calc R . .
C19 C 0.23506(17) 0.5684(4) -0.0541(3) 0.0825(12) Uani 1 1 d . . .
H19A H 0.2146 0.6562 -0.0820 0.099 Uiso 1 1 calc R . .
H19B H 0.2694 0.6024 -0.0207 0.099 Uiso 1 1 calc R . .
C20 C 0.23173(17) 0.4558(4) -0.1140(3) 0.0816(13) Uani 1 1 d . . .
H20A H 0.2549 0.3732 -0.0862 0.098 Uiso 1 1 calc R . .
H20B H 0.2412 0.5042 -0.1489 0.098 Uiso 1 1 calc R . .
C21 C 0.1795(2) 0.3934(4) -0.1637(2) 0.0848(14) Uani 1 1 d . . .
H21A H 0.1787 0.3170 -0.2002 0.102 Uiso 1 1 calc R . .
H21B H 0.1569 0.4745 -0.1956 0.102 Uiso 1 1 calc R . .
C22 C 0.16195(16) 0.3232(3) -0.1112(2) 0.0664(10) Uani 1 1 d . . .
H22A H 0.1275 0.2900 -0.1447 0.080 Uiso 1 1 calc R . .
H22B H 0.1823 0.2348 -0.0838 0.080 Uiso 1 1 calc R . .
C23 C 0.09113(11) 0.6898(3) -0.05455(18) 0.0425(7) Uani 1 1 d . . .
C24 C 0.11390(15) 0.8260(3) -0.0235(2) 0.0678(10) Uani 1 1 d . . .
H24 H 0.1303 0.8414 0.0317 0.081 Uiso 1 1 calc R . .
C25 C 0.11319(17) 0.9403(4) -0.0717(3) 0.0781(12) Uani 1 1 d . . .
H25 H 0.1290 1.0320 -0.0490 0.094 Uiso 1 1 calc R . .
C26 C 0.08963(15) 0.9208(4) -0.1519(3) 0.0687(11) Uani 1 1 d . . .
H26 H 0.0891 0.9988 -0.1846 0.082 Uiso 1 1 calc R . .
C27 C 0.06667(15) 0.7867(5) -0.1849(2) 0.0849(12) Uani 1 1 d . . .
H27 H 0.0507 0.7721 -0.2401 0.102 Uiso 1 1 calc R . .
C28 C 0.06706(15) 0.6731(4) -0.1368(2) 0.0781(12) Uani 1 1 d . . .
H28 H 0.0507 0.5824 -0.1600 0.094 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
N1 C4 1.358(3) . ?
N1 C1 1.433(3) . ?
N1 C11 1.460(4) . ?
N2 C4 1.294(4) . ?
N2 C6 1.434(4) . ?
N3 C1 1.257(4) . ?
N3 C17 1.455(4) . ?
C1 C2 1.507(4) . ?
C2 C3 1.343(4) . ?
C2 C23 1.486(4) . ?
C3 C5 1.449(4) . ?
C3 C4 1.462(4) . ?
C5 C10 1.368(4) . ?
C5 C6 1.413(4) . ?
C6 C7 1.370(4) . ?
C7 C8 1.381(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.508(4) . ?
C11 C16 1.520(5) . ?
C11 H11 0.9800 . ?
C12 C13 1.521(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.500(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.505(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.506(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.500(4) . ?
C17 C18 1.498(5) . ?
C17 H17 0.9800 . ?
C18 C19 1.524(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.492(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.505(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.521(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.364(4) . ?
C23 C28 1.379(4) . ?
C24 C25 1.368(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.349(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.358(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(4) . ?
C27 H27 0.9300 . ?
C28 H28 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
C4 N1 C1 107.8(2) . . ?
C4 N1 C11 125.7(2) . . ?
C1 N1 C11 123.6(2) . . ?
C4 N2 C6 102.9(2) . . ?
C1 N3 C17 123.0(2) . . ?
N3 C1 N1 118.4(3) . . ?
N3 C1 C2 134.8(3) . . ?
N1 C1 C2 106.8(2) . . ?
C3 C2 C23 125.8(2) . . ?
C3 C2 C1 106.4(2) . . ?
C23 C2 C1 127.7(2) . . ?
C2 C3 C5 146.8(3) . . ?
C2 C3 C4 109.4(2) . . ?
C5 C3 C4 103.5(2) . . ?
N2 C4 N1 134.6(3) . . ?
N2 C4 C3 116.0(3) . . ?
N1 C4 C3 109.4(2) . . ?
C10 C5 C6 120.9(3) . . ?
C10 C5 C3 135.1(3) . . ?
C6 C5 C3 104.1(2) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 N2 126.6(3) . . ?
C5 C6 N2 113.5(2) . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C5 C10 C9 118.5(3) . . ?
C5 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C11 C12 111.7(3) . . ?
N1 C11 C16 110.2(2) . . ?
C12 C11 C16 111.0(3) . . ?
N1 C11 H11 107.9 . . ?
C12 C11 H11 107.9 . . ?
C16 C11 H11 107.9 . . ?
C11 C12 C13 111.3(3) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 112.3(3) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 111.0(3) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 112.2(3) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C11 112.4(3) . . ?
C15 C16 H16A 109.1 . . ?
C11 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C11 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N3 C17 C22 110.1(2) . . ?
N3 C17 C18 109.0(3) . . ?
C22 C17 C18 111.2(3) . . ?
N3 C17 H17 108.8 . . ?
C22 C17 H17 108.8 . . ?
C18 C17 H17 108.8 . . ?
C17 C18 C19 111.8(3) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 110.9(3) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 111.0(3) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 111.5(3) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C17 C22 C21 111.0(2) . . ?
C17 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C17 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 116.9(3) . . ?
C24 C23 C2 119.4(3) . . ?
C28 C23 C2 123.6(3) . . ?
C23 C24 C25 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?

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
C17 N3 C1 N1 -175.3(3) . . . . ?
C17 N3 C1 C2 2.2(6) . . . . ?
C4 N1 C1 N3 174.0(3) . . . . ?
C11 N1 C1 N3 12.4(5) . . . . ?
C4 N1 C1 C2 -4.2(3) . . . . ?
C11 N1 C1 C2 -165.8(3) . . . . ?
N3 C1 C2 C3 -176.4(4) . . . . ?
N1 C1 C2 C3 1.3(3) . . . . ?
N3 C1 C2 C23 -0.4(6) . . . . ?
N1 C1 C2 C23 177.3(3) . . . . ?
C23 C2 C3 C5 -2.9(7) . . . . ?
C1 C2 C3 C5 173.2(5) . . . . ?
C23 C2 C3 C4 -174.2(3) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
C6 N2 C4 N1 177.6(3) . . . . ?
C6 N2 C4 C3 0.0(4) . . . . ?
C1 N1 C4 N2 -172.2(4) . . . . ?
C11 N1 C4 N2 -11.1(6) . . . . ?
C1 N1 C4 C3 5.4(3) . . . . ?
C11 N1 C4 C3 166.5(3) . . . . ?
C2 C3 C4 N2 173.4(3) . . . . ?
C5 C3 C4 N2 -1.7(4) . . . . ?
C2 C3 C4 N1 -4.7(4) . . . . ?
C5 C3 C4 N1 -179.8(3) . . . . ?
C2 C3 C5 C10 10.6(8) . . . . ?
C4 C3 C5 C10 -177.9(4) . . . . ?
C2 C3 C5 C6 -169.0(5) . . . . ?
C4 C3 C5 C6 2.5(3) . . . . ?
C10 C5 C6 C7 -2.1(5) . . . . ?
C3 C5 C6 C7 177.6(3) . . . . ?
C10 C5 C6 N2 177.6(3) . . . . ?
C3 C5 C6 N2 -2.7(3) . . . . ?
C4 N2 C6 C7 -178.6(3) . . . . ?
C4 N2 C6 C5 1.7(4) . . . . ?
C5 C6 C7 C8 1.5(5) . . . . ?
N2 C6 C7 C8 -178.1(3) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C6 C5 C10 C9 1.2(5) . . . . ?
C3 C5 C10 C9 -178.3(3) . . . . ?
C8 C9 C10 C5 0.0(6) . . . . ?
C4 N1 C11 C12 58.9(4) . . . . ?
C1 N1 C11 C12 -142.8(3) . . . . ?
C4 N1 C11 C16 -64.9(4) . . . . ?
C1 N1 C11 C16 93.3(3) . . . . ?
N1 C11 C12 C13 -176.9(3) . . . . ?
C16 C11 C12 C13 -53.5(4) . . . . ?
C11 C12 C13 C14 55.3(4) . . . . ?
C12 C13 C14 C15 -54.9(4) . . . . ?
C13 C14 C15 C16 53.9(4) . . . . ?
C14 C15 C16 C11 -53.6(4) . . . . ?
N1 C11 C16 C15 177.5(3) . . . . ?
C12 C11 C16 C15 53.2(4) . . . . ?
C1 N3 C17 C22 -134.5(3) . . . . ?
C1 N3 C17 C18 103.2(4) . . . . ?
N3 C17 C18 C19 176.6(3) . . . . ?
C22 C17 C18 C19 55.0(4) . . . . ?
C17 C18 C19 C20 -55.5(4) . . . . ?
C18 C19 C20 C21 55.7(5) . . . . ?
C19 C20 C21 C22 -56.2(4) . . . . ?
N3 C17 C22 C21 -175.7(3) . . . . ?
C18 C17 C22 C21 -54.7(4) . . . . ?
C20 C21 C22 C17 55.5(4) . . . . ?
C3 C2 C23 C24 66.9(4) . . . . ?
C1 C2 C23 C24 -108.4(4) . . . . ?
C3 C2 C23 C28 -113.8(4) . . . . ?
C1 C2 C23 C28 70.9(5) . . . . ?
C28 C23 C24 C25 -0.4(5) . . . . ?
C2 C23 C24 C25 178.8(3) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C25 C26 C27 C28 0.7(6) . . . . ?
C26 C27 C28 C23 -1.2(6) . . . . ?
C24 C23 C28 C27 1.0(6) . . . . ?
C2 C23 C28 C27 -178.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.045
