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


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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data_buch06
_database_code_depnum_ccdc_archive 'CCDC 912351'
#TrackingRef 'bu06cam.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'compound 6-Dipp-Co2'
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H40 N2 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C31 H44 Cl4 N2 O2'
_chemical_formula_weight         618.48
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'
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'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
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                   16.2658(17)
_cell_length_b                   9.9841(11)
_cell_length_c                   21.212(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.293(5)
_cell_angle_gamma                90.00
_cell_volume                     3270.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2602
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      26.42
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_process_details   'Blessing, 1995'
_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  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEX II Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21570
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         26.42
_reflns_number_total             3320
_reflns_number_gt                2602
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX II Software Suite, 2008'
_computing_cell_refinement       'Bruker APEX II Software Suite, 2008'
_computing_data_reduction        'Bruker APEX II Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_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^)+(0.0622P)^2^+3.5516P] 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         3320
_refine_ls_number_parameters     186
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.308
_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 0.07320(12) 0.24953(18) 0.26718(8) 0.0275(4) Uani 1 1 d . . .
N1 N -0.00502(14) -0.0210(2) 0.30323(9) 0.0198(4) Uani 1 1 d . . .
C1 C 0.0000 0.0435(3) 0.2500 0.0181(7) Uani 1 2 d S . .
C2 C -0.00783(19) -0.1690(2) 0.30620(12) 0.0296(6) Uani 1 1 d D . .
H2A H 0.0036 -0.1951 0.3535 0.044 Uiso 0.50 1 d PD . .
H2B H -0.0700 -0.1925 0.2812 0.044 Uiso 0.50 1 d PD . .
H2C H -0.0488 -0.1959 0.3277 0.044 Uiso 0.50 1 d P . .
H2D H 0.0483 -0.2019 0.3324 0.044 Uiso 0.50 1 d P . .
C3 C 0.0318(3) -0.2292(5) 0.2621(2) 0.0240(11) Uani 0.50 1 d PD . .
H3A H 0.0000 -0.3177 0.2500 0.036 Uiso 1 2 d SD . .
H3B H 0.0961 -0.2070 0.2856 0.036 Uiso 0.50 1 d PD . .
C4 C 0.0000 0.1987(3) 0.2500 0.0204(7) Uani 1 2 d S . .
C5 C -0.00338(15) 0.0515(2) 0.36312(11) 0.0184(5) Uani 1 1 d . . .
C6 C -0.08222(15) 0.0913(2) 0.37128(11) 0.0194(5) Uani 1 1 d . . .
C7 C -0.07797(16) 0.1560(2) 0.43060(11) 0.0220(5) Uani 1 1 d . . .
H7 H -0.1299 0.1849 0.4378 0.026 Uiso 1 1 calc R . .
C8 C 0.00068(16) 0.1787(2) 0.47921(12) 0.0227(5) Uani 1 1 d . . .
H8 H 0.0021 0.2226 0.5193 0.027 Uiso 1 1 calc R . .
C9 C 0.07719(15) 0.1376(2) 0.46961(11) 0.0210(5) Uani 1 1 d . . .
H9 H 0.1306 0.1535 0.5034 0.025 Uiso 1 1 calc R . .
C10 C 0.07726(15) 0.0729(2) 0.41102(11) 0.0189(5) Uani 1 1 d . . .
C11 C -0.16962(16) 0.0627(3) 0.31968(12) 0.0245(6) Uani 1 1 d . . .
H11 H -0.1587 0.0341 0.2778 0.029 Uiso 1 1 calc R . .
C12 C -0.22761(17) 0.1870(3) 0.30388(14) 0.0343(7) Uani 1 1 d . . .
H12A H -0.2430 0.2131 0.3433 0.051 Uiso 1 1 calc R . .
H12B H -0.2804 0.1669 0.2674 0.051 Uiso 1 1 calc R . .
H12C H -0.1965 0.2607 0.2909 0.051 Uiso 1 1 calc R . .
C13 C -0.21547(18) -0.0528(3) 0.34256(13) 0.0322(6) Uani 1 1 d . . .
H13A H -0.1798 -0.1337 0.3485 0.048 Uiso 1 1 calc R . .
H13B H -0.2716 -0.0695 0.3090 0.048 Uiso 1 1 calc R . .
H13C H -0.2243 -0.0290 0.3848 0.048 Uiso 1 1 calc R . .
C14 C 0.16233(16) 0.0291(3) 0.40156(12) 0.0234(5) Uani 1 1 d . . .
H14 H 0.1493 -0.0027 0.3547 0.028 Uiso 1 1 calc R . .
C15 C 0.22591(19) 0.1460(3) 0.41164(16) 0.0383(7) Uani 1 1 d . . .
H15A H 0.1984 0.2201 0.3823 0.057 Uiso 1 1 calc R . .
H15B H 0.2776 0.1169 0.4011 0.057 Uiso 1 1 calc R . .
H15C H 0.2425 0.1758 0.4580 0.057 Uiso 1 1 calc R . .
C16 C 0.20295(18) -0.0878(3) 0.44752(13) 0.0320(6) Uani 1 1 d . . .
H16A H 0.2156 -0.0598 0.4939 0.048 Uiso 1 1 calc R . .
H16B H 0.2568 -0.1151 0.4397 0.048 Uiso 1 1 calc R . .
H16C H 0.1625 -0.1634 0.4385 0.048 Uiso 1 1 calc R . .
C1X C -0.01065(17) 0.4404(3) 0.13624(13) 0.0271(6) Uani 1 1 d . . .
H1X1 H -0.0236 0.4286 0.1785 0.032 Uiso 1 1 calc R . .
H1X2 H -0.0070 0.3504 0.1177 0.032 Uiso 1 1 calc R . .
Cl1X Cl 0.08921(5) 0.52261(8) 0.15187(5) 0.0485(3) Uani 1 1 d . . .
Cl2X Cl -0.09493(5) 0.53157(9) 0.08014(5) 0.0522(3) 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
O1 0.0367(10) 0.0199(9) 0.0293(9) -0.0039(7) 0.0152(8) -0.0072(8)
N1 0.0309(11) 0.0148(10) 0.0137(9) -0.0009(8) 0.0068(8) -0.0034(8)
C1 0.0210(16) 0.0165(17) 0.0167(15) 0.000 0.0056(13) 0.000
C2 0.0530(17) 0.0146(13) 0.0204(12) 0.0004(10) 0.0103(12) -0.0051(11)
C3 0.034(3) 0.018(2) 0.020(3) 0.0009(19) 0.008(2) -0.0031(18)
C4 0.036(2) 0.0151(16) 0.0142(15) 0.000 0.0143(14) 0.000
C5 0.0290(13) 0.0133(11) 0.0136(11) 0.0012(9) 0.0077(9) -0.0045(9)
C6 0.0240(12) 0.0166(12) 0.0177(11) 0.0039(9) 0.0065(9) -0.0036(10)
C7 0.0266(13) 0.0203(13) 0.0212(12) 0.0013(9) 0.0106(10) -0.0029(10)
C8 0.0330(13) 0.0195(13) 0.0172(11) -0.0011(9) 0.0100(10) -0.0029(10)
C9 0.0246(12) 0.0202(12) 0.0171(11) 0.0001(9) 0.0052(9) -0.0051(10)
C10 0.0262(12) 0.0149(11) 0.0168(11) 0.0021(9) 0.0086(9) -0.0027(9)
C11 0.0248(13) 0.0277(14) 0.0193(12) 0.0001(10) 0.0044(10) -0.0056(11)
C12 0.0275(14) 0.0355(16) 0.0336(15) 0.0027(12) 0.0005(11) -0.0020(12)
C13 0.0324(15) 0.0339(16) 0.0285(14) -0.0007(11) 0.0073(11) -0.0131(12)
C14 0.0246(13) 0.0262(14) 0.0204(12) -0.0029(10) 0.0089(10) -0.0016(10)
C15 0.0315(15) 0.0384(17) 0.0526(18) -0.0045(14) 0.0242(13) -0.0091(13)
C16 0.0310(14) 0.0332(16) 0.0321(14) 0.0036(12) 0.0104(11) 0.0058(12)
C1X 0.0310(14) 0.0184(13) 0.0325(14) 0.0012(10) 0.0110(11) -0.0006(10)
Cl1X 0.0285(4) 0.0270(4) 0.0854(6) -0.0027(4) 0.0114(4) -0.0017(3)
Cl2X 0.0347(4) 0.0426(5) 0.0666(6) 0.0152(4) -0.0022(4) 0.0006(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
O1 C4 1.239(2) . ?
N1 C1 1.325(2) . ?
N1 C5 1.455(3) . ?
N1 C2 1.480(3) . ?
C1 N1 1.324(2) 2 ?
C1 C4 1.549(5) . ?
C2 C3 1.425(6) . ?
C2 C3 1.503(5) 2 ?
C2 H2A 0.9958 . ?
C2 H2B 1.0113 . ?
C2 H2C 0.9576 . ?
C2 H2D 0.9661 . ?
C3 C3 1.002(10) 2 ?
C3 C2 1.503(5) 2 ?
C3 H2D 1.4548 . ?
C3 H3A 1.0156 . ?
C3 H3B 1.0309 . ?
C4 O1 1.239(2) 2 ?
C5 C10 1.401(3) . ?
C5 C6 1.404(3) . ?
C6 C7 1.396(3) . ?
C6 C11 1.524(3) . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(3) . ?
C9 H9 0.9500 . ?
C10 C14 1.523(3) . ?
C11 C12 1.531(4) . ?
C11 C13 1.532(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.529(4) . ?
C14 C16 1.532(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C1X Cl1X 1.756(3) . ?
C1X Cl2X 1.761(3) . ?
C1X H1X1 0.9900 . ?
C1X H1X2 0.9900 . ?
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
C1 N1 C5 120.9(2) . . ?
C1 N1 C2 122.2(2) . . ?
C5 N1 C2 116.84(18) . . ?
N1 C1 N1 121.8(3) 2 . ?
N1 C1 C4 119.10(15) 2 . ?
N1 C1 C4 119.10(15) . . ?
C3 C2 N1 111.5(3) . . ?
C3 C2 C3 39.9(4) . 2 ?
N1 C2 C3 111.1(2) . 2 ?
C3 C2 H2A 124.8 . . ?
N1 C2 H2A 107.8 . . ?
C3 C2 H2A 140.9 2 . ?
C3 C2 H2B 98.1 . . ?
N1 C2 H2B 104.4 . . ?
C3 C2 H2B 59.1 2 . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2C 136.1 . . ?
N1 C2 H2C 109.7 . . ?
C3 C2 H2C 109.8 2 . ?
H2A C2 H2C 52.0 . . ?
H2B C2 H2C 56.9 . . ?
C3 C2 H2D 72.1 . . ?
N1 C2 H2D 109.2 . . ?
C3 C2 H2D 109.3 2 . ?
H2A C2 H2D 59.1 . . ?
H2B C2 H2D 146.3 . . ?
H2C C2 H2D 107.7 . . ?
C3 C3 C2 74.3(5) 2 . ?
C3 C3 C2 65.8(5) 2 2 ?
C2 C3 C2 115.4(4) . 2 ?
C3 C3 H2D 110.8 2 . ?
C2 C3 H2D 39.2 . . ?
C2 C3 H2D 145.2 2 . ?
C3 C3 H3A 60.4 2 . ?
C2 C3 H3A 103.5 . . ?
C2 C3 H3A 98.4 2 . ?
H2D C3 H3A 109.8 . . ?
C3 C3 H3B 167.5 2 . ?
C2 C3 H3B 101.1 . . ?
C2 C3 H3B 107.2 2 . ?
H2D C3 H3B 68.4 . . ?
H3A C3 H3B 132.0 . . ?
O1 C4 O1 131.6(3) . 2 ?
O1 C4 C1 114.19(16) . . ?
O1 C4 C1 114.19(16) 2 . ?
C10 C5 C6 123.4(2) . . ?
C10 C5 N1 117.7(2) . . ?
C6 C5 N1 118.8(2) . . ?
C7 C6 C5 116.9(2) . . ?
C7 C6 C11 120.3(2) . . ?
C5 C6 C11 122.7(2) . . ?
C8 C7 C6 121.3(2) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 121.2(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C9 116.9(2) . . ?
C5 C10 C14 122.9(2) . . ?
C9 C10 C14 120.2(2) . . ?
C6 C11 C12 112.1(2) . . ?
C6 C11 C13 110.5(2) . . ?
C12 C11 C13 110.6(2) . . ?
C6 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15 111.4(2) . . ?
C10 C14 C16 111.3(2) . . ?
C15 C14 C16 110.8(2) . . ?
C10 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl1X C1X Cl2X 111.34(14) . . ?
Cl1X C1X H1X1 109.4 . . ?
Cl2X C1X H1X1 109.4 . . ?
Cl1X C1X H1X2 109.4 . . ?
Cl2X C1X H1X2 109.4 . . ?
H1X1 C1X H1X2 108.0 . . ?
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
C5 N1 C1 N1 175.0(2) . . . 2 ?
C2 N1 C1 N1 -1.75(17) . . . 2 ?
C5 N1 C1 C4 -5.0(2) . . . . ?
C2 N1 C1 C4 178.25(17) . . . . ?
C1 N1 C2 C3 25.4(4) . . . . ?
C5 N1 C2 C3 -151.4(3) . . . . ?
C1 N1 C2 C3 -17.6(4) . . . 2 ?
C5 N1 C2 C3 165.6(3) . . . 2 ?
N1 C2 C3 C3 -97.6(3) . . . 2 ?
N1 C2 C3 C2 -44.8(4) . . . 2 ?
C3 C2 C3 C2 52.8(4) 2 . . 2 ?
N1 C1 C4 O1 -85.70(14) 2 . . . ?
N1 C1 C4 O1 94.31(14) . . . . ?
N1 C1 C4 O1 94.31(13) 2 . . 2 ?
N1 C1 C4 O1 -85.69(14) . . . 2 ?
C1 N1 C5 C10 -90.8(2) . . . . ?
C2 N1 C5 C10 86.1(3) . . . . ?
C1 N1 C5 C6 91.8(2) . . . . ?
C2 N1 C5 C6 -91.4(3) . . . . ?
C10 C5 C6 C7 0.3(3) . . . . ?
N1 C5 C6 C7 177.6(2) . . . . ?
C10 C5 C6 C11 -177.7(2) . . . . ?
N1 C5 C6 C11 -0.5(3) . . . . ?
C5 C6 C7 C8 -0.4(3) . . . . ?
C11 C6 C7 C8 177.7(2) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C6 C5 C10 C9 0.0(3) . . . . ?
N1 C5 C10 C9 -177.3(2) . . . . ?
C6 C5 C10 C14 180.0(2) . . . . ?
N1 C5 C10 C14 2.7(3) . . . . ?
C8 C9 C10 C5 -0.3(3) . . . . ?
C8 C9 C10 C14 179.8(2) . . . . ?
C7 C6 C11 C12 49.9(3) . . . . ?
C5 C6 C11 C12 -132.1(2) . . . . ?
C7 C6 C11 C13 -74.0(3) . . . . ?
C5 C6 C11 C13 104.0(3) . . . . ?
C5 C10 C14 C15 125.9(3) . . . . ?
C9 C10 C14 C15 -54.2(3) . . . . ?
C5 C10 C14 C16 -109.9(3) . . . . ?
C9 C10 C14 C16 70.0(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.060