# Electronic Supplementary Material (ESI) for Polymer Chemistry
# 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_1
#TrackingRef '1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H58 N8 O4'
_chemical_formula_weight         955.14

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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '

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

_cell_length_a                   9.489(5)
_cell_length_b                   10.750(5)
_cell_length_c                   13.644(5)
_cell_angle_alpha                90.055(5)
_cell_angle_beta                 94.092(5)
_cell_angle_gamma                111.778(5)
_cell_volume                     1288.6(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2937
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      22.34

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             506
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_process_details   none

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9251
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4505
_reflns_number_gt                2516
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 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^)+(0.1854P)^2^+0.6208P] 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         4505
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0910
_refine_ls_wR_factor_ref         0.3206
_refine_ls_wR_factor_gt          0.2662
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
C13 C 0.9435(4) 0.0429(4) 0.9125(3) 0.0504(10) Uani 1 1 d . . .
C10 C 0.7395(5) 0.0697(4) 0.7959(3) 0.0592(11) Uani 1 1 d . . .
H10 H 0.6742 0.0302 0.8443 0.071 Uiso 1 1 calc R . .
C19 C 0.8035(5) 0.5906(4) 0.7769(3) 0.0599(11) Uani 1 1 d . . .
C1 C 0.6661(5) 0.1031(4) 0.7095(3) 0.0572(11) Uani 1 1 d . . .
N3 N 0.9403(5) 0.6083(4) 0.7431(3) 0.0786(12) Uani 1 1 d . . .
C22 C 0.5160(5) 0.5508(4) 0.8526(3) 0.0547(10) Uani 1 1 d . . .
C11 C 0.8866(4) 0.0852(4) 0.8195(3) 0.0515(10) Uani 1 1 d . . .
C25 C 0.3671(5) 0.5217(4) 0.8880(3) 0.0558(11) Uani 1 1 d . . .
H25 H 0.2966 0.4378 0.8673 0.067 Uiso 1 1 calc R . .
C26 C 0.3103(5) 0.5908(4) 0.9443(3) 0.0596(11) Uani 1 1 d . . .
C28 C 0.1517(5) 0.5429(4) 0.9728(3) 0.0541(10) Uani 1 1 d . . .
C24 C 0.7815(5) 0.6879(4) 0.8369(3) 0.0628(11) Uani 1 1 d . . .
H24 H 0.8632 0.7677 0.8525 0.075 Uiso 1 1 calc R . .
C15 C 0.9064(4) -0.0464(4) 1.0752(3) 0.0533(10) Uani 1 1 d . . .
H15 H 0.8422 -0.0779 1.1255 0.064 Uiso 1 1 calc R . .
C14 C 0.8529(5) -0.0042(4) 0.9905(3) 0.0545(10) Uani 1 1 d . . .
H14 H 0.7534 -0.0073 0.9851 0.065 Uiso 1 1 calc R . .
C4 C 0.5111(5) 0.1760(5) 0.5468(3) 0.0638(12) Uani 1 1 d . . .
C23 C 0.6460(5) 0.6693(4) 0.8725(3) 0.0601(11) Uani 1 1 d . . .
H23 H 0.6379 0.7369 0.9116 0.072 Uiso 1 1 calc R . .
N1 N 0.4412(5) 0.2154(5) 0.4680(3) 0.0806(12) Uani 1 1 d . . .
C20 C 0.6745(5) 0.4719(4) 0.7562(4) 0.0689(13) Uani 1 1 d . . .
H20 H 0.6826 0.4044 0.7170 0.083 Uiso 1 1 calc R . .
C6 C 0.5201(5) 0.1045(4) 0.7146(3) 0.0607(11) Uani 1 1 d . . .
H6 H 0.4723 0.0800 0.7727 0.073 Uiso 1 1 calc R . .
C3 C 0.6551(5) 0.1687(5) 0.5405(3) 0.0713(13) Uani 1 1 d . . .
H3 H 0.7016 0.1887 0.4817 0.086 Uiso 1 1 calc R . .
C2 C 0.7281(5) 0.1328(5) 0.6189(3) 0.0688(13) Uani 1 1 d . . .
H2 H 0.8226 0.1281 0.6115 0.083 Uiso 1 1 calc R . .
C12 C 1.0022(5) 0.1524(5) 0.7550(3) 0.0620(11) Uani 1 1 d . . .
C30 C -0.0989(5) 0.3750(4) 0.9738(4) 0.0768(15) Uani 1 1 d . . .
H30 H -0.1656 0.2892 0.9543 0.092 Uiso 1 1 calc R . .
C21 C 0.5388(5) 0.4545(4) 0.7924(3) 0.0651(12) Uani 1 1 d . . .
H21 H 0.4569 0.3750 0.7766 0.078 Uiso 1 1 calc R . .
N2 N 1.0992(5) 0.2092(5) 0.7081(3) 0.0880(14) Uani 1 1 d . . .
C5 C 0.4449(5) 0.1408(5) 0.6366(3) 0.0667(12) Uani 1 1 d . . .
H5 H 0.3486 0.1420 0.6435 0.080 Uiso 1 1 calc R . .
C29 C 0.0477(5) 0.4170(4) 0.9495(4) 0.0765(15) Uani 1 1 d . . .
H29 H 0.0785 0.3575 0.9156 0.092 Uiso 1 1 calc R . .
C17 C 1.0726(5) 0.7282(5) 0.7674(4) 0.0800(15) Uani 1 1 d . . .
H17A H 1.0716 0.7546 0.8353 0.096 Uiso 1 1 calc R . .
H17B H 1.1632 0.7078 0.7621 0.096 Uiso 1 1 calc R . .
C27 C 0.4050(6) 0.7226(5) 0.9836(5) 0.0923(19) Uani 1 1 d . . .
C8 C 0.2920(7) 0.2209(7) 0.4718(4) 0.0925(17) Uani 1 1 d . . .
H8 H 0.2021 0.1498 0.4525 0.111 Uiso 1 1 calc R . .
N4 N 0.4759(6) 0.8264(5) 1.0177(6) 0.155(3) Uani 1 1 d . . .
C7 C 0.5165(7) 0.2585(6) 0.3793(4) 0.0946(17) Uani 1 1 d . . .
H7A H 0.6064 0.3372 0.3935 0.142 Uiso 1 1 calc R . .
H7B H 0.4491 0.2787 0.3317 0.142 Uiso 1 1 calc R . .
H7C H 0.5442 0.1884 0.3534 0.142 Uiso 1 1 calc R . .
O1 O 0.1483(7) 0.3457(8) 0.5224(4) 0.160(2) Uani 1 1 d . . .
H1 H 0.1136 0.3688 0.4720 0.241 Uiso 1 1 calc R . .
O2 O 1.0952(8) 0.8167(6) 0.6044(4) 0.159(2) Uani 1 1 d . . .
H2A H 1.0647 0.7360 0.5916 0.239 Uiso 1 1 calc R . .
C16 C 0.9599(7) 0.4983(6) 0.6857(6) 0.120(2) Uani 1 1 d . . .
H16A H 0.9126 0.4147 0.7171 0.180 Uiso 1 1 calc R . .
H16B H 1.0664 0.5163 0.6828 0.180 Uiso 1 1 calc R . .
H16C H 0.9132 0.4932 0.6202 0.180 Uiso 1 1 calc R . .
C9 C 0.2970(8) 0.3457(8) 0.5077(5) 0.115(2) Uani 1 1 d . . .
H9A H 0.3453 0.4143 0.4616 0.137 Uiso 1 1 calc R . .
H9B H 0.3589 0.3683 0.5697 0.137 Uiso 1 1 calc R . .
C18 C 1.0819(8) 0.8380(7) 0.7069(5) 0.119(2) Uani 1 1 d . . .
H18A H 1.1692 0.9155 0.7315 0.143 Uiso 1 1 calc R . .
H18B H 0.9917 0.8588 0.7129 0.143 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
C13 0.046(2) 0.041(2) 0.063(3) -0.0036(18) -0.0011(19) 0.0159(17)
C10 0.055(3) 0.057(2) 0.063(3) 0.001(2) 0.006(2) 0.017(2)
C19 0.054(3) 0.060(3) 0.070(3) 0.002(2) 0.014(2) 0.025(2)
C1 0.051(2) 0.056(2) 0.063(3) -0.002(2) 0.001(2) 0.0184(19)
N3 0.062(2) 0.066(2) 0.111(3) -0.005(2) 0.032(2) 0.023(2)
C22 0.054(2) 0.051(2) 0.057(2) -0.0007(18) 0.0061(19) 0.0172(19)
C11 0.048(2) 0.044(2) 0.061(3) -0.0034(18) 0.0023(19) 0.0152(18)
C25 0.051(2) 0.050(2) 0.060(3) -0.0040(19) 0.0101(19) 0.0098(18)
C26 0.057(3) 0.052(2) 0.066(3) 0.001(2) 0.014(2) 0.014(2)
C28 0.052(2) 0.046(2) 0.061(2) -0.0008(18) 0.0111(19) 0.0118(18)
C24 0.055(3) 0.055(2) 0.074(3) -0.008(2) 0.011(2) 0.014(2)
C15 0.048(2) 0.053(2) 0.059(3) 0.0014(19) 0.0074(19) 0.0173(18)
C14 0.043(2) 0.053(2) 0.067(3) -0.0017(19) 0.0080(19) 0.0160(18)
C4 0.061(3) 0.072(3) 0.059(3) -0.001(2) 0.000(2) 0.026(2)
C23 0.051(2) 0.056(2) 0.071(3) -0.011(2) 0.013(2) 0.016(2)
N1 0.076(3) 0.105(3) 0.069(3) 0.013(2) 0.004(2) 0.043(2)
C20 0.067(3) 0.055(3) 0.087(3) -0.010(2) 0.018(2) 0.022(2)
C6 0.047(2) 0.069(3) 0.063(3) 0.006(2) 0.007(2) 0.018(2)
C3 0.062(3) 0.094(3) 0.059(3) 0.001(2) 0.011(2) 0.030(3)
C2 0.055(3) 0.091(3) 0.064(3) -0.004(2) 0.002(2) 0.033(2)
C12 0.053(3) 0.070(3) 0.068(3) 0.007(2) 0.004(2) 0.029(2)
C30 0.057(3) 0.053(3) 0.104(4) -0.021(2) 0.026(3) -0.002(2)
C21 0.058(3) 0.051(2) 0.082(3) -0.008(2) 0.011(2) 0.013(2)
N2 0.066(3) 0.117(4) 0.084(3) 0.027(3) 0.017(2) 0.036(3)
C5 0.053(3) 0.074(3) 0.075(3) 0.000(2) 0.005(2) 0.024(2)
C29 0.063(3) 0.057(3) 0.102(4) -0.023(2) 0.026(3) 0.011(2)
C17 0.054(3) 0.081(3) 0.103(4) 0.002(3) 0.017(3) 0.022(3)
C27 0.063(3) 0.063(3) 0.137(5) -0.028(3) 0.047(3) 0.002(2)
C8 0.080(4) 0.113(5) 0.092(4) -0.002(3) -0.007(3) 0.048(3)
N4 0.095(4) 0.091(4) 0.244(7) -0.072(4) 0.086(4) -0.017(3)
C7 0.107(4) 0.123(5) 0.063(3) 0.015(3) 0.007(3) 0.053(4)
O1 0.166(5) 0.220(6) 0.149(5) 0.031(5) 0.030(4) 0.130(5)
O2 0.149(5) 0.177(5) 0.139(4) 0.003(4) 0.067(4) 0.037(5)
C16 0.090(4) 0.077(4) 0.206(8) 0.002(4) 0.061(5) 0.038(3)
C9 0.112(5) 0.135(6) 0.111(5) 0.023(4) 0.018(4) 0.061(5)
C18 0.089(4) 0.122(6) 0.126(6) -0.016(5) 0.037(4) 0.012(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
C13 C14 1.391(6) . ?
C13 C15 1.408(6) 2_757 ?
C13 C11 1.482(6) . ?
C10 C11 1.358(6) . ?
C10 C1 1.440(6) . ?
C10 H10 0.9300 . ?
C19 N3 1.355(6) . ?
C19 C20 1.413(6) . ?
C19 C24 1.412(6) . ?
C1 C2 1.393(6) . ?
C1 C6 1.398(6) . ?
N3 C17 1.445(6) . ?
N3 C16 1.493(7) . ?
C22 C21 1.408(6) . ?
C22 C23 1.416(6) . ?
C22 C25 1.447(6) . ?
C11 C12 1.432(6) . ?
C25 C26 1.338(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.445(6) . ?
C26 C28 1.480(6) . ?
C28 C29 1.368(6) . ?
C28 C30 1.392(6) 2_567 ?
C24 C23 1.352(6) . ?
C24 H24 0.9300 . ?
C15 C14 1.373(6) . ?
C15 C13 1.408(6) 2_757 ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C4 N1 1.372(6) . ?
C4 C5 1.406(6) . ?
C4 C3 1.406(6) . ?
C23 H23 0.9300 . ?
N1 C7 1.439(7) . ?
N1 C8 1.443(7) . ?
C20 C21 1.360(6) . ?
C20 H20 0.9300 . ?
C6 C5 1.376(6) . ?
C6 H6 0.9300 . ?
C3 C2 1.366(6) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C12 N2 1.139(6) . ?
C30 C29 1.359(6) . ?
C30 C28 1.392(6) 2_567 ?
C30 H30 0.9300 . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C29 H29 0.9300 . ?
C17 C18 1.420(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C27 N4 1.145(6) . ?
C8 C9 1.411(8) . ?
C8 H8 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O1 C9 1.439(8) . ?
O1 H1 0.8200 . ?
O2 C18 1.439(8) . ?
O2 H2A 0.8200 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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
C14 C13 C15 116.8(4) . 2_757 ?
C14 C13 C11 122.6(4) . . ?
C15 C13 C11 120.6(4) 2_757 . ?
C11 C10 C1 131.7(4) . . ?
C11 C10 H10 114.1 . . ?
C1 C10 H10 114.1 . . ?
N3 C19 C20 122.0(4) . . ?
N3 C19 C24 122.2(4) . . ?
C20 C19 C24 115.7(4) . . ?
C2 C1 C6 116.2(4) . . ?
C2 C1 C10 125.2(4) . . ?
C6 C1 C10 118.6(4) . . ?
C19 N3 C17 121.5(4) . . ?
C19 N3 C16 120.0(4) . . ?
C17 N3 C16 118.3(4) . . ?
C21 C22 C23 114.7(4) . . ?
C21 C22 C25 118.9(4) . . ?
C23 C22 C25 126.4(4) . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 C13 124.9(4) . . ?
C12 C11 C13 114.5(3) . . ?
C26 C25 C22 133.1(4) . . ?
C26 C25 H25 113.5 . . ?
C22 C25 H25 113.5 . . ?
C25 C26 C27 120.7(4) . . ?
C25 C26 C28 125.1(4) . . ?
C27 C26 C28 114.2(4) . . ?
C29 C28 C30 115.5(4) . 2_567 ?
C29 C28 C26 123.2(4) . . ?
C30 C28 C26 121.4(4) 2_567 . ?
C23 C24 C19 122.4(4) . . ?
C23 C24 H24 118.8 . . ?
C19 C24 H24 118.8 . . ?
C14 C15 C13 121.4(4) . 2_757 ?
C14 C15 H15 119.3 . . ?
C13 C15 H15 119.3 2_757 . ?
C15 C14 C13 121.8(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N1 C4 C5 122.9(4) . . ?
N1 C4 C3 120.5(4) . . ?
C5 C4 C3 116.6(4) . . ?
C24 C23 C22 122.5(4) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C4 N1 C7 121.2(4) . . ?
C4 N1 C8 121.7(4) . . ?
C7 N1 C8 117.0(4) . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C5 C6 C1 122.1(4) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C2 C1 122.5(4) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C12 C11 176.3(5) . . ?
C29 C30 C28 121.8(4) . 2_567 ?
C29 C30 H30 119.1 . . ?
C28 C30 H30 119.1 2_567 . ?
C20 C21 C22 123.4(4) . . ?
C20 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C30 C29 C28 122.7(4) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C18 C17 N3 114.2(5) . . ?
C18 C17 H17A 108.7 . . ?
N3 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
N3 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N4 C27 C26 177.2(5) . . ?
C9 C8 N1 112.8(5) . . ?
C9 C8 H8 123.6 . . ?
N1 C8 H8 123.6 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 O1 H1 109.5 . . ?
C18 O2 H2A 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C9 O1 112.6(6) . . ?
C8 C9 H9A 109.1 . . ?
O1 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
O1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C17 C18 O2 115.0(6) . . ?
C17 C18 H18A 108.5 . . ?
O2 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
O2 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.069


_database_code_depnum_ccdc_archive 'CCDC 867754'