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

#######################################################################
#
#                 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.
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data_cage

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H87 N9'
_chemical_formula_sum            'C84 H87 N9'
_chemical_formula_weight         1222.63

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   '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                   26.9032(15)
_cell_length_b                   16.3699(8)
_cell_length_c                   19.1527(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.698(3)
_cell_angle_gamma                90.00
_cell_volume                     8434.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5175
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      21.37

_exptl_crystal_description       ROD
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   SADABS

_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  '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            56786
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7392
_reflns_number_gt                4421
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  WinGX

_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 > 2σ(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)+(0.1021P)²+14.9572P] 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_number_reflns         7392
_refine_ls_number_parameters     443
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2331
_refine_ls_wR_factor_gt          0.2134
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001

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
C1 C 0.65123(13) 0.6812(2) 1.02204(17) 0.0308(8) Uani 1 1 d . . .
C2 C 0.67646(13) 0.6386(2) 0.97067(17) 0.0308(8) Uani 1 1 d . . .
C3 C 0.70466(13) 0.6820(2) 0.92104(17) 0.0319(8) Uani 1 1 d . . .
C4 C 0.70822(13) 0.7659(2) 0.92461(17) 0.0311(8) Uani 1 1 d . . .
C5 C 0.68124(13) 0.8099(2) 0.97531(18) 0.0308(8) Uani 1 1 d . . .
C6 C 0.65390(12) 0.7671(2) 1.02509(18) 0.0304(8) Uani 1 1 d . . .
C7 C 0.62081(15) 0.6359(2) 1.07621(19) 0.0405(9) Uani 1 1 d . . .
H7A H 0.6114 0.5833 1.0582 0.061 Uiso 1 1 calc R . .
H7B H 0.5915 0.6668 1.0865 0.061 Uiso 1 1 calc R . .
H7C H 0.6403 0.6291 1.1181 0.061 Uiso 1 1 calc R . .
C8 C 0.73153(16) 0.6354(2) 0.86474(19) 0.0462(10) Uani 1 1 d . . .
H8A H 0.7379 0.6711 0.8261 0.069 Uiso 1 1 calc R . .
H8B H 0.7113 0.5905 0.8492 0.069 Uiso 1 1 calc R . .
H8C H 0.7625 0.6150 0.8832 0.069 Uiso 1 1 calc R . .
C9 C 0.68352(15) 0.9019(2) 0.9741(2) 0.0403(9) Uani 1 1 d . . .
H9A H 0.6545 0.9238 0.9961 0.060 Uiso 1 1 calc R . .
H9B H 0.6847 0.9205 0.9267 0.060 Uiso 1 1 calc R . .
H9C H 0.7127 0.9199 0.9989 0.060 Uiso 1 1 calc R . .
C10 C 0.62775(13) 0.8109(2) 1.0843(2) 0.0369(9) Uani 1 1 d . . .
H10A H 0.6361(2) 0.7782(8) 1.1343(12) 0.044 Uiso 1 1 calc R . .
H10B H 0.6431(4) 0.8741(15) 1.0890(2) 0.044 Uiso 1 1 calc R . .
C11 C 0.55904(16) 0.8810(3) 1.0269(2) 0.0496(11) Uani 1 1 d . . .
H11A H 0.5749(5) 0.8696(4) 0.9746(14) 0.060 Uiso 1 1 calc R . .
H11B H 0.5735(4) 0.9404(16) 1.0463(5) 0.060 Uiso 1 1 calc R . .
C12 C 0.50341(15) 0.8841(2) 1.0215(2) 0.0426(10) Uani 1 1 d . . .
C13 C 0.47785(15) 0.8342(2) 0.9743(2) 0.0439(10) Uani 1 1 d . . .
H13 H 0.4958 0.8016 0.9438 0.053 Uiso 1 1 calc R . .
C14 C 0.42643(14) 0.8317(2) 0.9714(2) 0.0387(9) Uani 1 1 d . . .
H14 H 0.4102 0.7972 0.9399 0.046 Uiso 1 1 calc R . .
C15 C 0.39890(13) 0.8817(2) 1.01623(18) 0.0329(8) Uani 1 1 d . . .
C16 C 0.42402(14) 0.9335(2) 1.0615(2) 0.0386(9) Uani 1 1 d . . .
H16 H 0.4062 0.9685 1.0901 0.046 Uiso 1 1 calc R . .
C17 C 0.47538(15) 0.9337(2) 1.0645(2) 0.0411(10) Uani 1 1 d . . .
H17 H 0.4915 0.9680 1.0962 0.049 Uiso 1 1 calc R . .
C18 C 0.31618(13) 0.8857(2) 1.07299(17) 0.0314(8) Uani 1 1 d . . .
C19 C 0.33475(15) 0.8687(2) 1.14016(19) 0.0395(9) Uani 1 1 d . . .
H19 H 0.3666 0.8474 1.1460 0.047 Uiso 1 1 calc R . .
C20 C 0.30557(16) 0.8836(2) 1.19738(19) 0.0431(10) Uani 1 1 d . . .
H20 H 0.3184 0.8729 1.2417 0.052 Uiso 1 1 calc R . .
C21 C 0.25818(19) 0.9139(2) 1.1910(2) 0.0492(11) Uani 1 1 d . . .
H21 H 0.2394(10) 0.9249(6) 1.230(2) 0.059 Uiso 1 1 calc R . .
C22 C 0.23891(16) 0.9277(2) 1.1244(2) 0.0427(10) Uani 1 1 d . . .
H22 H 0.2065 0.9468 1.1192 0.051 Uiso 1 1 calc R . .
C23 C 0.26678(14) 0.9135(2) 1.06659(18) 0.0348(9) Uani 1 1 d . . .
H23 H 0.2530 0.9224 1.0225 0.042 Uiso 1 1 calc R . .
C24 C 0.67750(14) 0.5468(2) 0.96894(19) 0.0351(9) Uani 1 1 d . . .
H24A H 0.7129(9) 0.5276(5) 0.9542(4) 0.042 Uiso 1 1 calc R . .
H24B H 0.67117(19) 0.5246(6) 1.0192(13) 0.042 Uiso 1 1 calc R . .
C25 C 0.65109(15) 0.4247(2) 0.9071(2) 0.0438(10) Uani 1 1 d . . .
H25A H 0.6556(2) 0.3933(9) 0.9560(13) 0.053 Uiso 1 1 calc R . .
H25B H 0.6855(9) 0.4201(3) 0.8796(7) 0.053 Uiso 1 1 calc R . .
C26 C 0.61064(14) 0.3834(2) 0.8650(2) 0.0357(9) Uani 1 1 d . . .
C27 C 0.59859(15) 0.4056(3) 0.7971(2) 0.0462(10) Uani 1 1 d . . .
H27 H 0.6152 0.4489 0.7763 0.055 Uiso 1 1 calc R . .
C28 C 0.56234(16) 0.3643(3) 0.7600(2) 0.0453(10) Uani 1 1 d . . .
H28 H 0.5549 0.3803 0.7145 0.054 Uiso 1 1 calc R . .
C29 C 0.53681(14) 0.3000(2) 0.78860(18) 0.0335(9) Uani 1 1 d . . .
C30 C 0.54892(16) 0.2779(2) 0.8564(2) 0.0475(11) Uani 1 1 d . . .
H30 H 0.5324 0.2345 0.8773 0.057 Uiso 1 1 calc R . .
C31 C 0.58520(16) 0.3193(2) 0.8936(2) 0.0439(10) Uani 1 1 d . . .
H31 H 0.5926 0.3034 0.9391 0.053 Uiso 1 1 calc R . .
C32 C 0.5000 0.1699(3) 0.7500 0.0445(15) Uani 1 2 d S . .
C33 C 0.45553(17) 0.1270(3) 0.7500(2) 0.0488(11) Uani 1 1 d . . .
H33 H 0.4254 0.1549 0.7500 0.059 Uiso 1 1 calc R . .
C34 C 0.4562(2) 0.0411(3) 0.7498(2) 0.0620(14) Uani 1 1 d . . .
H34 H 0.4263 0.0126 0.7496 0.074 Uiso 1 1 calc R . .
C35 C 0.5000 -0.0016(4) 0.7500 0.065(2) Uani 1 2 d S . .
H35 H 0.5000 -0.0585 0.7500 0.078 Uiso 1 2 calc SR . .
C36 C 0.74147(14) 0.8105(2) 0.87470(17) 0.0338(9) Uani 1 1 d . . .
H36A H 0.7516(3) 0.8624(14) 0.8955(6) 0.041 Uiso 1 1 calc R . .
H36B H 0.7714(8) 0.7780(8) 0.8672(3) 0.041 Uiso 1 1 calc R . .
C37 C 0.75149(14) 0.8521(2) 0.75370(18) 0.0353(9) Uani 1 1 d . . .
H37A H 0.7802(8) 0.8110(10) 0.75095(19) 0.042 Uiso 1 1 calc R . .
H37B H 0.7662(4) 0.9079(14) 0.7670(4) 0.042 Uiso 1 1 calc R . .
C38 C 0.72596(13) 0.8582(2) 0.68352(17) 0.0284(8) Uani 1 1 d . . .
C39 C 0.69329(13) 0.9219(2) 0.66909(18) 0.0337(9) Uani 1 1 d . . .
H39 H 0.6876 0.9613 0.7031 0.040 Uiso 1 1 calc R . .
C40 C 0.66882(14) 0.9280(2) 0.60466(18) 0.0340(9) Uani 1 1 d . . .
H40 H 0.6471 0.9710 0.5958 0.041 Uiso 1 1 calc R . .
C41 C 0.67734(13) 0.8690(2) 0.55382(17) 0.0303(8) Uani 1 1 d . . .
C42 C 0.70862(14) 0.8052(2) 0.56850(18) 0.0348(9) Uani 1 1 d . . .
H42 H 0.7135 0.7648 0.5351 0.042 Uiso 1 1 calc R . .
C43 C 0.73321(13) 0.7999(2) 0.63269(18) 0.0327(8) Uani 1 1 d . . .
H43 H 0.7548 0.7566 0.6414 0.039 Uiso 1 1 calc R . .
N1 N 0.57396(12) 0.8158(2) 1.07479(18) 0.0423(8) Uani 1 1 d D . .
N2 N 0.34608(11) 0.87663(18) 1.01359(14) 0.0341(7) Uani 1 1 d . . .
N3 N 0.64060(14) 0.51108(19) 0.92087(19) 0.0488(10) Uani 1 1 d . . .
N4 N 0.5000 0.2558(3) 0.7500 0.0468(13) Uani 1 2 d S . .
N5 N 0.71687(12) 0.8262(2) 0.80708(15) 0.0385(8) Uani 1 1 d . . .
H1N H 0.5623(16) 0.835(3) 1.1158(15) 0.060(14) Uiso 1 1 d D . .
H3N H 0.606(3) 0.523(6) 0.928(5) 0.20(4) Uiso 1 1 d . . .
H5N H 0.692(4) 0.858(7) 0.795(6) 0.25(5) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.389(5) . ?
C1 C6 1.409(5) . ?
C1 C7 1.522(5) . ?
C2 C3 1.414(5) . ?
C2 C24 1.504(5) . ?
C3 C4 1.379(5) . ?
C3 C8 1.512(5) . ?
C4 C5 1.417(5) . ?
C4 C36 1.506(5) . ?
C5 C6 1.400(5) . ?
C5 C9 1.507(5) . ?
C6 C10 1.521(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N1 1.458(5) . ?
C10 H10A 1.1167 . ?
C10 H10B 1.1167 . ?
C11 N1 1.460(5) . ?
C11 C12 1.500(6) . ?
C11 H11A 1.1100 . ?
C11 H11B 1.1100 . ?
C12 C17 1.387(6) . ?
C12 C13 1.394(6) . ?
C13 C14 1.384(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.404(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(5) . ?
C15 N2 1.424(5) . ?
C16 C17 1.382(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.402(5) . ?
C18 C23 1.409(5) . ?
C18 N2 1.409(5) . ?
C19 C20 1.378(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(6) . ?
C21 H21 0.9315 . ?
C22 C23 1.365(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N3 1.467(5) . ?
C24 H24A 1.0445 . ?
C24 H24B 1.0445 . ?
C25 N3 1.466(5) . ?
C25 C26 1.507(5) . ?
C25 H25A 1.0734 . ?
C25 H25B 1.0734 . ?
C26 C31 1.370(5) . ?
C26 C27 1.385(5) . ?
C27 C28 1.377(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(5) . ?
C29 N4 1.425(4) . ?
C30 C31 1.379(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.388(5) . ?
C32 C33 1.388(5) 2_656 ?
C32 N4 1.405(7) . ?
C33 C34 1.406(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(6) . ?
C34 H34 0.9300 . ?
C35 C34 1.369(6) 2_656 ?
C35 H35 0.9300 . ?
C36 N5 1.470(4) . ?
C36 H36A 0.9767 . ?
C36 H36B 0.9767 . ?
C37 N5 1.455(5) . ?
C37 C38 1.505(5) . ?
C37 H37A 1.0260 . ?
C37 H37B 1.0260 . ?
C38 C43 1.379(5) . ?
C38 C39 1.390(5) . ?
C39 C40 1.395(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.393(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.368(5) . ?
C41 N2 1.435(4) 2_656 ?
C42 C43 1.392(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
N1 H1N 0.904(19) . ?
N2 C41 1.435(4) 2_656 ?
N3 H3N 0.97(9) . ?
N4 C29 1.425(4) 2_656 ?
N5 H5N 0.88(11) . ?

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
C2 C1 C6 120.3(3) . . ?
C2 C1 C7 120.7(3) . . ?
C6 C1 C7 119.0(3) . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 C24 121.8(3) . . ?
C3 C2 C24 118.4(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 C8 120.3(3) . . ?
C2 C3 C8 119.4(3) . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 C36 119.5(3) . . ?
C5 C4 C36 120.1(3) . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 C9 122.2(3) . . ?
C4 C5 C9 118.5(3) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C10 121.6(3) . . ?
C1 C6 C10 118.5(3) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C6 113.6(3) . . ?
N1 C10 H10A 108.8 . . ?
C6 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
C6 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N1 C11 C12 109.6(3) . . ?
N1 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
N1 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C17 C12 C13 117.5(4) . . ?
C17 C12 C11 121.9(4) . . ?
C13 C12 C11 120.6(4) . . ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 N2 122.5(3) . . ?
C14 C15 N2 118.6(3) . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C12 121.6(4) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C19 C18 C23 118.0(3) . . ?
C19 C18 N2 121.3(3) . . ?
C23 C18 N2 120.7(3) . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 122.1(4) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 118.4(4) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C18 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
N3 C24 C2 113.5(3) . . ?
N3 C24 H24A 108.9 . . ?
C2 C24 H24A 108.9 . . ?
N3 C24 H24B 108.9 . . ?
C2 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N3 C25 C26 112.9(3) . . ?
N3 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N3 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C31 C26 C27 117.6(3) . . ?
C31 C26 C25 119.4(3) . . ?
C27 C26 C25 123.0(4) . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 117.5(3) . . ?
C28 C29 N4 121.9(3) . . ?
C30 C29 N4 120.6(3) . . ?
C31 C30 C29 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C26 C31 C30 121.7(4) . . ?
C26 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C33 C32 C33 119.1(5) . 2_656 ?
C33 C32 N4 120.5(3) . . ?
C33 C32 N4 120.5(3) 2_656 . ?
C32 C33 C34 119.7(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 121.5(5) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C34 118.6(6) . 2_656 ?
C34 C35 H35 120.7 . . ?
C34 C35 H35 120.7 2_656 . ?
N5 C36 C4 112.3(3) . . ?
N5 C36 H36A 109.1 . . ?
C4 C36 H36A 109.1 . . ?
N5 C36 H36B 109.1 . . ?
C4 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
N5 C37 C38 111.0(3) . . ?
N5 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
N5 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C43 C38 C39 118.3(3) . . ?
C43 C38 C37 121.2(3) . . ?
C39 C38 C37 120.5(3) . . ?
C38 C39 C40 121.3(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 119.3(3) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 N2 120.9(3) . 2_656 ?
C40 C41 N2 119.6(3) . 2_656 ?
C41 C42 C43 120.9(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C38 C43 C42 120.7(3) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C10 N1 C11 112.6(3) . . ?
C10 N1 H1N 105(3) . . ?
C11 N1 H1N 102(3) . . ?
C18 N2 C15 123.0(3) . . ?
C18 N2 C41 119.1(3) . 2_656 ?
C15 N2 C41 117.6(3) . 2_656 ?
C25 N3 C24 111.5(3) . . ?
C25 N3 H3N 114(6) . . ?
C24 N3 H3N 118(6) . . ?
C32 N4 C29 120.5(2) . . ?
C32 N4 C29 120.5(2) . 2_656 ?
C29 N4 C29 119.1(4) . 2_656 ?
C37 N5 C36 112.6(3) . . ?
C37 N5 H5N 99(7) . . ?
C36 N5 H5N 132(7) . . ?

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
C6 C1 C2 C3 -0.4(5) . . . . ?
C7 C1 C2 C3 -179.8(3) . . . . ?
C6 C1 C2 C24 175.5(3) . . . . ?
C7 C1 C2 C24 -3.9(5) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C24 C2 C3 C4 -174.3(3) . . . . ?
C1 C2 C3 C8 -179.3(3) . . . . ?
C24 C2 C3 C8 4.7(5) . . . . ?
C2 C3 C4 C5 -3.9(5) . . . . ?
C8 C3 C4 C5 177.1(3) . . . . ?
C2 C3 C4 C36 175.4(3) . . . . ?
C8 C3 C4 C36 -3.6(5) . . . . ?
C3 C4 C5 C6 4.8(5) . . . . ?
C36 C4 C5 C6 -174.5(3) . . . . ?
C3 C4 C5 C9 -175.9(3) . . . . ?
C36 C4 C5 C9 4.8(5) . . . . ?
C4 C5 C6 C1 -3.5(5) . . . . ?
C9 C5 C6 C1 177.2(3) . . . . ?
C4 C5 C6 C10 174.9(3) . . . . ?
C9 C5 C6 C10 -4.4(5) . . . . ?
C2 C1 C6 C5 1.3(5) . . . . ?
C7 C1 C6 C5 -179.3(3) . . . . ?
C2 C1 C6 C10 -177.1(3) . . . . ?
C7 C1 C6 C10 2.3(5) . . . . ?
C5 C6 C10 N1 105.3(4) . . . . ?
C1 C6 C10 N1 -76.3(4) . . . . ?
N1 C11 C12 C17 91.8(4) . . . . ?
N1 C11 C12 C13 -85.7(5) . . . . ?
C17 C12 C13 C14 -2.0(6) . . . . ?
C11 C12 C13 C14 175.6(4) . . . . ?
C12 C13 C14 C15 1.1(6) . . . . ?
C13 C14 C15 C16 1.2(5) . . . . ?
C13 C14 C15 N2 -178.4(3) . . . . ?
C14 C15 C16 C17 -2.6(5) . . . . ?
N2 C15 C16 C17 177.0(3) . . . . ?
C15 C16 C17 C12 1.7(6) . . . . ?
C13 C12 C17 C16 0.6(5) . . . . ?
C11 C12 C17 C16 -177.0(3) . . . . ?
C23 C18 C19 C20 -3.5(5) . . . . ?
N2 C18 C19 C20 175.5(3) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C19 C20 C21 C22 1.7(6) . . . . ?
C20 C21 C22 C23 -1.7(6) . . . . ?
C21 C22 C23 C18 -0.9(6) . . . . ?
C19 C18 C23 C22 3.5(5) . . . . ?
N2 C18 C23 C22 -175.5(3) . . . . ?
C1 C2 C24 N3 97.5(4) . . . . ?
C3 C2 C24 N3 -86.6(4) . . . . ?
N3 C25 C26 C31 -118.1(4) . . . . ?
N3 C25 C26 C27 63.9(5) . . . . ?
C31 C26 C27 C28 -0.1(6) . . . . ?
C25 C26 C27 C28 178.0(4) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C27 C28 C29 N4 -178.6(4) . . . . ?
C28 C29 C30 C31 0.2(6) . . . . ?
N4 C29 C30 C31 178.7(4) . . . . ?
C27 C26 C31 C30 0.1(6) . . . . ?
C25 C26 C31 C30 -178.0(4) . . . . ?
C29 C30 C31 C26 -0.2(7) . . . . ?
C33 C32 C33 C34 -0.1(3) 2_656 . . . ?
N4 C32 C33 C34 179.9(3) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C33 C34 C35 C34 -0.1(3) . . . 2_656 ?
C3 C4 C36 N5 83.8(4) . . . . ?
C5 C4 C36 N5 -96.9(4) . . . . ?
N5 C37 C38 C43 -105.0(4) . . . . ?
N5 C37 C38 C39 73.2(4) . . . . ?
C43 C38 C39 C40 -0.9(5) . . . . ?
C37 C38 C39 C40 -179.2(3) . . . . ?
C38 C39 C40 C41 0.0(6) . . . . ?
C39 C40 C41 C42 1.5(5) . . . . ?
C39 C40 C41 N2 -177.4(3) . . . 2_656 ?
C40 C41 C42 C43 -2.1(5) . . . . ?
N2 C41 C42 C43 176.9(3) 2_656 . . . ?
C39 C38 C43 C42 0.4(5) . . . . ?
C37 C38 C43 C42 178.6(3) . . . . ?
C41 C42 C43 C38 1.1(6) . . . . ?
C6 C10 N1 C11 -79.7(4) . . . . ?
C12 C11 N1 C10 -178.2(3) . . . . ?
C19 C18 N2 C15 -25.3(5) . . . . ?
C23 C18 N2 C15 153.6(3) . . . . ?
C19 C18 N2 C41 160.3(3) . . . 2_656 ?
C23 C18 N2 C41 -20.8(5) . . . 2_656 ?
C16 C15 N2 C18 -34.4(5) . . . . ?
C14 C15 N2 C18 145.3(3) . . . . ?
C16 C15 N2 C41 140.1(3) . . . 2_656 ?
C14 C15 N2 C41 -40.2(4) . . . 2_656 ?
C26 C25 N3 C24 173.0(3) . . . . ?
C2 C24 N3 C25 165.3(3) . . . . ?
C33 C32 N4 C29 143.1(3) . . . . ?
C33 C32 N4 C29 -36.9(3) 2_656 . . . ?
C33 C32 N4 C29 -36.9(3) . . . 2_656 ?
C33 C32 N4 C29 143.1(3) 2_656 . . 2_656 ?
C28 C29 N4 C32 132.9(3) . . . . ?
C30 C29 N4 C32 -45.6(4) . . . . ?
C28 C29 N4 C29 -47.1(3) . . . 2_656 ?
C30 C29 N4 C29 134.4(4) . . . 2_656 ?
C38 C37 N5 C36 173.5(3) . . . . ?
C4 C36 N5 C37 -167.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.059
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.002 1268 353 ' '
2 0.500 0.500 0.179 1268 353 ' '
3 0.149 0.232 0.223 11 0 ' '
4 0.851 0.232 0.277 11 0 ' '
5 0.351 0.268 0.777 11 0 ' '
6 0.649 0.268 0.723 11 0 ' '
7 0.351 0.732 0.277 11 0 ' '
8 0.649 0.732 0.223 11 0 ' '
9 0.149 0.768 0.723 11 0 ' '
10 0.851 0.768 0.777 11 0 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 1018380'
