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

#######################################################################
#
#                 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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_compound

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H40 N6'
_chemical_formula_weight         628.80

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.8125(3)
_cell_length_b                   14.2149(5)
_cell_length_c                   14.3580(6)
_cell_angle_alpha                81.339(2)
_cell_angle_beta                 71.164(2)
_cell_angle_gamma                86.240(2)
_cell_volume                     1873.53(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4191
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.85

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9904
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10117
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         29.53
_reflns_number_total             10117
_reflns_number_gt                5286
_reflns_threshold_expression     >2sigma(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    '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)+(0.1000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10117
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.2005
_refine_ls_wR_factor_gt          0.1792
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_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 0.88782(17) 0.34697(11) 0.47457(13) 0.0265(4) Uani 1 1 d . . .
N2 N 0.59996(17) 0.38102(11) 0.61796(13) 0.0259(4) Uani 1 1 d . . .
H2A H 0.6668 0.4175 0.5741 0.031 Uiso 1 1 calc R . .
N3 N 0.62643(18) 0.57832(11) 0.53761(13) 0.0263(4) Uani 1 1 d . . .
N4 N 0.92097(18) 0.54539(11) 0.40153(13) 0.0263(4) Uani 1 1 d . . .
H4A H 0.8562 0.5093 0.4476 0.032 Uiso 1 1 calc R . .
C1 C 1.0240(2) 0.34311(13) 0.40844(16) 0.0269(4) Uani 1 1 d . . .
C2 C 1.0767(2) 0.24560(14) 0.41062(17) 0.0318(5) Uani 1 1 d . . .
H2 H 1.1678 0.2236 0.3718 0.038 Uiso 1 1 calc R . .
C3 C 0.9728(2) 0.19233(14) 0.47757(17) 0.0319(5) Uani 1 1 d . . .
H3 H 0.9765 0.1253 0.4951 0.038 Uiso 1 1 calc R . .
C4 C 0.8535(2) 0.25542(13) 0.51861(16) 0.0271(5) Uani 1 1 d . . .
C5 C 0.7267(2) 0.22620(13) 0.59374(16) 0.0276(5) Uani 1 1 d . . .
C6 C 0.6112(2) 0.28458(13) 0.64042(15) 0.0259(4) Uani 1 1 d . . .
C7 C 0.4814(2) 0.25318(14) 0.71556(16) 0.0300(5) Uani 1 1 d . . .
H7 H 0.4596 0.1893 0.7454 0.036 Uiso 1 1 calc R . .
C8 C 0.3940(2) 0.33065(13) 0.73705(16) 0.0297(5) Uani 1 1 d . . .
H8 H 0.3008 0.3307 0.7849 0.036 Uiso 1 1 calc R . .
C9 C 0.4680(2) 0.41222(13) 0.67443(15) 0.0263(4) Uani 1 1 d . . .
C10 C 0.4134(2) 0.50605(13) 0.66836(16) 0.0264(4) Uani 1 1 d . . .
C11 C 0.4903(2) 0.58245(13) 0.60429(15) 0.0259(4) Uani 1 1 d . . .
C12 C 0.4361(2) 0.67974(13) 0.60010(17) 0.0301(5) Uani 1 1 d . . .
H12 H 0.3449 0.7019 0.6387 0.036 Uiso 1 1 calc R . .
C13 C 0.5402(2) 0.73274(13) 0.53065(16) 0.0300(5) Uani 1 1 d . . .
H13 H 0.5361 0.7995 0.5110 0.036 Uiso 1 1 calc R . .
C14 C 0.6587(2) 0.66890(13) 0.49190(15) 0.0262(4) Uani 1 1 d . . .
C15 C 0.7869(2) 0.69778(13) 0.41695(15) 0.0277(5) Uani 1 1 d . . .
C16 C 0.9070(2) 0.64037(13) 0.37616(16) 0.0278(5) Uani 1 1 d . . .
C17 C 1.0345(2) 0.67218(15) 0.29904(17) 0.0339(5) Uani 1 1 d . . .
H17 H 1.0537 0.7356 0.2668 0.041 Uiso 1 1 calc R . .
C18 C 1.1232(2) 0.59577(14) 0.27993(17) 0.0333(5) Uani 1 1 d . . .
H18 H 1.2166 0.5960 0.2323 0.040 Uiso 1 1 calc R . .
C19 C 1.0519(2) 0.51449(14) 0.34399(15) 0.0268(4) Uani 1 1 d . . .
C20 C 1.1040(2) 0.42025(13) 0.34701(15) 0.0262(4) Uani 1 1 d . . .
C21 C 0.7112(2) 0.12180(13) 0.62653(17) 0.0299(5) Uani 1 1 d . . .
C22 C 0.6991(2) 0.08110(15) 0.72282(19) 0.0384(6) Uani 1 1 d . . .
H22 H 0.6998 0.1199 0.7710 0.046 Uiso 1 1 calc R . .
C23 C 0.6861(3) -0.01615(16) 0.7480(2) 0.0468(7) Uani 1 1 d . . .
H23 H 0.6776 -0.0421 0.8146 0.056 Uiso 1 1 calc R . .
N5 N 0.6846(2) -0.07642(13) 0.6853(2) 0.0515(6) Uani 1 1 d . . .
C24 C 0.6976(2) -0.03666(15) 0.5930(2) 0.0474(7) Uani 1 1 d . . .
H24 H 0.6991 -0.0775 0.5460 0.057 Uiso 1 1 calc R . .
C25 C 0.7091(2) 0.06002(14) 0.56071(19) 0.0378(6) Uani 1 1 d . . .
H25 H 0.7155 0.0840 0.4940 0.045 Uiso 1 1 calc R . .
C26 C 0.2640(2) 0.52658(14) 0.73596(16) 0.0286(5) Uani 1 1 d . . .
H26A H 0.2087 0.4670 0.7562 0.034 Uiso 1 1 calc R . .
H26B H 0.2144 0.5727 0.6983 0.034 Uiso 1 1 calc R . .
C27 C 0.2628(2) 0.56639(14) 0.82886(16) 0.0294(5) Uani 1 1 d . . .
H27A H 0.2993 0.5167 0.8715 0.035 Uiso 1 1 calc R . .
H27B H 0.3293 0.6206 0.8092 0.035 Uiso 1 1 calc R . .
C28 C 0.1144(2) 0.59966(14) 0.88871(16) 0.0295(5) Uani 1 1 d . . .
H28A H 0.0761 0.6471 0.8451 0.035 Uiso 1 1 calc R . .
H28B H 0.0492 0.5447 0.9108 0.035 Uiso 1 1 calc R . .
C29 C 0.1130(2) 0.64349(16) 0.97907(18) 0.0384(5) Uani 1 1 d . . .
H29A H 0.1826 0.6960 0.9577 0.046 Uiso 1 1 calc R . .
H29B H 0.1450 0.5948 1.0250 0.046 Uiso 1 1 calc R . .
C30 C -0.0347(3) 0.68195(19) 1.0344(2) 0.0519(7) Uani 1 1 d . . .
H30A H -0.0647 0.7329 0.9905 0.078 Uiso 1 1 calc R . .
H30B H -0.0301 0.7072 1.0931 0.078 Uiso 1 1 calc R . .
H30C H -0.1045 0.6305 1.0551 0.078 Uiso 1 1 calc R . .
C31 C 0.7962(2) 0.79679(14) 0.37709(17) 0.0305(5) Uani 1 1 d . . .
C32 C 0.8019(2) 0.87940(14) 0.34325(17) 0.0328(5) Uani 1 1 d . . .
C33 C 0.8028(2) 0.97908(14) 0.30769(16) 0.0307(5) Uani 1 1 d . . .
C34 C 0.9244(3) 1.03255(15) 0.28594(19) 0.0410(6) Uani 1 1 d . . .
H34 H 1.0115 1.0036 0.2926 0.049 Uiso 1 1 calc R . .
C35 C 0.9170(3) 1.12937(16) 0.2542(2) 0.0495(7) Uani 1 1 d . . .
H35 H 1.0011 1.1654 0.2404 0.059 Uiso 1 1 calc R . .
N6 N 0.8006(2) 1.17486(13) 0.24191(17) 0.0504(6) Uani 1 1 d . . .
C36 C 0.6847(3) 1.12264(16) 0.2635(2) 0.0498(7) Uani 1 1 d . . .
H36 H 0.5989 1.1537 0.2570 0.060 Uiso 1 1 calc R . .
C37 C 0.6810(2) 1.02589(15) 0.29501(19) 0.0394(6) Uani 1 1 d . . .
H37 H 0.5952 0.9918 0.3078 0.047 Uiso 1 1 calc R . .
C38 C 1.2516(2) 0.40065(15) 0.27699(16) 0.0314(5) Uani 1 1 d . . .
H38A H 1.2987 0.3486 0.3103 0.038 Uiso 1 1 calc R . .
H38B H 1.3105 0.4582 0.2630 0.038 Uiso 1 1 calc R . .
C39 C 1.2500(2) 0.37301(17) 0.17870(17) 0.0384(5) Uani 1 1 d . . .
H39A H 1.1908 0.3157 0.1922 0.046 Uiso 1 1 calc R . .
H39B H 1.2046 0.4253 0.1445 0.046 Uiso 1 1 calc R . .
C40 C 1.4000(3) 0.3529(2) 0.11109(19) 0.0543(7) Uani 1 1 d . . .
H40A H 1.4585 0.4104 0.0985 0.065 Uiso 1 1 calc R . .
H40B H 1.4448 0.3010 0.1462 0.065 Uiso 1 1 calc R . .
C41 C 1.4056(3) 0.3251(3) 0.0126(2) 0.0719(10) Uani 1 1 d . . .
H41A H 1.3575 0.2634 0.0243 0.086 Uiso 1 1 calc R . .
H41B H 1.3516 0.3733 -0.0197 0.086 Uiso 1 1 calc R . .
C42 C 1.5572(4) 0.3168(5) -0.0563(3) 0.165(3) Uani 1 1 d . . .
H42A H 1.6101 0.3741 -0.0599 0.247 Uiso 1 1 calc R . .
H42B H 1.5549 0.3102 -0.1227 0.247 Uiso 1 1 calc R . .
H42C H 1.6052 0.2608 -0.0312 0.247 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 C1 1.370(3) . ?
N1 C4 1.371(2) . ?
N2 C6 1.366(2) . ?
N2 C9 1.373(2) . ?
N2 H2A 0.8800 . ?
N3 C14 1.361(2) . ?
N3 C11 1.373(3) . ?
N4 C16 1.354(2) . ?
N4 C19 1.370(3) . ?
N4 H4A 0.8800 . ?
C1 C20 1.404(3) . ?
C1 C2 1.447(3) . ?
C2 C3 1.336(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.448(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C5 C6 1.406(3) . ?
C5 C21 1.490(3) . ?
C6 C7 1.424(3) . ?
C7 C8 1.360(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.434(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(2) . ?
C10 C11 1.398(3) . ?
C10 C26 1.513(3) . ?
C11 C12 1.449(2) . ?
C12 C13 1.350(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.443(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(3) . ?
C15 C16 1.403(3) . ?
C15 C31 1.434(3) . ?
C16 C17 1.423(3) . ?
C17 C18 1.351(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.428(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(3) . ?
C20 C38 1.509(3) . ?
C21 C22 1.387(3) . ?
C21 C25 1.389(3) . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 N5 1.337(4) . ?
C23 H23 0.9500 . ?
N5 C24 1.329(4) . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.522(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.519(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.517(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.521(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.199(3) . ?
C32 C33 1.432(3) . ?
C33 C37 1.380(3) . ?
C33 C34 1.381(3) . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 N6 1.324(3) . ?
C35 H35 0.9500 . ?
N6 C36 1.325(3) . ?
C36 C37 1.380(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.526(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.515(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.508(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.506(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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 C4 106.54(15) . . ?
C6 N2 C9 109.35(16) . . ?
C6 N2 H2A 125.3 . . ?
C9 N2 H2A 125.3 . . ?
C14 N3 C11 106.38(15) . . ?
C16 N4 C19 109.15(17) . . ?
C16 N4 H4A 125.4 . . ?
C19 N4 H4A 125.4 . . ?
N1 C1 C20 126.66(17) . . ?
N1 C1 C2 109.65(17) . . ?
C20 C1 C2 123.68(18) . . ?
C3 C2 C1 107.01(18) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.57(17) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 126.34(17) . . ?
N1 C4 C3 109.22(17) . . ?
C5 C4 C3 124.40(17) . . ?
C4 C5 C6 126.96(17) . . ?
C4 C5 C21 116.43(17) . . ?
C6 C5 C21 116.60(18) . . ?
N2 C6 C5 126.09(18) . . ?
N2 C6 C7 107.73(16) . . ?
C5 C6 C7 126.09(17) . . ?
C8 C7 C6 108.02(17) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 C9 107.61(18) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
N2 C9 C10 126.16(18) . . ?
N2 C9 C8 107.29(16) . . ?
C10 C9 C8 126.48(18) . . ?
C11 C10 C9 123.76(18) . . ?
C11 C10 C26 117.68(17) . . ?
C9 C10 C26 118.55(18) . . ?
N3 C11 C10 126.40(17) . . ?
N3 C11 C12 109.73(17) . . ?
C10 C11 C12 123.87(19) . . ?
C13 C12 C11 106.69(18) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
C12 C13 C14 107.05(17) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C15 125.98(17) . . ?
N3 C14 C13 110.14(17) . . ?
C15 C14 C13 123.87(17) . . ?
C14 C15 C16 127.20(17) . . ?
C14 C15 C31 116.54(17) . . ?
C16 C15 C31 116.26(18) . . ?
N4 C16 C15 126.30(18) . . ?
N4 C16 C17 108.18(17) . . ?
C15 C16 C17 125.51(18) . . ?
C18 C17 C16 107.54(18) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
C17 C18 C19 107.96(19) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
N4 C19 C20 125.93(18) . . ?
N4 C19 C18 107.16(17) . . ?
C20 C19 C18 126.90(19) . . ?
C19 C20 C1 123.58(18) . . ?
C19 C20 C38 117.85(17) . . ?
C1 C20 C38 118.51(17) . . ?
C22 C21 C25 116.59(19) . . ?
C22 C21 C5 122.5(2) . . ?
C25 C21 C5 121.0(2) . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
N5 C23 C22 124.5(3) . . ?
N5 C23 H23 117.7 . . ?
C22 C23 H23 117.7 . . ?
C24 N5 C23 115.4(2) . . ?
N5 C24 C25 124.5(2) . . ?
N5 C24 H24 117.8 . . ?
C25 C24 H24 117.8 . . ?
C24 C25 C21 119.5(2) . . ?
C24 C25 H25 120.3 . . ?
C21 C25 H25 120.3 . . ?
C10 C26 C27 113.75(17) . . ?
C10 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C10 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 113.27(17) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 113.76(17) . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 113.0(2) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C15 178.8(2) . . ?
C31 C32 C33 176.9(2) . . ?
C37 C33 C34 117.28(19) . . ?
C37 C33 C32 121.1(2) . . ?
C34 C33 C32 121.58(19) . . ?
C33 C34 C35 118.7(2) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
N6 C35 C34 124.4(2) . . ?
N6 C35 H35 117.8 . . ?
C34 C35 H35 117.8 . . ?
C35 N6 C36 116.1(2) . . ?
N6 C36 C37 124.0(2) . . ?
N6 C36 H36 118.0 . . ?
C37 C36 H36 118.0 . . ?
C33 C37 C36 119.5(2) . . ?
C33 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C20 C38 C39 113.85(17) . . ?
C20 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C20 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 112.18(19) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 114.7(2) . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C39 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C42 C41 C40 112.7(3) . . ?
C42 C41 H41A 109.1 . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        29.53
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.056

# 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 -0.013 0.000 0.000 268 43 ' '
_platon_squeeze_details          
; 
Disordered solvants molecules (2 MeOH and one H2O) were removed 
from the asymetric unit. 
;
_database_code_depnum_ccdc_archive 'CCDC 995030'
