# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       fraser.white@ed.ac.uk

_publ_contact_author_name        'Fraser J. White'
loop_
_publ_author_name
'Laura Lopez-Suarez'
'Michael F. Greaney'

data_mg0011
_database_code_depnum_ccdc_archive 'CCDC 813229'
#TrackingRef 'web_deposit_cif_file_0_MichaelGreaney_1297785154.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_compound_source        'Laura Lopez'
_exptl_crystal_recrystallization_method 
'vapour diffusion of hexane into toluene solution'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H25 N'
_chemical_formula_sum            'C27 H25 N'
_chemical_formula_weight         363.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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                   35.1976(8)
_cell_length_b                   5.64047(14)
_cell_length_c                   19.7426(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.899(2)
_cell_angle_gamma                90.00
_cell_volume                     3910.45(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6644
_cell_measurement_theta_min      2.2412
_cell_measurement_theta_max      73.3505
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1752
_exptl_crystal_size_mid          0.0658
_exptl_crystal_size_min          0.0302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.1574
_diffrn_reflns_number            20314
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         73.51
_reflns_number_total             3864
_reflns_number_gt                2750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_solution    'Shelxs Sheldrick'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_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^)+(0.0800P)^2^+0.0000P] 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         3864
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.922
_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
C1 C 0.22543(5) 1.1175(3) 0.20421(8) 0.0256(4) Uani 1 1 d . . .
H1 H 0.2275 1.2403 0.2372 0.031 Uiso 1 1 calc R . .
C2 C 0.24753(5) 1.1164(3) 0.14887(9) 0.0285(4) Uani 1 1 d . . .
H2 H 0.2651 1.2420 0.1436 0.034 Uiso 1 1 calc R . .
C3 C 0.24470(5) 0.9345(4) 0.10027(8) 0.0289(4) Uani 1 1 d . . .
H3 H 0.2606 0.9381 0.0633 0.035 Uiso 1 1 calc R . .
C4 C 0.21921(5) 0.7507(3) 0.10535(8) 0.0267(4) Uani 1 1 d . . .
H4 H 0.2175 0.6280 0.0723 0.032 Uiso 1 1 calc R . .
C5 C 0.19572(5) 0.7476(3) 0.16030(8) 0.0229(4) Uani 1 1 d . . .
C6 C 0.20003(5) 0.9303(3) 0.20928(8) 0.0222(4) Uani 1 1 d . . .
N7 N 0.17546(4) 0.8801(3) 0.25893(6) 0.0213(3) Uani 1 1 d . . .
C8 C 0.15513(5) 0.6760(3) 0.24176(8) 0.0214(4) Uani 1 1 d . . .
C9 C 0.16715(5) 0.5904(3) 0.18147(8) 0.0232(4) Uani 1 1 d . . .
H9 H 0.1581 0.4519 0.1583 0.028 Uiso 1 1 calc R . .
C10 C 0.12726(5) 0.5942(3) 0.28948(7) 0.0200(3) Uani 1 1 d . . .
C11 C 0.09431(5) 0.4872(3) 0.26865(8) 0.0211(4) Uani 1 1 d . . .
C12 C 0.08494(4) 0.4265(3) 0.19541(7) 0.0219(4) Uani 1 1 d . . .
C13 C 0.06288(5) 0.5788(3) 0.15411(8) 0.0268(4) Uani 1 1 d . . .
H13 H 0.0546 0.7249 0.1719 0.032 Uiso 1 1 calc R . .
C14 C 0.05275(5) 0.5201(4) 0.08686(8) 0.0319(4) Uani 1 1 d . . .
H14 H 0.0381 0.6285 0.0590 0.038 Uiso 1 1 calc R . .
C15 C 0.06372(5) 0.3059(4) 0.05991(8) 0.0314(4) Uani 1 1 d . . .
C16 C 0.05113(6) 0.2345(4) -0.01156(9) 0.0440(6) Uani 1 1 d . . .
H16A H 0.0729 0.1705 -0.0340 0.066 Uiso 1 1 calc R . .
H16B H 0.0410 0.3733 -0.0366 0.066 Uiso 1 1 calc R . .
H16C H 0.0313 0.1131 -0.0106 0.066 Uiso 1 1 calc R . .
C17 C 0.08595(5) 0.1540(4) 0.10128(8) 0.0287(4) Uani 1 1 d . . .
H17 H 0.0941 0.0076 0.0834 0.034 Uiso 1 1 calc R . .
C18 C 0.09643(5) 0.2124(3) 0.16837(8) 0.0238(4) Uani 1 1 d . . .
H18 H 0.1115 0.1055 0.1959 0.029 Uiso 1 1 calc R . .
C19 C 0.06204(5) 0.4259(3) 0.31232(8) 0.0246(4) Uani 1 1 d . . .
H19A H 0.0384 0.5005 0.2923 0.029 Uiso 1 1 calc R . .
H19B H 0.0676 0.4959 0.3579 0.029 Uiso 1 1 calc R . .
C20 C 0.05491(5) 0.1596(3) 0.32045(8) 0.0263(4) Uani 1 1 d . . .
H20A H 0.0549 0.0823 0.2754 0.032 Uiso 1 1 calc R . .
H20B H 0.0760 0.0902 0.3498 0.032 Uiso 1 1 calc R . .
C21 C 0.01733(5) 0.1084(4) 0.35121(9) 0.0311(4) Uani 1 1 d . . .
H21A H 0.0173 0.1833 0.3960 0.047 Uiso 1 1 calc R . .
H21B H 0.0142 -0.0633 0.3559 0.047 Uiso 1 1 calc R . .
H21C H -0.0037 0.1722 0.3216 0.047 Uiso 1 1 calc R . .
C22 C 0.13933(4) 0.6506(3) 0.36195(8) 0.0214(4) Uani 1 1 d . . .
C23 C 0.13337(5) 0.4948(3) 0.41537(8) 0.0232(4) Uani 1 1 d . . .
H23 H 0.1203 0.3499 0.4062 0.028 Uiso 1 1 calc R . .
C24 C 0.14631(5) 0.5486(3) 0.48177(8) 0.0267(4) Uani 1 1 d . . .
H24 H 0.1418 0.4412 0.5174 0.032 Uiso 1 1 calc R . .
C25 C 0.16570(5) 0.7579(3) 0.49604(8) 0.0273(4) Uani 1 1 d . . .
H25 H 0.1740 0.7965 0.5415 0.033 Uiso 1 1 calc R . .
C26 C 0.17296(5) 0.9112(3) 0.44340(8) 0.0252(4) Uani 1 1 d . . .
H26 H 0.1868 1.0534 0.4530 0.030 Uiso 1 1 calc R . .
C27 C 0.16018(4) 0.8585(3) 0.37660(8) 0.0225(4) Uani 1 1 d . . .
C28 C 0.16966(5) 1.0204(3) 0.31930(8) 0.0237(4) Uani 1 1 d . . .
H28A H 0.1486 1.1344 0.3095 0.028 Uiso 1 1 calc R . .
H28B H 0.1930 1.1115 0.3326 0.028 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
C1 0.0268(8) 0.0243(10) 0.0250(8) 0.0020(7) -0.0033(6) 0.0009(7)
C2 0.0264(9) 0.0291(11) 0.0296(8) 0.0068(8) -0.0009(7) -0.0043(8)
C3 0.0261(9) 0.0367(11) 0.0239(8) 0.0052(8) 0.0030(6) 0.0010(8)
C4 0.0297(9) 0.0296(10) 0.0205(8) -0.0011(7) 0.0006(6) 0.0007(8)
C5 0.0240(8) 0.0255(10) 0.0187(7) 0.0009(7) -0.0014(6) 0.0016(7)
C6 0.0237(8) 0.0237(9) 0.0188(7) 0.0023(7) -0.0016(6) 0.0025(7)
N7 0.0253(7) 0.0207(8) 0.0177(6) -0.0015(5) 0.0004(5) -0.0003(6)
C8 0.0253(8) 0.0206(9) 0.0179(7) -0.0001(7) -0.0024(6) 0.0006(7)
C9 0.0270(8) 0.0232(9) 0.0191(7) -0.0023(7) 0.0001(6) -0.0004(7)
C10 0.0260(8) 0.0179(9) 0.0158(7) -0.0003(6) 0.0003(6) 0.0047(7)
C11 0.0256(8) 0.0189(9) 0.0187(7) -0.0006(6) 0.0007(6) 0.0019(7)
C12 0.0226(8) 0.0258(9) 0.0173(7) 0.0010(7) 0.0010(6) -0.0059(7)
C13 0.0291(9) 0.0260(10) 0.0248(8) 0.0021(7) -0.0010(6) -0.0023(8)
C14 0.0313(9) 0.0399(12) 0.0237(8) 0.0100(8) -0.0050(7) -0.0072(8)
C15 0.0327(9) 0.0440(12) 0.0175(8) 0.0029(8) 0.0000(7) -0.0163(9)
C16 0.0516(12) 0.0609(15) 0.0188(8) 0.0007(9) -0.0020(8) -0.0254(11)
C17 0.0357(9) 0.0302(10) 0.0207(8) -0.0049(7) 0.0069(7) -0.0109(8)
C18 0.0278(8) 0.0244(10) 0.0192(7) 0.0011(7) 0.0010(6) -0.0035(7)
C19 0.0243(8) 0.0298(10) 0.0195(7) -0.0027(7) 0.0005(6) 0.0005(7)
C20 0.0288(9) 0.0299(10) 0.0201(7) -0.0010(7) 0.0017(6) -0.0003(8)
C21 0.0307(9) 0.0361(11) 0.0265(8) 0.0058(8) 0.0016(7) -0.0013(8)
C22 0.0227(8) 0.0239(9) 0.0175(7) -0.0031(7) 0.0011(6) 0.0038(7)
C23 0.0255(8) 0.0237(9) 0.0204(7) -0.0019(7) 0.0014(6) 0.0027(7)
C24 0.0301(9) 0.0316(11) 0.0182(7) 0.0013(7) 0.0020(6) 0.0038(8)
C25 0.0321(9) 0.0319(11) 0.0174(7) -0.0035(7) -0.0025(6) 0.0037(8)
C26 0.0278(8) 0.0266(10) 0.0207(8) -0.0072(7) -0.0024(6) 0.0025(7)
C27 0.0231(8) 0.0243(9) 0.0200(7) -0.0026(7) -0.0001(6) 0.0045(7)
C28 0.0293(8) 0.0211(9) 0.0200(7) -0.0043(7) -0.0024(6) 0.0011(7)

_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
C1 C2 1.384(2) . ?
C1 C6 1.391(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(2) . ?
C5 C9 1.424(2) . ?
C6 N7 1.380(2) . ?
N7 C8 1.385(2) . ?
N7 C28 1.457(2) . ?
C8 C9 1.377(2) . ?
C8 C10 1.480(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.347(2) . ?
C10 C22 1.499(2) . ?
C11 C12 1.501(2) . ?
C11 C19 1.512(2) . ?
C12 C13 1.385(2) . ?
C12 C18 1.391(3) . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.388(3) . ?
C15 C16 1.505(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.533(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.520(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.400(2) . ?
C22 C27 1.403(2) . ?
C23 C24 1.392(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.509(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 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
C2 C1 C6 116.86(16) . . ?
C2 C1 H1 121.6 . . ?
C6 C1 H1 121.6 . . ?
C1 C2 C3 121.72(17) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 121.06(16) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 118.95(16) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 118.46(16) . . ?
C4 C5 C9 134.17(16) . . ?
C6 C5 C9 107.34(14) . . ?
N7 C6 C1 130.06(16) . . ?
N7 C6 C5 107.03(14) . . ?
C1 C6 C5 122.91(15) . . ?
C6 N7 C8 109.56(13) . . ?
C6 N7 C28 126.81(15) . . ?
C8 N7 C28 123.58(14) . . ?
C9 C8 N7 108.60(15) . . ?
C9 C8 C10 134.17(16) . . ?
N7 C8 C10 117.20(14) . . ?
C8 C9 C5 107.44(15) . . ?
C8 C9 H9 126.3 . . ?
C5 C9 H9 126.3 . . ?
C11 C10 C8 122.68(14) . . ?
C11 C10 C22 124.69(14) . . ?
C8 C10 C22 112.61(14) . . ?
C10 C11 C12 121.65(14) . . ?
C10 C11 C19 126.38(14) . . ?
C12 C11 C19 111.89(13) . . ?
C13 C12 C18 118.55(15) . . ?
C13 C12 C11 120.22(16) . . ?
C18 C12 C11 121.15(15) . . ?
C12 C13 C14 120.75(18) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.92(17) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C17 118.23(16) . . ?
C14 C15 C16 121.44(18) . . ?
C17 C15 C16 120.31(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 C18 121.11(18) . . ?
C15 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C12 120.41(17) . . ?
C17 C18 H18 119.8 . . ?
C12 C18 H18 119.8 . . ?
C11 C19 C20 114.72(14) . . ?
C11 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C11 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 112.39(15) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.21(14) . . ?
C23 C22 C10 122.58(15) . . ?
C27 C22 C10 119.00(15) . . ?
C24 C23 C22 121.09(17) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 120.23(16) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.50(15) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.69(17) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.20(16) . . ?
C26 C27 C28 120.39(16) . . ?
C22 C27 C28 119.38(14) . . ?
N7 C28 C27 109.57(14) . . ?
N7 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
N7 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        73.51
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.050
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -107.00 -18.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -37.0000 -30.0000 89

#__ type_ start__ end____ width___ exp.time_
2 omega -101.00 -14.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -37.0000 -120.0000 87

#__ type_ start__ end____ width___ exp.time_
3 omega 37.00 74.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 -60.0000 37

#__ type_ start__ end____ width___ exp.time_
4 omega 94.00 172.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
5 omega 32.00 64.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 120.0000 32

#__ type_ start__ end____ width___ exp.time_
6 omega 45.00 91.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -112.0000 144.0000 46

#__ type_ start__ end____ width___ exp.time_
7 omega 84.00 163.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -60.0000 79

#__ type_ start__ end____ width___ exp.time_
8 omega 43.00 76.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 -30.0000 33

#__ type_ start__ end____ width___ exp.time_
9 omega 83.00 127.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
10 omega 144.00 175.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 125.0000 120.0000 31

#__ type_ start__ end____ width___ exp.time_
11 omega 111.00 178.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 125.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
12 omega -119.00 -6.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -77.0000 150.0000 113

#__ type_ start__ end____ width___ exp.time_
13 omega 56.00 130.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 39.8164 179.0000 30.0000 74

#__ type_ start__ end____ width___ exp.time_
14 omega -140.00 -28.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -77.0000 90.0000 112

#__ type_ start__ end____ width___ exp.time_
15 omega 24.00 169.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -15.0000 150.0000 145

#__ type_ start__ end____ width___ exp.time_
16 omega 80.00 178.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
17 omega 32.00 77.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 60.0000 45

#__ type_ start__ end____ width___ exp.time_
18 omega 46.00 178.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 15.0000 60.0000 132

#__ type_ start__ end____ width___ exp.time_
19 omega 28.00 141.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 -77.0000 -180.0000 113

#__ type_ start__ end____ width___ exp.time_
20 omega -119.00 -6.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -39.8164 -77.0000 -120.0000 113

#__ type_ start__ end____ width___ exp.time_
21 omega 56.00 130.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 39.8164 179.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
22 omega -140.00 -28.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -77.0000 0.0000 112

#__ type_ start__ end____ width___ exp.time_
23 omega 74.00 167.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ frames
- 107.1667 77.0000 90.0000 93

;

# Attachment 'web_deposit_cif_file_1_MichaelGreaney_1297785154.cif'

data_mg0012
_database_code_depnum_ccdc_archive 'CCDC 813230'
#TrackingRef 'web_deposit_cif_file_1_MichaelGreaney_1297785154.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_compound_source        'Laura Lopez'
_exptl_crystal_recrystallization_method 'slow evaporation of DCM/MeNO2 solution'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H25 N O'
_chemical_formula_sum            'C27 H25 N O'
_chemical_formula_weight         379.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   38.3667(7)
_cell_length_b                   5.55996(10)
_cell_length_c                   18.9626(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2682(18)
_cell_angle_gamma                90.00
_cell_volume                     3952.68(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10691
_cell_measurement_theta_min      2.3551
_cell_measurement_theta_max      73.4116
_exptl_crystal_description       cuboid
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1506
_exptl_crystal_size_mid          0.1271
_exptl_crystal_size_min          0.0448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.1574
_diffrn_reflns_number            19039
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         73.57
_reflns_number_total             3918
_reflns_number_gt                3311
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_solution    'Shelxs Sheldrick'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_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.

#==============================================================================
The Following Model and Quality ALERTS were generated - (Acta-Mode) <<<
#==============================================================================
Format: alert-number_ALERT_alert-type_alert-level text

911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2
913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 55

Completeness and resolution meet IUCr limits.

760_ALERT_1_G CIF Contains no Torsion Angles ................. ?

No action taken.

;

_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^)+(0.0899P)^2^+0.7030P] 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         3918
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
C1 C 0.29014(3) -0.0988(2) 0.26638(7) 0.0206(3) Uani 1 1 d . . .
H1 H 0.2878 -0.2295 0.2334 0.025 Uiso 1 1 calc R . .
C2 C 0.26881(3) -0.0830(2) 0.31670(7) 0.0216(3) Uani 1 1 d . . .
H2 H 0.2516 -0.2044 0.3184 0.026 Uiso 1 1 calc R . .
C3 C 0.27241(3) 0.1109(2) 0.36517(7) 0.0207(3) Uani 1 1 d . . .
C4 C 0.29750(3) 0.2902(2) 0.36490(7) 0.0201(3) Uani 1 1 d . . .
H4 H 0.2997 0.4203 0.3980 0.024 Uiso 1 1 calc R . .
C5 C 0.31959(3) 0.2759(2) 0.31488(6) 0.0184(3) Uani 1 1 d . . .
C6 C 0.31510(3) 0.0823(2) 0.26546(6) 0.0180(3) Uani 1 1 d . . .
N7 N 0.33861(3) 0.11680(19) 0.22044(5) 0.0185(2) Uani 1 1 d . . .
C8 C 0.35837(3) 0.3229(2) 0.24127(6) 0.0174(3) Uani 1 1 d . . .
C9 C 0.34732(3) 0.4244(2) 0.29879(6) 0.0185(3) Uani 1 1 d . . .
H9 H 0.3564 0.5673 0.3234 0.022 Uiso 1 1 calc R . .
C10 C 0.38429(3) 0.3948(2) 0.19752(6) 0.0173(3) Uani 1 1 d . . .
C11 C 0.41603(3) 0.4993(2) 0.22614(6) 0.0182(3) Uani 1 1 d . . .
C12 C 0.42690(3) 0.5561(2) 0.30513(7) 0.0200(3) Uani 1 1 d . . .
C13 C 0.41746(3) 0.7725(3) 0.33354(7) 0.0230(3) Uani 1 1 d . . .
H13 H 0.4035 0.8873 0.3027 0.028 Uiso 1 1 calc R . .
C14 C 0.42843(4) 0.8204(3) 0.40704(7) 0.0274(3) Uani 1 1 d . . .
H14 H 0.4216 0.9667 0.4262 0.033 Uiso 1 1 calc R . .
C15 C 0.44918(4) 0.6558(3) 0.45219(7) 0.0306(3) Uani 1 1 d . . .
H15 H 0.4564 0.6884 0.5024 0.037 Uiso 1 1 calc R . .
C16 C 0.45938(4) 0.4439(3) 0.42419(7) 0.0297(3) Uani 1 1 d . . .
H16 H 0.4738 0.3316 0.4551 0.036 Uiso 1 1 calc R . .
C17 C 0.44853(3) 0.3949(3) 0.35083(7) 0.0244(3) Uani 1 1 d . . .
H17 H 0.4559 0.2502 0.3318 0.029 Uiso 1 1 calc R . .
C18 C 0.44454(3) 0.5609(2) 0.18495(7) 0.0204(3) Uani 1 1 d . . .
H18A H 0.4385 0.4831 0.1369 0.024 Uiso 1 1 calc R . .
H18B H 0.4676 0.4941 0.2111 0.024 Uiso 1 1 calc R . .
C19 C 0.44881(3) 0.8330(2) 0.17477(7) 0.0226(3) Uani 1 1 d . . .
H19A H 0.4255 0.9021 0.1512 0.027 Uiso 1 1 calc R . .
H19B H 0.4564 0.9099 0.2227 0.027 Uiso 1 1 calc R . .
C20 C 0.47607(4) 0.8902(3) 0.12922(8) 0.0299(3) Uani 1 1 d . . .
H20A H 0.4990 0.8154 0.1510 0.045 Uiso 1 1 calc R . .
H20B H 0.4791 1.0648 0.1270 0.045 Uiso 1 1 calc R . .
H20C H 0.4676 0.8271 0.0803 0.045 Uiso 1 1 calc R . .
C21 C 0.37185(3) 0.3338(2) 0.11944(6) 0.0178(3) Uani 1 1 d . . .
C22 C 0.37769(3) 0.4846(2) 0.06384(7) 0.0196(3) Uani 1 1 d . . .
H22 H 0.3903 0.6312 0.0756 0.023 Uiso 1 1 calc R . .
C23 C 0.36536(3) 0.4235(2) -0.00809(7) 0.0219(3) Uani 1 1 d . . .
H23 H 0.3700 0.5265 -0.0450 0.026 Uiso 1 1 calc R . .
C24 C 0.34626(3) 0.2124(3) -0.02633(7) 0.0230(3) Uani 1 1 d . . .
H24 H 0.3384 0.1681 -0.0755 0.028 Uiso 1 1 calc R . .
C25 C 0.33870(3) 0.0665(2) 0.02794(7) 0.0210(3) Uani 1 1 d . . .
H25 H 0.3250 -0.0755 0.0156 0.025 Uiso 1 1 calc R . .
C26 C 0.35105(3) 0.1262(2) 0.10051(7) 0.0185(3) Uani 1 1 d . . .
C27 C 0.34168(3) -0.0298(2) 0.15851(7) 0.0204(3) Uani 1 1 d . . .
H27A H 0.3188 -0.1131 0.1396 0.025 Uiso 1 1 calc R . .
H27B H 0.3604 -0.1533 0.1734 0.025 Uiso 1 1 calc R . .
O31 O 0.25147(2) 0.14043(19) 0.41528(5) 0.0277(2) Uani 1 1 d . . .
C32 C 0.22633(4) -0.0435(3) 0.42015(8) 0.0299(3) Uani 1 1 d . . .
H32A H 0.2089 -0.0547 0.3743 0.045 Uiso 1 1 calc R . .
H32B H 0.2140 -0.0050 0.4590 0.045 Uiso 1 1 calc R . .
H32C H 0.2388 -0.1976 0.4304 0.045 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
C1 0.0198(6) 0.0177(6) 0.0226(6) -0.0004(5) 0.0002(5) -0.0006(5)
C2 0.0175(6) 0.0206(7) 0.0250(6) 0.0039(5) 0.0006(5) -0.0028(5)
C3 0.0171(6) 0.0249(7) 0.0200(6) 0.0036(5) 0.0035(4) 0.0009(5)
C4 0.0198(6) 0.0210(6) 0.0189(6) 0.0001(5) 0.0026(4) 0.0001(5)
C5 0.0175(5) 0.0191(6) 0.0168(5) 0.0017(5) -0.0001(4) 0.0008(5)
C6 0.0167(6) 0.0173(6) 0.0184(6) 0.0013(5) 0.0006(4) 0.0013(4)
N7 0.0192(5) 0.0177(5) 0.0184(5) -0.0016(4) 0.0036(4) -0.0013(4)
C8 0.0159(5) 0.0173(6) 0.0174(5) 0.0015(5) -0.0001(4) -0.0001(4)
C9 0.0193(6) 0.0183(6) 0.0170(5) -0.0013(5) 0.0015(4) -0.0015(5)
C10 0.0181(6) 0.0152(6) 0.0185(6) 0.0012(4) 0.0035(4) 0.0029(4)
C11 0.0182(6) 0.0165(6) 0.0198(6) 0.0020(5) 0.0035(4) 0.0017(5)
C12 0.0170(6) 0.0223(7) 0.0205(6) -0.0004(5) 0.0031(4) -0.0057(5)
C13 0.0206(6) 0.0246(7) 0.0244(6) -0.0013(5) 0.0061(5) -0.0040(5)
C14 0.0275(6) 0.0303(8) 0.0267(7) -0.0079(6) 0.0106(5) -0.0100(6)
C15 0.0286(7) 0.0441(9) 0.0185(6) -0.0036(6) 0.0039(5) -0.0144(6)
C16 0.0265(7) 0.0369(8) 0.0231(7) 0.0060(6) -0.0004(5) -0.0056(6)
C17 0.0219(6) 0.0249(7) 0.0249(7) 0.0012(5) 0.0020(5) -0.0025(5)
C18 0.0165(6) 0.0239(7) 0.0201(6) -0.0004(5) 0.0026(4) 0.0002(5)
C19 0.0210(6) 0.0233(7) 0.0239(6) -0.0005(5) 0.0057(5) -0.0010(5)
C20 0.0270(7) 0.0320(8) 0.0324(7) 0.0025(6) 0.0104(6) -0.0025(6)
C21 0.0150(5) 0.0193(6) 0.0185(6) -0.0001(5) 0.0023(4) 0.0045(4)
C22 0.0166(5) 0.0207(7) 0.0212(6) -0.0009(5) 0.0035(4) 0.0026(5)
C23 0.0206(6) 0.0257(7) 0.0195(6) 0.0021(5) 0.0044(5) 0.0034(5)
C24 0.0224(6) 0.0278(7) 0.0178(6) -0.0029(5) 0.0020(5) 0.0038(5)
C25 0.0199(6) 0.0198(7) 0.0224(6) -0.0036(5) 0.0023(5) 0.0020(5)
C26 0.0172(5) 0.0188(6) 0.0191(6) -0.0012(5) 0.0031(4) 0.0046(5)
C27 0.0234(6) 0.0171(6) 0.0201(6) -0.0031(5) 0.0032(5) 0.0001(5)
O31 0.0249(5) 0.0319(6) 0.0293(5) -0.0026(4) 0.0123(4) -0.0070(4)
C32 0.0252(7) 0.0308(8) 0.0367(8) 0.0047(6) 0.0134(6) -0.0038(6)

_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
C1 C2 1.3856(18) . ?
C1 C6 1.3924(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(2) . ?
C2 H2 0.9500 . ?
C3 O31 1.3782(15) . ?
C3 C4 1.3863(18) . ?
C4 C5 1.4024(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.4136(17) . ?
C5 C9 1.4298(17) . ?
C6 N7 1.3807(16) . ?
N7 C8 1.3844(16) . ?
N7 C27 1.4546(16) . ?
C8 C9 1.3727(17) . ?
C8 C10 1.4791(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.3544(17) . ?
C10 C21 1.4949(16) . ?
C11 C12 1.5005(17) . ?
C11 C18 1.5121(16) . ?
C12 C17 1.3916(19) . ?
C12 C13 1.3975(19) . ?
C13 C14 1.3932(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3915(19) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.5385(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5249(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.4019(18) . ?
C21 C26 1.4056(18) . ?
C22 C23 1.3877(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.3886(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3969(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.5031(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O31 C32 1.4223(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C2 C1 C6 118.11(12) . . ?
C2 C1 H1 120.9 . . ?
C6 C1 H1 120.9 . . ?
C1 C2 C3 120.60(12) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
O31 C3 C4 115.07(12) . . ?
O31 C3 C2 123.50(12) . . ?
C4 C3 C2 121.43(12) . . ?
C3 C4 C5 118.80(12) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 119.04(11) . . ?
C4 C5 C9 134.10(12) . . ?
C6 C5 C9 106.84(11) . . ?
N7 C6 C1 130.52(12) . . ?
N7 C6 C5 107.48(11) . . ?
C1 C6 C5 121.99(12) . . ?
C6 N7 C8 109.19(10) . . ?
C6 N7 C27 126.65(10) . . ?
C8 N7 C27 124.10(10) . . ?
C9 C8 N7 108.92(11) . . ?
C9 C8 C10 133.83(12) . . ?
N7 C8 C10 117.15(11) . . ?
C8 C9 C5 107.55(11) . . ?
C8 C9 H9 126.2 . . ?
C5 C9 H9 126.2 . . ?
C11 C10 C8 123.07(11) . . ?
C11 C10 C21 124.40(11) . . ?
C8 C10 C21 112.52(10) . . ?
C10 C11 C12 121.72(11) . . ?
C10 C11 C18 125.29(11) . . ?
C12 C11 C18 112.94(10) . . ?
C17 C12 C13 118.91(12) . . ?
C17 C12 C11 119.25(12) . . ?
C13 C12 C11 121.75(12) . . ?
C14 C13 C12 120.15(13) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.29(14) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.91(13) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.11(14) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.58(13) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C11 C18 C19 113.31(11) . . ?
C11 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C11 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 112.35(11) . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.16(11) . . ?
C22 C21 C10 122.73(11) . . ?
C26 C21 C10 118.92(11) . . ?
C23 C22 C21 121.14(12) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.25(12) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.44(12) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.72(12) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.13(12) . . ?
C25 C26 C27 119.99(11) . . ?
C21 C26 C27 119.87(11) . . ?
N7 C27 C26 109.90(10) . . ?
N7 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
N7 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C3 O31 C32 117.50(11) . . ?
O31 C32 H32A 109.5 . . ?
O31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        73.57
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.052
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -66.00 21.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.1914 37.0000 60.0000 87

#__ type_ start__ end____ width___ exp.time_
2 omega -110.00 -14.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.1914 -37.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
3 omega -59.00 -34.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.1914 179.0000 90.0000 25

#__ type_ start__ end____ width___ exp.time_
4 omega 49.00 77.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 30.0000 28

#__ type_ start__ end____ width___ exp.time_
5 omega 32.00 72.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 -90.0000 40

#__ type_ start__ end____ width___ exp.time_
6 omega 88.00 176.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
7 omega 70.00 178.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 15.0000 150.0000 108

#__ type_ start__ end____ width___ exp.time_
8 omega 30.00 118.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 -77.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
9 omega 118.00 178.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 125.0000 120.0000 60

#__ type_ start__ end____ width___ exp.time_
10 omega -119.00 -7.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.1914 -77.0000 90.0000 112

#__ type_ start__ end____ width___ exp.time_
11 omega 56.00 130.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.1914 179.0000 -90.0000 74

#__ type_ start__ end____ width___ exp.time_
12 omega 80.00 178.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -30.0000 98

#__ type_ start__ end____ width___ exp.time_
13 omega 32.00 77.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 90.0000 45

#__ type_ start__ end____ width___ exp.time_
14 omega 30.00 116.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 -113.0000 117.0000 86

#__ type_ start__ end____ width___ exp.time_
15 omega 80.00 178.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 60.0000 98

#__ type_ start__ end____ width___ exp.time_
16 omega -119.00 -7.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.1914 -77.0000 0.0000 112

#__ type_ start__ end____ width___ exp.time_
17 omega -119.00 -7.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.1914 -77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
18 omega 80.00 178.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 45.0000 -90.0000 98

#__ type_ start__ end____ width___ exp.time_
19 omega 74.00 178.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 77.0000 0.0000 104

#__ type_ start__ end____ width___ exp.time_
20 omega 74.00 178.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 77.0000 150.0000 104

#__ type_ start__ end____ width___ exp.time_
21 omega 32.00 77.00 1.0000 4.0800
omega____ theta____ kappa____ phi______ frames
- 107.1667 -45.0000 -30.0000 45

#__ type_ start__ end____ width___ exp.time_
22 omega 56.00 87.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.1914 179.0000 0.0000 31

;