# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_d8v847_0ma
_database_code_depnum_ccdc_archive 'CCDC 1441529'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
_audit_creation_date             2015-03-27
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H20 N2'
_chemical_formula_weight         408.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   20.7675(11)
_cell_length_b                   9.1432(4)
_cell_length_c                   22.9483(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4357.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    32052
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      24.57
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      122(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_mea_surement_method      '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32052
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         24.57
_reflns_number_total             3648
_reflns_number_gt                2675
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_cell_refinement       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_reduction        'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_structure_solution    'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  ?

_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)+(0.0373P)²+1.4625P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3648
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
C30 C 0.18764(9) 0.7620(2) 0.49635(8) 0.0257(5) Uani 1 1 d . . .
H30 H 0.1915 0.7668 0.5376 0.031 Uiso 1 1 calc R . .
N2 N 0.24786(9) 1.00137(18) 0.09994(7) 0.0325(4) Uani 1 1 d . . .
N3 N 0.18830(8) 1.23821(16) 0.25244(7) 0.0245(4) Uani 1 1 d . . .
C1 C 0.16033(9) 0.6410(2) 0.47005(8) 0.0227(4) Uani 1 1 d . . .
H1 H 0.1460 0.5613 0.4933 0.027 Uiso 1 1 calc R . .
C2 C 0.15365(8) 0.63505(19) 0.41003(8) 0.0200(4) Uani 1 1 d . . .
H2 H 0.1344 0.5515 0.3926 0.024 Uiso 1 1 calc R . .
C3 C 0.17474(8) 0.74999(18) 0.37478(8) 0.0177(4) Uani 1 1 d . . .
C4 C 0.16543(8) 0.74539(19) 0.31028(8) 0.0184(4) Uani 1 1 d . . .
C5 C 0.15911(8) 0.87017(19) 0.27973(8) 0.0178(4) Uani 1 1 d . . .
H5 H 0.1543 0.9605 0.2997 0.021 Uiso 1 1 calc R . .
C6 C 0.15961(8) 0.86797(18) 0.21443(7) 0.0176(4) Uani 1 1 d . . .
H6 H 0.1969 0.8079 0.2008 0.021 Uiso 1 1 calc R . .
C7 C 0.16105(8) 1.02030(18) 0.18268(7) 0.0165(4) Uani 1 1 d . . .
C8 C 0.09362(8) 1.03667(18) 0.15499(7) 0.0162(4) Uani 1 1 d . . .
C9 C 0.07279(8) 1.17714(18) 0.12958(7) 0.0164(4) Uani 1 1 d . . .
C10 C 0.11712(9) 1.27661(18) 0.10607(7) 0.0192(4) Uani 1 1 d . . .
H10 H 0.1617 1.2535 0.1064 0.023 Uiso 1 1 calc R . .
C11 C 0.09680(9) 1.40805(19) 0.08239(8) 0.0213(4) Uani 1 1 d . . .
H11 H 0.1274 1.4741 0.0665 0.026 Uiso 1 1 calc R . .
C12 C 0.03196(9) 1.44348(19) 0.08185(8) 0.0237(4) Uani 1 1 d . . .
H12 H 0.0179 1.5327 0.0649 0.028 Uiso 1 1 calc R . .
C13 C 0.20406(9) 0.8693(2) 0.40179(8) 0.0230(4) Uani 1 1 d . . .
H13 H 0.2206 0.9468 0.3786 0.028 Uiso 1 1 calc R . .
C14 C 0.20949(9) 0.8767(2) 0.46171(8) 0.0259(5) Uani 1 1 d . . .
H14 H 0.2282 0.9605 0.4794 0.031 Uiso 1 1 calc R . .
C15 C 0.16261(9) 0.60210(19) 0.28251(8) 0.0212(4) Uani 1 1 d . . .
H15 H 0.1890 0.5277 0.2988 0.025 Uiso 1 1 calc R . .
C16 C 0.12642(9) 0.56443(19) 0.23610(8) 0.0239(5) Uani 1 1 d . . .
H16 H 0.1282 0.4647 0.2246 0.029 Uiso 1 1 calc R . .
C17 C 0.08546(9) 0.65799(18) 0.20193(8) 0.0225(4) Uani 1 1 d . . .
H17 H 0.0476 0.6173 0.1852 0.027 Uiso 1 1 calc R . .
C18 C 0.09817(9) 0.80029(18) 0.19255(7) 0.0176(4) Uani 1 1 d . . .
C19 C 0.06192(8) 0.90714(18) 0.15863(7) 0.0168(4) Uani 1 1 d . . .
C20 C 0.00238(8) 0.86411(17) 0.12757(7) 0.0166(4) Uani 1 1 d . . .
C21 C -0.05066(9) 0.80383(18) 0.15605(8) 0.0210(4) Uani 1 1 d . . .
H21 H -0.0509 0.7975 0.1974 0.025 Uiso 1 1 calc R . .
C22 C -0.10305(9) 0.75312(19) 0.12451(8) 0.0242(4) Uani 1 1 d . . .
H22 H -0.1393 0.7140 0.1443 0.029 Uiso 1 1 calc R . .
C23 C -0.10263(9) 0.75927(19) 0.06437(8) 0.0242(4) Uani 1 1 d . . .
H23 H -0.1382 0.7227 0.0428 0.029 Uiso 1 1 calc R . .
C24 C -0.05025(9) 0.81893(18) 0.03566(8) 0.0205(4) Uani 1 1 d . . .
H24 H -0.0500 0.8237 -0.0057 0.025 Uiso 1 1 calc R . .
C25 C 0.00147(9) 0.87130(18) 0.06674(7) 0.0191(4) Uani 1 1 d . . .
H25 H 0.0370 0.9129 0.0466 0.023 Uiso 1 1 calc R . .
C26 C -0.01206(9) 1.34822(19) 0.10620(8) 0.0250(5) Uani 1 1 d . . .
H26 H -0.0565 1.3732 0.1066 0.030 Uiso 1 1 calc R . .
C27 C 0.00792(9) 1.21654(19) 0.13002(8) 0.0217(4) Uani 1 1 d . . .
H27 H -0.0229 1.1524 0.1468 0.026 Uiso 1 1 calc R . .
C28 C 0.21061(9) 1.01336(19) 0.13635(8) 0.0200(4) Uani 1 1 d . . .
C29 C 0.17695(8) 1.14305(19) 0.22169(8) 0.0174(4) Uani 1 1 d . . .


_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
C30 C1 1.382(3) . ?
C30 C14 1.392(3) . ?
C30 H30 0.9500 . ?
N2 C28 1.144(2) . ?
N3 C29 1.145(2) . ?
C1 C2 1.385(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(2) . ?
C2 H2 0.9500 . ?
C3 C13 1.395(2) . ?
C3 C4 1.493(2) . ?
C4 C5 1.346(2) . ?
C4 C15 1.458(2) . ?
C5 C6 1.499(2) . ?
C5 H5 0.9500 . ?
C6 C18 1.504(2) . ?
C6 C7 1.572(2) . ?
C6 H6 1.0000 . ?
C7 C29 1.473(2) . ?
C7 C28 1.481(3) . ?
C7 C8 1.545(2) . ?
C8 C19 1.357(2) . ?
C8 C9 1.475(2) . ?
C9 C27 1.395(2) . ?
C9 C10 1.402(2) . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C26 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.348(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.439(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.345(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.458(2) . ?
C19 C20 1.481(2) . ?
C20 C21 1.394(2) . ?
C20 C25 1.397(2) . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.386(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

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 C30 C14 119.18(17) . . ?
C1 C30 H30 120.4 . . ?
C14 C30 H30 120.4 . . ?
C30 C1 C2 120.44(17) . . ?
C30 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C1 C2 C3 120.99(17) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C13 C3 C2 117.91(16) . . ?
C13 C3 C4 121.26(16) . . ?
C2 C3 C4 120.82(16) . . ?
C5 C4 C15 122.02(16) . . ?
C5 C4 C3 120.35(16) . . ?
C15 C4 C3 117.63(15) . . ?
C4 C5 C6 120.59(16) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C18 109.47(14) . . ?
C5 C6 C7 116.84(14) . . ?
C18 C6 C7 103.05(13) . . ?
C5 C6 H6 109.1 . . ?
C18 C6 H6 109.1 . . ?
C7 C6 H6 109.1 . . ?
C29 C7 C28 108.24(14) . . ?
C29 C7 C8 112.29(14) . . ?
C28 C7 C8 109.80(14) . . ?
C29 C7 C6 113.44(14) . . ?
C28 C7 C6 107.94(14) . . ?
C8 C7 C6 105.02(13) . . ?
C19 C8 C9 129.92(16) . . ?
C19 C8 C7 109.25(14) . . ?
C9 C8 C7 120.83(14) . . ?
C27 C9 C10 118.00(16) . . ?
C27 C9 C8 120.35(15) . . ?
C10 C9 C8 121.63(16) . . ?
C11 C10 C9 120.93(17) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.17(17) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C26 C12 C11 119.51(17) . . ?
C26 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C3 121.07(17) . . ?
C14 C13 H13 119.5 . . ?
C3 C13 H13 119.5 . . ?
C13 C14 C30 120.34(17) . . ?
C13 C14 H14 119.8 . . ?
C30 C14 H14 119.8 . . ?
C16 C15 C4 126.67(17) . . ?
C16 C15 H15 116.7 . . ?
C4 C15 H15 116.7 . . ?
C15 C16 C17 127.45(17) . . ?
C15 C16 H16 116.3 . . ?
C17 C16 H16 116.3 . . ?
C18 C17 C16 123.12(17) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C17 C18 C19 129.21(17) . . ?
C17 C18 C6 120.72(16) . . ?
C19 C18 C6 109.90(14) . . ?
C8 C19 C18 111.53(16) . . ?
C8 C19 C20 127.39(16) . . ?
C18 C19 C20 120.67(15) . . ?
C21 C20 C25 118.43(16) . . ?
C21 C20 C19 122.62(15) . . ?
C25 C20 C19 118.67(16) . . ?
C22 C21 C20 120.48(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.20(17) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.79(17) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.27(17) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 120.81(17) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C12 C26 C27 120.62(17) . . ?
C12 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C9 120.72(17) . . ?
C26 C27 H27 119.6 . . ?
C9 C27 H27 119.6 . . ?
N2 C28 C7 176.7(2) . . ?
N3 C29 C7 178.82(19) . . ?

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
C14 C30 C1 C2 -1.2(3) . . . . ?
C30 C1 C2 C3 0.6(3) . . . . ?
C1 C2 C3 C13 1.4(3) . . . . ?
C1 C2 C3 C4 -177.91(16) . . . . ?
C13 C3 C4 C5 -28.0(3) . . . . ?
C2 C3 C4 C5 151.35(17) . . . . ?
C13 C3 C4 C15 152.87(17) . . . . ?
C2 C3 C4 C15 -27.8(2) . . . . ?
C15 C4 C5 C6 -10.0(3) . . . . ?
C3 C4 C5 C6 170.85(15) . . . . ?
C4 C5 C6 C18 71.2(2) . . . . ?
C4 C5 C6 C7 -172.23(16) . . . . ?
C5 C6 C7 C29 13.6(2) . . . . ?
C18 C6 C7 C29 133.61(15) . . . . ?
C5 C6 C7 C28 133.48(16) . . . . ?
C18 C6 C7 C28 -106.46(16) . . . . ?
C5 C6 C7 C8 -109.42(16) . . . . ?
C18 C6 C7 C8 10.64(16) . . . . ?
C29 C7 C8 C19 -134.39(15) . . . . ?
C28 C7 C8 C19 105.14(17) . . . . ?
C6 C7 C8 C19 -10.68(18) . . . . ?
C29 C7 C8 C9 46.0(2) . . . . ?
C28 C7 C8 C9 -74.46(19) . . . . ?
C6 C7 C8 C9 169.72(14) . . . . ?
C19 C8 C9 C27 31.0(3) . . . . ?
C7 C8 C9 C27 -149.54(16) . . . . ?
C19 C8 C9 C10 -151.05(18) . . . . ?
C7 C8 C9 C10 28.5(2) . . . . ?
C27 C9 C10 C11 -1.9(2) . . . . ?
C8 C9 C10 C11 -179.98(16) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C26 1.4(3) . . . . ?
C2 C3 C13 C14 -2.9(3) . . . . ?
C4 C3 C13 C14 176.50(17) . . . . ?
C3 C13 C14 C30 2.3(3) . . . . ?
C1 C30 C14 C13 -0.2(3) . . . . ?
C5 C4 C15 C16 -33.7(3) . . . . ?
C3 C4 C15 C16 145.47(19) . . . . ?
C4 C15 C16 C17 3.6(3) . . . . ?
C15 C16 C17 C18 32.2(3) . . . . ?
C16 C17 C18 C19 179.16(17) . . . . ?
C16 C17 C18 C6 4.3(3) . . . . ?
C5 C6 C18 C17 -66.8(2) . . . . ?
C7 C6 C18 C17 168.16(16) . . . . ?
C5 C6 C18 C19 117.37(15) . . . . ?
C7 C6 C18 C19 -7.63(18) . . . . ?
C9 C8 C19 C18 -174.30(16) . . . . ?
C7 C8 C19 C18 6.2(2) . . . . ?
C9 C8 C19 C20 13.2(3) . . . . ?
C7 C8 C19 C20 -166.40(16) . . . . ?
C17 C18 C19 C8 -174.14(18) . . . . ?
C6 C18 C19 C8 1.2(2) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C6 C18 C19 C20 174.31(15) . . . . ?
C8 C19 C20 C21 -129.90(19) . . . . ?
C18 C19 C20 C21 58.2(2) . . . . ?
C8 C19 C20 C25 56.3(2) . . . . ?
C18 C19 C20 C25 -115.66(18) . . . . ?
C25 C20 C21 C22 -0.3(2) . . . . ?
C19 C20 C21 C22 -174.16(16) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C20 0.6(3) . . . . ?
C21 C20 C25 C24 -0.6(2) . . . . ?
C19 C20 C25 C24 173.49(15) . . . . ?
C11 C12 C26 C27 -1.3(3) . . . . ?
C12 C26 C27 C9 -0.4(3) . . . . ?
C10 C9 C27 C26 2.0(3) . . . . ?
C8 C9 C27 C26 -179.95(16) . . . . ?
C29 C7 C28 N2 165(3) . . . . ?
C8 C7 C28 N2 -72(4) . . . . ?
C6 C7 C28 N2 42(4) . . . . ?
C28 C7 C29 N3 169(100) . . . . ?
C8 C7 C29 N3 48(10) . . . . ?
C6 C7 C29 N3 -71(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.57
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.039
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_d8v1055_0ma
_database_code_depnum_ccdc_archive 'CCDC 1441530'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
_audit_creation_date             2015-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_systematic        2,3,7-triphenylazulene-1-carbonitrile
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H19 N'
_chemical_formula_sum            'C29 H19 N'
_chemical_formula_weight         381.45
_chemical_melting_point          'above 230'
_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_diffrn_ambient_temperature      122
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4949(3)
_cell_length_b                   9.3648(4)
_cell_length_c                   13.7906(6)
_cell_angle_alpha                109.6954(14)
_cell_angle_beta                 101.5865(12)
_cell_angle_gamma                94.8212(13)
_cell_volume                     998.07(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    122
_cell_measurement_theta_max      31.75
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_min  0.7208
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             400
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42116
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.314
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4496
_reflns_number_total             6085
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+0.2129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.53771(13) 0.21181(12) 0.45300(9) 0.0171(2) Uani 1 1 d . . . . .
C2 C 0.31471(14) 0.53709(14) 0.85476(9) 0.0206(2) Uani 1 1 d . . . . .
C3 C 0.56303(13) 0.26195(13) 0.56536(9) 0.0173(2) Uani 1 1 d . . . . .
C4 C 0.38347(13) 0.24260(13) 0.41121(9) 0.0177(2) Uani 1 1 d . . . . .
C5 C 0.65546(13) 0.14277(13) 0.39321(9) 0.0180(2) Uani 1 1 d . . . . .
C6 C 0.28615(13) 0.45689(13) 0.73794(9) 0.0185(2) Uani 1 1 d . . . . .
C7 C 0.42732(13) 0.32566(12) 0.59588(9) 0.0170(2) Uani 1 1 d . . . . .
N8 N 0.81235(12) 0.25853(13) 0.70550(8) 0.0255(2) Uani 1 1 d . . . . .
C9 C 0.70289(13) 0.25796(13) 0.64038(9) 0.0182(2) Uani 1 1 d . . . . .
C10 C 0.12986(14) 0.44627(14) 0.67618(10) 0.0203(2) Uani 1 1 d . . . . .
C11 C 0.41639(13) 0.39668(13) 0.69971(9) 0.0183(2) Uani 1 1 d . . . . .
C12 C 0.23572(14) 0.32860(14) 0.27138(9) 0.0208(2) Uani 1 1 d . . . . .
C13 C 0.30470(13) 0.21312(13) 0.29903(9) 0.0189(2) Uani 1 1 d . . . . .
C14 C 0.74157(14) 0.03534(13) 0.41994(10) 0.0212(2) Uani 1 1 d . . . . .
C15 C 0.30968(13) 0.30629(13) 0.49631(9) 0.0176(2) Uani 1 1 d . . . . .
C16 C 0.06831(13) 0.38633(14) 0.56658(10) 0.0203(2) Uani 1 1 d . . . . .
C17 C 0.68351(14) 0.18449(14) 0.30888(9) 0.0226(2) Uani 1 1 d . . . . .
C18 C 0.14845(13) 0.32922(13) 0.48644(9) 0.0194(2) Uani 1 1 d . . . . .
C19 C 0.45608(16) 0.64398(15) 0.91131(10) 0.0262(3) Uani 1 1 d . . . . .
C20 C 0.29562(15) 0.07164(14) 0.21848(10) 0.0234(3) Uani 1 1 d . . . . .
C21 C 0.15913(14) 0.30314(16) 0.16643(10) 0.0249(3) Uani 1 1 d . . . . .
C22 C 0.79301(15) 0.11760(16) 0.25173(10) 0.0276(3) Uani 1 1 d . . . . .
C23 C 0.22066(16) 0.04713(16) 0.11363(10) 0.0273(3) Uani 1 1 d . . . . .
C24 C 0.85099(15) -0.03126(15) 0.36260(11) 0.0263(3) Uani 1 1 d . . . . .
C25 C 0.15208(15) 0.16238(16) 0.08733(10) 0.0274(3) Uani 1 1 d . . . . .
C26 C 0.87607(15) 0.00929(16) 0.27836(11) 0.0285(3) Uani 1 1 d . . . . .
C27 C 0.20057(16) 0.50912(17) 0.90932(11) 0.0277(3) Uani 1 1 d . . . . .
C28 C 0.48319(19) 0.72182(17) 1.02017(11) 0.0340(3) Uani 1 1 d . . . . .
C29 C 0.22799(19) 0.58781(18) 1.01782(11) 0.0350(3) Uani 1 1 d . . . . .
C30 C 0.3688(2) 0.69359(18) 1.07294(11) 0.0358(3) Uani 1 1 d . . . . .
H12 H 0.2420(17) 0.4294(17) 0.3252(11) 0.020(3) Uiso 1 1 d . . . . .
H16 H -0.0493(18) 0.3912(16) 0.5415(11) 0.022(3) Uiso 1 1 d . . . . .
H21 H 0.1139(19) 0.3865(19) 0.1487(13) 0.034(4) Uiso 1 1 d . . . . .
H11 H 0.5158(18) 0.4037(17) 0.7542(11) 0.024(4) Uiso 1 1 d . . . . .
H24 H 0.908(2) -0.109(2) 0.3800(13) 0.039(4) Uiso 1 1 d . . . . .
H10 H 0.0507(18) 0.4901(17) 0.7173(12) 0.028(4) Uiso 1 1 d . . . . .
H14 H 0.7225(17) 0.0037(17) 0.4787(12) 0.026(4) Uiso 1 1 d . . . . .
H26 H 0.956(2) -0.0372(19) 0.2401(13) 0.036(4) Uiso 1 1 d . . . . .
H17 H 0.6270(18) 0.2619(18) 0.2894(12) 0.028(4) Uiso 1 1 d . . . . .
H20 H 0.3403(18) -0.0135(18) 0.2370(12) 0.029(4) Uiso 1 1 d . . . . .
H18 H 0.0809(18) 0.2993(17) 0.4137(12) 0.024(4) Uiso 1 1 d . . . . .
H23 H 0.2153(18) -0.0534(19) 0.0595(12) 0.030(4) Uiso 1 1 d . . . . .
H22 H 0.8125(19) 0.1512(19) 0.1930(13) 0.034(4) Uiso 1 1 d . . . . .
H19 H 0.535(2) 0.6651(19) 0.8726(13) 0.037(4) Uiso 1 1 d . . . . .
H25 H 0.099(2) 0.145(2) 0.0108(14) 0.041(4) Uiso 1 1 d . . . . .
H28 H 0.584(2) 0.798(2) 1.0569(14) 0.044(5) Uiso 1 1 d . . . . .
H29 H 0.146(2) 0.568(2) 1.0553(14) 0.044(5) Uiso 1 1 d . . . . .
H30 H 0.387(2) 0.750(2) 1.1500(15) 0.048(5) Uiso 1 1 d . . . . .
H27 H 0.098(2) 0.432(2) 0.8700(13) 0.039(4) Uiso 1 1 d . . . . .


_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 C3 1.4235(15) . ?
C1 C4 1.4157(15) . ?
C1 C5 1.4762(15) . ?
C2 C6 1.4883(16) . ?
C2 C19 1.3957(18) . ?
C2 C27 1.3994(17) . ?
C3 C7 1.4155(15) . ?
C3 C9 1.4223(15) . ?
C4 C13 1.4774(16) . ?
C4 C15 1.4186(16) . ?
C5 C14 1.3959(16) . ?
C5 C17 1.4013(16) . ?
C6 C10 1.4016(16) . ?
C6 C11 1.3995(15) . ?
C7 C11 1.3868(16) . ?
C7 C15 1.4722(15) . ?
N8 C9 1.1540(15) . ?
C10 C16 1.3908(17) . ?
C10 H10 0.992(15) . ?
C11 H11 0.992(14) . ?
C12 C13 1.3975(16) . ?
C12 C21 1.3920(17) . ?
C12 H12 0.974(15) . ?
C13 C20 1.3971(17) . ?
C14 C24 1.3923(17) . ?
C14 H14 0.989(15) . ?
C15 C18 1.3910(15) . ?
C16 C18 1.3913(17) . ?
C16 H16 1.000(14) . ?
C17 C22 1.3922(17) . ?
C17 H17 0.983(15) . ?
C18 H18 0.983(14) . ?
C19 C28 1.3905(18) . ?
C19 H19 0.985(17) . ?
C20 C23 1.3896(17) . ?
C20 H20 0.997(15) . ?
C21 C25 1.3865(19) . ?
C21 H21 0.979(16) . ?
C22 C26 1.389(2) . ?
C22 H22 1.000(16) . ?
C23 C25 1.3858(19) . ?
C23 H23 0.976(16) . ?
C24 C26 1.386(2) . ?
C24 H24 0.975(17) . ?
C25 H25 1.012(17) . ?
C26 H26 0.983(17) . ?
C27 C29 1.387(2) . ?
C27 H27 1.011(18) . ?
C28 C30 1.384(2) . ?
C28 H28 0.989(19) . ?
C29 C30 1.385(2) . ?
C29 H29 0.988(19) . ?
C30 H30 0.987(19) . ?

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
C3 C1 C5 124.87(10) . . ?
C4 C1 C3 107.91(10) . . ?
C4 C1 C5 127.21(10) . . ?
C19 C2 C6 119.92(10) . . ?
C19 C2 C27 118.98(12) . . ?
C27 C2 C6 121.09(11) . . ?
C7 C3 C1 109.76(10) . . ?
C7 C3 C9 122.56(10) . . ?
C9 C3 C1 127.63(10) . . ?
C1 C4 C13 127.97(10) . . ?
C1 C4 C15 108.46(10) . . ?
C15 C4 C13 123.56(10) . . ?
C14 C5 C1 120.64(10) . . ?
C14 C5 C17 118.76(11) . . ?
C17 C5 C1 120.60(10) . . ?
C10 C6 C2 116.86(10) . . ?
C11 C6 C2 117.30(10) . . ?
C11 C6 C10 125.83(11) . . ?
C3 C7 C15 105.79(9) . . ?
C11 C7 C3 125.24(10) . . ?
C11 C7 C15 128.92(10) . . ?
N8 C9 C3 176.33(12) . . ?
C6 C10 H10 114.7(9) . . ?
C16 C10 C6 130.50(11) . . ?
C16 C10 H10 114.7(9) . . ?
C6 C11 H11 116.2(8) . . ?
C7 C11 C6 129.57(11) . . ?
C7 C11 H11 114.3(8) . . ?
C13 C12 H12 120.5(8) . . ?
C21 C12 C13 120.91(12) . . ?
C21 C12 H12 118.6(8) . . ?
C12 C13 C4 119.79(10) . . ?
C20 C13 C4 121.95(11) . . ?
C20 C13 C12 118.26(11) . . ?
C5 C14 H14 119.9(9) . . ?
C24 C14 C5 120.60(11) . . ?
C24 C14 H14 119.5(9) . . ?
C4 C15 C7 107.91(9) . . ?
C18 C15 C4 125.83(11) . . ?
C18 C15 C7 125.86(10) . . ?
C10 C16 C18 129.56(11) . . ?
C10 C16 H16 115.2(8) . . ?
C18 C16 H16 115.1(8) . . ?
C5 C17 H17 120.7(9) . . ?
C22 C17 C5 120.45(12) . . ?
C22 C17 H17 118.9(9) . . ?
C15 C18 C16 128.35(11) . . ?
C15 C18 H18 116.4(9) . . ?
C16 C18 H18 115.2(9) . . ?
C2 C19 H19 118.9(10) . . ?
C28 C19 C2 120.60(13) . . ?
C28 C19 H19 120.5(10) . . ?
C13 C20 H20 119.4(9) . . ?
C23 C20 C13 120.69(12) . . ?
C23 C20 H20 119.8(9) . . ?
C12 C21 H21 119.5(9) . . ?
C25 C21 C12 120.11(12) . . ?
C25 C21 H21 120.4(9) . . ?
C17 C22 H22 118.8(9) . . ?
C26 C22 C17 120.11(12) . . ?
C26 C22 H22 121.1(9) . . ?
C20 C23 H23 118.6(9) . . ?
C25 C23 C20 120.47(12) . . ?
C25 C23 H23 121.0(9) . . ?
C14 C24 H24 120.3(10) . . ?
C26 C24 C14 120.14(12) . . ?
C26 C24 H24 119.5(10) . . ?
C21 C25 H25 119.9(10) . . ?
C23 C25 C21 119.55(12) . . ?
C23 C25 H25 120.5(10) . . ?
C22 C26 H26 121.2(10) . . ?
C24 C26 C22 119.94(12) . . ?
C24 C26 H26 118.8(10) . . ?
C2 C27 H27 120.3(10) . . ?
C29 C27 C2 120.10(13) . . ?
C29 C27 H27 119.6(10) . . ?
C19 C28 H28 118.0(10) . . ?
C30 C28 C19 119.76(14) . . ?
C30 C28 H28 122.2(10) . . ?
C27 C29 H29 119.3(11) . . ?
C30 C29 C27 120.30(13) . . ?
C30 C29 H29 120.4(10) . . ?
C28 C30 C29 120.25(13) . . ?
C28 C30 H30 119.8(11) . . ?
C29 C30 H30 119.9(11) . . ?

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
C1 C3 C7 C11 -174.61(11) . . . . ?
C1 C3 C7 C15 2.86(12) . . . . ?
C1 C4 C13 C12 -132.06(13) . . . . ?
C1 C4 C13 C20 48.35(17) . . . . ?
C1 C4 C15 C7 3.93(12) . . . . ?
C1 C4 C15 C18 -169.14(11) . . . . ?
C1 C5 C14 C24 179.13(11) . . . . ?
C1 C5 C17 C22 -179.12(11) . . . . ?
C2 C6 C10 C16 176.41(12) . . . . ?
C2 C6 C11 C7 -175.70(11) . . . . ?
C2 C19 C28 C30 -0.2(2) . . . . ?
C2 C27 C29 C30 -0.5(2) . . . . ?
C3 C1 C4 C13 179.03(11) . . . . ?
C3 C1 C4 C15 -2.17(13) . . . . ?
C3 C1 C5 C14 41.65(16) . . . . ?
C3 C1 C5 C17 -138.01(12) . . . . ?
C3 C7 C11 C6 -176.93(11) . . . . ?
C3 C7 C15 C4 -4.16(12) . . . . ?
C3 C7 C15 C18 168.91(11) . . . . ?
C4 C1 C3 C7 -0.52(13) . . . . ?
C4 C1 C3 C9 -178.06(11) . . . . ?
C4 C1 C5 C14 -139.52(12) . . . . ?
C4 C1 C5 C17 40.82(17) . . . . ?
C4 C13 C20 C23 179.95(11) . . . . ?
C4 C15 C18 C16 177.74(12) . . . . ?
C5 C1 C3 C7 178.50(10) . . . . ?
C5 C1 C3 C9 0.97(18) . . . . ?
C5 C1 C4 C13 0.04(19) . . . . ?
C5 C1 C4 C15 178.84(10) . . . . ?
C5 C14 C24 C26 0.31(18) . . . . ?
C5 C17 C22 C26 -0.33(18) . . . . ?
C6 C2 C19 C28 178.88(12) . . . . ?
C6 C2 C27 C29 -178.51(11) . . . . ?
C6 C10 C16 C18 -5.1(2) . . . . ?
C7 C15 C18 C16 5.9(2) . . . . ?
C9 C3 C7 C11 3.08(18) . . . . ?
C9 C3 C7 C15 -179.45(10) . . . . ?
C10 C6 C11 C7 5.4(2) . . . . ?
C10 C16 C18 C15 5.7(2) . . . . ?
C11 C6 C10 C16 -4.7(2) . . . . ?
C11 C7 C15 C4 173.19(11) . . . . ?
C11 C7 C15 C18 -13.74(19) . . . . ?
C12 C13 C20 C23 0.36(17) . . . . ?
C12 C21 C25 C23 0.48(18) . . . . ?
C13 C4 C15 C7 -177.20(10) . . . . ?
C13 C4 C15 C18 9.72(18) . . . . ?
C13 C12 C21 C25 -0.78(18) . . . . ?
C13 C20 C23 C25 -0.66(19) . . . . ?
C14 C5 C17 C22 1.21(17) . . . . ?
C14 C24 C26 C22 0.59(19) . . . . ?
C15 C4 C13 C12 49.30(16) . . . . ?
C15 C4 C13 C20 -130.28(13) . . . . ?
C15 C7 C11 C6 6.2(2) . . . . ?
C17 C5 C14 C24 -1.20(17) . . . . ?
C17 C22 C26 C24 -0.57(19) . . . . ?
C19 C2 C6 C10 -134.96(12) . . . . ?
C19 C2 C6 C11 46.07(16) . . . . ?
C19 C2 C27 C29 0.48(19) . . . . ?
C19 C28 C30 C29 0.3(2) . . . . ?
C20 C23 C25 C21 0.23(19) . . . . ?
C21 C12 C13 C4 -179.25(10) . . . . ?
C21 C12 C13 C20 0.35(17) . . . . ?
C27 C2 C6 C10 44.02(16) . . . . ?
C27 C2 C6 C11 -134.94(12) . . . . ?
C27 C2 C19 C28 -0.12(19) . . . . ?
C27 C29 C30 C28 0.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_d8v1275_0ma
_database_code_depnum_ccdc_archive 'CCDC 1441531'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
_audit_creation_date             2015-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         C28H31NSi
_chemical_formula_sum            C28H31NSi
_chemical_formula_weight         409.6456
_chemical_melting_point          ?
_exptl_crystal_description       plade
_exptl_crystal_colour            'drak green'
_diffrn_ambient_temperature      122
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.8828(6)
_cell_length_b                   19.5599(18)
_cell_length_c                   15.6723(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.621(3)
_cell_angle_gamma                90
_cell_volume                     2382.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5519
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0687 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.9253.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19886
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.465
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3277
_reflns_number_total             4215
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1301
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.86681(6) 0.15657(2) 0.86872(3) 0.01519(17) Uani 1 1 d . . . . .
C2 C 0.8033(2) 0.15594(10) 0.74770(13) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.2601(2) 0.36940(10) 0.95414(12) 0.0196(4) Uani 1 1 d . . . . .
C4 C 0.5910(2) 0.41936(9) 1.08103(12) 0.0157(4) Uani 1 1 d . . . . .
C5 C 0.5646(2) 0.32223(9) 0.97402(12) 0.0164(4) Uani 1 1 d . . . . .
C6 C 0.4185(2) 0.50318(9) 1.12520(12) 0.0161(4) Uani 1 1 d . . . . .
C7 C 0.6628(2) 0.26921(9) 0.94077(12) 0.0183(4) Uani 1 1 d . . . . .
C8 C 0.2706(2) 0.42326(9) 1.01261(12) 0.0175(4) Uani 1 1 d . . . . .
C9 C 1.0996(2) 0.18311(10) 0.89692(13) 0.0207(4) Uani 1 1 d . . . . .
C10 C 0.4134(2) 0.44684(9) 1.06822(12) 0.0146(4) Uani 1 1 d . . . . .
C11 C 0.6899(2) 0.46052(9) 1.14317(12) 0.0180(4) Uani 1 1 d . . . . .
C12 C 0.6534(2) 0.56573(9) 1.23444(12) 0.0190(4) Uani 1 1 d . . . . .
C13 C 0.5883(2) 0.51230(9) 1.17129(12) 0.0162(4) Uani 1 1 d . . . . .
C14 C 0.6530(2) 0.36426(9) 1.03918(12) 0.0172(4) Uani 1 1 d . . . . .
C15 C 0.3888(2) 0.32576(9) 0.93699(13) 0.0190(4) Uani 1 1 d . . . . .
C16 C 0.6153(3) 0.66699(11) 1.31786(15) 0.0328(5) Uani 1 1 d . . . . .
C17 C 0.2659(3) 0.54112(10) 1.13017(13) 0.0215(4) Uani 1 1 d . . . . .
C18 C 0.7420(2) 0.22409(9) 0.91216(12) 0.0201(4) Uani 1 1 d . . . . .
C19 C 0.8256(3) 0.07312(10) 0.92211(13) 0.0237(4) Uani 1 1 d . . . . .
N20 N 0.1372(2) 0.56890(10) 1.13010(12) 0.0346(5) Uani 1 1 d . . . . .
C21 C 0.5486(3) 0.61687(10) 1.25949(14) 0.0285(5) Uani 1 1 d . . . . .
C22 C 0.8881(4) 0.01181(11) 0.87450(18) 0.0370(6) Uani 1 1 d . . . . .
C23 C 0.6413(3) 0.06183(13) 0.93629(18) 0.0380(6) Uani 1 1 d . . . . .
C24 C 0.7881(3) 0.66765(12) 1.35263(15) 0.0378(6) Uani 1 1 d . . . . .
C25 C 0.6151(3) 0.13618(14) 0.71660(16) 0.0335(5) Uani 1 1 d . . . . .
C26 C 0.8275(3) 0.56751(12) 1.27029(15) 0.0333(5) Uani 1 1 d . . . . .
C27 C 0.8446(3) 0.22390(13) 0.70798(16) 0.0381(6) Uani 1 1 d . . . . .
C28 C 1.2200(3) 0.14476(17) 0.8465(2) 0.0529(8) Uani 1 1 d . . . . .
C29 C 1.1667(4) 0.18160(16) 0.99332(17) 0.0458(7) Uani 1 1 d . . . . .
C30 C 0.8936(3) 0.61763(13) 1.32839(17) 0.0441(6) Uani 1 1 d . . . . .
H28A H 1.225(3) 0.0961(14) 0.8657(18) 0.054(8) Uiso 1 1 d . . . . .
H28B H 1.177(4) 0.1490(17) 0.778(2) 0.088(11) Uiso 1 1 d . . . . .
H29A H 1.170(3) 0.1348(15) 1.0162(17) 0.049(7) Uiso 1 1 d . . . . .
H29B H 1.093(4) 0.2106(17) 1.025(2) 0.087(12) Uiso 1 1 d . . . . .
H27A H 0.778(3) 0.2632(12) 0.7290(15) 0.039(7) Uiso 1 1 d . . . . .
H22A H 0.815(3) 0.0070(12) 0.8169(17) 0.038(7) Uiso 1 1 d . . . . .
H11 H 0.810(3) 0.4551(10) 1.1621(13) 0.022(5) Uiso 1 1 d . . . . .
H22B H 1.018(4) 0.0184(14) 0.8701(18) 0.063(9) Uiso 1 1 d . . . . .
H2 H 0.871(3) 0.1225(11) 0.7293(14) 0.029(6) Uiso 1 1 d . . . . .
H14 H 0.772(3) 0.3542(9) 1.0564(12) 0.014(5) Uiso 1 1 d . . . . .
H3 H 0.140(3) 0.3608(10) 0.9195(13) 0.018(5) Uiso 1 1 d . . . . .
H8 H 0.162(2) 0.4484(9) 1.0150(12) 0.013(5) Uiso 1 1 d . . . . .
H9 H 1.099(3) 0.2314(11) 0.8770(13) 0.025(5) Uiso 1 1 d . . . . .
H15 H 0.355(3) 0.2917(11) 0.8932(14) 0.023(5) Uiso 1 1 d . . . . .
H25A H 0.584(4) 0.0862(15) 0.7377(18) 0.061(8) Uiso 1 1 d . . . . .
H21 H 0.432(3) 0.6173(12) 1.2377(15) 0.039(7) Uiso 1 1 d . . . . .
H25B H 0.537(3) 0.1706(13) 0.7386(17) 0.047(7) Uiso 1 1 d . . . . .
H27B H 0.966(4) 0.2335(14) 0.7213(18) 0.058(8) Uiso 1 1 d . . . . .
H19 H 0.900(3) 0.0754(12) 0.9820(17) 0.046(7) Uiso 1 1 d . . . . .
H23A H 0.563(4) 0.0562(15) 0.875(2) 0.064(9) Uiso 1 1 d . . . . .
H16 H 0.535(3) 0.7023(13) 1.3305(16) 0.043(7) Uiso 1 1 d . . . . .
H24 H 0.829(3) 0.7037(12) 1.3932(16) 0.042(7) Uiso 1 1 d . . . . .
H27C H 0.810(3) 0.2220(12) 0.6437(17) 0.041(7) Uiso 1 1 d . . . . .
H25C H 0.587(3) 0.1364(12) 0.6532(17) 0.038(6) Uiso 1 1 d . . . . .
H29C H 1.292(3) 0.2003(12) 1.0113(15) 0.043(7) Uiso 1 1 d . . . . .
H26 H 0.900(3) 0.5345(13) 1.2567(16) 0.040(7) Uiso 1 1 d . . . . .
H22C H 0.875(3) -0.0321(13) 0.9066(16) 0.039(6) Uiso 1 1 d . . . . .
H28C H 1.339(3) 0.1639(12) 0.8614(15) 0.044(7) Uiso 1 1 d . . . . .
H30 H 1.007(4) 0.6149(13) 1.3535(17) 0.054(8) Uiso 1 1 d . . . . .
H23B H 0.601(3) 0.1028(14) 0.9701(17) 0.055(8) Uiso 1 1 d . . . . .
H23C H 0.633(3) 0.0180(14) 0.9709(17) 0.051(7) Uiso 1 1 d . . . . .


_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
Si1 C2 1.879(2) . ?
Si1 C9 1.8870(19) . ?
Si1 C18 1.8437(19) . ?
Si1 C19 1.887(2) . ?
C2 C25 1.532(3) . ?
C2 C27 1.526(3) . ?
C2 H2 0.92(2) . ?
C3 C8 1.390(3) . ?
C3 C15 1.386(3) . ?
C3 H3 1.02(2) . ?
C4 C10 1.481(2) . ?
C4 C11 1.397(3) . ?
C4 C14 1.392(3) . ?
C5 C7 1.443(3) . ?
C5 C14 1.402(3) . ?
C5 C15 1.412(3) . ?
C6 C10 1.415(3) . ?
C6 C13 1.422(3) . ?
C6 C17 1.427(3) . ?
C7 C18 1.210(3) . ?
C8 C10 1.383(3) . ?
C8 H8 0.991(19) . ?
C9 C28 1.529(3) . ?
C9 C29 1.515(3) . ?
C9 H9 0.99(2) . ?
C11 C13 1.407(3) . ?
C11 H11 0.95(2) . ?
C12 C13 1.472(3) . ?
C12 C21 1.395(3) . ?
C12 C26 1.394(3) . ?
C14 H14 0.955(19) . ?
C15 H15 0.96(2) . ?
C16 C21 1.383(3) . ?
C16 C24 1.380(3) . ?
C16 H16 0.98(3) . ?
C17 N20 1.151(3) . ?
C19 C22 1.536(3) . ?
C19 C23 1.522(3) . ?
C19 H19 1.02(3) . ?
C21 H21 0.92(2) . ?
C22 H22A 0.99(3) . ?
C22 H22B 1.04(3) . ?
C22 H22C 1.01(2) . ?
C23 H23A 1.06(3) . ?
C23 H23B 1.04(3) . ?
C23 H23C 1.02(3) . ?
C24 C30 1.378(3) . ?
C24 H24 0.97(2) . ?
C25 H25A 1.07(3) . ?
C25 H25B 1.01(3) . ?
C25 H25C 0.98(2) . ?
C26 C30 1.379(3) . ?
C26 H26 0.91(3) . ?
C27 H27A 1.02(2) . ?
C27 H27B 0.97(3) . ?
C27 H27C 1.00(3) . ?
C28 H28A 1.00(3) . ?
C28 H28B 1.07(4) . ?
C28 H28C 1.00(3) . ?
C29 H29A 0.98(3) . ?
C29 H29B 1.00(3) . ?
C29 H29C 1.05(2) . ?
C30 H30 0.92(3) . ?

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 Si1 C9 108.84(9) . . ?
C2 Si1 C19 113.91(9) . . ?
C9 Si1 C19 111.53(9) . . ?
C18 Si1 C2 107.98(9) . . ?
C18 Si1 C9 105.93(9) . . ?
C18 Si1 C19 108.29(9) . . ?
Si1 C2 H2 104.5(13) . . ?
C25 C2 Si1 113.80(14) . . ?
C25 C2 H2 107.5(13) . . ?
C27 C2 Si1 111.54(15) . . ?
C27 C2 C25 110.58(19) . . ?
C27 C2 H2 108.5(13) . . ?
C8 C3 H3 115.1(11) . . ?
C15 C3 C8 129.02(18) . . ?
C15 C3 H3 115.9(11) . . ?
C11 C4 C10 106.85(15) . . ?
C14 C4 C10 127.96(17) . . ?
C14 C4 C11 125.17(17) . . ?
C14 C5 C7 116.94(16) . . ?
C14 C5 C15 127.22(17) . . ?
C15 C5 C7 115.84(16) . . ?
C10 C6 C13 110.05(15) . . ?
C10 C6 C17 120.32(17) . . ?
C13 C6 C17 129.63(17) . . ?
C18 C7 C5 178.6(2) . . ?
C3 C8 H8 116.3(11) . . ?
C10 C8 C3 128.41(17) . . ?
C10 C8 H8 115.3(11) . . ?
Si1 C9 H9 103.4(11) . . ?
C28 C9 Si1 114.02(15) . . ?
C28 C9 H9 106.0(12) . . ?
C29 C9 Si1 113.07(15) . . ?
C29 C9 C28 111.2(2) . . ?
C29 C9 H9 108.3(12) . . ?
C6 C10 C4 105.72(15) . . ?
C8 C10 C4 128.01(16) . . ?
C8 C10 C6 126.27(16) . . ?
C4 C11 C13 110.66(17) . . ?
C4 C11 H11 124.4(12) . . ?
C13 C11 H11 124.9(12) . . ?
C21 C12 C13 122.84(18) . . ?
C26 C12 C13 119.87(17) . . ?
C26 C12 C21 117.27(18) . . ?
C6 C13 C12 128.57(16) . . ?
C11 C13 C6 106.71(16) . . ?
C11 C13 C12 124.69(17) . . ?
C4 C14 C5 128.78(17) . . ?
C4 C14 H14 115.7(11) . . ?
C5 C14 H14 115.5(11) . . ?
C3 C15 C5 130.57(19) . . ?
C3 C15 H15 116.0(12) . . ?
C5 C15 H15 113.4(12) . . ?
C21 C16 H16 116.5(15) . . ?
C24 C16 C21 120.6(2) . . ?
C24 C16 H16 122.8(14) . . ?
N20 C17 C6 175.5(2) . . ?
C7 C18 Si1 178.75(17) . . ?
Si1 C19 H19 104.8(14) . . ?
C22 C19 Si1 111.52(15) . . ?
C22 C19 H19 107.5(14) . . ?
C23 C19 Si1 115.44(16) . . ?
C23 C19 C22 110.43(19) . . ?
C23 C19 H19 106.6(14) . . ?
C12 C21 H21 120.1(15) . . ?
C16 C21 C12 121.1(2) . . ?
C16 C21 H21 118.8(15) . . ?
C19 C22 H22A 109.4(14) . . ?
C19 C22 H22B 109.5(16) . . ?
C19 C22 H22C 110.7(14) . . ?
H22A C22 H22B 112(2) . . ?
H22A C22 H22C 106.3(19) . . ?
H22B C22 H22C 109(2) . . ?
C19 C23 H23A 108.0(16) . . ?
C19 C23 H23B 110.1(14) . . ?
C19 C23 H23C 110.2(14) . . ?
H23A C23 H23B 111(2) . . ?
H23A C23 H23C 108(2) . . ?
H23B C23 H23C 109(2) . . ?
C16 C24 H24 117.9(14) . . ?
C30 C24 C16 119.1(2) . . ?
C30 C24 H24 123.1(14) . . ?
C2 C25 H25A 113.0(15) . . ?
C2 C25 H25B 109.7(14) . . ?
C2 C25 H25C 111.6(14) . . ?
H25A C25 H25B 108(2) . . ?
H25A C25 H25C 107(2) . . ?
H25B C25 H25C 107.0(19) . . ?
C12 C26 H26 120.0(16) . . ?
C30 C26 C12 121.4(2) . . ?
C30 C26 H26 118.5(16) . . ?
C2 C27 H27A 111.6(13) . . ?
C2 C27 H27B 110.8(17) . . ?
C2 C27 H27C 109.8(14) . . ?
H27A C27 H27B 109(2) . . ?
H27A C27 H27C 106.6(18) . . ?
H27B C27 H27C 109(2) . . ?
C9 C28 H28A 108.2(17) . . ?
C9 C28 H28B 111.1(18) . . ?
C9 C28 H28C 109.7(14) . . ?
H28A C28 H28B 111(2) . . ?
H28A C28 H28C 107(2) . . ?
H28B C28 H28C 109(2) . . ?
C9 C29 H29A 111.5(15) . . ?
C9 C29 H29B 111(2) . . ?
C9 C29 H29C 114.6(13) . . ?
H29A C29 H29B 109(2) . . ?
H29A C29 H29C 105.1(19) . . ?
H29B C29 H29C 105(2) . . ?
C24 C30 C26 120.5(2) . . ?
C24 C30 H30 120.9(17) . . ?
C26 C30 H30 118.4(17) . . ?

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
C2 Si1 C9 C28 -48.5(2) . . . . ?
C2 Si1 C9 C29 -176.91(18) . . . . ?
C2 Si1 C19 C22 45.98(19) . . . . ?
C2 Si1 C19 C23 -81.10(19) . . . . ?
C3 C8 C10 C4 -1.7(3) . . . . ?
C3 C8 C10 C6 178.30(18) . . . . ?
C4 C11 C13 C6 0.2(2) . . . . ?
C4 C11 C13 C12 -177.99(16) . . . . ?
C7 C5 C14 C4 178.73(18) . . . . ?
C7 C5 C15 C3 179.44(19) . . . . ?
C8 C3 C15 C5 1.3(3) . . . . ?
C9 Si1 C2 C25 -179.08(15) . . . . ?
C9 Si1 C2 C27 -53.12(18) . . . . ?
C9 Si1 C19 C22 -77.70(18) . . . . ?
C9 Si1 C19 C23 155.21(16) . . . . ?
C10 C4 C11 C13 0.2(2) . . . . ?
C10 C4 C14 C5 1.3(3) . . . . ?
C10 C6 C13 C11 -0.5(2) . . . . ?
C10 C6 C13 C12 177.58(17) . . . . ?
C11 C4 C10 C6 -0.49(19) . . . . ?
C11 C4 C10 C8 179.48(18) . . . . ?
C11 C4 C14 C5 -177.25(19) . . . . ?
C12 C26 C30 C24 0.0(4) . . . . ?
C13 C6 C10 C4 0.6(2) . . . . ?
C13 C6 C10 C8 -179.33(17) . . . . ?
C13 C12 C21 C16 -178.77(19) . . . . ?
C13 C12 C26 C30 178.7(2) . . . . ?
C14 C4 C10 C6 -179.24(18) . . . . ?
C14 C4 C10 C8 0.7(3) . . . . ?
C14 C4 C11 C13 178.96(17) . . . . ?
C14 C5 C15 C3 -0.4(3) . . . . ?
C15 C3 C8 C10 0.2(3) . . . . ?
C15 C5 C14 C4 -1.4(3) . . . . ?
C16 C24 C30 C26 -0.1(4) . . . . ?
C17 C6 C10 C4 -179.01(16) . . . . ?
C17 C6 C10 C8 1.0(3) . . . . ?
C17 C6 C13 C11 179.06(19) . . . . ?
C17 C6 C13 C12 -2.8(3) . . . . ?
C18 Si1 C2 C25 -64.52(17) . . . . ?
C18 Si1 C2 C27 61.43(17) . . . . ?
C18 Si1 C9 C28 -164.4(2) . . . . ?
C18 Si1 C9 C29 67.2(2) . . . . ?
C18 Si1 C19 C22 166.12(16) . . . . ?
C18 Si1 C19 C23 39.04(19) . . . . ?
C19 Si1 C2 C25 55.79(18) . . . . ?
C19 Si1 C2 C27 -178.25(16) . . . . ?
C19 Si1 C9 C28 78.0(2) . . . . ?
C19 Si1 C9 C29 -50.4(2) . . . . ?
C21 C12 C13 C6 1.1(3) . . . . ?
C21 C12 C13 C11 178.91(19) . . . . ?
C21 C12 C26 C30 0.2(3) . . . . ?
C21 C16 C24 C30 0.0(4) . . . . ?
C24 C16 C21 C12 0.2(3) . . . . ?
C26 C12 C13 C6 -177.4(2) . . . . ?
C26 C12 C13 C11 0.4(3) . . . . ?
C26 C12 C21 C16 -0.3(3) . . . . ?

