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

####################################################################### 
# 
# 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_ma0401s
_database_code_depnum_ccdc_archive 'CCDC 1059372'
_audit_update_record             
;
2015-04-13 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H44 B2 N2 O2'
_chemical_formula_sum            'C35 H44 B2 N2 O2'
_chemical_formula_weight         546.34

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   12.8272(10)
_cell_length_b                   21.1220(16)
_cell_length_c                   14.0969(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.3920(10)
_cell_angle_gamma                90
_cell_volume                     3812.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.3

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.057
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   'SADABS-2014/6 (Bruker,2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed X-Ray tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40253
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.590
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9480
_reflns_number_gt                7188
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART APEX II (Bruker, 2013)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2013)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²+0.5139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9480
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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_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 0.85458(15) 0.66560(7) 0.33426(11) 0.0416(4) Uani 1 1 d . . . . .
H1A H 0.8752 0.7103 0.3343 0.062 Uiso 1 1 calc R U . . .
H1B H 0.8966 0.6429 0.3836 0.062 Uiso 1 1 calc R U . . .
H1C H 0.7805 0.6623 0.3470 0.062 Uiso 1 1 calc R U . . .
C2 C 0.94133(16) 0.70270(9) -0.00246(14) 0.0543(5) Uani 1 1 d . . . . .
H2A H 0.9476 0.7453 0.0249 0.081 Uiso 1 1 calc R U . . .
H2B H 0.8863 0.7025 -0.0538 0.081 Uiso 1 1 calc R U . . .
H2C H 1.0079 0.6904 -0.0279 0.081 Uiso 1 1 calc R U . . .
C3 C 0.91815(14) 0.56614(9) -0.04518(11) 0.0435(4) Uani 1 1 d . . . . .
H3A H 0.9049 0.5204 -0.0461 0.065 Uiso 1 1 calc R U . . .
H3B H 0.9899 0.5743 -0.0623 0.065 Uiso 1 1 calc R U . . .
H3C H 0.8692 0.5872 -0.0910 0.065 Uiso 1 1 calc R U . . .
C4 C 0.87223(11) 0.63688(6) 0.23848(10) 0.0287(3) Uani 1 1 d . . . . .
C5 C 0.89774(12) 0.67704(7) 0.16491(11) 0.0344(3) Uani 1 1 d . . . . .
H5 H 0.9045 0.7210 0.1781 0.041 Uiso 1 1 calc R U . . .
C6 C 0.91381(11) 0.65637(7) 0.07357(11) 0.0344(3) Uani 1 1 d . . . . .
C7 C 0.90350(11) 0.59157(7) 0.05279(10) 0.0305(3) Uani 1 1 d . . . . .
C8 C 0.87953(10) 0.55112(6) 0.12673(9) 0.0266(3) Uani 1 1 d . . . . .
H8 H 0.8735 0.5072 0.1132 0.032 Uiso 1 1 calc R U . . .
C9 C 0.86376(10) 0.57111(6) 0.21948(9) 0.0242(3) Uani 1 1 d . . . . .
B1 B 0.83798(12) 0.51918(7) 0.29428(10) 0.0249(3) Uani 1 1 d . . . . .
C10 C 0.63170(13) 0.46869(8) 0.20878(14) 0.0460(4) Uani 1 1 d . . . . .
H10A H 0.6862 0.5006 0.2020 0.069 Uiso 1 1 calc R U . . .
H10B H 0.5687 0.4891 0.2303 0.069 Uiso 1 1 calc R U . . .
H10C H 0.6155 0.4481 0.1474 0.069 Uiso 1 1 calc R U . . .
C11 C 0.58926(13) 0.37344(8) 0.29151(13) 0.0449(4) Uani 1 1 d . . . . .
H11A H 0.5815 0.3467 0.2347 0.067 Uiso 1 1 calc R U . . .
H11B H 0.5224 0.3939 0.3023 0.067 Uiso 1 1 calc R U . . .
H11C H 0.6108 0.3473 0.3467 0.067 Uiso 1 1 calc R U . . .
N1 N 0.66816(9) 0.42168(6) 0.27795(9) 0.0332(3) Uani 1 1 d . . . . .
C12 C 0.77362(11) 0.40051(6) 0.27291(9) 0.0280(3) Uani 1 1 d . . . . .
C13 C 0.79602(12) 0.33620(7) 0.26838(11) 0.0351(3) Uani 1 1 d . . . . .
H13 H 0.7411 0.3060 0.2670 0.042 Uiso 1 1 calc R U . . .
C14 C 0.90016(13) 0.31617(7) 0.26585(12) 0.0397(4) Uani 1 1 d . . . . .
H14 H 0.9156 0.2722 0.2648 0.048 Uiso 1 1 calc R U . . .
C15 C 0.98048(12) 0.35966(7) 0.26489(11) 0.0374(3) Uani 1 1 d . . . . .
H15 H 1.0507 0.3459 0.2614 0.045 Uiso 1 1 calc R U . . .
C16 C 0.95709(11) 0.42375(7) 0.26913(10) 0.0318(3) Uani 1 1 d . . . . .
H16 H 1.0125 0.4536 0.2685 0.038 Uiso 1 1 calc R U . . .
C17 C 0.85449(11) 0.44597(6) 0.27436(9) 0.0266(3) Uani 1 1 d . . . . .
O1 O 0.81067(9) 0.53852(4) 0.38094(7) 0.0351(2) Uani 1 1 d . . . . .
C18 C 0.79521(15) 0.49410(7) 0.45501(10) 0.0404(4) Uani 1 1 d . . . . .
H18A H 0.7327 0.4677 0.4395 0.049 Uiso 1 1 calc R U . . .
H18B H 0.8567 0.4661 0.4651 0.049 Uiso 1 1 calc R U . . .
O2 O 0.78135(8) 0.53145(5) 0.53656(7) 0.0338(2) Uani 1 1 d . . . . .
B2 B 0.71675(12) 0.51504(7) 0.60571(10) 0.0244(3) Uani 1 1 d . . . . .
C19 C 0.75305(13) 0.66179(7) 0.59091(10) 0.0348(3) Uani 1 1 d . . . . .
H19A H 0.7486 0.7079 0.5978 0.052 Uiso 1 1 calc R U . . .
H19B H 0.7072 0.6481 0.5367 0.052 Uiso 1 1 calc R U . . .
H19C H 0.8252 0.6498 0.5803 0.052 Uiso 1 1 calc R U . . .
C20 C 0.65189(15) 0.68825(8) 0.92635(12) 0.0451(4) Uani 1 1 d . . . . .
H20A H 0.6700 0.7316 0.9088 0.068 Uiso 1 1 calc R U . . .
H20B H 0.6956 0.6752 0.9823 0.068 Uiso 1 1 calc R U . . .
H20C H 0.5782 0.6866 0.9410 0.068 Uiso 1 1 calc R U . . .
C21 C 0.62183(13) 0.54986(8) 0.94477(10) 0.0387(4) Uani 1 1 d . . . . .
H21A H 0.6079 0.5046 0.9351 0.058 Uiso 1 1 calc R U . . .
H21B H 0.5584 0.5709 0.9642 0.058 Uiso 1 1 calc R U . . .
H21C H 0.6779 0.5553 0.9944 0.058 Uiso 1 1 calc R U . . .
C22 C 0.71928(10) 0.63026(6) 0.68046(9) 0.0252(3) Uani 1 1 d . . . . .
C23 C 0.70169(11) 0.66804(6) 0.75886(10) 0.0295(3) Uani 1 1 d . . . . .
H23 H 0.7118 0.7124 0.7535 0.035 Uiso 1 1 calc R U . . .
C24 C 0.67008(11) 0.64421(7) 0.84473(10) 0.0308(3) Uani 1 1 d . . . . .
C25 C 0.65460(10) 0.57878(6) 0.85316(9) 0.0275(3) Uani 1 1 d . . . . .
C26 C 0.67047(10) 0.54096(6) 0.77440(9) 0.0247(3) Uani 1 1 d . . . . .
H26 H 0.6587 0.4967 0.7798 0.030 Uiso 1 1 calc R U . . .
C27 C 0.70272(10) 0.56409(6) 0.68750(9) 0.0226(3) Uani 1 1 d . . . . .
C28 C 0.84659(17) 0.32450(9) 0.55163(15) 0.0585(5) Uani 1 1 d . . . . .
H28A H 0.8367 0.2900 0.5967 0.088 Uiso 1 1 calc R U . . .
H28B H 0.9213 0.3301 0.5432 0.088 Uiso 1 1 calc R U . . .
H28C H 0.8106 0.3142 0.4903 0.088 Uiso 1 1 calc R U . . .
C29 C 0.86954(14) 0.41236(9) 0.66228(13) 0.0477(4) Uani 1 1 d . . . . .
H29A H 0.8275 0.4413 0.6987 0.072 Uiso 1 1 calc R U . . .
H29B H 0.9252 0.4362 0.6337 0.072 Uiso 1 1 calc R U . . .
H29C H 0.9005 0.3798 0.7046 0.072 Uiso 1 1 calc R U . . .
C30 C 0.69460(11) 0.39051(6) 0.58576(9) 0.0287(3) Uani 1 1 d . . . . .
N2 N 0.80382(11) 0.38270(6) 0.58821(10) 0.0389(3) Uani 1 1 d . . . . .
C31 C 0.62774(15) 0.33948(7) 0.56561(12) 0.0434(4) Uani 1 1 d . . . . .
H31 H 0.6559 0.2987 0.5545 0.052 Uiso 1 1 calc R U . . .
C32 C 0.52048(15) 0.34798(8) 0.56168(13) 0.0489(4) Uani 1 1 d . . . . .
H32 H 0.4759 0.3130 0.5465 0.059 Uiso 1 1 calc R U . . .
C33 C 0.47723(13) 0.40628(8) 0.57943(12) 0.0430(4) Uani 1 1 d . . . . .
H33 H 0.4036 0.4115 0.5781 0.052 Uiso 1 1 calc R U . . .
C34 C 0.54320(12) 0.45680(7) 0.59908(10) 0.0328(3) Uani 1 1 d . . . . .
H34 H 0.5136 0.4969 0.6122 0.039 Uiso 1 1 calc R U . . .
C35 C 0.65242(11) 0.45137(6) 0.60047(9) 0.0270(3) 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
C1 C4 1.510(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C6 1.509(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C7 1.504(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.3938(19) . ?
C4 C9 1.4176(18) . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(2) . ?
C7 C8 1.3961(18) . ?
C8 C9 1.4001(18) . ?
C8 H8 0.9500 . ?
C9 B1 1.5702(18) . ?
B1 O1 1.3537(17) . ?
B1 C17 1.5880(19) . ?
C10 N1 1.450(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.4567(19) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N1 C12 1.4306(18) . ?
C12 C13 1.3906(19) . ?
C12 C17 1.4129(19) . ?
C13 C14 1.404(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.4033(19) . ?
C16 H16 0.9500 . ?
O1 C18 1.4264(16) . ?
C18 O2 1.4142(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O2 B2 1.3611(17) . ?
B2 C27 1.5683(18) . ?
B2 C35 1.5773(19) . ?
C19 C22 1.5131(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C24 1.5084(19) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.5106(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.3924(18) . ?
C22 C27 1.4179(17) . ?
C23 C24 1.393(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(2) . ?
C25 C26 1.3926(17) . ?
C26 C27 1.4038(17) . ?
C26 H26 0.9500 . ?
C28 N2 1.453(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N2 1.445(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.396(2) . ?
C30 N2 1.409(2) . ?
C30 C35 1.4149(18) . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.405(2) . ?
C34 H34 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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C2 H2A 109.5 . . ?
C6 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C6 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C3 H3A 109.5 . . ?
C7 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C7 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 118.34(12) . . ?
C5 C4 C1 118.37(12) . . ?
C9 C4 C1 123.29(12) . . ?
C6 C5 C4 123.62(13) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C7 118.90(12) . . ?
C5 C6 C2 120.63(14) . . ?
C7 C6 C2 120.47(15) . . ?
C8 C7 C6 117.58(13) . . ?
C8 C7 C3 120.80(13) . . ?
C6 C7 C3 121.62(13) . . ?
C7 C8 C9 124.26(12) . . ?
C7 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
C8 C9 C4 117.28(11) . . ?
C8 C9 B1 117.66(11) . . ?
C4 C9 B1 125.06(11) . . ?
O1 B1 C9 118.11(11) . . ?
O1 B1 C17 119.85(11) . . ?
C9 B1 C17 121.73(11) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 N1 C10 116.68(12) . . ?
C12 N1 C11 117.01(12) . . ?
C10 N1 C11 111.62(13) . . ?
C13 C12 C17 120.73(13) . . ?
C13 C12 N1 120.41(13) . . ?
C17 C12 N1 118.84(12) . . ?
C12 C13 C14 119.67(14) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.77(14) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.00(14) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 122.28(14) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C12 117.51(12) . . ?
C16 C17 B1 118.05(12) . . ?
C12 C17 B1 123.98(12) . . ?
B1 O1 C18 121.11(11) . . ?
O2 C18 O1 104.93(11) . . ?
O2 C18 H18A 110.8 . . ?
O1 C18 H18A 110.8 . . ?
O2 C18 H18B 110.8 . . ?
O1 C18 H18B 110.8 . . ?
H18A C18 H18B 108.8 . . ?
B2 O2 C18 123.45(11) . . ?
O2 B2 C27 117.35(11) . . ?
O2 B2 C35 121.51(11) . . ?
C27 B2 C35 121.01(11) . . ?
C22 C19 H19A 109.5 . . ?
C22 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C22 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C20 H20A 109.5 . . ?
C24 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C24 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 H21A 109.5 . . ?
C25 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C25 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.51(12) . . ?
C23 C22 C19 118.54(12) . . ?
C27 C22 C19 122.94(11) . . ?
C22 C23 C24 123.49(12) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 118.66(12) . . ?
C23 C24 C20 120.41(13) . . ?
C25 C24 C20 120.93(13) . . ?
C26 C25 C24 118.02(12) . . ?
C26 C25 C21 120.72(12) . . ?
C24 C25 C21 121.26(12) . . ?
C25 C26 C27 124.09(12) . . ?
C25 C26 H26 118.0 . . ?
C27 C26 H26 118.0 . . ?
C26 C27 C22 117.21(11) . . ?
C26 C27 B2 117.65(11) . . ?
C22 C27 B2 125.13(11) . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N2 120.84(13) . . ?
C31 C30 C35 119.71(14) . . ?
N2 C30 C35 119.41(12) . . ?
C30 N2 C29 120.24(13) . . ?
C30 N2 C28 119.08(14) . . ?
C29 N2 C28 113.99(14) . . ?
C32 C31 C30 120.32(15) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 121.16(15) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 118.57(16) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C33 C34 C35 122.62(14) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C30 117.51(12) . . ?
C34 C35 B2 116.72(12) . . ?
C30 C35 B2 125.31(12) . . ?

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
C9 C4 C5 C6 1.0(2) . . . . ?
C1 C4 C5 C6 -178.74(14) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
C4 C5 C6 C2 -179.95(15) . . . . ?
C5 C6 C7 C8 -1.3(2) . . . . ?
C2 C6 C7 C8 179.02(14) . . . . ?
C5 C6 C7 C3 178.99(14) . . . . ?
C2 C6 C7 C3 -0.7(2) . . . . ?
C6 C7 C8 C9 0.9(2) . . . . ?
C3 C7 C8 C9 -179.37(13) . . . . ?
C7 C8 C9 C4 0.4(2) . . . . ?
C7 C8 C9 B1 -179.64(13) . . . . ?
C5 C4 C9 C8 -1.37(19) . . . . ?
C1 C4 C9 C8 178.37(13) . . . . ?
C5 C4 C9 B1 178.71(13) . . . . ?
C1 C4 C9 B1 -1.6(2) . . . . ?
C8 C9 B1 O1 -172.45(12) . . . . ?
C4 C9 B1 O1 7.5(2) . . . . ?
C8 C9 B1 C17 13.95(19) . . . . ?
C4 C9 B1 C17 -166.13(13) . . . . ?
C10 N1 C12 C13 -127.60(15) . . . . ?
C11 N1 C12 C13 8.38(19) . . . . ?
C10 N1 C12 C17 53.54(18) . . . . ?
C11 N1 C12 C17 -170.49(13) . . . . ?
C17 C12 C13 C14 0.4(2) . . . . ?
N1 C12 C13 C14 -178.43(13) . . . . ?
C12 C13 C14 C15 -2.0(2) . . . . ?
C13 C14 C15 C16 1.8(2) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
C15 C16 C17 C12 -1.5(2) . . . . ?
C15 C16 C17 B1 171.09(13) . . . . ?
C13 C12 C17 C16 1.26(19) . . . . ?
N1 C12 C17 C16 -179.88(12) . . . . ?
C13 C12 C17 B1 -170.84(13) . . . . ?
N1 C12 C17 B1 8.02(19) . . . . ?
O1 B1 C17 C16 -105.76(15) . . . . ?
C9 B1 C17 C16 67.74(17) . . . . ?
O1 B1 C17 C12 66.31(18) . . . . ?
C9 B1 C17 C12 -120.20(14) . . . . ?
C9 B1 O1 C18 -174.41(13) . . . . ?
C17 B1 O1 C18 -0.7(2) . . . . ?
B1 O1 C18 O2 172.66(12) . . . . ?
O1 C18 O2 B2 145.79(13) . . . . ?
C18 O2 B2 C27 -175.07(13) . . . . ?
C18 O2 B2 C35 0.8(2) . . . . ?
C27 C22 C23 C24 1.0(2) . . . . ?
C19 C22 C23 C24 179.76(13) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
C22 C23 C24 C20 -179.59(14) . . . . ?
C23 C24 C25 C26 -0.8(2) . . . . ?
C20 C24 C25 C26 178.55(14) . . . . ?
C23 C24 C25 C21 179.12(13) . . . . ?
C20 C24 C25 C21 -1.5(2) . . . . ?
C24 C25 C26 C27 1.1(2) . . . . ?
C21 C25 C26 C27 -178.79(13) . . . . ?
C25 C26 C27 C22 -0.37(19) . . . . ?
C25 C26 C27 B2 -179.89(12) . . . . ?
C23 C22 C27 C26 -0.68(18) . . . . ?
C19 C22 C27 C26 -179.38(12) . . . . ?
C23 C22 C27 B2 178.80(12) . . . . ?
C19 C22 C27 B2 0.1(2) . . . . ?
O2 B2 C27 C26 -156.92(12) . . . . ?
C35 B2 C27 C26 27.16(18) . . . . ?
O2 B2 C27 C22 23.6(2) . . . . ?
C35 B2 C27 C22 -152.32(13) . . . . ?
C31 C30 N2 C29 -137.68(16) . . . . ?
C35 C30 N2 C29 44.67(19) . . . . ?
C31 C30 N2 C28 11.9(2) . . . . ?
C35 C30 N2 C28 -165.70(15) . . . . ?
N2 C30 C31 C32 -178.81(14) . . . . ?
C35 C30 C31 C32 -1.2(2) . . . . ?
C30 C31 C32 C33 -1.4(3) . . . . ?
C31 C32 C33 C34 1.6(3) . . . . ?
C32 C33 C34 C35 0.9(2) . . . . ?
C33 C34 C35 C30 -3.3(2) . . . . ?
C33 C34 C35 B2 169.36(13) . . . . ?
C31 C30 C35 C34 3.41(19) . . . . ?
N2 C30 C35 C34 -178.92(12) . . . . ?
C31 C30 C35 B2 -168.57(13) . . . . ?
N2 C30 C35 B2 9.10(19) . . . . ?
O2 B2 C35 C34 -120.21(15) . . . . ?
C27 B2 C35 C34 55.55(17) . . . . ?
O2 B2 C35 C30 51.83(19) . . . . ?
C27 B2 C35 C30 -132.41(14) . . . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.045
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.379 0.660 0.112 209 50 C6H14
2 0.379 0.840 0.612 209 50 C6H14
3 0.621 0.160 0.388 209 50 C6H14
4 0.621 0.340 0.888 209 50 C6H14
_platon_squeeze_details          
; 
The disordered solvent of hexane was squeezed out.
;


_shelxl_version_number           2014/6

