# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
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data_n16032
_database_code_depnum_ccdc_archive 'CCDC 1455864'
_audit_update_record             
;
2016-02-25 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 B F2 N5 O4'
_chemical_formula_weight         417.18
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.740(3)
_cell_length_b                   14.827(3)
_cell_length_c                   18.170(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3971.1(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9777
_cell_measurement_theta_min      5.97
_cell_measurement_theta_max      66.08
_exptl_crystal_description       Plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.177
_exptl_absorpt_coefficient_mu    0.957
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49067
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.720
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_full        66.587
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3487
_reflns_number_gt                3273
_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       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_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)+(0.0407P)²+1.3106P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3487
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
B1 B 0.69023(8) 0.32761(8) 0.64853(7) 0.0197(3) Uani 1 1 d . . . . .
F1 F 0.75142(4) 0.28719(4) 0.60202(3) 0.02397(16) Uani 1 1 d . . . . .
F2 F 0.72513(4) 0.39502(4) 0.69063(3) 0.02429(16) Uani 1 1 d . . . . .
O1 O 0.77893(6) 0.14489(6) 0.74756(4) 0.0280(2) Uani 1 1 d . . . . .
O2 O 0.54600(6) 0.34826(6) 0.79124(5) 0.0312(2) Uani 1 1 d . . . . .
O3 O 0.72564(5) 0.47268(5) 0.54989(4) 0.02360(19) Uani 1 1 d . . . . .
O4 O 0.43126(5) 0.41661(5) 0.63380(5) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.64660(6) 0.25361(6) 0.69811(5) 0.0192(2) Uani 1 1 d . . . . .
N2 N 0.59087(6) 0.19409(6) 0.67165(5) 0.0202(2) Uani 1 1 d . . . . .
N3 N 0.60459(6) 0.35836(6) 0.60307(5) 0.0185(2) Uani 1 1 d . . . . .
N4 N 0.54996(6) 0.29821(6) 0.57615(5) 0.0198(2) Uani 1 1 d . . . . .
N5 N 0.45859(7) 0.09271(7) 0.54228(6) 0.0298(2) Uani 1 1 d . . . . .
C1 C 0.55673(7) 0.21478(7) 0.60520(6) 0.0192(2) Uani 1 1 d . . . . .
C2 C 0.50138(8) 0.14710(7) 0.57060(6) 0.0212(2) Uani 1 1 d . . . . .
C3 C 0.66468(7) 0.24726(7) 0.77563(6) 0.0210(2) Uani 1 1 d . . . . .
C4 C 0.73571(8) 0.19333(8) 0.80049(6) 0.0226(2) Uani 1 1 d . . . . .
C5 C 0.75541(8) 0.19163(8) 0.87566(6) 0.0259(3) Uani 1 1 d . . . . .
H5 H 0.8031(11) 0.1539(10) 0.8938(8) 0.033(4) Uiso 1 1 d . . . . .
C6 C 0.70338(8) 0.24413(9) 0.92296(6) 0.0275(3) Uani 1 1 d . . . . .
H6 H 0.7162(9) 0.2424(10) 0.9743(8) 0.030(4) Uiso 1 1 d . . . . .
C7 C 0.63299(8) 0.29776(8) 0.89859(6) 0.0267(3) Uani 1 1 d . . . . .
H7 H 0.5979(10) 0.3332(10) 0.9321(8) 0.030(3) Uiso 1 1 d . . . . .
C8 C 0.61277(8) 0.29946(8) 0.82362(6) 0.0236(2) Uani 1 1 d . . . . .
C9 C 0.85661(9) 0.09345(10) 0.76914(8) 0.0342(3) Uani 1 1 d . . . . .
H9A H 0.8779(12) 0.0637(12) 0.7236(10) 0.051 Uiso 1 1 d . U . . .
H9B H 0.9040(12) 0.1340(12) 0.7884(10) 0.051 Uiso 1 1 d . U . . .
H9C H 0.8416(12) 0.0486(12) 0.8091(10) 0.051 Uiso 1 1 d . U . . .
C10 C 0.48555(11) 0.39740(10) 0.83807(8) 0.0394(3) Uani 1 1 d . . . . .
H10A H 0.4437(13) 0.4296(13) 0.8033(11) 0.059 Uiso 1 1 d . U . . .
H10B H 0.4521(13) 0.3563(13) 0.8710(11) 0.059 Uiso 1 1 d . U . . .
H10C H 0.5207(13) 0.4443(13) 0.8683(11) 0.059 Uiso 1 1 d . U . . .
C11 C 0.57845(8) 0.44978(7) 0.59221(6) 0.0198(2) Uani 1 1 d . . . . .
C12 C 0.64488(7) 0.51061(8) 0.56852(6) 0.0210(2) Uani 1 1 d . . . . .
C13 C 0.62517(8) 0.60175(8) 0.56315(6) 0.0248(3) Uani 1 1 d . . . . .
H13 H 0.6707(10) 0.6437(11) 0.5478(8) 0.037(4) Uiso 1 1 d . . . . .
C14 C 0.53835(8) 0.63014(8) 0.58009(7) 0.0272(3) Uani 1 1 d . . . . .
H14 H 0.5238(10) 0.6941(10) 0.5760(8) 0.035(4) Uiso 1 1 d . . . . .
C15 C 0.47072(8) 0.57125(8) 0.60255(7) 0.0258(3) Uani 1 1 d . . . . .
H15 H 0.4105(10) 0.5949(10) 0.6142(8) 0.033(4) Uiso 1 1 d . . . . .
C16 C 0.49033(8) 0.47972(8) 0.60907(6) 0.0221(2) Uani 1 1 d . . . . .
C17 C 0.80379(9) 0.52889(9) 0.55666(8) 0.0321(3) Uani 1 1 d . . . . .
H17A H 0.8551(12) 0.4896(12) 0.5481(9) 0.048 Uiso 1 1 d . U . . .
H17B H 0.8035(11) 0.5763(12) 0.5188(10) 0.048 Uiso 1 1 d . U . . .
H17C H 0.8056(12) 0.5579(11) 0.6067(10) 0.048 Uiso 1 1 d . U . . .
C18 C 0.34167(8) 0.44606(10) 0.65240(8) 0.0320(3) Uani 1 1 d . . . . .
H18A H 0.3114(12) 0.3917(12) 0.6688(9) 0.048 Uiso 1 1 d . U . . .
H18B H 0.3449(11) 0.4912(12) 0.6930(10) 0.048 Uiso 1 1 d . U . . .
H18C H 0.3112(12) 0.4721(11) 0.6085(10) 0.048 Uiso 1 1 d . U . . .


_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
B1 F2 1.3598(14) . ?
B1 F1 1.3736(14) . ?
B1 N1 1.5584(15) . ?
B1 N3 1.5760(15) . ?
O1 C4 1.3591(14) . ?
O1 C9 1.4306(15) . ?
O2 C8 1.3559(15) . ?
O2 C10 1.4314(15) . ?
O3 C12 1.3594(14) . ?
O3 C17 1.4271(15) . ?
O4 C16 1.3548(14) . ?
O4 C18 1.4314(15) . ?
N1 N2 1.2980(13) . ?
N1 C3 1.4367(14) . ?
N2 C1 1.3435(15) . ?
N3 N4 1.2973(13) . ?
N3 C11 1.4230(14) . ?
N4 C1 1.3486(15) . ?
N5 C2 1.1459(15) . ?
C1 C2 1.4380(16) . ?
C3 C4 1.3927(16) . ?
C3 C8 1.3945(16) . ?
C4 C5 1.3965(17) . ?
C5 C6 1.3902(18) . ?
C5 H5 0.957(16) . ?
C6 C7 1.3802(19) . ?
C6 H6 0.951(15) . ?
C7 C8 1.3946(17) . ?
C7 H7 0.956(15) . ?
C9 H9A 0.990(18) . ?
C9 H9B 0.986(19) . ?
C9 H9C 1.009(18) . ?
C10 H10A 1.00(2) . ?
C10 H10B 0.99(2) . ?
C10 H10C 1.03(2) . ?
C11 C12 1.3991(16) . ?
C11 C16 1.4064(16) . ?
C12 C13 1.3856(17) . ?
C13 C14 1.3820(18) . ?
C13 H13 0.956(16) . ?
C14 C15 1.3866(18) . ?
C14 H14 0.975(15) . ?
C15 C16 1.3927(17) . ?
C15 H15 0.978(15) . ?
C17 H17A 0.968(18) . ?
C17 H17B 0.983(19) . ?
C17 H17C 1.006(18) . ?
C18 H18A 0.969(18) . ?
C18 H18B 0.998(18) . ?
C18 H18C 0.993(18) . ?

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
F2 B1 F1 114.74(10) . . ?
F2 B1 N1 110.39(9) . . ?
F1 B1 N1 108.63(9) . . ?
F2 B1 N3 112.66(9) . . ?
F1 B1 N3 109.25(9) . . ?
N1 B1 N3 100.14(8) . . ?
C4 O1 C9 117.57(9) . . ?
C8 O2 C10 117.74(10) . . ?
C12 O3 C17 116.35(9) . . ?
C16 O4 C18 117.42(9) . . ?
N2 N1 C3 115.85(9) . . ?
N2 N1 B1 121.72(9) . . ?
C3 N1 B1 122.43(9) . . ?
N1 N2 C1 114.50(9) . . ?
N4 N3 C11 115.75(9) . . ?
N4 N3 B1 119.73(9) . . ?
C11 N3 B1 124.41(9) . . ?
N3 N4 C1 115.92(9) . . ?
N2 C1 N4 126.08(10) . . ?
N2 C1 C2 116.49(10) . . ?
N4 C1 C2 115.28(9) . . ?
N5 C2 C1 178.77(12) . . ?
C4 C3 C8 121.89(10) . . ?
C4 C3 N1 119.68(10) . . ?
C8 C3 N1 118.35(10) . . ?
O1 C4 C3 115.23(10) . . ?
O1 C4 C5 125.81(11) . . ?
C3 C4 C5 118.94(11) . . ?
C6 C5 C4 118.67(11) . . ?
C6 C5 H5 121.3(9) . . ?
C4 C5 H5 120.0(9) . . ?
C7 C6 C5 122.61(11) . . ?
C7 C6 H6 118.6(9) . . ?
C5 C6 H6 118.8(9) . . ?
C6 C7 C8 118.98(11) . . ?
C6 C7 H7 121.3(8) . . ?
C8 C7 H7 119.7(9) . . ?
O2 C8 C3 115.03(10) . . ?
O2 C8 C7 126.06(11) . . ?
C3 C8 C7 118.90(11) . . ?
O1 C9 H9A 105.2(10) . . ?
O1 C9 H9B 109.8(10) . . ?
H9A C9 H9B 110.1(14) . . ?
O1 C9 H9C 111.9(10) . . ?
H9A C9 H9C 112.2(14) . . ?
H9B C9 H9C 107.6(14) . . ?
O2 C10 H10A 104.5(11) . . ?
O2 C10 H10B 110.9(11) . . ?
H10A C10 H10B 111.6(15) . . ?
O2 C10 H10C 110.4(11) . . ?
H10A C10 H10C 109.0(15) . . ?
H10B C10 H10C 110.3(15) . . ?
C12 C11 C16 120.66(10) . . ?
C12 C11 N3 117.85(10) . . ?
C16 C11 N3 121.37(10) . . ?
O3 C12 C13 124.72(10) . . ?
O3 C12 C11 115.01(10) . . ?
C13 C12 C11 120.24(10) . . ?
C14 C13 C12 118.39(11) . . ?
C14 C13 H13 121.1(9) . . ?
C12 C13 H13 120.5(9) . . ?
C13 C14 C15 122.65(11) . . ?
C13 C14 H14 118.9(9) . . ?
C15 C14 H14 118.5(9) . . ?
C14 C15 C16 119.30(11) . . ?
C14 C15 H15 119.4(9) . . ?
C16 C15 H15 121.3(9) . . ?
O4 C16 C15 124.60(10) . . ?
O4 C16 C11 116.61(10) . . ?
C15 C16 C11 118.73(10) . . ?
O3 C17 H17A 105.4(10) . . ?
O3 C17 H17B 110.7(10) . . ?
H17A C17 H17B 108.7(14) . . ?
O3 C17 H17C 110.4(10) . . ?
H17A C17 H17C 112.4(14) . . ?
H17B C17 H17C 109.1(14) . . ?
O4 C18 H18A 104.1(10) . . ?
O4 C18 H18B 109.6(10) . . ?
H18A C18 H18B 110.7(14) . . ?
O4 C18 H18C 110.3(10) . . ?
H18A C18 H18C 111.2(14) . . ?
H18B C18 H18C 110.8(14) . . ?

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
F2 B1 N1 N2 163.48(9) . . . . ?
F1 B1 N1 N2 -69.91(12) . . . . ?
N3 B1 N1 N2 44.53(12) . . . . ?
F2 B1 N1 C3 -16.01(14) . . . . ?
F1 B1 N1 C3 110.61(11) . . . . ?
N3 B1 N1 C3 -134.95(9) . . . . ?
C3 N1 N2 C1 163.38(9) . . . . ?
B1 N1 N2 C1 -16.13(14) . . . . ?
F2 B1 N3 N4 -161.79(9) . . . . ?
F1 B1 N3 N4 69.45(12) . . . . ?
N1 B1 N3 N4 -44.52(11) . . . . ?
F2 B1 N3 C11 14.35(14) . . . . ?
F1 B1 N3 C11 -114.41(11) . . . . ?
N1 B1 N3 C11 131.62(10) . . . . ?
C11 N3 N4 C1 -159.37(9) . . . . ?
B1 N3 N4 C1 17.10(13) . . . . ?
N1 N2 C1 N4 -23.19(15) . . . . ?
N1 N2 C1 C2 174.36(9) . . . . ?
N3 N4 C1 N2 22.48(16) . . . . ?
N3 N4 C1 C2 -174.89(9) . . . . ?
N2 N1 C3 C4 89.24(12) . . . . ?
B1 N1 C3 C4 -91.24(13) . . . . ?
N2 N1 C3 C8 -93.95(12) . . . . ?
B1 N1 C3 C8 85.56(13) . . . . ?
C9 O1 C4 C3 175.52(11) . . . . ?
C9 O1 C4 C5 -5.86(17) . . . . ?
C8 C3 C4 O1 178.69(10) . . . . ?
N1 C3 C4 O1 -4.62(15) . . . . ?
C8 C3 C4 C5 -0.03(17) . . . . ?
N1 C3 C4 C5 176.66(10) . . . . ?
O1 C4 C5 C6 -178.73(11) . . . . ?
C3 C4 C5 C6 -0.15(17) . . . . ?
C4 C5 C6 C7 0.09(18) . . . . ?
C5 C6 C7 C8 0.17(18) . . . . ?
C10 O2 C8 C3 174.94(11) . . . . ?
C10 O2 C8 C7 -5.29(18) . . . . ?
C4 C3 C8 O2 -179.92(10) . . . . ?
N1 C3 C8 O2 3.34(15) . . . . ?
C4 C3 C8 C7 0.29(17) . . . . ?
N1 C3 C8 C7 -176.44(10) . . . . ?
C6 C7 C8 O2 179.89(11) . . . . ?
C6 C7 C8 C3 -0.35(17) . . . . ?
N4 N3 C11 C12 -134.54(10) . . . . ?
B1 N3 C11 C12 49.18(14) . . . . ?
N4 N3 C11 C16 49.41(14) . . . . ?
B1 N3 C11 C16 -126.87(11) . . . . ?
C17 O3 C12 C13 28.56(16) . . . . ?
C17 O3 C12 C11 -153.57(10) . . . . ?
C16 C11 C12 O3 -176.34(9) . . . . ?
N3 C11 C12 O3 7.57(14) . . . . ?
C16 C11 C12 C13 1.64(16) . . . . ?
N3 C11 C12 C13 -174.45(10) . . . . ?
O3 C12 C13 C14 176.34(11) . . . . ?
C11 C12 C13 C14 -1.43(17) . . . . ?
C12 C13 C14 C15 0.38(18) . . . . ?
C13 C14 C15 C16 0.50(18) . . . . ?
C18 O4 C16 C15 1.93(17) . . . . ?
C18 O4 C16 C11 179.00(10) . . . . ?
C14 C15 C16 O4 176.70(11) . . . . ?
C14 C15 C16 C11 -0.31(17) . . . . ?
C12 C11 C16 O4 -177.99(10) . . . . ?
N3 C11 C16 O4 -2.04(15) . . . . ?
C12 C11 C16 C15 -0.74(16) . . . . ?
N3 C11 C16 C15 175.20(10) . . . . ?

_refine_diff_density_max         0.165
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.039


_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
