# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2009


data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Piotr Kaszynski'
_publ_contact_author_email       PIOTR.KASZYNSKI@VANDERBILT.EDU

_publ_section_title              
;
Polar Derivatives of the [closo-1-CB9H10]-
Cluster as Positive ?? Additives to Nematic Hosts
;
loop_
_publ_author_name
'Piotr Kaszynski'
'Adam Januszko'
'Bryan Ringstrand'
'V.G.Young Junior'

# Attachment 'CB9Quin.cif'

data_cmc0545a
_database_code_depnum_ccdc_archive 'CCDC 731853'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            cmc0545a
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H44 B9 N'
_chemical_formula_sum            'C19 H44 B9 N'
_chemical_formula_weight         383.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 0.0010 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '

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

_cell_length_a                   9.766(2)
_cell_length_b                   10.481(3)
_cell_length_c                   12.098(3)
_cell_angle_alpha                93.804(9)
_cell_angle_beta                 90.249(10)
_cell_angle_gamma                102.587(10)
_cell_volume                     1205.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    2742
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      17.43

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_absorpt_coefficient_mu    0.013
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           'Prof P. Kaszynski - Vanderbilt'

_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     0.49595
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'APS 15-ID-C'
_diffrn_radiation_monochromator  'double diamond'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18929
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         17.46
_reflns_number_total             4348
_reflns_number_gt                3664
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+0.8378P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4348
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1789
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3546(2) 0.9272(2) -0.07849(19) 0.0299(5) Uani 1 1 d . . .
H1A H -0.3987 1.0025 -0.0811 0.045 Uiso 1 1 calc R . .
H1B H -0.4273 0.8470 -0.0739 0.045 Uiso 1 1 calc R . .
H1C H -0.3003 0.9199 -0.1457 0.045 Uiso 1 1 calc R . .
C2 C -0.2570(2) 0.94625(19) 0.02313(17) 0.0237(5) Uani 1 1 d . . .
H2A H -0.3138 0.9464 0.0907 0.028 Uiso 1 1 calc R . .
H2B H -0.1916 1.0329 0.0227 0.028 Uiso 1 1 calc R . .
C3 C -0.1716(2) 0.84010(19) 0.02804(17) 0.0220(4) Uani 1 1 d . . .
H3A H -0.2368 0.7533 0.0273 0.026 Uiso 1 1 calc R . .
H3B H -0.1135 0.8410 -0.0389 0.026 Uiso 1 1 calc R . .
C4 C -0.0762(2) 0.85881(19) 0.13095(17) 0.0216(4) Uani 1 1 d . . .
H4A H -0.1354 0.8526 0.1975 0.026 Uiso 1 1 calc R . .
H4B H -0.0159 0.9482 0.1341 0.026 Uiso 1 1 calc R . .
C5 C 0.0180(2) 0.75967(19) 0.13545(17) 0.0221(4) Uani 1 1 d . . .
H5A H 0.0793 0.7671 0.0701 0.026 Uiso 1 1 calc R . .
H5B H -0.0416 0.6700 0.1312 0.026 Uiso 1 1 calc R . .
C6 C 0.1101(2) 0.7802(2) 0.24121(17) 0.0229(4) Uani 1 1 d . . .
H6A H 0.0481 0.7601 0.3052 0.027 Uiso 1 1 calc R . .
H6B H 0.1574 0.8740 0.2511 0.027 Uiso 1 1 calc R . .
B1 B 0.2267(2) 0.6952(2) 0.24428(19) 0.0205(5) Uani 1 1 d . . .
B2 B 0.2271(2) 0.5390(2) 0.19121(18) 0.0200(5) Uani 1 1 d . . .
H2C H 0.1310 0.4818 0.1453 0.024 Uiso 1 1 calc R . .
B3 B 0.2596(2) 0.5917(2) 0.33995(18) 0.0215(5) Uani 1 1 d . . .
H3C H 0.1891 0.5761 0.4129 0.026 Uiso 1 1 calc R . .
B4 B 0.3914(2) 0.7362(2) 0.30254(19) 0.0215(5) Uani 1 1 d . . .
H4C H 0.4265 0.8361 0.3455 0.026 Uiso 1 1 calc R . .
B5 B 0.3600(2) 0.6838(2) 0.15439(19) 0.0206(5) Uani 1 1 d . . .
H5C H 0.3699 0.7417 0.0792 0.025 Uiso 1 1 calc R . .
B6 B 0.3277(2) 0.4570(2) 0.27810(18) 0.0193(5) Uani 1 1 d . . .
H6C H 0.2849 0.3539 0.3001 0.023 Uiso 1 1 calc R . .
B7 B 0.4438(2) 0.5971(2) 0.35747(18) 0.0197(5) Uani 1 1 d . . .
H7A H 0.4924 0.6047 0.4423 0.024 Uiso 1 1 calc R . .
B8 B 0.5162(2) 0.6625(2) 0.22505(19) 0.0198(5) Uani 1 1 d . . .
H8C H 0.6221 0.7216 0.2051 0.024 Uiso 1 1 calc R . .
B9 B 0.3982(2) 0.5214(2) 0.14670(18) 0.0185(5) Uani 1 1 d . . .
H9C H 0.4110 0.4690 0.0649 0.022 Uiso 1 1 calc R . .
C7 C 0.49300(18) 0.51178(18) 0.25517(15) 0.0166(4) Uani 1 1 d . . .
C8 C 0.55562(19) 0.30745(18) 0.31417(16) 0.0193(4) Uani 1 1 d . . .
H8A H 0.4910 0.2470 0.2611 0.023 Uiso 1 1 calc R . .
H8B H 0.5033 0.3211 0.3823 0.023 Uiso 1 1 calc R . .
C9 C 0.68078(19) 0.24662(19) 0.34249(16) 0.0204(4) Uani 1 1 d . . .
H9A H 0.6564 0.1511 0.3228 0.024 Uiso 1 1 calc R . .
H9B H 0.7018 0.2605 0.4231 0.024 Uiso 1 1 calc R . .
C10 C 0.72969(19) 0.51642(18) 0.33624(16) 0.0198(4) Uani 1 1 d . . .
H10A H 0.7008 0.5187 0.4146 0.024 Uiso 1 1 calc R . .
H10B H 0.7549 0.6077 0.3140 0.024 Uiso 1 1 calc R . .
C11 C 0.85816(19) 0.45336(18) 0.32471(16) 0.0196(4) Uani 1 1 d . . .
H11A H 0.9267 0.5031 0.2746 0.024 Uiso 1 1 calc R . .
H11B H 0.9045 0.4562 0.3981 0.024 Uiso 1 1 calc R . .
C12 C 0.6654(2) 0.41089(19) 0.14927(16) 0.0201(4) Uani 1 1 d . . .
H12A H 0.7180 0.4938 0.1212 0.024 Uiso 1 1 calc R . .
H12B H 0.5867 0.3730 0.0969 0.024 Uiso 1 1 calc R . .
C13 C 0.7633(2) 0.3141(2) 0.15729(16) 0.0229(5) Uani 1 1 d . . .
H13A H 0.7132 0.2254 0.1290 0.028 Uiso 1 1 calc R . .
H13B H 0.8463 0.3415 0.1108 0.028 Uiso 1 1 calc R . .
C14 C 0.81116(19) 0.31043(19) 0.27782(16) 0.0194(4) Uani 1 1 d . . .
N1 N 0.60842(16) 0.43817(15) 0.26348(13) 0.0170(4) Uani 1 1 d . . .
C15 C 0.9278(2) 0.23282(19) 0.28243(17) 0.0223(5) Uani 1 1 d . . .
H15A H 0.8867 0.1404 0.2576 0.027 Uiso 1 1 calc R . .
H15B H 0.9998 0.2673 0.2282 0.027 Uiso 1 1 calc R . .
C16 C 1.0017(2) 0.23443(19) 0.39424(17) 0.0222(4) Uani 1 1 d . . .
H16A H 0.9305 0.2133 0.4521 0.027 Uiso 1 1 calc R . .
H16B H 1.0588 0.3235 0.4137 0.027 Uiso 1 1 calc R . .
C17 C 1.0967(2) 0.13557(19) 0.39208(17) 0.0215(4) Uani 1 1 d . . .
H17A H 1.0370 0.0460 0.3904 0.026 Uiso 1 1 calc R . .
H17B H 1.1508 0.1426 0.3229 0.026 Uiso 1 1 calc R . .
C18 C 1.1991(2) 0.1542(2) 0.49030(18) 0.0253(5) Uani 1 1 d . . .
H18A H 1.1455 0.1439 0.5596 0.030 Uiso 1 1 calc R . .
H18B H 1.2575 0.2444 0.4936 0.030 Uiso 1 1 calc R . .
C19 C 1.2953(2) 0.0562(2) 0.4831(2) 0.0354(6) Uani 1 1 d . . .
H19A H 1.3586 0.0718 0.5480 0.053 Uiso 1 1 calc R . .
H19B H 1.3504 0.0674 0.4156 0.053 Uiso 1 1 calc R . .
H19C H 1.2381 -0.0333 0.4812 0.053 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0225(11) 0.0344(12) 0.0361(12) 0.0045(9) 0.0019(9) 0.0128(9)
C2 0.0193(10) 0.0233(10) 0.0309(11) 0.0015(8) 0.0031(8) 0.0098(8)
C3 0.0186(10) 0.0225(10) 0.0272(11) 0.0006(8) 0.0041(8) 0.0098(8)
C4 0.0148(9) 0.0223(10) 0.0296(11) 0.0003(8) 0.0031(8) 0.0088(8)
C5 0.0169(10) 0.0235(10) 0.0289(11) 0.0016(8) 0.0056(8) 0.0110(8)
C6 0.0146(9) 0.0275(10) 0.0294(11) -0.0013(8) 0.0031(8) 0.0118(8)
B1 0.0132(10) 0.0251(11) 0.0253(12) -0.0011(9) 0.0039(8) 0.0097(8)
B2 0.0123(10) 0.0240(11) 0.0249(11) 0.0005(9) 0.0051(8) 0.0069(8)
B3 0.0136(10) 0.0298(12) 0.0234(11) -0.0002(9) 0.0056(8) 0.0102(9)
B4 0.0152(11) 0.0224(11) 0.0292(12) -0.0011(9) 0.0036(9) 0.0102(8)
B5 0.0141(10) 0.0245(11) 0.0257(11) 0.0027(9) 0.0048(8) 0.0095(8)
B6 0.0114(10) 0.0232(11) 0.0251(11) 0.0016(9) 0.0061(8) 0.0075(8)
B7 0.0125(10) 0.0266(11) 0.0221(11) -0.0019(9) 0.0048(8) 0.0098(8)
B8 0.0125(10) 0.0216(11) 0.0273(12) 0.0021(9) 0.0047(8) 0.0076(8)
B9 0.0133(10) 0.0229(11) 0.0212(11) 0.0020(8) 0.0057(8) 0.0081(8)
C7 0.0105(9) 0.0214(10) 0.0201(10) 0.0008(7) 0.0053(7) 0.0083(7)
C8 0.0138(9) 0.0208(10) 0.0250(10) 0.0019(8) 0.0042(7) 0.0071(7)
C9 0.0150(9) 0.0218(10) 0.0271(10) 0.0041(8) 0.0031(8) 0.0091(7)
C10 0.0119(9) 0.0218(10) 0.0269(10) -0.0007(8) 0.0030(7) 0.0071(7)
C11 0.0117(9) 0.0233(10) 0.0262(10) 0.0014(8) 0.0052(7) 0.0090(7)
C12 0.0172(10) 0.0273(10) 0.0197(10) 0.0023(8) 0.0075(7) 0.0132(8)
C13 0.0176(10) 0.0300(11) 0.0257(11) 0.0002(8) 0.0047(8) 0.0156(8)
C14 0.0139(9) 0.0235(10) 0.0237(10) 0.0013(8) 0.0039(7) 0.0104(8)
N1 0.0115(8) 0.0203(8) 0.0217(8) 0.0014(6) 0.0058(6) 0.0089(6)
C15 0.0177(10) 0.0253(10) 0.0277(11) 0.0005(8) 0.0044(8) 0.0135(8)
C16 0.0149(9) 0.0247(10) 0.0296(11) 0.0021(8) 0.0050(8) 0.0096(8)
C17 0.0146(9) 0.0213(10) 0.0307(11) 0.0021(8) 0.0033(8) 0.0081(8)
C18 0.0188(10) 0.0257(11) 0.0326(11) 0.0030(8) 0.0017(8) 0.0072(8)
C19 0.0239(11) 0.0277(12) 0.0573(15) 0.0041(10) -0.0102(10) 0.0111(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.528(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.533(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.528(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.534(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.536(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 B1 1.593(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
B1 B4 1.708(3) . ?
B1 B3 1.713(3) . ?
B1 B5 1.719(3) . ?
B1 B2 1.720(3) . ?
B2 B9 1.802(3) . ?
B2 B6 1.813(3) . ?
B2 B5 1.850(3) . ?
B2 B3 1.852(3) . ?
B2 H2C 1.1200 . ?
B3 B7 1.798(3) . ?
B3 B6 1.808(3) . ?
B3 B4 1.844(3) . ?
B3 H3C 1.1200 . ?
B4 B7 1.810(3) . ?
B4 B8 1.813(3) . ?
B4 B5 1.844(3) . ?
B4 H4C 1.1200 . ?
B5 B8 1.809(3) . ?
B5 B9 1.817(3) . ?
B5 H5C 1.1200 . ?
B6 C7 1.623(3) . ?
B6 B9 1.846(3) . ?
B6 B7 1.855(3) . ?
B6 H6C 1.1200 . ?
B7 C7 1.615(3) . ?
B7 B8 1.866(3) . ?
B7 H7A 1.1200 . ?
B8 C7 1.612(3) . ?
B8 B9 1.864(3) . ?
B8 H8C 1.1200 . ?
B9 C7 1.624(3) . ?
B9 H9C 1.1200 . ?
C7 N1 1.505(2) . ?
C8 N1 1.525(2) . ?
C8 C9 1.544(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.545(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.524(2) . ?
C10 C11 1.543(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.537(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.525(2) . ?
C12 C13 1.545(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.535(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.540(3) . ?
C15 C16 1.528(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.533(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.534(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 113.29(17) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C2 112.85(16) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 C5 114.53(16) . . ?
C3 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 112.86(16) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 B1 115.90(16) . . ?
C5 C6 H6A 108.3 . . ?
B1 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
B1 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C6 B1 B4 129.18(17) . . ?
C6 B1 B3 130.49(17) . . ?
B4 B1 B3 65.22(13) . . ?
C6 B1 B5 130.34(18) . . ?
B4 B1 B5 65.09(13) . . ?
B3 B1 B5 99.15(15) . . ?
C6 B1 B2 131.51(17) . . ?
B4 B1 B2 99.31(15) . . ?
B3 B1 B2 65.31(13) . . ?
B5 B1 B2 65.09(13) . . ?
B1 B2 B9 112.56(15) . . ?
B1 B2 B6 111.99(16) . . ?
B9 B2 B6 61.41(12) . . ?
B1 B2 B5 57.42(12) . . ?
B9 B2 B5 59.66(12) . . ?
B6 B2 B5 102.30(14) . . ?
B1 B2 B3 57.17(12) . . ?
B9 B2 B3 102.09(14) . . ?
B6 B2 B3 59.11(12) . . ?
B5 B2 B3 89.76(14) . . ?
B1 B2 H2C 118.3 . . ?
B9 B2 H2C 119.9 . . ?
B6 B2 H2C 120.2 . . ?
B5 B2 H2C 131.1 . . ?
B3 B2 H2C 131.5 . . ?
B1 B3 B7 112.63(16) . . ?
B1 B3 B6 112.55(16) . . ?
B7 B3 B6 61.90(12) . . ?
B1 B3 B4 57.26(12) . . ?
B7 B3 B4 59.60(12) . . ?
B6 B3 B4 102.61(14) . . ?
B1 B3 B2 57.52(12) . . ?
B7 B3 B2 102.73(14) . . ?
B6 B3 B2 59.36(12) . . ?
B4 B3 B2 89.97(14) . . ?
B1 B3 H3C 118.1 . . ?
B7 B3 H3C 119.6 . . ?
B6 B3 H3C 119.8 . . ?
B4 B3 H3C 131.2 . . ?
B2 B3 H3C 131.1 . . ?
B1 B4 B7 112.27(16) . . ?
B1 B4 B8 112.63(16) . . ?
B7 B4 B8 61.99(12) . . ?
B1 B4 B5 57.73(12) . . ?
B7 B4 B5 102.61(14) . . ?
B8 B4 B5 59.31(12) . . ?
B1 B4 B3 57.52(12) . . ?
B7 B4 B3 58.95(12) . . ?
B8 B4 B3 102.39(14) . . ?
B5 B4 B3 90.22(14) . . ?
B1 B4 H4C 118.0 . . ?
B7 B4 H4C 119.9 . . ?
B8 B4 H4C 119.8 . . ?
B5 B4 H4C 130.9 . . ?
B3 B4 H4C 131.3 . . ?
B1 B5 B8 112.30(16) . . ?
B1 B5 B9 111.87(16) . . ?
B8 B5 B9 61.86(12) . . ?
B1 B5 B4 57.18(12) . . ?
B8 B5 B4 59.49(12) . . ?
B9 B5 B4 102.30(15) . . ?
B1 B5 B2 57.49(12) . . ?
B8 B5 B2 102.49(15) . . ?
B9 B5 B2 58.85(11) . . ?
B4 B5 B2 90.05(14) . . ?
B1 B5 H5C 118.4 . . ?
B8 B5 H5C 119.7 . . ?
B9 B5 H5C 120.2 . . ?
B4 B5 H5C 131.1 . . ?
B2 B5 H5C 131.2 . . ?
C7 B6 B3 107.71(15) . . ?
C7 B6 B2 108.19(15) . . ?
B3 B6 B2 61.53(12) . . ?
C7 B6 B9 55.37(11) . . ?
B3 B6 B9 102.11(14) . . ?
B2 B6 B9 59.00(11) . . ?
C7 B6 B7 54.85(11) . . ?
B3 B6 B7 58.79(12) . . ?
B2 B6 B7 102.06(15) . . ?
B9 B6 B7 90.41(13) . . ?
C7 B6 H6C 122.2 . . ?
B3 B6 H6C 121.1 . . ?
B2 B6 H6C 120.9 . . ?
B9 B6 H6C 130.6 . . ?
B7 B6 H6C 130.9 . . ?
C7 B7 B3 108.54(15) . . ?
C7 B7 B4 107.93(16) . . ?
B3 B7 B4 61.46(12) . . ?
C7 B7 B6 55.25(11) . . ?
B3 B7 B6 59.31(12) . . ?
B4 B7 B6 102.09(15) . . ?
C7 B7 B8 54.61(11) . . ?
B3 B7 B8 102.09(15) . . ?
B4 B7 B8 59.06(12) . . ?
B6 B7 B8 89.86(13) . . ?
C7 B7 H7A 122.1 . . ?
B3 B7 H7A 120.6 . . ?
B4 B7 H7A 121.0 . . ?
B6 B7 H7A 130.8 . . ?
B8 B7 H7A 131.1 . . ?
C7 B8 B5 108.51(15) . . ?
C7 B8 B4 107.96(15) . . ?
B5 B8 B4 61.20(12) . . ?
C7 B8 B9 55.12(11) . . ?
B5 B8 B9 59.28(12) . . ?
B4 B8 B9 101.69(14) . . ?
C7 B8 B7 54.76(11) . . ?
B5 B8 B7 101.81(14) . . ?
B4 B8 B7 58.95(12) . . ?
B9 B8 B7 89.53(13) . . ?
C7 B8 H8C 122.0 . . ?
B5 B8 H8C 120.8 . . ?
B4 B8 H8C 121.1 . . ?
B9 B8 H8C 131.1 . . ?
B7 B8 H8C 131.3 . . ?
C7 B9 B2 108.70(15) . . ?
C7 B9 B5 107.62(15) . . ?
B2 B9 B5 61.49(12) . . ?
C7 B9 B6 55.34(11) . . ?
B2 B9 B6 59.60(11) . . ?
B5 B9 B6 102.31(14) . . ?
C7 B9 B8 54.55(11) . . ?
B2 B9 B8 102.23(14) . . ?
B5 B9 B8 58.86(12) . . ?
B6 B9 B8 90.20(13) . . ?
C7 B9 H9C 122.2 . . ?
B2 B9 H9C 120.5 . . ?
B5 B9 H9C 121.1 . . ?
B6 B9 H9C 130.5 . . ?
B8 B9 H9C 131.1 . . ?
N1 C7 B8 124.57(15) . . ?
N1 C7 B7 123.93(15) . . ?
B8 C7 B7 70.63(13) . . ?
N1 C7 B6 126.78(15) . . ?
B8 C7 B6 108.62(15) . . ?
B7 C7 B6 69.90(13) . . ?
N1 C7 B9 127.71(15) . . ?
B8 C7 B9 70.33(13) . . ?
B7 C7 B9 108.36(15) . . ?
B6 C7 B9 69.29(13) . . ?
N1 C8 C9 109.90(14) . . ?
N1 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 C14 109.97(15) . . ?
C8 C9 H9A 109.7 . . ?
C14 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C14 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N1 C10 C11 110.14(15) . . ?
N1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C14 C11 C10 109.73(15) . . ?
C14 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
C14 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N1 C12 C13 109.47(15) . . ?
N1 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 110.52(15) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C11 106.94(16) . . ?
C13 C14 C15 110.02(15) . . ?
C11 C14 C15 113.20(16) . . ?
C13 C14 C9 107.23(16) . . ?
C11 C14 C9 107.42(15) . . ?
C15 C14 C9 111.74(16) . . ?
C7 N1 C10 111.05(13) . . ?
C7 N1 C12 110.69(14) . . ?
C10 N1 C12 108.06(14) . . ?
C7 N1 C8 111.07(13) . . ?
C10 N1 C8 107.62(14) . . ?
C12 N1 C8 108.22(14) . . ?
C16 C15 C14 117.14(16) . . ?
C16 C15 H15A 108.0 . . ?
C14 C15 H15A 108.0 . . ?
C16 C15 H15B 108.0 . . ?
C14 C15 H15B 108.0 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 C17 111.64(16) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 114.21(16) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 C19 112.56(17) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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 C2 C3 C4 -179.04(16) . . . . ?
C2 C3 C4 C5 -176.32(16) . . . . ?
C3 C4 C5 C6 -178.86(16) . . . . ?
C4 C5 C6 B1 -171.36(16) . . . . ?
C5 C6 B1 B4 144.9(2) . . . . ?
C5 C6 B1 B3 -125.9(2) . . . . ?
C5 C6 B1 B5 56.1(3) . . . . ?
C5 C6 B1 B2 -34.7(3) . . . . ?
C6 B1 B2 B9 146.7(2) . . . . ?
B4 B1 B2 B9 -33.0(2) . . . . ?
B3 B1 B2 B9 -90.11(17) . . . . ?
B5 B1 B2 B9 23.87(16) . . . . ?
C6 B1 B2 B6 -146.3(2) . . . . ?
B4 B1 B2 B6 33.98(19) . . . . ?
B3 B1 B2 B6 -23.14(15) . . . . ?
B5 B1 B2 B6 90.84(16) . . . . ?
C6 B1 B2 B5 122.8(2) . . . . ?
B4 B1 B2 B5 -56.86(14) . . . . ?
B3 B1 B2 B5 -113.98(15) . . . . ?
C6 B1 B2 B3 -123.2(2) . . . . ?
B4 B1 B2 B3 57.12(14) . . . . ?
B5 B1 B2 B3 113.98(15) . . . . ?
C6 B1 B3 B7 -144.48(19) . . . . ?
B4 B1 B3 B7 -23.09(15) . . . . ?
B5 B1 B3 B7 33.9(2) . . . . ?
B2 B1 B3 B7 91.01(16) . . . . ?
C6 B1 B3 B6 147.81(19) . . . . ?
B4 B1 B3 B6 -90.80(16) . . . . ?
B5 B1 B3 B6 -33.8(2) . . . . ?
B2 B1 B3 B6 23.31(15) . . . . ?
C6 B1 B3 B4 -121.4(2) . . . . ?
B5 B1 B3 B4 57.03(14) . . . . ?
B2 B1 B3 B4 114.10(15) . . . . ?
C6 B1 B3 B2 124.5(2) . . . . ?
B4 B1 B3 B2 -114.10(15) . . . . ?
B5 B1 B3 B2 -57.08(14) . . . . ?
B9 B2 B3 B1 109.19(16) . . . . ?
B6 B2 B3 B1 154.87(16) . . . . ?
B5 B2 B3 B1 50.35(13) . . . . ?
B1 B2 B3 B7 -108.89(17) . . . . ?
B9 B2 B3 B7 0.29(18) . . . . ?
B6 B2 B3 B7 45.98(14) . . . . ?
B5 B2 B3 B7 -58.55(16) . . . . ?
B1 B2 B3 B6 -154.87(16) . . . . ?
B9 B2 B3 B6 -45.69(13) . . . . ?
B5 B2 B3 B6 -104.53(14) . . . . ?
B1 B2 B3 B4 -50.16(13) . . . . ?
B9 B2 B3 B4 59.03(15) . . . . ?
B6 B2 B3 B4 104.72(14) . . . . ?
B5 B2 B3 B4 0.19(13) . . . . ?
C6 B1 B4 B7 145.99(19) . . . . ?
B3 B1 B4 B7 22.87(15) . . . . ?
B5 B1 B4 B7 -91.18(17) . . . . ?
B2 B1 B4 B7 -34.3(2) . . . . ?
C6 B1 B4 B8 -146.29(19) . . . . ?
B3 B1 B4 B8 90.59(17) . . . . ?
B5 B1 B4 B8 -23.46(16) . . . . ?
B2 B1 B4 B8 33.4(2) . . . . ?
C6 B1 B4 B5 -122.8(2) . . . . ?
B3 B1 B4 B5 114.04(15) . . . . ?
B2 B1 B4 B5 56.86(14) . . . . ?
C6 B1 B4 B3 123.1(2) . . . . ?
B5 B1 B4 B3 -114.04(15) . . . . ?
B2 B1 B4 B3 -57.18(14) . . . . ?
B7 B3 B4 B1 155.18(17) . . . . ?
B6 B3 B4 B1 108.87(16) . . . . ?
B2 B3 B4 B1 50.36(13) . . . . ?
B1 B3 B4 B7 -155.18(17) . . . . ?
B6 B3 B4 B7 -46.31(14) . . . . ?
B2 B3 B4 B7 -104.82(14) . . . . ?
B1 B3 B4 B8 -109.10(17) . . . . ?
B7 B3 B4 B8 46.08(14) . . . . ?
B6 B3 B4 B8 -0.23(18) . . . . ?
B2 B3 B4 B8 -58.74(16) . . . . ?
B1 B3 B4 B5 -50.55(13) . . . . ?
B7 B3 B4 B5 104.63(14) . . . . ?
B6 B3 B4 B5 58.32(15) . . . . ?
B2 B3 B4 B5 -0.19(13) . . . . ?
C6 B1 B5 B8 144.74(19) . . . . ?
B4 B1 B5 B8 23.45(16) . . . . ?
B3 B1 B5 B8 -33.7(2) . . . . ?
B2 B1 B5 B8 -90.91(17) . . . . ?
C6 B1 B5 B9 -147.88(19) . . . . ?
B4 B1 B5 B9 90.82(17) . . . . ?
B3 B1 B5 B9 33.7(2) . . . . ?
B2 B1 B5 B9 -23.53(16) . . . . ?
C6 B1 B5 B4 121.3(2) . . . . ?
B3 B1 B5 B4 -57.12(14) . . . . ?
B2 B1 B5 B4 -114.35(15) . . . . ?
C6 B1 B5 B2 -124.4(2) . . . . ?
B4 B1 B5 B2 114.35(15) . . . . ?
B3 B1 B5 B2 57.23(14) . . . . ?
B7 B4 B5 B1 108.54(16) . . . . ?
B8 B4 B5 B1 154.71(17) . . . . ?
B3 B4 B5 B1 50.39(13) . . . . ?
B1 B4 B5 B8 -154.71(17) . . . . ?
B7 B4 B5 B8 -46.17(13) . . . . ?
B3 B4 B5 B8 -104.32(14) . . . . ?
B1 B4 B5 B9 -108.24(16) . . . . ?
B7 B4 B5 B9 0.29(17) . . . . ?
B8 B4 B5 B9 46.46(13) . . . . ?
B3 B4 B5 B9 -57.86(15) . . . . ?
B1 B4 B5 B2 -50.20(13) . . . . ?
B7 B4 B5 B2 58.34(15) . . . . ?
B8 B4 B5 B2 104.51(14) . . . . ?
B3 B4 B5 B2 0.19(13) . . . . ?
B9 B2 B5 B1 -154.35(17) . . . . ?
B6 B2 B5 B1 -108.39(16) . . . . ?
B3 B2 B5 B1 -50.15(13) . . . . ?
B1 B2 B5 B8 108.65(17) . . . . ?
B9 B2 B5 B8 -45.70(14) . . . . ?
B6 B2 B5 B8 0.26(17) . . . . ?
B3 B2 B5 B8 58.49(15) . . . . ?
B1 B2 B5 B9 154.35(17) . . . . ?
B6 B2 B5 B9 45.96(13) . . . . ?
B3 B2 B5 B9 104.19(14) . . . . ?
B1 B2 B5 B4 49.96(13) . . . . ?
B9 B2 B5 B4 -104.38(14) . . . . ?
B6 B2 B5 B4 -58.43(15) . . . . ?
B3 B2 B5 B4 -0.19(13) . . . . ?
B1 B3 B6 C7 78.7(2) . . . . ?
B7 B3 B6 C7 -25.82(15) . . . . ?
B4 B3 B6 C7 19.17(19) . . . . ?
B2 B3 B6 C7 101.52(16) . . . . ?
B1 B3 B6 B2 -22.82(15) . . . . ?
B7 B3 B6 B2 -127.33(15) . . . . ?
B4 B3 B6 B2 -82.35(15) . . . . ?
B1 B3 B6 B9 21.5(2) . . . . ?
B7 B3 B6 B9 -83.02(14) . . . . ?
B4 B3 B6 B9 -38.04(17) . . . . ?
B2 B3 B6 B9 44.31(13) . . . . ?
B1 B3 B6 B7 104.51(18) . . . . ?
B4 B3 B6 B7 44.99(14) . . . . ?
B2 B3 B6 B7 127.33(15) . . . . ?
B1 B2 B6 C7 -78.09(19) . . . . ?
B9 B2 B6 C7 26.45(14) . . . . ?
B5 B2 B6 C7 -18.51(18) . . . . ?
B3 B2 B6 C7 -100.72(16) . . . . ?
B1 B2 B6 B3 22.63(15) . . . . ?
B9 B2 B6 B3 127.17(15) . . . . ?
B5 B2 B6 B3 82.21(14) . . . . ?
B1 B2 B6 B9 -104.54(17) . . . . ?
B5 B2 B6 B9 -44.96(13) . . . . ?
B3 B2 B6 B9 -127.17(15) . . . . ?
B1 B2 B6 B7 -21.42(18) . . . . ?
B9 B2 B6 B7 83.12(14) . . . . ?
B5 B2 B6 B7 38.16(16) . . . . ?
B3 B2 B6 B7 -44.05(13) . . . . ?
B1 B3 B7 C7 -78.3(2) . . . . ?
B6 B3 B7 C7 26.09(15) . . . . ?
B4 B3 B7 C7 -100.79(17) . . . . ?
B2 B3 B7 C7 -18.4(2) . . . . ?
B1 B3 B7 B4 22.49(15) . . . . ?
B6 B3 B7 B4 126.88(15) . . . . ?
B2 B3 B7 B4 82.34(15) . . . . ?
B1 B3 B7 B6 -104.39(18) . . . . ?
B4 B3 B7 B6 -126.88(15) . . . . ?
B2 B3 B7 B6 -44.54(13) . . . . ?
B1 B3 B7 B8 -21.9(2) . . . . ?
B6 B3 B7 B8 82.53(14) . . . . ?
B4 B3 B7 B8 -44.35(13) . . . . ?
B2 B3 B7 B8 37.99(17) . . . . ?
B1 B4 B7 C7 79.30(19) . . . . ?
B8 B4 B7 C7 -25.37(14) . . . . ?
B5 B4 B7 C7 19.27(18) . . . . ?
B3 B4 B7 C7 101.80(16) . . . . ?
B1 B4 B7 B3 -22.50(15) . . . . ?
B8 B4 B7 B3 -127.16(15) . . . . ?
B5 B4 B7 B3 -82.52(14) . . . . ?
B1 B4 B7 B6 22.21(19) . . . . ?
B8 B4 B7 B6 -82.46(14) . . . . ?
B5 B4 B7 B6 -37.82(16) . . . . ?
B3 B4 B7 B6 44.71(13) . . . . ?
B1 B4 B7 B8 104.67(17) . . . . ?
B5 B4 B7 B8 44.64(13) . . . . ?
B3 B4 B7 B8 127.16(15) . . . . ?
B3 B6 B7 C7 -149.51(17) . . . . ?
B2 B6 B7 C7 -103.89(16) . . . . ?
B9 B6 B7 C7 -45.57(12) . . . . ?
C7 B6 B7 B3 149.51(17) . . . . ?
B2 B6 B7 B3 45.62(13) . . . . ?
B9 B6 B7 B3 103.94(14) . . . . ?
C7 B6 B7 B4 103.57(16) . . . . ?
B3 B6 B7 B4 -45.94(13) . . . . ?
B2 B6 B7 B4 -0.32(16) . . . . ?
B9 B6 B7 B4 58.00(14) . . . . ?
C7 B6 B7 B8 45.32(12) . . . . ?
B3 B6 B7 B8 -104.19(14) . . . . ?
B2 B6 B7 B8 -58.56(14) . . . . ?
B9 B6 B7 B8 -0.24(13) . . . . ?
B1 B5 B8 C7 77.9(2) . . . . ?
B9 B5 B8 C7 -25.78(14) . . . . ?
B4 B5 B8 C7 100.78(16) . . . . ?
B2 B5 B8 C7 18.22(19) . . . . ?
B1 B5 B8 B4 -22.84(15) . . . . ?
B9 B5 B8 B4 -126.56(15) . . . . ?
B2 B5 B8 B4 -82.56(15) . . . . ?
B1 B5 B8 B9 103.72(17) . . . . ?
B4 B5 B8 B9 126.56(15) . . . . ?
B2 B5 B8 B9 44.00(13) . . . . ?
B1 B5 B8 B7 21.4(2) . . . . ?
B9 B5 B8 B7 -82.30(14) . . . . ?
B4 B5 B8 B7 44.26(13) . . . . ?
B2 B5 B8 B7 -38.30(17) . . . . ?
B1 B4 B8 C7 -78.7(2) . . . . ?
B7 B4 B8 C7 25.42(14) . . . . ?
B5 B4 B8 C7 -101.70(16) . . . . ?
B3 B4 B8 C7 -18.93(19) . . . . ?
B1 B4 B8 B5 23.04(16) . . . . ?
B7 B4 B8 B5 127.12(15) . . . . ?
B3 B4 B8 B5 82.77(15) . . . . ?
B1 B4 B8 B9 -21.8(2) . . . . ?
B7 B4 B8 B9 82.27(14) . . . . ?
B5 B4 B8 B9 -44.85(13) . . . . ?
B3 B4 B8 B9 37.92(17) . . . . ?
B1 B4 B8 B7 -104.08(18) . . . . ?
B5 B4 B8 B7 -127.12(15) . . . . ?
B3 B4 B8 B7 -44.35(13) . . . . ?
B3 B7 B8 C7 -104.28(16) . . . . ?
B4 B7 B8 C7 -150.00(17) . . . . ?
B6 B7 B8 C7 -45.78(12) . . . . ?
C7 B7 B8 B5 104.45(16) . . . . ?
B3 B7 B8 B5 0.17(17) . . . . ?
B4 B7 B8 B5 -45.55(14) . . . . ?
B6 B7 B8 B5 58.67(15) . . . . ?
C7 B7 B8 B4 150.00(17) . . . . ?
B3 B7 B8 B4 45.72(14) . . . . ?
B6 B7 B8 B4 104.22(14) . . . . ?
C7 B7 B8 B9 46.02(12) . . . . ?
B3 B7 B8 B9 -58.26(15) . . . . ?
B4 B7 B8 B9 -103.98(14) . . . . ?
B6 B7 B8 B9 0.24(13) . . . . ?
B1 B2 B9 C7 77.09(19) . . . . ?
B6 B2 B9 C7 -26.52(14) . . . . ?
B5 B2 B9 C7 100.36(16) . . . . ?
B3 B2 B9 C7 17.85(18) . . . . ?
B1 B2 B9 B5 -23.27(16) . . . . ?
B6 B2 B9 B5 -126.88(15) . . . . ?
B3 B2 B9 B5 -82.51(15) . . . . ?
B1 B2 B9 B6 103.62(18) . . . . ?
B5 B2 B9 B6 126.88(15) . . . . ?
B3 B2 B9 B6 44.37(13) . . . . ?
B1 B2 B9 B8 20.7(2) . . . . ?
B6 B2 B9 B8 -82.93(14) . . . . ?
B5 B2 B9 B8 43.95(13) . . . . ?
B3 B2 B9 B8 -38.56(17) . . . . ?
B1 B5 B9 C7 -78.97(19) . . . . ?
B8 B5 B9 C7 25.45(13) . . . . ?
B4 B5 B9 C7 -19.65(17) . . . . ?
B2 B5 B9 C7 -102.14(16) . . . . ?
B1 B5 B9 B2 23.17(15) . . . . ?
B8 B5 B9 B2 127.59(15) . . . . ?
B4 B5 B9 B2 82.49(14) . . . . ?
B1 B5 B9 B6 -21.8(2) . . . . ?
B8 B5 B9 B6 82.67(14) . . . . ?
B4 B5 B9 B6 37.57(16) . . . . ?
B2 B5 B9 B6 -44.92(13) . . . . ?
B1 B5 B9 B8 -104.42(18) . . . . ?
B4 B5 B9 B8 -45.10(13) . . . . ?
B2 B5 B9 B8 -127.59(15) . . . . ?
B3 B6 B9 C7 103.29(16) . . . . ?
B2 B6 B9 C7 149.05(16) . . . . ?
B7 B6 B9 C7 45.20(12) . . . . ?
C7 B6 B9 B2 -149.05(16) . . . . ?
B3 B6 B9 B2 -45.76(13) . . . . ?
B7 B6 B9 B2 -103.85(14) . . . . ?
C7 B6 B9 B5 -103.05(15) . . . . ?
B3 B6 B9 B5 0.24(17) . . . . ?
B2 B6 B9 B5 46.00(13) . . . . ?
B7 B6 B9 B5 -57.85(15) . . . . ?
C7 B6 B9 B8 -44.96(12) . . . . ?
B3 B6 B9 B8 58.34(15) . . . . ?
B2 B6 B9 B8 104.10(14) . . . . ?
B7 B6 B9 B8 0.24(13) . . . . ?
B5 B8 B9 C7 -149.82(16) . . . . ?
B4 B8 B9 C7 -103.86(16) . . . . ?
B7 B8 B9 C7 -45.76(12) . . . . ?
C7 B8 B9 B2 104.38(15) . . . . ?
B5 B8 B9 B2 -45.44(13) . . . . ?
B4 B8 B9 B2 0.52(17) . . . . ?
B7 B8 B9 B2 58.62(15) . . . . ?
C7 B8 B9 B5 149.82(16) . . . . ?
B4 B8 B9 B5 45.96(13) . . . . ?
B7 B8 B9 B5 104.06(14) . . . . ?
C7 B8 B9 B6 45.52(12) . . . . ?
B5 B8 B9 B6 -104.30(14) . . . . ?
B4 B8 B9 B6 -58.34(15) . . . . ?
B7 B8 B9 B6 -0.24(13) . . . . ?
B5 B8 C7 N1 149.98(16) . . . . ?
B4 B8 C7 N1 -145.20(16) . . . . ?
B9 B8 C7 N1 122.86(19) . . . . ?
B7 B8 C7 N1 -118.44(19) . . . . ?
B5 B8 C7 B7 -91.58(16) . . . . ?
B4 B8 C7 B7 -26.76(15) . . . . ?
B9 B8 C7 B7 -118.70(14) . . . . ?
B5 B8 C7 B6 -31.8(2) . . . . ?
B4 B8 C7 B6 33.0(2) . . . . ?
B9 B8 C7 B6 -58.89(14) . . . . ?
B7 B8 C7 B6 59.81(15) . . . . ?
B5 B8 C7 B9 27.12(14) . . . . ?
B4 B8 C7 B9 91.93(16) . . . . ?
B7 B8 C7 B9 118.70(14) . . . . ?
B3 B7 C7 N1 -148.88(16) . . . . ?
B4 B7 C7 N1 146.03(16) . . . . ?
B6 B7 C7 N1 -121.48(19) . . . . ?
B8 B7 C7 N1 119.24(19) . . . . ?
B3 B7 C7 B8 91.88(16) . . . . ?
B4 B7 C7 B8 26.79(15) . . . . ?
B6 B7 C7 B8 119.28(15) . . . . ?
B3 B7 C7 B6 -27.40(15) . . . . ?
B4 B7 C7 B6 -92.49(16) . . . . ?
B8 B7 C7 B6 -119.28(15) . . . . ?
B3 B7 C7 B9 31.4(2) . . . . ?
B4 B7 C7 B9 -33.70(19) . . . . ?
B6 B7 C7 B9 58.79(14) . . . . ?
B8 B7 C7 B9 -60.49(14) . . . . ?
B3 B6 C7 N1 145.03(17) . . . . ?
B2 B6 C7 N1 -149.91(16) . . . . ?
B9 B6 C7 N1 -122.3(2) . . . . ?
B7 B6 C7 N1 117.9(2) . . . . ?
B3 B6 C7 B8 -33.2(2) . . . . ?
B2 B6 C7 B8 31.89(19) . . . . ?
B9 B6 C7 B8 59.53(15) . . . . ?
B7 B6 C7 B8 -60.26(15) . . . . ?
B3 B6 C7 B7 27.10(15) . . . . ?
B2 B6 C7 B7 92.15(16) . . . . ?
B9 B6 C7 B7 119.80(15) . . . . ?
B3 B6 C7 B9 -92.70(16) . . . . ?
B2 B6 C7 B9 -27.64(14) . . . . ?
B7 B6 C7 B9 -119.80(15) . . . . ?
B2 B9 C7 N1 149.04(16) . . . . ?
B5 B9 C7 N1 -145.88(16) . . . . ?
B6 B9 C7 N1 121.1(2) . . . . ?
B8 B9 C7 N1 -119.0(2) . . . . ?
B2 B9 C7 B8 -91.92(16) . . . . ?
B5 B9 C7 B8 -26.84(14) . . . . ?
B6 B9 C7 B8 -119.84(14) . . . . ?
B2 B9 C7 B7 -31.24(19) . . . . ?
B5 B9 C7 B7 33.84(18) . . . . ?
B6 B9 C7 B7 -59.16(14) . . . . ?
B8 B9 C7 B7 60.68(14) . . . . ?
B2 B9 C7 B6 27.92(15) . . . . ?
B5 B9 C7 B6 93.00(15) . . . . ?
B8 B9 C7 B6 119.84(14) . . . . ?
N1 C8 C9 C14 -18.5(2) . . . . ?
N1 C10 C11 C14 -19.4(2) . . . . ?
N1 C12 C13 C14 -18.5(2) . . . . ?
C12 C13 C14 C11 -46.9(2) . . . . ?
C12 C13 C14 C15 -170.26(16) . . . . ?
C12 C13 C14 C9 68.0(2) . . . . ?
C10 C11 C14 C13 68.68(19) . . . . ?
C10 C11 C14 C15 -170.00(16) . . . . ?
C10 C11 C14 C9 -46.2(2) . . . . ?
C8 C9 C14 C13 -46.5(2) . . . . ?
C8 C9 C14 C11 68.2(2) . . . . ?
C8 C9 C14 C15 -167.11(16) . . . . ?
B8 C7 N1 C10 49.6(2) . . . . ?
B7 C7 N1 C10 -39.2(2) . . . . ?
B6 C7 N1 C10 -128.35(18) . . . . ?
B9 C7 N1 C10 140.51(17) . . . . ?
B8 C7 N1 C12 -70.5(2) . . . . ?
B7 C7 N1 C12 -159.20(16) . . . . ?
B6 C7 N1 C12 111.62(19) . . . . ?
B9 C7 N1 C12 20.5(2) . . . . ?
B8 C7 N1 C8 169.30(17) . . . . ?
B7 C7 N1 C8 80.6(2) . . . . ?
B6 C7 N1 C8 -8.6(2) . . . . ?
B9 C7 N1 C8 -99.8(2) . . . . ?
C11 C10 N1 C7 -168.50(14) . . . . ?
C11 C10 N1 C12 -46.92(19) . . . . ?
C11 C10 N1 C8 69.74(18) . . . . ?
C13 C12 N1 C7 -169.61(15) . . . . ?
C13 C12 N1 C10 68.59(18) . . . . ?
C13 C12 N1 C8 -47.68(19) . . . . ?
C9 C8 N1 C7 -169.14(14) . . . . ?
C9 C8 N1 C10 -47.39(18) . . . . ?
C9 C8 N1 C12 69.16(18) . . . . ?
C13 C14 C15 C16 172.07(16) . . . . ?
C11 C14 C15 C16 52.5(2) . . . . ?
C9 C14 C15 C16 -68.9(2) . . . . ?
C14 C15 C16 C17 170.29(16) . . . . ?
C15 C16 C17 C18 166.18(16) . . . . ?
C16 C17 C18 C19 -178.22(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        17.46
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.064