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


data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Nazarenko, Alexander'
'Nemykin, Victor'

_publ_contact_author_name        'Nazarenko, Alexander'
_publ_contact_author_email       nazareay@buffalostate.edu

_publ_section_title              
;
Crystal Data behind Efficient Cesium Recognition:
Triphenylcyanoborates of Potassium, Rubidium, and Cesium
;

# Attachment '- csRbk.cif'

data_cs
_database_code_depnum_ccdc_archive 'CCDC 831091'
#TrackingRef '- csRbk.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
cesium triphenylcyanoborate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 B2 Cs N2, CH4O, Cs'
_chemical_formula_sum            'C39 H34 B2 Cs2 N2 O'
_chemical_formula_weight         834.12

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'
Cs Cs -0.3680 2.1192 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   23.317(5)
_cell_length_b                   18.586(4)
_cell_length_c                   9.2090(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.36(3)
_cell_angle_gamma                90.00
_cell_volume                     3829.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      12
_cell_measurement_theta_max      13

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      292(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            3452
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3452
_reflns_number_gt                2868
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0550P)^2^+1.5987P] 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    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00052(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3452
_refine_ls_number_parameters     220
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Cs1 Cs 0.0000 0.446878(16) 0.2500 0.05802(15) Uani 1 2 d S . .
N1 N 0.04494(17) 0.4186(2) 0.6181(4) 0.0808(10) Uani 1 1 d . . .
C1 C 0.08346(18) 0.3830(2) 0.6092(4) 0.0598(9) Uani 1 1 d . . .
C11 C 0.13019(16) 0.33582(18) 0.4052(4) 0.0559(8) Uani 1 1 d . . .
C12 C 0.15546(19) 0.3899(2) 0.3402(4) 0.0713(10) Uani 1 1 d . . .
H12A H 0.1802 0.4234 0.4027 0.086 Uiso 1 1 calc R . .
C13 C 0.1451(2) 0.3958(3) 0.1841(5) 0.0853(13) Uani 1 1 d . . .
H13A H 0.1627 0.4331 0.1447 0.102 Uiso 1 1 calc R . .
C14 C 0.1096(2) 0.3480(3) 0.0893(5) 0.0870(13) Uani 1 1 d . . .
H14A H 0.1032 0.3517 -0.0148 0.104 Uiso 1 1 calc R . .
C15 C 0.0834(2) 0.2938(3) 0.1495(5) 0.0883(14) Uani 1 1 d . . .
H15A H 0.0586 0.2608 0.0856 0.106 Uiso 1 1 calc R . .
C16 C 0.0936(2) 0.2880(2) 0.3050(5) 0.0724(11) Uani 1 1 d . . .
H16A H 0.0753 0.2509 0.3432 0.087 Uiso 1 1 calc R . .
C21 C 0.19999(16) 0.36914(19) 0.6900(4) 0.0589(8) Uani 1 1 d . . .
C22 C 0.25349(19) 0.3515(3) 0.6633(5) 0.0838(13) Uani 1 1 d . . .
H22A H 0.2532 0.3205 0.5837 0.101 Uiso 1 1 calc R . .
C23 C 0.3082(2) 0.3782(3) 0.7513(6) 0.0959(15) Uani 1 1 d . . .
H23A H 0.3433 0.3648 0.7295 0.115 Uiso 1 1 calc R . .
C24 C 0.3107(2) 0.4235(3) 0.8676(6) 0.0920(14) Uani 1 1 d . . .
H24A H 0.3472 0.4416 0.9257 0.110 Uiso 1 1 calc R . .
C25 C 0.2587(2) 0.4423(2) 0.8984(5) 0.0824(12) Uani 1 1 d . . .
H25A H 0.2597 0.4729 0.9789 0.099 Uiso 1 1 calc R . .
C26 C 0.20451(18) 0.4158(2) 0.8101(4) 0.0634(9) Uani 1 1 d . . .
H26A H 0.1697 0.4300 0.8324 0.076 Uiso 1 1 calc R . .
C31 C 0.13040(17) 0.2526(2) 0.6463(4) 0.0591(9) Uani 1 1 d . . .
C32 C 0.1683(2) 0.1983(2) 0.6271(6) 0.0891(14) Uani 1 1 d . . .
H32A H 0.1974 0.2098 0.5795 0.107 Uiso 1 1 calc R . .
C33 C 0.1657(3) 0.1287(3) 0.6740(6) 0.1011(16) Uani 1 1 d . . .
H33A H 0.1919 0.0944 0.6560 0.121 Uiso 1 1 calc R . .
C34 C 0.1254(3) 0.1100(3) 0.7455(6) 0.1037(17) Uani 1 1 d . . .
H34A H 0.1234 0.0629 0.7774 0.124 Uiso 1 1 calc R . .
C35 C 0.0868(3) 0.1614(3) 0.7715(6) 0.1040(17) Uani 1 1 d . . .
H35A H 0.0590 0.1489 0.8224 0.125 Uiso 1 1 calc R . .
C36 C 0.08911(19) 0.2323(2) 0.7220(5) 0.0734(11) Uani 1 1 d . . .
H36A H 0.0627 0.2663 0.7401 0.088 Uiso 1 1 calc R . .
B1 B 0.13750(19) 0.3339(2) 0.5883(4) 0.0560(9) Uani 1 1 d . . .
Cs2 Cs 0.2500 0.2500 0.0000 0.1115(2) Uani 1 2 d S . .
O1 O 0.024(2) 0.058(2) 0.324(6) 0.39(3) Uani 0.50 1 d PD . 1
H2M H 0.0483 0.0488 0.4060 0.506 Uiso 0.50 1 calc PR . 1
C99 C 0.010(2) 0.078(3) 0.159(7) 0.262(19) Uani 0.50 1 d PD . 1
H99A H 0.0009 0.1249 0.1147 0.314 Uiso 0.50 1 calc PR . 1
H99C H 0.0243 0.0478 0.0922 0.314 Uiso 0.50 1 calc PR . 1
H99D H 0.0406 0.0824 0.2540 0.314 Uiso 0.50 1 calc PR . 1

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
Cs1 0.0693(2) 0.0522(2) 0.0580(2) 0.000 0.02694(15) 0.000
N1 0.088(2) 0.086(2) 0.076(2) -0.0028(19) 0.0365(19) 0.033(2)
C1 0.073(2) 0.063(2) 0.0468(18) -0.0030(16) 0.0231(17) 0.0089(19)
C11 0.066(2) 0.0538(19) 0.0561(19) -0.0059(15) 0.0302(16) 0.0050(16)
C12 0.079(3) 0.077(3) 0.064(2) -0.004(2) 0.030(2) -0.009(2)
C13 0.105(3) 0.099(3) 0.066(2) 0.008(3) 0.046(2) -0.007(3)
C14 0.118(4) 0.097(3) 0.057(2) -0.002(2) 0.041(2) 0.010(3)
C15 0.121(4) 0.079(3) 0.065(3) -0.020(2) 0.027(3) -0.006(3)
C16 0.101(3) 0.055(2) 0.068(2) -0.0062(18) 0.036(2) -0.001(2)
C21 0.069(2) 0.054(2) 0.059(2) 0.0067(16) 0.0276(17) 0.0083(17)
C22 0.073(3) 0.104(3) 0.084(3) -0.011(3) 0.039(2) 0.008(3)
C23 0.069(3) 0.118(4) 0.104(4) 0.001(3) 0.030(3) 0.004(3)
C24 0.073(3) 0.093(3) 0.102(4) 0.011(3) 0.009(3) -0.003(3)
C25 0.096(3) 0.065(3) 0.076(3) -0.002(2) 0.008(2) 0.004(2)
C26 0.073(2) 0.0512(19) 0.067(2) 0.0010(17) 0.0223(19) 0.0096(18)
C31 0.069(2) 0.059(2) 0.054(2) -0.0025(15) 0.0255(17) 0.0044(17)
C32 0.114(4) 0.063(3) 0.109(4) 0.008(2) 0.062(3) 0.020(3)
C33 0.133(5) 0.061(3) 0.118(4) 0.007(3) 0.049(4) 0.023(3)
C34 0.135(5) 0.064(3) 0.105(4) 0.013(3) 0.020(4) -0.003(3)
C35 0.113(4) 0.099(4) 0.111(4) 0.021(3) 0.048(3) -0.025(3)
C36 0.071(2) 0.073(3) 0.083(3) 0.005(2) 0.033(2) -0.004(2)
B1 0.064(2) 0.057(2) 0.056(2) -0.0013(18) 0.0318(19) 0.0091(18)
Cs2 0.1424(5) 0.0797(3) 0.0948(4) 0.0315(2) 0.0047(3) 0.0170(3)
O1 0.41(8) 0.41(5) 0.40(7) -0.15(5) 0.18(6) -0.03(4)
C99 0.21(3) 0.27(4) 0.28(5) -0.01(4) 0.03(3) -0.07(3)

_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
N1 C1 1.137(5) . ?
C1 B1 1.611(5) . ?
C11 C12 1.384(5) . ?
C11 C16 1.388(5) . ?
C11 B1 1.647(5) . ?
C12 C13 1.393(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.353(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.374(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.388(6) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C21 C22 1.378(5) . ?
C21 C26 1.386(5) . ?
C21 B1 1.631(6) . ?
C22 C23 1.396(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.350(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.366(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(6) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C31 C32 1.385(5) . ?
C31 C36 1.391(5) . ?
C31 B1 1.626(5) . ?
C32 C33 1.371(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.335(8) . ?
C33 H33A 0.9300 . ?
C34 C35 1.378(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.400(6) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
O1 C99 1.510(19) . ?
O1 H2M 0.8200 . ?
C99 O1 0.93(5) 2 ?
C99 H99A 0.9600 . ?
C99 H99C 0.9600 . ?
C99 H99D 0.9600 . ?

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
N1 C1 B1 177.2(4) . . ?
C12 C11 C16 115.8(3) . . ?
C12 C11 B1 121.7(3) . . ?
C16 C11 B1 122.3(3) . . ?
C11 C12 C13 122.2(4) . . ?
C11 C12 H12A 118.9 . . ?
C13 C12 H12A 118.9 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 118.8(4) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C11 C16 C15 122.1(4) . . ?
C11 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
C22 C21 C26 115.0(4) . . ?
C22 C21 B1 120.6(3) . . ?
C26 C21 B1 124.4(3) . . ?
C21 C22 C23 122.4(4) . . ?
C21 C22 H22A 118.8 . . ?
C23 C22 H22A 118.8 . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 118.7(5) . . ?
C23 C24 H24A 120.6 . . ?
C25 C24 H24A 120.6 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C25 C26 C21 122.8(4) . . ?
C25 C26 H26A 118.6 . . ?
C21 C26 H26A 118.6 . . ?
C32 C31 C36 115.0(4) . . ?
C32 C31 B1 120.5(3) . . ?
C36 C31 B1 124.5(3) . . ?
C33 C32 C31 124.1(5) . . ?
C33 C32 H32A 118.0 . . ?
C31 C32 H32A 118.0 . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 119.4(5) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C31 C36 C35 121.0(4) . . ?
C31 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C1 B1 C31 109.4(3) . . ?
C1 B1 C21 107.8(3) . . ?
C31 B1 C21 110.0(3) . . ?
C1 B1 C11 104.5(3) . . ?
C31 B1 C11 111.4(3) . . ?
C21 B1 C11 113.4(3) . . ?
C99 O1 C99 96(8) 2 . ?
C99 O1 H2M 109.5 2 . ?
O1 C99 H99A 109.5 2 . ?
O1 C99 H99C 109.5 2 . ?
H99A C99 H99C 109.5 . . ?
O1 C99 H99D 109.5 2 . ?
H99A C99 H99D 109.5 . . ?
H99C C99 H99D 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

C16 C11 C12 C13 -0.3(6) . . . . ?
B1 C11 C12 C13 -174.0(4) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C12 C13 C14 C15 0.8(8) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C12 C11 C16 C15 0.5(6) . . . . ?
B1 C11 C16 C15 174.1(4) . . . . ?
C14 C15 C16 C11 0.0(7) . . . . ?
C26 C21 C22 C23 0.4(7) . . . . ?
B1 C21 C22 C23 -177.5(4) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C23 C24 C25 C26 -0.8(7) . . . . ?
C24 C25 C26 C21 1.0(6) . . . . ?
C22 C21 C26 C25 -0.8(6) . . . . ?
B1 C21 C26 C25 177.1(4) . . . . ?
C36 C31 C32 C33 1.8(7) . . . . ?
B1 C31 C32 C33 179.4(5) . . . . ?
C31 C32 C33 C34 -1.3(9) . . . . ?
C32 C33 C34 C35 -0.1(9) . . . . ?
C33 C34 C35 C36 0.8(9) . . . . ?
C32 C31 C36 C35 -1.0(7) . . . . ?
B1 C31 C36 C35 -178.4(4) . . . . ?
C34 C35 C36 C31 -0.3(8) . . . . ?
C32 C31 B1 C1 174.0(4) . . . . ?
C36 C31 B1 C1 -8.6(5) . . . . ?
C32 C31 B1 C21 -67.7(5) . . . . ?
C36 C31 B1 C21 109.6(4) . . . . ?
C32 C31 B1 C11 58.9(5) . . . . ?
C36 C31 B1 C11 -123.7(4) . . . . ?
C22 C21 B1 C1 -161.9(4) . . . . ?
C26 C21 B1 C1 20.4(5) . . . . ?
C22 C21 B1 C31 78.9(4) . . . . ?
C26 C21 B1 C31 -98.8(4) . . . . ?
C22 C21 B1 C11 -46.7(5) . . . . ?
C26 C21 B1 C11 135.6(4) . . . . ?
C12 C11 B1 C1 86.6(4) . . . . ?
C16 C11 B1 C1 -86.7(4) . . . . ?
C12 C11 B1 C31 -155.4(4) . . . . ?
C16 C11 B1 C31 31.4(5) . . . . ?
C12 C11 B1 C21 -30.6(5) . . . . ?
C16 C11 B1 C21 156.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.070
#======================================END

data_rb
_database_code_depnum_ccdc_archive 'CCDC 831092'
#TrackingRef '- csRbk.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
rubidium triphenylcyanoborate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 B2 N2 Rb2'
_chemical_formula_sum            'C38 H30 B2 N2 Rb2'
_chemical_formula_weight         707.20

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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthrhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   27.406(6)
_cell_length_b                   15.760(3)
_cell_length_c                   15.649(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6759(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      12
_cell_measurement_theta_max      13

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    2.924
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   'teXsan(Molecular Structure Corporation,1999)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC-7S diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        1
_diffrn_reflns_number            5982
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_av_sigmaI/netI    0.1387
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5982
_reflns_number_gt                2407
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'MSC/AFC Diffractometer Control Software'
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_reduction        'teXsan(Molecular Structure Corporation,1999)'
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2001)'

_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5982
_refine_ls_number_parameters     398
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.1975
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_restrained_S_all      0.856
_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
N1 N 0.0316(2) 0.7128(3) 0.1943(3) 0.0655(17) Uani 1 1 d U . .
C1 C -0.0035(3) 0.7253(4) 0.2318(4) 0.0498(18) Uani 1 1 d U . .
C11 C -0.0602(2) 0.8337(4) 0.3147(4) 0.0549(17) Uani 1 1 d DU . .
C12 C -0.1006(3) 0.8617(4) 0.3576(4) 0.0686(19) Uani 1 1 d DU . .
H12A H -0.1268 0.8246 0.3631 0.082 Uiso 1 1 calc R . .
C13 C -0.1050(3) 0.9422(5) 0.3934(5) 0.084(2) Uani 1 1 d DU . .
H13A H -0.1334 0.9575 0.4223 0.101 Uiso 1 1 calc R . .
C14 C -0.0679(3) 0.9975(5) 0.3858(6) 0.103(3) Uani 1 1 d DU . .
H14A H -0.0700 1.0510 0.4105 0.123 Uiso 1 1 calc R . .
C15 C -0.0273(3) 0.9748(5) 0.3417(6) 0.118(3) Uani 1 1 d DU . .
H15A H -0.0016 1.0129 0.3362 0.142 Uiso 1 1 calc R . .
C16 C -0.0240(3) 0.8941(4) 0.3046(5) 0.088(2) Uani 1 1 d DU . .
H16A H 0.0033 0.8807 0.2721 0.106 Uiso 1 1 calc R . .
C21 C -0.0512(2) 0.6764(4) 0.3689(3) 0.0424(15) Uani 1 1 d DU . .
C22 C -0.0925(2) 0.6484(4) 0.4115(4) 0.0557(18) Uani 1 1 d DU . .
H22A H -0.1228 0.6590 0.3872 0.067 Uiso 1 1 calc R . .
C23 C -0.0905(3) 0.6052(4) 0.4888(4) 0.072(2) Uani 1 1 d DU . .
H23A H -0.1190 0.5870 0.5153 0.086 Uiso 1 1 calc R . .
C24 C -0.0462(3) 0.5897(5) 0.5253(5) 0.081(2) Uani 1 1 d DU . .
H24A H -0.0444 0.5617 0.5775 0.097 Uiso 1 1 calc R . .
C25 C -0.0044(3) 0.6156(5) 0.4849(5) 0.080(2) Uani 1 1 d DU . .
H25A H 0.0259 0.6050 0.5095 0.095 Uiso 1 1 calc R . .
C26 C -0.0075(2) 0.6575(4) 0.4072(4) 0.065(2) Uani 1 1 d DU . .
H26A H 0.0213 0.6734 0.3799 0.078 Uiso 1 1 calc R . .
C31 C -0.0962(2) 0.7045(4) 0.2164(3) 0.0452(16) Uani 1 1 d DU . .
C32 C -0.1240(2) 0.7599(4) 0.1675(4) 0.0602(18) Uani 1 1 d DU . .
H32A H -0.1204 0.8180 0.1763 0.072 Uiso 1 1 calc R . .
C33 C -0.1567(3) 0.7326(5) 0.1063(4) 0.071(2) Uani 1 1 d DU . .
H33A H -0.1747 0.7719 0.0751 0.085 Uiso 1 1 calc R . .
C34 C -0.1626(3) 0.6478(5) 0.0919(5) 0.076(2) Uani 1 1 d DU . .
H34A H -0.1846 0.6289 0.0508 0.091 Uiso 1 1 calc R . .
C35 C -0.1357(3) 0.5905(4) 0.1388(4) 0.074(2) Uani 1 1 d DU . .
H35A H -0.1396 0.5327 0.1291 0.089 Uiso 1 1 calc R . .
C36 C -0.1032(2) 0.6176(4) 0.1995(4) 0.0599(19) Uani 1 1 d DU . .
H36A H -0.0853 0.5777 0.2302 0.072 Uiso 1 1 calc R . .
B1 B -0.0554(3) 0.7359(5) 0.2823(4) 0.0464(19) Uani 1 1 d U . .
N2 N 0.0778(2) 0.8085(4) 0.4868(3) 0.0665(16) Uani 1 1 d U . .
C2 C 0.1125(3) 0.7966(4) 0.4491(3) 0.0518(18) Uani 1 1 d U . .
C41 C 0.20498(19) 0.8139(4) 0.4666(3) 0.0447(14) Uani 1 1 d DU . .
C42 C 0.2272(2) 0.7597(4) 0.5244(4) 0.0548(18) Uani 1 1 d DU . .
H42A H 0.2203 0.7020 0.5218 0.066 Uiso 1 1 calc R . .
C43 C 0.2594(2) 0.7891(5) 0.5861(4) 0.069(2) Uani 1 1 d DU . .
H43A H 0.2740 0.7509 0.6235 0.083 Uiso 1 1 calc R . .
C44 C 0.2698(3) 0.8742(5) 0.5925(4) 0.081(3) Uani 1 1 d DU . .
H44A H 0.2906 0.8942 0.6350 0.097 Uiso 1 1 calc R . .
C45 C 0.2492(3) 0.9292(5) 0.5351(5) 0.098(3) Uani 1 1 d DU . .
H45A H 0.2567 0.9867 0.5370 0.118 Uiso 1 1 calc R . .
C46 C 0.2173(3) 0.8987(5) 0.4749(4) 0.079(2) Uani 1 1 d DU . .
H46A H 0.2031 0.9373 0.4373 0.095 Uiso 1 1 calc R . .
C51 C 0.1616(2) 0.8395(3) 0.3116(4) 0.0450(17) Uani 1 1 d DU . .
C52 C 0.1185(2) 0.8641(4) 0.2723(4) 0.0600(19) Uani 1 1 d DU . .
H52A H 0.0892 0.8536 0.3005 0.072 Uiso 1 1 calc R . .
C53 C 0.1168(3) 0.9034(4) 0.1936(4) 0.074(2) Uani 1 1 d DU . .
H53A H 0.0869 0.9168 0.1690 0.089 Uiso 1 1 calc R . .
C54 C 0.1590(3) 0.9224(4) 0.1523(4) 0.078(2) Uani 1 1 d DU . .
H54A H 0.1581 0.9505 0.1000 0.093 Uiso 1 1 calc R . .
C55 C 0.2026(3) 0.9002(4) 0.1875(4) 0.073(2) Uani 1 1 d DU . .
H55A H 0.2316 0.9120 0.1587 0.088 Uiso 1 1 calc R . .
C56 C 0.2039(2) 0.8601(4) 0.2661(4) 0.0570(19) Uani 1 1 d DU . .
H56A H 0.2340 0.8463 0.2897 0.068 Uiso 1 1 calc R . .
C61 C 0.1694(2) 0.6838(4) 0.3712(3) 0.0390(14) Uani 1 1 d DU . .
C62 C 0.1310(2) 0.6250(4) 0.3687(4) 0.0568(18) Uani 1 1 d DU . .
H62A H 0.1006 0.6406 0.3901 0.068 Uiso 1 1 calc R . .
C63 C 0.1370(3) 0.5436(4) 0.3349(4) 0.070(2) Uani 1 1 d DU . .
H63A H 0.1105 0.5068 0.3326 0.084 Uiso 1 1 calc R . .
C64 C 0.1814(3) 0.5175(4) 0.3052(4) 0.067(2) Uani 1 1 d DU . .
H64A H 0.1852 0.4632 0.2830 0.080 Uiso 1 1 calc R . .
C65 C 0.2201(2) 0.5722(4) 0.3083(4) 0.0628(19) Uani 1 1 d DU . .
H65A H 0.2506 0.5548 0.2891 0.075 Uiso 1 1 calc R . .
C66 C 0.2138(2) 0.6533(4) 0.3400(4) 0.0525(17) Uani 1 1 d DU . .
H66A H 0.2406 0.6895 0.3406 0.063 Uiso 1 1 calc R . .
B2 B 0.1638(3) 0.7823(4) 0.3989(4) 0.046(2) Uani 1 1 d U . .
Rb1 Rb 0.13852(2) 0.68754(5) 0.16246(4) 0.0599(2) Uani 1 1 d . . .
Rb2 Rb -0.03115(2) 0.81759(5) 0.52968(4) 0.0699(2) Uani 1 1 d . . .

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
N1 0.047(4) 0.092(5) 0.058(4) -0.006(3) 0.009(3) -0.009(3)
C1 0.046(4) 0.057(5) 0.046(4) -0.006(3) -0.005(3) -0.010(4)
C11 0.050(4) 0.053(4) 0.061(4) 0.007(3) -0.007(3) 0.002(3)
C12 0.072(5) 0.060(4) 0.074(4) 0.004(4) 0.002(4) 0.007(4)
C13 0.094(6) 0.067(5) 0.091(5) -0.002(4) 0.000(4) 0.024(4)
C14 0.106(6) 0.061(5) 0.141(6) -0.034(5) -0.017(5) 0.024(5)
C15 0.095(6) 0.073(5) 0.186(7) -0.029(5) 0.001(5) -0.001(5)
C16 0.068(5) 0.061(5) 0.136(5) -0.023(4) -0.002(4) 0.001(4)
C21 0.037(4) 0.045(4) 0.045(3) -0.004(3) 0.002(3) -0.003(4)
C22 0.042(4) 0.065(5) 0.060(4) 0.002(4) -0.007(4) 0.005(4)
C23 0.078(6) 0.071(5) 0.066(5) 0.012(4) 0.009(4) -0.008(5)
C24 0.106(7) 0.077(6) 0.060(5) 0.017(4) 0.010(5) 0.004(5)
C25 0.068(6) 0.091(6) 0.080(6) 0.018(5) -0.013(5) 0.014(5)
C26 0.058(5) 0.080(6) 0.058(4) 0.009(4) 0.000(4) 0.005(4)
C31 0.030(4) 0.063(5) 0.043(3) -0.003(3) 0.002(3) -0.011(3)
C32 0.045(4) 0.070(5) 0.066(4) 0.001(4) -0.005(4) -0.006(4)
C33 0.059(5) 0.086(6) 0.068(5) 0.009(5) -0.014(4) 0.003(5)
C34 0.051(5) 0.113(6) 0.063(5) -0.007(5) -0.017(4) -0.017(5)
C35 0.066(5) 0.068(5) 0.088(5) -0.014(4) -0.007(5) -0.022(4)
C36 0.054(5) 0.058(5) 0.068(4) -0.001(4) -0.014(4) -0.013(4)
B1 0.034(4) 0.054(5) 0.051(4) 0.007(4) 0.002(4) 0.000(4)
N2 0.053(4) 0.092(4) 0.054(3) -0.009(4) 0.011(3) 0.001(4)
C2 0.062(5) 0.059(5) 0.034(3) 0.005(3) -0.010(3) -0.009(4)
C41 0.031(3) 0.057(4) 0.046(3) -0.010(4) 0.000(3) 0.002(4)
C42 0.033(4) 0.084(5) 0.048(4) -0.002(4) 0.006(3) -0.010(4)
C43 0.043(5) 0.109(7) 0.056(4) -0.001(4) -0.002(4) -0.002(4)
C44 0.060(6) 0.128(8) 0.056(5) -0.032(5) -0.012(4) 0.002(6)
C45 0.100(6) 0.084(6) 0.110(6) -0.028(6) -0.050(6) -0.010(5)
C46 0.088(6) 0.068(6) 0.080(5) -0.014(5) -0.035(5) 0.004(5)
C51 0.046(4) 0.039(4) 0.050(4) -0.010(3) -0.001(3) -0.002(3)
C52 0.060(5) 0.069(5) 0.050(4) 0.003(4) -0.009(4) 0.000(4)
C53 0.082(6) 0.075(6) 0.066(5) 0.008(4) -0.021(4) -0.003(5)
C54 0.118(7) 0.053(5) 0.062(5) 0.016(4) -0.006(5) -0.010(5)
C55 0.095(7) 0.064(5) 0.060(5) 0.009(4) 0.016(4) -0.012(5)
C56 0.053(5) 0.046(4) 0.071(5) -0.001(4) -0.001(4) -0.002(4)
C61 0.039(4) 0.053(4) 0.026(3) 0.003(3) -0.003(3) 0.003(4)
C62 0.044(5) 0.067(5) 0.059(4) 0.001(4) 0.005(3) -0.010(4)
C63 0.073(6) 0.054(5) 0.083(5) 0.012(4) 0.004(5) -0.011(5)
C64 0.079(6) 0.050(5) 0.072(5) -0.001(4) 0.005(4) 0.003(5)
C65 0.057(5) 0.063(5) 0.068(5) 0.000(4) 0.005(4) -0.006(4)
C66 0.057(5) 0.046(4) 0.054(4) -0.004(3) -0.002(4) -0.002(3)
B2 0.038(5) 0.060(5) 0.039(4) -0.006(4) 0.006(3) -0.005(4)
Rb1 0.0563(4) 0.0815(5) 0.0418(3) -0.0024(4) 0.0013(3) -0.0033(5)
Rb2 0.0611(5) 0.0992(6) 0.0495(4) -0.0034(5) -0.0007(3) 0.0110(5)

_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
N1 C1 1.146(7) . ?
C1 B1 1.635(9) . ?
C11 C12 1.367(7) . ?
C11 C16 1.384(8) . ?
C11 B1 1.628(9) . ?
C12 C13 1.392(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.347(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.356(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.402(8) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C21 C26 1.372(7) . ?
C21 C22 1.386(7) . ?
C21 B1 1.652(8) . ?
C22 C23 1.391(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.362(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.372(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(8) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C31 C32 1.389(7) . ?
C31 C36 1.408(7) . ?
C31 B1 1.599(8) . ?
C32 C33 1.380(8) . ?
C32 H32A 0.9300 . ?
C33 C34 1.365(8) . ?
C33 H33A 0.9300 . ?
C34 C35 1.379(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.371(8) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
N2 C2 1.135(7) . ?
C2 B2 1.625(9) . ?
C41 C42 1.384(7) . ?
C41 C46 1.385(7) . ?
C41 B2 1.626(8) . ?
C42 C43 1.388(7) . ?
C42 H42A 0.9300 . ?
C43 C44 1.376(8) . ?
C43 H43A 0.9300 . ?
C44 C45 1.370(8) . ?
C44 H44A 0.9300 . ?
C45 C46 1.372(8) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C51 C52 1.386(7) . ?
C51 C56 1.399(7) . ?
C51 B2 1.639(9) . ?
C52 C53 1.379(7) . ?
C52 H52A 0.9300 . ?
C53 C54 1.358(8) . ?
C53 H53A 0.9300 . ?
C54 C55 1.363(8) . ?
C54 H54A 0.9300 . ?
C55 C56 1.384(7) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C61 C66 1.397(7) . ?
C61 C62 1.404(7) . ?
C61 B2 1.618(9) . ?
C62 C63 1.397(7) . ?
C62 H62A 0.9300 . ?
C63 C64 1.366(8) . ?
C63 H63A 0.9300 . ?
C64 C65 1.367(7) . ?
C64 H64A 0.9300 . ?
C65 C66 1.382(7) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?

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
N1 C1 B1 175.3(7) . . ?
C12 C11 C16 114.5(7) . . ?
C12 C11 B1 121.6(6) . . ?
C16 C11 B1 123.9(6) . . ?
C11 C12 C13 124.2(7) . . ?
C11 C12 H12A 117.9 . . ?
C13 C12 H12A 117.9 . . ?
C14 C13 C12 119.2(8) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C13 C14 C15 119.7(8) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C14 C15 C16 120.2(8) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C11 C16 C15 122.1(7) . . ?
C11 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
C26 C21 C22 115.7(6) . . ?
C26 C21 B1 122.9(5) . . ?
C22 C21 B1 121.1(5) . . ?
C21 C22 C23 122.9(6) . . ?
C21 C22 H22A 118.6 . . ?
C23 C22 H22A 118.6 . . ?
C24 C23 C22 119.1(7) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C23 C24 C25 119.9(7) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 119.6(7) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C21 C26 C25 122.7(6) . . ?
C21 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C32 C31 C36 115.8(6) . . ?
C32 C31 B1 122.9(6) . . ?
C36 C31 B1 121.1(5) . . ?
C33 C32 C31 122.8(6) . . ?
C33 C32 H32A 118.6 . . ?
C31 C32 H32A 118.6 . . ?
C34 C33 C32 119.8(7) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C33 C34 C35 119.3(7) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C36 C35 C34 120.9(7) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C35 C36 C31 121.4(6) . . ?
C35 C36 H36A 119.3 . . ?
C31 C36 H36A 119.3 . . ?
C31 B1 C11 116.0(5) . . ?
C31 B1 C1 105.4(5) . . ?
C11 B1 C1 108.5(5) . . ?
C31 B1 C21 113.8(5) . . ?
C11 B1 C21 106.7(5) . . ?
C1 B1 C21 106.1(5) . . ?
N2 C2 B2 177.0(7) . . ?
C42 C41 C46 115.3(6) . . ?
C42 C41 B2 122.8(6) . . ?
C46 C41 B2 121.7(6) . . ?
C41 C42 C43 121.9(6) . . ?
C41 C42 H42A 119.1 . . ?
C43 C42 H42A 119.1 . . ?
C44 C43 C42 120.5(7) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C45 C44 C43 118.9(7) . . ?
C45 C44 H44A 120.6 . . ?
C43 C44 H44A 120.6 . . ?
C44 C45 C46 119.5(8) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
C45 C46 C41 123.9(7) . . ?
C45 C46 H46A 118.1 . . ?
C41 C46 H46A 118.1 . . ?
C52 C51 C56 114.6(6) . . ?
C52 C51 B2 123.7(6) . . ?
C56 C51 B2 121.4(6) . . ?
C53 C52 C51 123.3(6) . . ?
C53 C52 H52A 118.3 . . ?
C51 C52 H52A 118.3 . . ?
C54 C53 C52 119.7(7) . . ?
C54 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C53 C54 C55 119.9(7) . . ?
C53 C54 H54A 120.1 . . ?
C55 C54 H54A 120.1 . . ?
C54 C55 C56 119.9(7) . . ?
C54 C55 H55A 120.1 . . ?
C56 C55 H55A 120.1 . . ?
C55 C56 C51 122.5(6) . . ?
C55 C56 H56A 118.7 . . ?
C51 C56 H56A 118.7 . . ?
C66 C61 C62 114.6(6) . . ?
C66 C61 B2 120.4(5) . . ?
C62 C61 B2 124.8(5) . . ?
C63 C62 C61 121.9(6) . . ?
C63 C62 H62A 119.0 . . ?
C61 C62 H62A 119.0 . . ?
C64 C63 C62 120.6(7) . . ?
C64 C63 H63A 119.7 . . ?
C62 C63 H63A 119.7 . . ?
C63 C64 C65 119.3(7) . . ?
C63 C64 H64A 120.3 . . ?
C65 C64 H64A 120.3 . . ?
C64 C65 C66 120.0(6) . . ?
C64 C65 H65A 120.0 . . ?
C66 C65 H65A 120.0 . . ?
C65 C66 C61 123.5(6) . . ?
C65 C66 H66A 118.2 . . ?
C61 C66 H66A 118.2 . . ?
C61 B2 C2 110.1(5) . . ?
C61 B2 C41 113.8(5) . . ?
C2 B2 C41 104.1(5) . . ?
C61 B2 C51 107.9(5) . . ?
C2 B2 C51 107.1(5) . . ?
C41 B2 C51 113.6(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
C16 C11 C12 C13 -3.8(10) . . . . ?
B1 C11 C12 C13 174.1(6) . . . . ?
C11 C12 C13 C14 0.6(12) . . . . ?
C12 C13 C14 C15 1.5(13) . . . . ?
C13 C14 C15 C16 -0.2(14) . . . . ?
C12 C11 C16 C15 5.1(11) . . . . ?
B1 C11 C16 C15 -172.7(7) . . . . ?
C14 C15 C16 C11 -3.3(13) . . . . ?
C26 C21 C22 C23 1.1(9) . . . . ?
B1 C21 C22 C23 -173.7(6) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C22 C23 C24 C25 -1.1(11) . . . . ?
C23 C24 C25 C26 0.2(12) . . . . ?
C22 C21 C26 C25 -2.1(10) . . . . ?
B1 C21 C26 C25 172.6(6) . . . . ?
C24 C25 C26 C21 1.5(11) . . . . ?
C36 C31 C32 C33 0.4(9) . . . . ?
B1 C31 C32 C33 175.3(6) . . . . ?
C31 C32 C33 C34 -0.2(11) . . . . ?
C32 C33 C34 C35 0.0(12) . . . . ?
C33 C34 C35 C36 0.0(12) . . . . ?
C34 C35 C36 C31 0.3(11) . . . . ?
C32 C31 C36 C35 -0.5(9) . . . . ?
B1 C31 C36 C35 -175.4(6) . . . . ?
C32 C31 B1 C11 20.7(8) . . . . ?
C36 C31 B1 C11 -164.7(5) . . . . ?
C32 C31 B1 C1 -99.3(7) . . . . ?
C36 C31 B1 C1 75.3(7) . . . . ?
C32 C31 B1 C21 145.0(6) . . . . ?
C36 C31 B1 C21 -40.4(8) . . . . ?
C12 C11 B1 C31 60.4(8) . . . . ?
C16 C11 B1 C31 -122.0(7) . . . . ?
C12 C11 B1 C1 178.6(6) . . . . ?
C16 C11 B1 C1 -3.8(9) . . . . ?
C12 C11 B1 C21 -67.5(7) . . . . ?
C16 C11 B1 C21 110.1(7) . . . . ?
C26 C21 B1 C31 142.0(6) . . . . ?
C22 C21 B1 C31 -43.5(8) . . . . ?
C26 C21 B1 C11 -88.9(7) . . . . ?
C22 C21 B1 C11 85.6(7) . . . . ?
C26 C21 B1 C1 26.7(8) . . . . ?
C22 C21 B1 C1 -158.8(5) . . . . ?
C46 C41 C42 C43 0.1(9) . . . . ?
B2 C41 C42 C43 -174.8(5) . . . . ?
C41 C42 C43 C44 1.0(10) . . . . ?
C42 C43 C44 C45 -2.2(11) . . . . ?
C43 C44 C45 C46 2.4(12) . . . . ?
C44 C45 C46 C41 -1.4(13) . . . . ?
C42 C41 C46 C45 0.1(11) . . . . ?
B2 C41 C46 C45 175.1(7) . . . . ?
C56 C51 C52 C53 1.9(9) . . . . ?
B2 C51 C52 C53 -172.0(6) . . . . ?
C51 C52 C53 C54 -2.4(11) . . . . ?
C52 C53 C54 C55 2.0(11) . . . . ?
C53 C54 C55 C56 -1.4(11) . . . . ?
C54 C55 C56 C51 1.1(10) . . . . ?
C52 C51 C56 C55 -1.3(9) . . . . ?
B2 C51 C56 C55 172.8(6) . . . . ?
C66 C61 C62 C63 -2.0(8) . . . . ?
B2 C61 C62 C63 172.5(6) . . . . ?
C61 C62 C63 C64 2.0(10) . . . . ?
C62 C63 C64 C65 -0.4(10) . . . . ?
C63 C64 C65 C66 -1.1(10) . . . . ?
C64 C65 C66 C61 1.0(10) . . . . ?
C62 C61 C66 C65 0.5(8) . . . . ?
B2 C61 C66 C65 -174.2(5) . . . . ?
C66 C61 B2 C2 -169.3(5) . . . . ?
C62 C61 B2 C2 16.5(8) . . . . ?
C66 C61 B2 C41 -53.0(7) . . . . ?
C62 C61 B2 C41 132.9(6) . . . . ?
C66 C61 B2 C51 74.1(7) . . . . ?
C62 C61 B2 C51 -100.1(6) . . . . ?
C42 C41 B2 C61 -28.6(8) . . . . ?
C46 C41 B2 C61 156.8(6) . . . . ?
C42 C41 B2 C2 91.3(6) . . . . ?
C46 C41 B2 C2 -83.3(7) . . . . ?
C42 C41 B2 C51 -152.6(5) . . . . ?
C46 C41 B2 C51 32.8(8) . . . . ?
C52 C51 B2 C61 94.3(7) . . . . ?
C56 C51 B2 C61 -79.2(7) . . . . ?
C52 C51 B2 C2 -24.2(8) . . . . ?
C56 C51 B2 C2 162.2(5) . . . . ?
C52 C51 B2 C41 -138.6(6) . . . . ?
C56 C51 B2 C41 47.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.077
#================================END

data_K
_database_code_depnum_ccdc_archive 'CCDC 831093'
#TrackingRef '- csRbk.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
potassium triphenylcyanoborate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 B2 K2 N2 O'
_chemical_formula_sum            'C38 H32 B2 K2 N2 O'
_chemical_formula_weight         632.48

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P-421c
_symmetry_space_group_name_Hall  P-42n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   17.1789(16)
_cell_length_b                   17.1789(16)
_cell_length_c                   11.4979(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3393.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8523
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7710
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_process_details   
'Sheldrick, G. M. (2008) SADABS. University of G\"ottingen, Germany.'

_exptl_special_details           
;
from methanol
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'XOS X-beam microfocus source'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21626
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3004
_reflns_number_gt                2706
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'GIS (Bruker)'
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009); XPREP (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'PLATON (Spek, 2003)'

_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^)+(0.0391P)^2^+0.4480P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_number_reflns         3004
_refine_ls_number_parameters     222
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_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
K1 K 0.35923(3) 1.03542(3) 0.34995(4) 0.05653(15) Uani 1 1 d . . .
O1 O 0.5000 1.0000 0.4859(2) 0.0851(8) Uani 1 2 d SD . .
H1A H 0.477(2) 0.9695(19) 0.534(3) 0.128 Uiso 1 1 d D . .
N1 N 0.42443(13) 0.92976(11) 0.2051(2) 0.0740(6) Uani 1 1 d . . .
C1 C 0.45561(11) 0.87077(11) 0.20473(17) 0.0445(4) Uani 1 1 d . . .
C11 C 0.47912(10) 0.75109(10) 0.07021(16) 0.0356(4) Uani 1 1 d . . .
C12 C 0.40956(12) 0.76683(13) 0.01081(18) 0.0486(5) Uani 1 1 d . . .
H12A H 0.3736(9) 0.8013(9) 0.0447(9) 0.058 Uiso 1 1 d R . .
C13 C 0.39177(16) 0.73386(17) -0.0950(2) 0.0695(7) Uani 1 1 d . . .
H13A H 0.3446(13) 0.7467(4) -0.1325(10) 0.083 Uiso 1 1 d R . .
C14 C 0.44210(18) 0.68256(16) -0.1460(2) 0.0771(8) Uani 1 1 d . . .
H14A H 0.4302(4) 0.6601(8) -0.216(2) 0.093 Uiso 1 1 d R . .
C15 C 0.51084(18) 0.66529(15) -0.0908(2) 0.0708(7) Uani 1 1 d . . .
H15A H 0.5451(11) 0.6309(11) -0.1245(10) 0.085 Uiso 1 1 d R . .
C16 C 0.52912(13) 0.69919(12) 0.01507(19) 0.0509(5) Uani 1 1 d . . .
H16A H 0.5789(12) 0.6862(3) 0.0523(9) 0.061 Uiso 1 1 d R . .
C21 C 0.59202(10) 0.80276(11) 0.21641(16) 0.0383(4) Uani 1 1 d . . .
C22 C 0.63321(11) 0.77234(11) 0.3090(2) 0.0487(5) Uani 1 1 d . . .
H22A H 0.6057(7) 0.7415(8) 0.3665(15) 0.058 Uiso 1 1 d R . .
C23 C 0.71331(12) 0.78440(13) 0.3230(2) 0.0642(7) Uani 1 1 d . . .
H23A H 0.7402(7) 0.7626(6) 0.3892(18) 0.077 Uiso 1 1 d R . .
C24 C 0.75330(13) 0.82729(15) 0.2421(3) 0.0677(7) Uani 1 1 d . . .
H24A H 0.8094(15) 0.8347(2) 0.2501(3) 0.081 Uiso 1 1 d R . .
C25 C 0.71428(13) 0.85978(16) 0.1499(2) 0.0720(7) Uani 1 1 d . . .
H25A H 0.7406(8) 0.8890(10) 0.0963(17) 0.086 Uiso 1 1 d R . .
C26 C 0.63454(12) 0.84812(14) 0.13829(19) 0.0589(6) Uani 1 1 d . . .
H26A H 0.6070(7) 0.8729(6) 0.0723(17) 0.071 Uiso 1 1 d R . .
C31 C 0.46402(9) 0.73340(10) 0.30309(16) 0.0372(4) Uani 1 1 d . . .
C32 C 0.46488(10) 0.65201(11) 0.29549(19) 0.0457(4) Uani 1 1 d . . .
H32A H 0.4830(4) 0.6281(6) 0.2263(16) 0.055 Uiso 1 1 d R . .
C33 C 0.43967(12) 0.60538(14) 0.3875(2) 0.0598(6) Uani 1 1 d . . .
H33A H 0.44021(12) 0.5491(14) 0.3794(3) 0.072 Uiso 1 1 d R . .
C34 C 0.41416(12) 0.63820(16) 0.4893(2) 0.0657(7) Uani 1 1 d . . .
H34A H 0.3964(5) 0.6044(9) 0.5552(18) 0.079 Uiso 1 1 d R . .
C35 C 0.41324(14) 0.71789(17) 0.5001(2) 0.0701(7) Uani 1 1 d . . .
H35A H 0.3967(5) 0.7401(8) 0.567(2) 0.084 Uiso 1 1 d R . .
C36 C 0.43769(13) 0.76383(14) 0.40845(19) 0.0545(5) Uani 1 1 d . . .
H36A H 0.43650(13) 0.8192(14) 0.4177(3) 0.065 Uiso 1 1 d R . .
B1 B 0.49831(12) 0.78709(11) 0.19802(18) 0.0355(4) Uani 1 1 d . . .

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
K1 0.0668(3) 0.0521(3) 0.0507(3) 0.0020(2) 0.0079(2) 0.0050(2)
O1 0.0786(18) 0.120(2) 0.0565(16) 0.000 0.000 -0.0074(15)
N1 0.0919(14) 0.0451(10) 0.0848(15) -0.0029(10) 0.0210(12) 0.0149(10)
C1 0.0462(10) 0.0429(11) 0.0445(10) 0.0002(9) 0.0079(9) -0.0015(9)
C11 0.0328(9) 0.0359(9) 0.0382(10) 0.0047(8) 0.0001(7) -0.0060(7)
C12 0.0392(10) 0.0575(12) 0.0491(12) 0.0053(10) -0.0021(9) -0.0066(9)
C13 0.0647(15) 0.0897(19) 0.0540(14) 0.0075(14) -0.0215(12) -0.0262(14)
C14 0.103(2) 0.0859(18) 0.0426(12) -0.0116(14) -0.0087(15) -0.0369(17)
C15 0.0940(19) 0.0568(13) 0.0616(15) -0.0166(12) 0.0195(15) -0.0073(13)
C16 0.0525(12) 0.0473(11) 0.0530(12) -0.0074(10) 0.0023(10) 0.0016(9)
C21 0.0355(9) 0.0432(10) 0.0362(10) -0.0072(8) 0.0045(8) -0.0064(8)
C22 0.0395(10) 0.0444(10) 0.0622(13) 0.0041(9) -0.0070(9) -0.0019(8)
C23 0.0403(11) 0.0575(13) 0.0947(19) -0.0053(13) -0.0161(13) 0.0056(10)
C24 0.0320(10) 0.0778(16) 0.0933(19) -0.0304(15) 0.0057(12) -0.0095(11)
C25 0.0557(13) 0.1048(19) 0.0556(13) -0.0213(15) 0.0220(13) -0.0392(14)
C26 0.0542(12) 0.0854(15) 0.0372(11) -0.0023(11) 0.0026(10) -0.0270(11)
C31 0.0264(8) 0.0449(10) 0.0403(10) 0.0065(8) -0.0028(8) -0.0034(7)
C32 0.0354(9) 0.0473(10) 0.0545(11) 0.0083(10) -0.0040(9) -0.0028(9)
C33 0.0405(11) 0.0535(12) 0.0854(18) 0.0283(12) -0.0095(11) -0.0031(9)
C34 0.0429(11) 0.0870(18) 0.0672(15) 0.0420(15) 0.0074(11) 0.0029(12)
C35 0.0655(15) 0.095(2) 0.0501(14) 0.0197(13) 0.0170(12) 0.0105(14)
C36 0.0549(12) 0.0588(13) 0.0498(12) 0.0082(10) 0.0116(10) 0.0010(10)
B1 0.0313(9) 0.0367(10) 0.0384(11) 0.0013(9) 0.0003(9) -0.0017(8)

_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
O1 H1A 0.852(18) . ?
N1 C1 1.146(3) . ?
C1 B1 1.616(3) . ?
C11 C16 1.391(3) . ?
C11 C12 1.403(3) . ?
C11 B1 1.628(3) . ?
C12 C13 1.376(3) . ?
C12 H12A 0.9407 . ?
C13 C14 1.367(4) . ?
C13 H13A 0.9442 . ?
C14 C15 1.373(4) . ?
C14 H14A 0.9122 . ?
C15 C16 1.386(3) . ?
C15 H15A 0.9183 . ?
C16 H16A 0.9814 . ?
C21 C22 1.381(3) . ?
C21 C26 1.396(3) . ?
C21 B1 1.646(3) . ?
C22 C23 1.401(3) . ?
C22 H22A 0.9698 . ?
C23 C24 1.371(4) . ?
C23 H23A 0.9659 . ?
C24 C25 1.373(4) . ?
C24 H24A 0.9761 . ?
C25 C26 1.391(3) . ?
C25 H25A 0.9152 . ?
C26 H26A 0.9904 . ?
C31 C36 1.395(3) . ?
C31 C32 1.401(3) . ?
C31 B1 1.630(3) . ?
C32 C33 1.396(3) . ?
C32 H32A 0.9482 . ?
C33 C34 1.371(3) . ?
C33 H33A 0.9714 . ?
C34 C35 1.375(4) . ?
C34 H34A 1.0020 . ?
C35 C36 1.382(3) . ?
C35 H35A 0.9031 . ?
C36 H36A 0.9566 . ?

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
N1 C1 B1 177.3(2) . . ?
C16 C11 C12 115.32(19) . . ?
C16 C11 B1 122.00(16) . . ?
C12 C11 B1 122.60(17) . . ?
C13 C12 C11 122.7(2) . . ?
C13 C12 H12A 118.6 . . ?
C11 C12 H12A 118.6 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C15 C16 C11 122.0(2) . . ?
C15 C16 H16A 119.0 . . ?
C11 C16 H16A 119.0 . . ?
C22 C21 C26 116.06(18) . . ?
C22 C21 B1 122.57(16) . . ?
C26 C21 B1 121.37(18) . . ?
C21 C22 C23 122.4(2) . . ?
C21 C22 H22A 118.8 . . ?
C23 C22 H22A 118.8 . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 C21 122.3(2) . . ?
C25 C26 H26A 118.9 . . ?
C21 C26 H26A 118.9 . . ?
C36 C31 C32 115.57(18) . . ?
C36 C31 B1 123.28(17) . . ?
C32 C31 B1 120.98(17) . . ?
C33 C32 C31 121.5(2) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 119.4(2) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C35 C36 C31 123.2(2) . . ?
C35 C36 H36A 118.4 . . ?
C31 C36 H36A 118.4 . . ?
C1 B1 C11 106.81(15) . . ?
C1 B1 C31 107.70(15) . . ?
C11 B1 C31 112.38(14) . . ?
C1 B1 C21 107.01(15) . . ?
C11 B1 C21 112.09(15) . . ?
C31 B1 C21 110.53(15) . . ?

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
C16 C11 C12 C13 -0.4(3) . . . . ?
B1 C11 C12 C13 -177.16(19) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C11 0.5(4) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
B1 C11 C16 C15 176.44(19) . . . . ?
C26 C21 C22 C23 -1.5(3) . . . . ?
B1 C21 C22 C23 178.56(19) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 1.7(4) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C24 C25 C26 C21 -1.3(4) . . . . ?
C22 C21 C26 C25 2.4(3) . . . . ?
B1 C21 C26 C25 -177.7(2) . . . . ?
C36 C31 C32 C33 1.0(3) . . . . ?
B1 C31 C32 C33 176.40(17) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 C35 -0.5(3) . . . . ?
B1 C31 C36 C35 -175.8(2) . . . . ?
C16 C11 B1 C1 152.36(17) . . . . ?
C12 C11 B1 C1 -31.1(2) . . . . ?
C16 C11 B1 C31 -89.7(2) . . . . ?
C12 C11 B1 C31 86.8(2) . . . . ?
C16 C11 B1 C21 35.5(2) . . . . ?
C12 C11 B1 C21 -147.95(17) . . . . ?
C36 C31 B1 C1 -30.1(2) . . . . ?
C32 C31 B1 C1 154.82(16) . . . . ?
C36 C31 B1 C11 -147.46(18) . . . . ?
C32 C31 B1 C11 37.5(2) . . . . ?
C36 C31 B1 C21 86.5(2) . . . . ?
C32 C31 B1 C21 -88.6(2) . . . . ?
C22 C21 B1 C1 117.71(19) . . . . ?
C26 C21 B1 C1 -62.2(2) . . . . ?
C22 C21 B1 C11 -125.51(18) . . . . ?
C26 C21 B1 C11 54.6(2) . . . . ?
C22 C21 B1 C31 0.7(2) . . . . ?
C26 C21 B1 C31 -179.21(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.112
_refine_diff_density_rms         0.026