# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2019

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

data_ib_cation_cosan_2on
_database_code_depnum_ccdc_archive 'CCDC 1882757'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2018-12-03 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C4 H22 B18 Co, C3 H10 N'
_chemical_formula_sum            'C7 H32 B18 Co N'
_chemical_formula_iupac          ?
_chemical_formula_weight         383.84

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.130(11)
_cell_length_b                   10.446(10)
_cell_length_c                   11.101(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.63(4)
_cell_angle_gamma                90
_cell_volume                     1014.4(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    94
_cell_measurement_theta_min      3.2168
_cell_measurement_theta_max      23.8104
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396

_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Ceramic x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'


_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            24871
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_theta_min         3.83
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_full        24.14
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;
;

_reflns_number_total             856
_reflns_number_gt                828
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1741
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_refine_ls_number_reflns         856
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0756P)²+5.6143P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.776
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Co Co 0.3494 0.9721 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co2 0.5 0.5 0 0.0440(5) Uani d T P S 1 . .
C C1 0.5111(6) 0.3690(6) 0.1416(4) 0.0613(15) Uani d . . . 1 . .
H H1 0.557636 0.276023 0.118392 0.074 Uiso calc U . R 1 . .
B B6 0.3331(6) 0.4183(5) 0.0655(4) 0.0483(14) Uani d . . . 1 . .
H H6 0.254817 0.360542 -0.011381 0.058 Uiso calc U . R 1 . .
B B3 0.6294(10) 0.5 0.1877(6) 0.0489(19) Uani d T P S 1 . .
H H3 0.754699 0.500001 0.196595 0.059 Uiso calc U P R 1 . .
B B5 0.3712(7) 0.3641(7) 0.2201(5) 0.0628(18) Uani d . . . 1 . .
H H5 0.322961 0.272911 0.245862 0.075 Uiso calc U . R 1 . .
B B4 0.5571(7) 0.4156(6) 0.2980(5) 0.0532(15) Uani d . . . 1 . .
H H4 0.634003 0.358598 0.376332 0.064 Uiso calc U . R 1 . .
H H3S -0.056(6) 0.416(5) 0.629(5) 0.064 Uiso d U . . 1 . .
H H4S -0.069(6) 0.331(6) 0.498(6) 0.064 Uiso d U . . 1 . .
N N15 0.0566(12) 0.5 0.5393(10) 0.042(2) Uani d T P S 0.5 . .
C C14 -0.0423(13) 0.3835(10) 0.5370(9) 0.049(2) Uani d . P . 0.5 . .
C C13 0.053(2) 0.5 0.3827(17) 0.061(4) Uani d T P S 0.5 . .
H H13 0.151333 0.5 0.440837 0.073 Uiso d U P R 0.5 . .
B B10 0.2568(11) 0.5 0.1716(7) 0.065(3) Uani d T P S 1 . .
H H10 0.131921 0.5 0.164517 0.078 Uiso calc U P R 1 . .
B B9 0.3994(10) 0.5 0.3174(7) 0.064(3) Uani d T P S 1 . .
H H9 0.370884 0.500001 0.409062 0.077 Uiso calc U P R 1 . .
H H1S 0.13(2) 0.5 0.591(18) 0.077 Uiso d U P S 0.5 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co2 B6 5_665 2.053(6) ?
Co2 B6 6_565 2.053(6) ?
Co2 B6 2_655 2.053(6) ?
Co2 B6 . 2.053(6) ?
Co2 C1 6_565 2.065(5) ?
Co2 C1 2_655 2.065(5) ?
Co2 C1 5_665 2.065(5) ?
Co2 C1 . 2.065(5) ?
Co2 B3 5_665 2.081(7) ?
Co2 B3 . 2.081(7) ?
C1 B6 . 1.683(8) ?
C1 B3 . 1.727(8) ?
C1 B4 . 1.735(7) ?
C1 B5 . 1.741(9) ?
C1 H1 . 1.12 ?
B6 B6 6_565 1.707(12) ?
B6 B5 . 1.745(7) ?
B6 B10 . 1.752(10) ?
B6 H6 . 1.12 ?
B3 B4 6_565 1.781(9) ?
B3 B4 . 1.781(9) ?
B3 H3 . 1.12 ?
B5 B10 . 1.753(9) ?
B5 B4 . 1.755(8) ?
B5 B9 . 1.758(9) ?
B5 H5 . 1.12 ?
B4 B9 . 1.754(10) ?
B4 B4 6_565 1.762(14) ?
B4 H4 . 1.12 ?
N15 N15 5_566 1.15(2) ?
N15 C14 2_556 1.466(12) ?
N15 C14 5_566 1.466(12) ?
N15 C13 5_566 1.498(18) ?
N15 C14 6_565 1.511(12) ?
N15 C14 . 1.511(12) ?
N15 C13 . 1.729(19) ?
N15 H1S . 0.75(18) ?
C14 C14 2_556 1.28(2) ?
C14 C13 5_566 1.527(14) ?
C14 H3S . 1.11(6) ?
C14 H4S . 0.70(6) ?
C13 H13 . 0.9461 ?
B10 B9 . 1.763(11) ?
B10 H10 . 1.12 ?
B9 H9 . 1.12 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B6 Co2 B6 5_665 6_565 130.9(3) ?
B6 Co2 B6 5_665 2_655 49.1(3) ?
B6 Co2 B6 6_565 2_655 180.0 ?
B6 Co2 B6 5_665 . 180.0(2) ?
B6 Co2 B6 6_565 . 49.1(3) ?
B6 Co2 B6 2_655 . 130.9(3) ?
B6 Co2 C1 5_665 6_565 96.6(2) ?
B6 Co2 C1 6_565 6_565 48.2(2) ?
B6 Co2 C1 2_655 6_565 131.8(2) ?
B6 Co2 C1 . 6_565 83.4(2) ?
B6 Co2 C1 5_665 2_655 83.4(2) ?
B6 Co2 C1 6_565 2_655 131.8(2) ?
B6 Co2 C1 2_655 2_655 48.2(2) ?
B6 Co2 C1 . 2_655 96.6(2) ?
C1 Co2 C1 6_565 2_655 180.0 ?
B6 Co2 C1 5_665 5_665 48.2(2) ?
B6 Co2 C1 6_565 5_665 96.6(2) ?
B6 Co2 C1 2_655 5_665 83.4(2) ?
B6 Co2 C1 . 5_665 131.8(2) ?
C1 Co2 C1 6_565 5_665 97.0(3) ?
C1 Co2 C1 2_655 5_665 83.0(3) ?
B6 Co2 C1 5_665 . 131.8(2) ?
B6 Co2 C1 6_565 . 83.4(2) ?
B6 Co2 C1 2_655 . 96.6(2) ?
B6 Co2 C1 . . 48.2(2) ?
C1 Co2 C1 6_565 . 83.0(3) ?
C1 Co2 C1 2_655 . 97.0(3) ?
C1 Co2 C1 5_665 . 180.0 ?
B6 Co2 B3 5_665 5_665 84.9(3) ?
B6 Co2 B3 6_565 5_665 95.1(3) ?
B6 Co2 B3 2_655 5_665 84.9(3) ?
B6 Co2 B3 . 5_665 95.1(3) ?
C1 Co2 B3 6_565 5_665 130.75(19) ?
C1 Co2 B3 2_655 5_665 49.25(19) ?
C1 Co2 B3 5_665 5_665 49.25(19) ?
C1 Co2 B3 . 5_665 130.75(19) ?
B6 Co2 B3 5_665 . 95.1(3) ?
B6 Co2 B3 6_565 . 84.9(3) ?
B6 Co2 B3 2_655 . 95.1(3) ?
B6 Co2 B3 . . 84.9(3) ?
C1 Co2 B3 6_565 . 49.25(19) ?
C1 Co2 B3 2_655 . 130.75(19) ?
C1 Co2 B3 5_665 . 130.75(19) ?
C1 Co2 B3 . . 49.25(19) ?
B3 Co2 B3 5_665 . 180.0 ?
B6 C1 B3 . . 109.8(4) ?
B6 C1 B4 . . 109.8(4) ?
B3 C1 B4 . . 61.9(4) ?
B6 C1 B5 . . 61.2(3) ?
B3 C1 B5 . . 111.2(5) ?
B4 C1 B5 . . 60.7(3) ?
B6 C1 Co2 . . 65.5(3) ?
B3 C1 Co2 . . 65.9(3) ?
B4 C1 Co2 . . 121.4(4) ?
B5 C1 Co2 . . 121.2(4) ?
B6 C1 H1 . . 121.7 ?
B3 C1 H1 . . 120.6 ?
B4 C1 H1 . . 118.3 ?
B5 C1 H1 . . 118.1 ?
Co2 C1 H1 . . 109.8 ?
C1 B6 B6 . 6_565 107.8(3) ?
C1 B6 B5 . . 61.0(3) ?
B6 B6 B5 6_565 . 108.9(3) ?
C1 B6 B10 . . 108.9(4) ?
B6 B6 B10 6_565 . 60.8(2) ?
B5 B6 B10 . . 60.2(4) ?
C1 B6 Co2 . . 66.2(3) ?
B6 B6 Co2 6_565 . 65.43(17) ?
B5 B6 Co2 . . 121.6(3) ?
B10 B6 Co2 . . 120.9(4) ?
C1 B6 H6 . . 122.1 ?
B6 B6 H6 6_565 . 122.6 ?
B5 B6 H6 . . 118.6 ?
B10 B6 H6 . . 119.0 ?
Co2 B6 H6 . . 109.3 ?
C1 B3 C1 . 6_565 104.7(6) ?
C1 B3 B4 . 6_565 105.8(5) ?
C1 B3 B4 6_565 6_565 59.2(3) ?
C1 B3 B4 . . 59.2(3) ?
C1 B3 B4 6_565 . 105.8(5) ?
B4 B3 B4 6_565 . 59.3(5) ?
C1 B3 Co2 . . 64.9(3) ?
C1 B3 Co2 6_565 . 64.9(3) ?
B4 B3 Co2 6_565 . 118.2(4) ?
B4 B3 Co2 . . 118.2(4) ?
C1 B3 H3 . . 124.2 ?
C1 B3 H3 6_565 . 124.2 ?
B4 B3 H3 6_565 . 120.6 ?
B4 B3 H3 . . 120.6 ?
Co2 B3 H3 . . 111.1 ?
C1 B5 B6 . . 57.7(3) ?
C1 B5 B10 . . 106.3(5) ?
B6 B5 B10 . . 60.1(4) ?
C1 B5 B4 . . 59.5(3) ?
B6 B5 B4 . . 106.1(4) ?
B10 B5 B4 . . 108.1(5) ?
C1 B5 B9 . . 106.5(5) ?
B6 B5 B9 . . 107.2(5) ?
B10 B5 B9 . . 60.3(4) ?
B4 B5 B9 . . 59.9(4) ?
C1 B5 H5 . . 123.5 ?
B6 B5 H5 . . 123.0 ?
B10 B5 H5 . . 121.6 ?
B4 B5 H5 . . 122.0 ?
B9 B5 H5 . . 122.0 ?
C1 B4 B9 . . 106.9(4) ?
C1 B4 B5 . . 59.8(3) ?
B9 B4 B5 . . 60.1(4) ?
C1 B4 B4 . 6_565 106.3(3) ?
B9 B4 B4 . 6_565 59.8(3) ?
B5 B4 B4 . 6_565 107.9(3) ?
C1 B4 B3 . . 58.8(3) ?
B9 B4 B3 . . 108.3(5) ?
B5 B4 B3 . . 108.0(4) ?
B4 B4 B3 6_565 . 60.3(2) ?
C1 B4 H4 . . 123.1 ?
B9 B4 H4 . . 121.7 ?
B5 B4 H4 . . 121.5 ?
B4 B4 H4 6_565 . 122.1 ?
B3 B4 H4 . . 121.6 ?
N15 N15 C14 5_566 2_556 69.5(7) ?
N15 N15 C14 5_566 5_566 69.5(7) ?
C14 N15 C14 2_556 5_566 112.1(10) ?
N15 N15 C13 5_566 5_566 80.5(13) ?
C14 N15 C13 2_556 5_566 111.7(7) ?
C14 N15 C13 5_566 5_566 111.7(7) ?
N15 N15 C14 5_566 6_565 65.3(7) ?
C14 N15 C14 2_556 6_565 134.8(8) ?
C14 N15 C14 5_566 6_565 50.8(8) ?
C13 N15 C14 5_566 6_565 61.0(6) ?
N15 N15 C14 5_566 . 65.3(7) ?
C14 N15 C14 2_556 . 50.8(9) ?
C14 N15 C14 5_566 . 134.8(8) ?
C13 N15 C14 5_566 . 61.0(6) ?
C14 N15 C14 6_565 . 107.2(11) ?
N15 N15 C13 5_566 . 58.7(11) ?
C14 N15 C13 2_556 . 56.4(5) ?
C14 N15 C13 5_566 . 56.4(5) ?
C13 N15 C13 5_566 . 139.2(8) ?
C14 N15 C13 6_565 . 98.2(7) ?
C14 N15 C13 . . 98.2(7) ?
N15 N15 H1S 5_566 . 179.(10) ?
C14 N15 H1S 2_556 . 111.(7) ?
C14 N15 H1S 5_566 . 111.(7) ?
C13 N15 H1S 5_566 . 99.(10) ?
C14 N15 H1S 6_565 . 114.(7) ?
C14 N15 H1S . . 114.(7) ?
C13 N15 H1S . . 122.(10) ?
C14 C14 N15 2_556 5_566 66.4(6) ?
C14 C14 N15 2_556 . 62.8(7) ?
N15 C14 N15 5_566 . 45.2(8) ?
C14 C14 C13 2_556 5_566 121.7(8) ?
N15 C14 C13 5_566 5_566 70.5(7) ?
N15 C14 C13 . 5_566 59.1(7) ?
C14 C14 H3S 2_556 . 146.(3) ?
N15 C14 H3S 5_566 . 105.(3) ?
N15 C14 H3S . . 88.(3) ?
C13 C14 H3S 5_566 . 35.(3) ?
C14 C14 H4S 2_556 . 76.(5) ?
N15 C14 H4S 5_566 . 110.(5) ?
N15 C14 H4S . . 138.(6) ?
C13 C14 H4S 5_566 . 157.(5) ?
H3S C14 H4S . . 134.(7) ?
N15 C13 C14 5_566 5_566 59.9(7) ?
N15 C13 C14 5_566 2_556 59.9(7) ?
C14 C13 C14 5_566 2_556 105.6(12) ?
N15 C13 N15 5_566 . 40.8(8) ?
C14 C13 N15 5_566 . 53.1(6) ?
C14 C13 N15 2_556 . 53.1(6) ?
N15 C13 H13 5_566 . 105.5 ?
C14 C13 H13 5_566 . 78.9 ?
C14 C13 H13 2_556 . 78.9 ?
N15 C13 H13 . . 64.6 ?
N15 C13 H3S 5_566 5_566 98.(4) ?
C14 C13 H3S 5_566 5_566 46.(4) ?
C14 C13 H3S 2_556 5_566 152.(5) ?
N15 C13 H3S . 5_566 99.(4) ?
H13 C13 H3S . 5_566 91.9 ?
N15 C13 H3S 5_566 2_556 98.(4) ?
C14 C13 H3S 5_566 2_556 152.(5) ?
C14 C13 H3S 2_556 2_556 46.(4) ?
N15 C13 H3S . 2_556 99.(4) ?
H13 C13 H3S . 2_556 91.9 ?
H3S C13 H3S 5_566 2_556 162.(8) ?
B6 B10 B6 . 6_565 58.3(5) ?
B6 B10 B5 . . 59.7(3) ?
B6 B10 B5 6_565 . 106.5(6) ?
B6 B10 B5 . 6_565 106.5(6) ?
B6 B10 B5 6_565 6_565 59.7(3) ?
B5 B10 B5 . 6_565 108.1(6) ?
B6 B10 B9 . . 106.6(6) ?
B6 B10 B9 6_565 . 106.6(6) ?
B5 B10 B9 . . 60.0(3) ?
B5 B10 B9 6_565 . 60.0(3) ?
B6 B10 H10 . . 123.0 ?
B6 B10 H10 6_565 . 123.0 ?
B5 B10 H10 . . 121.8 ?
B5 B10 H10 6_565 . 121.8 ?
B9 B10 H10 . . 122.3 ?
B4 B9 B4 6_565 . 60.3(5) ?
B4 B9 B5 6_565 . 108.1(6) ?
B4 B9 B5 . . 60.0(3) ?
B4 B9 B5 6_565 6_565 60.0(3) ?
B4 B9 B5 . 6_565 108.1(6) ?
B5 B9 B5 . 6_565 107.8(6) ?
B4 B9 B10 6_565 . 107.7(5) ?
B4 B9 B10 . . 107.7(5) ?
B5 B9 B10 . . 59.7(3) ?
B5 B9 B10 6_565 . 59.7(3) ?
B4 B9 H9 6_565 . 121.6 ?
B4 B9 H9 . . 121.6 ?
B5 B9 H9 . . 121.8 ?
B5 B9 H9 6_565 . 121.8 ?
B10 B9 H9 . . 122.1 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
B3 C1 B6 B6 . . . 6_565 -1.7(4) ?
B4 C1 B6 B6 . . . 6_565 64.6(4) ?
B5 C1 B6 B6 . . . 6_565 102.2(3) ?
Co2 C1 B6 B6 . . . 6_565 -51.79(15) ?
B3 C1 B6 B5 . . . . -103.9(5) ?
B4 C1 B6 B5 . . . . -37.6(4) ?
Co2 C1 B6 B5 . . . . -154.0(4) ?
B3 C1 B6 B10 . . . . -66.2(5) ?
B4 C1 B6 B10 . . . . 0.1(6) ?
B5 C1 B6 B10 . . . . 37.8(4) ?
Co2 C1 B6 B10 . . . . -116.3(4) ?
B3 C1 B6 Co2 . . . . 50.1(4) ?
B4 C1 B6 Co2 . . . . 116.4(4) ?
B5 C1 B6 Co2 . . . . 154.0(4) ?
B6 C1 B3 C1 . . . 6_565 2.7(7) ?
B4 C1 B3 C1 . . . 6_565 -99.8(5) ?
B5 C1 B3 C1 . . . 6_565 -63.2(5) ?
Co2 C1 B3 C1 . . . 6_565 52.6(4) ?
B6 C1 B3 B4 . . . 6_565 64.3(5) ?
B4 C1 B3 B4 . . . 6_565 -38.2(4) ?
B5 C1 B3 B4 . . . 6_565 -1.6(5) ?
Co2 C1 B3 B4 . . . 6_565 114.2(4) ?
B6 C1 B3 B4 . . . . 102.5(5) ?
B5 C1 B3 B4 . . . . 36.6(4) ?
Co2 C1 B3 B4 . . . . 152.4(4) ?
B6 C1 B3 Co2 . . . . -49.9(3) ?
B4 C1 B3 Co2 . . . . -152.4(4) ?
B5 C1 B3 Co2 . . . . -115.8(4) ?
B3 C1 B5 B6 . . . . 101.6(5) ?
B4 C1 B5 B6 . . . . 138.8(5) ?
Co2 C1 B5 B6 . . . . 27.8(4) ?
B6 C1 B5 B10 . . . . -37.1(4) ?
B3 C1 B5 B10 . . . . 64.6(5) ?
B4 C1 B5 B10 . . . . 101.7(5) ?
Co2 C1 B5 B10 . . . . -9.3(6) ?
B6 C1 B5 B4 . . . . -138.8(5) ?
B3 C1 B5 B4 . . . . -37.2(4) ?
Co2 C1 B5 B4 . . . . -111.0(5) ?
B6 C1 B5 B9 . . . . -100.2(5) ?
B3 C1 B5 B9 . . . . 1.4(5) ?
B4 C1 B5 B9 . . . . 38.6(4) ?
Co2 C1 B5 B9 . . . . -72.4(5) ?
B6 B6 B5 C1 6_565 . . . -100.3(3) ?
B10 B6 B5 C1 . . . . -138.1(5) ?
Co2 B6 B5 C1 . . . . -28.1(4) ?
C1 B6 B5 B10 . . . . 138.1(5) ?
B6 B6 B5 B10 6_565 . . . 37.8(4) ?
Co2 B6 B5 B10 . . . . 110.0(5) ?
C1 B6 B5 B4 . . . . 36.2(4) ?
B6 B6 B5 B4 6_565 . . . -64.1(5) ?
B10 B6 B5 B4 . . . . -101.9(6) ?
Co2 B6 B5 B4 . . . . 8.1(7) ?
C1 B6 B5 B9 . . . . 99.0(5) ?
B6 B6 B5 B9 6_565 . . . -1.3(5) ?
B10 B6 B5 B9 . . . . -39.1(5) ?
Co2 B6 B5 B9 . . . . 70.9(6) ?
B6 C1 B4 B9 . . . . -0.9(6) ?
B3 C1 B4 B9 . . . . 101.5(5) ?
B5 C1 B4 B9 . . . . -38.8(4) ?
Co2 C1 B4 B9 . . . . 71.9(5) ?
B6 C1 B4 B5 . . . . 37.9(4) ?
B3 C1 B4 B5 . . . . 140.3(5) ?
Co2 C1 B4 B5 . . . . 110.7(5) ?
B6 C1 B4 B4 . . . 6_565 -63.6(4) ?
B3 C1 B4 B4 . . . 6_565 38.8(3) ?
B5 C1 B4 B4 . . . 6_565 -101.5(3) ?
Co2 C1 B4 B4 . . . 6_565 9.1(4) ?
B6 C1 B4 B3 . . . . -102.5(5) ?
B5 C1 B4 B3 . . . . -140.3(5) ?
Co2 C1 B4 B3 . . . . -29.7(4) ?
B6 B5 B4 C1 . . . . -35.4(4) ?
B10 B5 B4 C1 . . . . -98.6(5) ?
B9 B5 B4 C1 . . . . -136.3(5) ?
C1 B5 B4 B9 . . . . 136.3(5) ?
B6 B5 B4 B9 . . . . 100.8(5) ?
B10 B5 B4 B9 . . . . 37.6(5) ?
C1 B5 B4 B4 . . . 6_565 98.8(3) ?
B6 B5 B4 B4 . . . 6_565 63.4(4) ?
B10 B5 B4 B4 . . . 6_565 0.2(5) ?
B9 B5 B4 B4 . . . 6_565 -37.4(3) ?
C1 B5 B4 B3 . . . . 35.1(4) ?
B6 B5 B4 B3 . . . . -0.4(6) ?
B10 B5 B4 B3 . . . . -63.6(6) ?
B9 B5 B4 B3 . . . . -101.2(5) ?
C1 B3 B4 C1 6_565 . . . 98.0(5) ?
B4 B3 B4 C1 6_565 . . . 136.2(4) ?
Co2 B3 B4 C1 . . . . 28.4(3) ?
C1 B3 B4 B9 . . . . -99.1(4) ?
C1 B3 B4 B9 6_565 . . . -1.1(5) ?
B4 B3 B4 B9 6_565 . . . 37.1(5) ?
Co2 B3 B4 B9 . . . . -70.7(5) ?
C1 B3 B4 B5 . . . . -35.5(4) ?
C1 B3 B4 B5 6_565 . . . 62.5(5) ?
B4 B3 B4 B5 6_565 . . . 100.7(4) ?
Co2 B3 B4 B5 . . . . -7.1(6) ?
C1 B3 B4 B4 . . . 6_565 -136.2(4) ?
C1 B3 B4 B4 6_565 . . 6_565 -38.2(2) ?
Co2 B3 B4 B4 . . . 6_565 -107.8(4) ?
N15 N15 C14 C14 5_566 . . 2_556 82.9(12) ?
C14 N15 C14 C14 5_566 . . 2_556 82.9(12) ?
C13 N15 C14 C14 5_566 . . 2_556 175.5(13) ?
C14 N15 C14 C14 6_565 . . 2_556 134.3(9) ?
C13 N15 C14 C14 . . . 2_556 33.0(10) ?
C14 N15 C14 N15 2_556 . . 5_566 -82.9(12) ?
C14 N15 C14 N15 5_566 . . 5_566 -0.003(3) ?
C13 N15 C14 N15 5_566 . . 5_566 92.7(12) ?
C14 N15 C14 N15 6_565 . . 5_566 51.4(9) ?
C13 N15 C14 N15 . . . 5_566 -49.9(10) ?
N15 N15 C14 C13 5_566 . . 5_566 -92.7(12) ?
C14 N15 C14 C13 2_556 . . 5_566 -175.5(13) ?
C14 N15 C14 C13 5_566 . . 5_566 -92.7(12) ?
C14 N15 C14 C13 6_565 . . 5_566 -41.3(11) ?
C13 N15 C14 C13 . . . 5_566 -142.6(7) ?
C14 N15 C13 N15 2_556 . . 5_566 84.9(7) ?
C14 N15 C13 N15 5_566 . . 5_566 -84.9(7) ?
C13 N15 C13 N15 5_566 . . 5_566 0.0000(10) ?
C14 N15 C13 N15 6_565 . . 5_566 -54.4(6) ?
C14 N15 C13 N15 . . . 5_566 54.4(6) ?
N15 N15 C13 C14 5_566 . . 5_566 84.9(7) ?
C14 N15 C13 C14 2_556 . . 5_566 169.8(14) ?
C13 N15 C13 C14 5_566 . . 5_566 84.9(7) ?
C14 N15 C13 C14 6_565 . . 5_566 30.5(10) ?
C14 N15 C13 C14 . . . 5_566 139.3(8) ?
N15 N15 C13 C14 5_566 . . 2_556 -84.9(7) ?
C14 N15 C13 C14 5_566 . . 2_556 -169.8(14) ?
C13 N15 C13 C14 5_566 . . 2_556 -84.9(7) ?
C14 N15 C13 C14 6_565 . . 2_556 -139.3(8) ?
C14 N15 C13 C14 . . . 2_556 -30.5(10) ?
C1 B6 B10 B6 . . . 6_565 100.3(4) ?
B5 B6 B10 B6 . . . 6_565 138.4(4) ?
Co2 B6 B10 B6 . . . 6_565 27.2(5) ?
C1 B6 B10 B5 . . . . -38.1(4) ?
B6 B6 B10 B5 6_565 . . . -138.4(4) ?
Co2 B6 B10 B5 . . . . -111.2(4) ?
C1 B6 B10 B5 . . . 6_565 63.6(5) ?
B6 B6 B10 B5 6_565 . . 6_565 -36.7(3) ?
B5 B6 B10 B5 . . . 6_565 101.7(6) ?
Co2 B6 B10 B5 . . . 6_565 -9.5(6) ?
C1 B6 B10 B9 . . . . 0.7(5) ?
B6 B6 B10 B9 6_565 . . . -99.6(4) ?
B5 B6 B10 B9 . . . . 38.8(4) ?
Co2 B6 B10 B9 . . . . -72.3(4) ?
C1 B5 B10 B6 . . . . 36.0(4) ?
B4 B5 B10 B6 . . . . 98.6(4) ?
B9 B5 B10 B6 . . . . 136.0(5) ?
C1 B5 B10 B6 . . . 6_565 -0.1(6) ?
B6 B5 B10 B6 . . . 6_565 -36.1(4) ?
B4 B5 B10 B6 . . . 6_565 62.5(5) ?
B9 B5 B10 B6 . . . 6_565 99.9(5) ?
C1 B5 B10 B5 . . . 6_565 -62.9(6) ?
B6 B5 B10 B5 . . . 6_565 -98.9(6) ?
B4 B5 B10 B5 . . . 6_565 -0.4(8) ?
B9 B5 B10 B5 . . . 6_565 37.1(6) ?
C1 B5 B10 B9 . . . . -100.0(5) ?
B6 B5 B10 B9 . . . . -136.0(5) ?
B4 B5 B10 B9 . . . . -37.5(5) ?
C1 B4 B9 B4 . . . 6_565 -99.3(4) ?
B5 B4 B9 B4 . . . 6_565 -138.0(4) ?
B3 B4 B9 B4 . . . 6_565 -37.3(4) ?
C1 B4 B9 B5 . . . . 38.7(4) ?
B4 B4 B9 B5 6_565 . . . 138.0(4) ?
B3 B4 B9 B5 . . . . 100.7(4) ?
C1 B4 B9 B5 . . . 6_565 -61.8(5) ?
B5 B4 B9 B5 . . . 6_565 -100.4(6) ?
B4 B4 B9 B5 6_565 . . 6_565 37.6(3) ?
B3 B4 B9 B5 . . . 6_565 0.3(6) ?
C1 B4 B9 B10 . . . . 1.4(5) ?
B5 B4 B9 B10 . . . . -37.3(4) ?
B4 B4 B9 B10 6_565 . . . 100.7(4) ?
B3 B4 B9 B10 . . . . 63.4(5) ?
C1 B5 B9 B4 . . . 6_565 -0.7(5) ?
B6 B5 B9 B4 . . . 6_565 -61.3(6) ?
B10 B5 B9 B4 . . . 6_565 -100.3(5) ?
B4 B5 B9 B4 . . . 6_565 37.7(4) ?
C1 B5 B9 B4 . . . . -38.4(4) ?
B6 B5 B9 B4 . . . . -99.0(4) ?
B10 B5 B9 B4 . . . . -138.0(5) ?
C1 B5 B9 B5 . . . 6_565 62.7(7) ?
B6 B5 B9 B5 . . . 6_565 2.1(8) ?
B10 B5 B9 B5 . . . 6_565 -36.9(6) ?
B4 B5 B9 B5 . . . 6_565 101.1(6) ?
C1 B5 B9 B10 . . . . 99.6(5) ?
B6 B5 B9 B10 . . . . 39.0(5) ?
B4 B5 B9 B10 . . . . 138.0(5) ?
B6 B10 B9 B4 . . . 6_565 62.4(4) ?
B6 B10 B9 B4 6_565 . . 6_565 1.3(5) ?
B5 B10 B9 B4 . . . 6_565 101.1(5) ?
B5 B10 B9 B4 6_565 . . 6_565 -37.4(4) ?
B6 B10 B9 B4 . . . . -1.3(5) ?
B6 B10 B9 B4 6_565 . . . -62.4(4) ?
B5 B10 B9 B4 . . . . 37.4(4) ?
B5 B10 B9 B4 6_565 . . . -101.1(5) ?
B6 B10 B9 B5 . . . . -38.7(4) ?
B6 B10 B9 B5 6_565 . . . -99.8(5) ?
B5 B10 B9 B5 6_565 . . . -138.5(7) ?
B6 B10 B9 B5 . . . 6_565 99.8(5) ?
B6 B10 B9 B5 6_565 . . 6_565 38.7(4) ?
B5 B10 B9 B5 . . . 6_565 138.5(7) ?

