# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_closoOXD1
_database_code_depnum_ccdc_archive 'CCDC 1861925'
_audit_update_record             
;
2018-08-14 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H30 B20 N2 O'
_chemical_formula_weight         506.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.56330(10)
_cell_length_b                   12.09970(10)
_cell_length_c                   18.4978(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.7708(6)
_cell_angle_gamma                90
_cell_volume                     2786.07(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7843
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.26

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.310
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7169
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX-II ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27843
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.849
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6868
_reflns_number_gt                5297
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0842P)²+0.6679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6868
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.73339(7) 0.19254(8) 0.00968(5) 0.0258(2) Uani 1 1 d . . . . .
N1 N 0.70115(10) 0.01790(11) 0.03348(7) 0.0336(3) Uani 1 1 d . . . . .
N2 N 0.79475(10) 0.02317(11) -0.00041(7) 0.0337(3) Uani 1 1 d . . . . .
B1 B 0.30672(12) 0.26605(14) 0.25555(8) 0.0235(3) Uani 1 1 d . . . . .
H1 H 0.3790 0.2372 0.2929 0.028 Uiso 1 1 calc R U . . .
B2 B 0.30362(12) 0.39385(13) 0.20891(8) 0.0222(3) Uani 1 1 d . . . . .
H2 H 0.3745 0.4508 0.2160 0.027 Uiso 1 1 calc R U . . .
B3 B 0.22141(12) 0.37949(13) 0.12320(8) 0.0230(3) Uani 1 1 d . . . . .
H3 H 0.2385 0.4270 0.0741 0.028 Uiso 1 1 calc R U . . .
B4 B 0.17183(12) 0.24151(14) 0.11548(8) 0.0241(3) Uani 1 1 d . . . . .
H4 H 0.1566 0.1969 0.0620 0.029 Uiso 1 1 calc R U . . .
B5 B 0.09109(12) 0.22011(14) 0.18623(9) 0.0274(4) Uani 1 1 d . . . . .
H5 H 0.0218 0.1611 0.1791 0.033 Uiso 1 1 calc R U . . .
B6 B 0.17356(13) 0.23473(14) 0.27207(9) 0.0272(4) Uani 1 1 d . . . . .
H6 H 0.1582 0.1853 0.3208 0.033 Uiso 1 1 calc R U . . .
B7 B 0.22214(13) 0.37248(14) 0.27900(8) 0.0249(3) Uani 1 1 d . . . . .
H7 H 0.2383 0.4160 0.3328 0.030 Uiso 1 1 calc R U . . .
B8 B 0.16908(12) 0.44304(14) 0.19712(8) 0.0236(3) Uani 1 1 d . . . . .
H8 H 0.1501 0.5335 0.1968 0.028 Uiso 1 1 calc R U . . .
B9 B 0.08795(12) 0.34871(14) 0.13978(9) 0.0260(3) Uani 1 1 d . . . . .
H9 H 0.0158 0.3763 0.1019 0.031 Uiso 1 1 calc R U . . .
B10 B 0.08902(13) 0.34486(14) 0.23662(9) 0.0258(3) Uani 1 1 d . . . . .
H10 H 0.0173 0.3702 0.2626 0.031 Uiso 1 1 calc R U . . .
B11 B 1.29067(12) 0.30778(14) -0.07705(9) 0.0259(3) Uani 1 1 d . . . . .
H11 H 1.3024 0.2687 -0.0216 0.031 Uiso 1 1 calc R U . . .
B12 B 1.38692(13) 0.29458(16) -0.13848(10) 0.0339(4) Uani 1 1 d . . . . .
H12 H 1.4631 0.2469 -0.1234 0.041 Uiso 1 1 calc R U . . .
B13 B 1.17740(13) 0.30427(16) -0.22459(9) 0.0307(4) Uani 1 1 d . . . . .
H13 H 1.1158 0.2631 -0.2652 0.037 Uiso 1 1 calc R U . . .
B14 B 1.31773(14) 0.29254(18) -0.22881(10) 0.0373(5) Uani 1 1 d . . . . .
H14 H 1.3487 0.2435 -0.2729 0.045 Uiso 1 1 calc R U . . .
B15 B 1.22415(13) 0.43650(14) -0.09447(9) 0.0256(3) Uani 1 1 d . . . . .
H15 H 1.1923 0.4838 -0.0500 0.031 Uiso 1 1 calc R U . . .
B16 B 1.36385(13) 0.42433(15) -0.09901(9) 0.0295(4) Uani 1 1 d . . . . .
H16 H 1.4254 0.4640 -0.0576 0.035 Uiso 1 1 calc R U . . .
B17 B 1.38124(14) 0.41563(17) -0.19296(10) 0.0359(4) Uani 1 1 d . . . . .
H17 H 1.4542 0.4497 -0.2137 0.043 Uiso 1 1 calc R U . . .
B18 B 1.25120(15) 0.42148(18) -0.24606(10) 0.0376(4) Uani 1 1 d . . . . .
H18 H 1.2384 0.4594 -0.3018 0.045 Uiso 1 1 calc R U . . .
B19 B 1.15459(13) 0.43385(15) -0.18458(9) 0.0289(4) Uani 1 1 d . . . . .
H19 H 1.0769 0.4792 -0.1993 0.035 Uiso 1 1 calc R U . . .
B20 B 1.27989(14) 0.50313(16) -0.16557(10) 0.0332(4) Uani 1 1 d . . . . .
H20 H 1.2860 0.5954 -0.1683 0.040 Uiso 1 1 calc R U . . .
C1 C 0.29875(10) 0.27250(11) 0.16127(7) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.22274(10) 0.18365(12) 0.19748(7) 0.0233(3) Uani 1 1 d . . . . .
H2A H 0.2425 0.0934 0.1970 0.028 Uiso 1 1 calc R U . . .
C3 C 0.39467(10) 0.23048(12) 0.12881(7) 0.0208(3) Uani 1 1 d . . . . .
C4 C 0.45967(11) 0.30552(12) 0.09841(8) 0.0260(3) Uani 1 1 d . . . . .
H4A H 0.4430 0.3821 0.0984 0.031 Uiso 1 1 calc R U . . .
C5 C 0.54854(11) 0.26948(13) 0.06815(8) 0.0261(3) Uani 1 1 d . . . . .
H5A H 0.5921 0.3214 0.0472 0.031 Uiso 1 1 calc R U . . .
C6 C 0.57414(10) 0.15806(12) 0.06831(7) 0.0236(3) Uani 1 1 d . . . . .
C7 C 0.50980(12) 0.08265(13) 0.09898(9) 0.0326(3) Uani 1 1 d . . . . .
H7A H 0.5268 0.0061 0.0994 0.039 Uiso 1 1 calc R U . . .
C8 C 0.42083(12) 0.11906(13) 0.12895(9) 0.0312(3) Uani 1 1 d . . . . .
H8A H 0.3772 0.0671 0.1499 0.037 Uiso 1 1 calc R U . . .
C9 C 0.66835(11) 0.11800(12) 0.03785(7) 0.0242(3) Uani 1 1 d . . . . .
C10 C 0.81040(11) 0.12598(13) -0.01288(7) 0.0251(3) Uani 1 1 d . . . . .
C11 C 0.89862(10) 0.17605(12) -0.04529(7) 0.0241(3) Uani 1 1 d . . . . .
C12 C 0.91303(11) 0.28970(13) -0.04661(8) 0.0271(3) Uani 1 1 d . . . . .
H12A H 0.8632 0.3372 -0.0277 0.033 Uiso 1 1 calc R U . . .
C13 C 0.99978(11) 0.33404(13) -0.07538(7) 0.0260(3) Uani 1 1 d . . . . .
H13A H 1.0094 0.4119 -0.0758 0.031 Uiso 1 1 calc R U . . .
C14 C 1.07321(10) 0.26564(12) -0.10369(7) 0.0216(3) Uani 1 1 d . . . . .
C15 C 1.05687(11) 0.15225(13) -0.10416(8) 0.0275(3) Uani 1 1 d . . . . .
H15A H 1.1052 0.1050 -0.1247 0.033 Uiso 1 1 calc R U . . .
C16 C 0.97061(11) 0.10734(13) -0.07499(8) 0.0290(3) Uani 1 1 d . . . . .
H16A H 0.9605 0.0295 -0.0752 0.035 Uiso 1 1 calc R U . . .
C17 C 1.16800(10) 0.31727(12) -0.13238(7) 0.0217(3) Uani 1 1 d . . . . .
C18 C 1.26250(11) 0.23769(13) -0.15794(8) 0.0283(3) Uani 1 1 d . . . . .
H18A H 1.2553 0.1456 -0.1549 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.3667(16) . ?
O1 C10 1.3668(16) . ?
N1 C9 1.2853(19) . ?
N1 N2 1.4069(16) . ?
N2 C10 1.285(2) . ?
B1 C2 1.719(2) . ?
B1 C1 1.7349(19) . ?
B1 B7 1.761(2) . ?
B1 B2 1.769(2) . ?
B1 B6 1.782(2) . ?
B2 C1 1.709(2) . ?
B2 B7 1.776(2) . ?
B2 B8 1.777(2) . ?
B2 B3 1.780(2) . ?
B3 C1 1.712(2) . ?
B3 B8 1.771(2) . ?
B3 B4 1.781(2) . ?
B3 B9 1.784(2) . ?
B4 C2 1.714(2) . ?
B4 C1 1.7422(19) . ?
B4 B9 1.767(2) . ?
B4 B5 1.780(2) . ?
B5 C2 1.697(2) . ?
B5 B9 1.775(2) . ?
B5 B10 1.776(2) . ?
B5 B6 1.784(2) . ?
B6 C2 1.702(2) . ?
B6 B10 1.774(2) . ?
B6 B7 1.774(2) . ?
B7 B10 1.780(2) . ?
B7 B8 1.787(2) . ?
B8 B10 1.776(2) . ?
B8 B9 1.782(2) . ?
B9 B10 1.790(2) . ?
B11 C18 1.715(2) . ?
B11 C17 1.735(2) . ?
B11 B16 1.761(2) . ?
B11 B12 1.775(2) . ?
B11 B15 1.776(2) . ?
B12 C18 1.701(2) . ?
B12 B16 1.772(3) . ?
B12 B17 1.774(3) . ?
B12 B14 1.776(3) . ?
B13 C18 1.719(2) . ?
B13 C17 1.733(2) . ?
B13 B18 1.769(3) . ?
B13 B19 1.773(3) . ?
B13 B14 1.781(2) . ?
B14 C18 1.699(2) . ?
B14 B17 1.775(3) . ?
B14 B18 1.778(3) . ?
B15 C17 1.714(2) . ?
B15 B20 1.766(2) . ?
B15 B16 1.774(2) . ?
B15 B19 1.775(2) . ?
B16 B17 1.784(2) . ?
B16 B20 1.785(2) . ?
B17 B20 1.781(3) . ?
B17 B18 1.790(3) . ?
B18 B19 1.778(2) . ?
B18 B20 1.783(3) . ?
B19 C17 1.705(2) . ?
B19 B20 1.776(2) . ?
C1 C3 1.5056(17) . ?
C1 C2 1.6399(18) . ?
C3 C8 1.388(2) . ?
C3 C4 1.3898(19) . ?
C4 C5 1.3854(19) . ?
C5 C6 1.386(2) . ?
C6 C7 1.390(2) . ?
C6 C9 1.4607(18) . ?
C7 C8 1.3850(19) . ?
C10 C11 1.4610(19) . ?
C11 C12 1.388(2) . ?
C11 C16 1.3947(19) . ?
C12 C13 1.3841(19) . ?
C13 C14 1.3932(19) . ?
C14 C15 1.387(2) . ?
C14 C17 1.5037(18) . ?
C15 C16 1.3853(19) . ?
C17 C18 1.6468(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O1 C10 102.23(11) . . ?
C9 N1 N2 106.24(12) . . ?
C10 N2 N1 106.33(12) . . ?
C2 B1 C1 56.69(8) . . ?
C2 B1 B7 103.78(10) . . ?
C1 B1 B7 105.07(10) . . ?
C2 B1 B2 103.37(10) . . ?
C1 B1 B2 58.39(8) . . ?
B7 B1 B2 60.43(9) . . ?
C2 B1 B6 58.16(8) . . ?
C1 B1 B6 104.72(10) . . ?
B7 B1 B6 60.09(9) . . ?
B2 B1 B6 108.08(11) . . ?
C1 B2 B1 59.82(8) . . ?
C1 B2 B7 105.51(11) . . ?
B1 B2 B7 59.57(9) . . ?
C1 B2 B8 104.91(10) . . ?
B1 B2 B8 108.09(11) . . ?
B7 B2 B8 60.39(9) . . ?
C1 B2 B3 58.73(8) . . ?
B1 B2 B3 108.73(11) . . ?
B7 B2 B3 108.29(10) . . ?
B8 B2 B3 59.72(8) . . ?
C1 B3 B8 105.07(10) . . ?
C1 B3 B2 58.58(8) . . ?
B8 B3 B2 60.07(8) . . ?
C1 B3 B4 59.80(8) . . ?
B8 B3 B4 107.86(11) . . ?
B2 B3 B4 108.51(11) . . ?
C1 B3 B9 105.41(11) . . ?
B8 B3 B9 60.15(9) . . ?
B2 B3 B9 108.23(11) . . ?
B4 B3 B9 59.44(9) . . ?
C2 B4 C1 56.65(8) . . ?
C2 B4 B9 103.81(11) . . ?
C1 B4 B9 104.85(11) . . ?
C2 B4 B5 58.09(8) . . ?
C1 B4 B5 104.41(10) . . ?
B9 B4 B5 60.06(9) . . ?
C2 B4 B3 103.14(10) . . ?
C1 B4 B3 58.13(8) . . ?
B9 B4 B3 60.37(9) . . ?
B5 B4 B3 107.78(11) . . ?
C2 B5 B9 104.16(11) . . ?
C2 B5 B10 103.87(11) . . ?
B9 B5 B10 60.54(9) . . ?
C2 B5 B4 59.01(8) . . ?
B9 B5 B4 59.62(9) . . ?
B10 B5 B4 108.21(12) . . ?
C2 B5 B6 58.49(8) . . ?
B9 B5 B6 108.43(12) . . ?
B10 B5 B6 59.77(9) . . ?
B4 B5 B6 108.66(11) . . ?
C2 B6 B10 103.77(11) . . ?
C2 B6 B7 103.93(11) . . ?
B10 B6 B7 60.24(9) . . ?
C2 B6 B1 59.07(8) . . ?
B10 B6 B1 107.82(11) . . ?
B7 B6 B1 59.37(9) . . ?
C2 B6 B5 58.22(9) . . ?
B10 B6 B5 59.90(9) . . ?
B7 B6 B5 108.08(11) . . ?
B1 B6 B5 108.32(11) . . ?
B1 B7 B6 60.54(9) . . ?
B1 B7 B2 60.00(9) . . ?
B6 B7 B2 108.10(11) . . ?
B1 B7 B10 108.46(11) . . ?
B6 B7 B10 59.88(9) . . ?
B2 B7 B10 107.80(11) . . ?
B1 B7 B8 108.00(11) . . ?
B6 B7 B8 107.61(11) . . ?
B2 B7 B8 59.84(8) . . ?
B10 B7 B8 59.73(9) . . ?
B3 B8 B10 108.49(11) . . ?
B3 B8 B2 60.21(8) . . ?
B10 B8 B2 107.91(11) . . ?
B3 B8 B9 60.29(9) . . ?
B10 B8 B9 60.41(9) . . ?
B2 B8 B9 108.45(11) . . ?
B3 B8 B7 108.18(11) . . ?
B10 B8 B7 59.94(9) . . ?
B2 B8 B7 59.77(8) . . ?
B9 B8 B7 108.44(12) . . ?
B4 B9 B5 60.32(9) . . ?
B4 B9 B8 107.99(11) . . ?
B5 B9 B8 107.45(11) . . ?
B4 B9 B3 60.19(9) . . ?
B5 B9 B3 107.83(11) . . ?
B8 B9 B3 59.56(9) . . ?
B4 B9 B10 108.14(11) . . ?
B5 B9 B10 59.75(9) . . ?
B8 B9 B10 59.65(9) . . ?
B3 B9 B10 107.30(11) . . ?
B6 B10 B5 60.33(9) . . ?
B6 B10 B8 108.09(11) . . ?
B5 B10 B8 107.66(11) . . ?
B6 B10 B7 59.88(9) . . ?
B5 B10 B7 108.13(11) . . ?
B8 B10 B7 60.33(9) . . ?
B6 B10 B9 108.22(11) . . ?
B5 B10 B9 59.71(9) . . ?
B8 B10 B9 59.94(9) . . ?
B7 B10 B9 108.38(11) . . ?
C18 B11 C17 57.03(8) . . ?
C18 B11 B16 104.32(12) . . ?
C17 B11 B16 105.12(11) . . ?
C18 B11 B12 58.33(9) . . ?
C17 B11 B12 104.83(11) . . ?
B16 B11 B12 60.15(10) . . ?
C18 B11 B15 103.81(11) . . ?
C17 B11 B15 58.42(8) . . ?
B16 B11 B15 60.22(9) . . ?
B12 B11 B15 107.90(12) . . ?
C18 B12 B16 104.41(12) . . ?
C18 B12 B17 104.40(12) . . ?
B16 B12 B17 60.41(10) . . ?
C18 B12 B11 59.06(9) . . ?
B16 B12 B11 59.52(10) . . ?
B17 B12 B11 108.11(13) . . ?
C18 B12 B14 58.44(9) . . ?
B16 B12 B14 108.27(13) . . ?
B17 B12 B14 60.01(11) . . ?
B11 B12 B14 108.32(11) . . ?
C18 B13 C17 56.99(8) . . ?
C18 B13 B18 104.05(12) . . ?
C17 B13 B18 104.82(12) . . ?
C18 B13 B19 103.59(11) . . ?
C17 B13 B19 58.17(9) . . ?
B18 B13 B19 60.27(10) . . ?
C18 B13 B14 58.05(10) . . ?
C17 B13 B14 104.48(11) . . ?
B18 B13 B14 60.13(11) . . ?
B19 B13 B14 107.79(12) . . ?
C18 B14 B17 104.44(12) . . ?
C18 B14 B12 58.58(10) . . ?
B17 B14 B12 59.93(11) . . ?
C18 B14 B18 104.48(12) . . ?
B17 B14 B18 60.50(11) . . ?
B12 B14 B18 108.36(13) . . ?
C18 B14 B13 59.16(9) . . ?
B17 B14 B13 108.32(13) . . ?
B12 B14 B13 108.61(12) . . ?
B18 B14 B13 59.59(10) . . ?
C17 B15 B20 105.21(11) . . ?
C17 B15 B16 105.42(11) . . ?
B20 B15 B16 60.55(10) . . ?
C17 B15 B19 58.48(9) . . ?
B20 B15 B19 60.22(9) . . ?
B16 B15 B19 108.58(11) . . ?
C17 B15 B11 59.58(9) . . ?
B20 B15 B11 108.13(12) . . ?
B16 B15 B11 59.45(9) . . ?
B19 B15 B11 108.33(12) . . ?
B11 B16 B12 60.33(10) . . ?
B11 B16 B15 60.32(9) . . ?
B12 B16 B15 108.12(12) . . ?
B11 B16 B17 108.31(12) . . ?
B12 B16 B17 59.85(11) . . ?
B15 B16 B17 107.65(12) . . ?
B11 B16 B20 107.98(11) . . ?
B12 B16 B20 107.66(12) . . ?
B15 B16 B20 59.49(9) . . ?
B17 B16 B20 59.89(10) . . ?
B12 B17 B14 60.07(11) . . ?
B12 B17 B20 107.73(12) . . ?
B14 B17 B20 107.60(12) . . ?
B12 B17 B16 59.74(10) . . ?
B14 B17 B16 107.78(12) . . ?
B20 B17 B16 60.09(10) . . ?
B12 B17 B18 107.94(13) . . ?
B14 B17 B18 59.83(11) . . ?
B20 B17 B18 59.88(11) . . ?
B16 B17 B18 108.01(12) . . ?
B13 B18 B19 60.00(10) . . ?
B13 B18 B14 60.28(11) . . ?
B19 B18 B14 107.70(13) . . ?
B13 B18 B20 108.05(12) . . ?
B19 B18 B20 59.84(10) . . ?
B14 B18 B20 107.42(13) . . ?
B13 B18 B17 108.20(14) . . ?
B19 B18 B17 107.68(12) . . ?
B14 B18 B17 59.67(11) . . ?
B20 B18 B17 59.82(10) . . ?
C17 B19 B13 59.72(9) . . ?
C17 B19 B15 58.97(9) . . ?
B13 B19 B15 108.73(12) . . ?
C17 B19 B20 105.15(11) . . ?
B13 B19 B20 108.12(12) . . ?
B15 B19 B20 59.65(9) . . ?
C17 B19 B18 105.60(12) . . ?
B13 B19 B18 59.73(10) . . ?
B15 B19 B18 108.07(12) . . ?
B20 B19 B18 60.20(10) . . ?
B15 B20 B19 60.13(9) . . ?
B15 B20 B17 108.12(13) . . ?
B19 B20 B17 108.15(13) . . ?
B15 B20 B18 108.25(13) . . ?
B19 B20 B18 59.95(10) . . ?
B17 B20 B18 60.30(11) . . ?
B15 B20 B16 59.95(9) . . ?
B19 B20 B16 108.04(12) . . ?
B17 B20 B16 60.02(10) . . ?
B18 B20 B16 108.30(14) . . ?
C3 C1 C2 118.89(11) . . ?
C3 C1 B2 121.40(11) . . ?
C2 C1 B2 109.56(10) . . ?
C3 C1 B3 122.12(11) . . ?
C2 C1 B3 109.53(10) . . ?
B2 C1 B3 62.70(8) . . ?
C3 C1 B1 116.43(10) . . ?
C2 C1 B1 61.16(8) . . ?
B2 C1 B1 61.79(9) . . ?
B3 C1 B1 113.57(10) . . ?
C3 C1 B4 117.56(11) . . ?
C2 C1 B4 60.81(8) . . ?
B2 C1 B4 113.71(10) . . ?
B3 C1 B4 62.07(9) . . ?
B1 C1 B4 113.81(10) . . ?
C1 C2 B5 113.02(11) . . ?
C1 C2 B6 112.84(11) . . ?
B5 C2 B6 63.29(9) . . ?
C1 C2 B4 62.55(8) . . ?
B5 C2 B4 62.90(9) . . ?
B6 C2 B4 115.86(11) . . ?
C1 C2 B1 62.15(8) . . ?
B5 C2 B1 115.56(11) . . ?
B6 C2 B1 62.76(9) . . ?
B4 C2 B1 116.11(11) . . ?
C8 C3 C4 118.91(12) . . ?
C8 C3 C1 121.98(12) . . ?
C4 C3 C1 119.11(12) . . ?
C5 C4 C3 120.51(14) . . ?
C4 C5 C6 120.32(13) . . ?
C5 C6 C7 119.46(12) . . ?
C5 C6 C9 121.46(13) . . ?
C7 C6 C9 119.07(13) . . ?
C8 C7 C6 120.00(14) . . ?
C7 C8 C3 120.80(14) . . ?
N1 C9 O1 112.62(12) . . ?
N1 C9 C6 128.34(13) . . ?
O1 C9 C6 119.04(13) . . ?
N2 C10 O1 112.57(12) . . ?
N2 C10 C11 128.17(13) . . ?
O1 C10 C11 119.24(13) . . ?
C12 C11 C16 119.38(13) . . ?
C12 C11 C10 121.75(13) . . ?
C16 C11 C10 118.87(13) . . ?
C13 C12 C11 120.15(13) . . ?
C12 C13 C14 120.67(14) . . ?
C15 C14 C13 119.01(12) . . ?
C15 C14 C17 122.16(12) . . ?
C13 C14 C17 118.83(13) . . ?
C16 C15 C14 120.56(13) . . ?
C15 C16 C11 120.18(14) . . ?
C14 C17 C18 119.64(12) . . ?
C14 C17 B19 121.42(11) . . ?
C18 C17 B19 109.94(11) . . ?
C14 C17 B15 120.47(11) . . ?
C18 C17 B15 109.68(10) . . ?
B19 C17 B15 62.55(9) . . ?
C14 C17 B13 118.19(11) . . ?
C18 C17 B13 61.09(9) . . ?
B19 C17 B13 62.11(10) . . ?
B15 C17 B13 113.59(11) . . ?
C14 C17 B11 116.56(11) . . ?
C18 C17 B11 60.88(9) . . ?
B19 C17 B11 113.63(11) . . ?
B15 C17 B11 62.00(9) . . ?
B13 C17 B11 113.67(10) . . ?
C17 C18 B14 112.25(12) . . ?
C17 C18 B12 112.34(12) . . ?
B14 C18 B12 62.99(10) . . ?
C17 C18 B11 62.10(8) . . ?
B14 C18 B11 114.99(12) . . ?
B12 C18 B11 62.61(10) . . ?
C17 C18 B13 61.93(9) . . ?
B14 C18 B13 62.80(10) . . ?
B12 C18 B13 115.25(13) . . ?
B11 C18 B13 115.41(12) . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-3

