# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_ydkr
_database_code_depnum_ccdc_archive 'CCDC 1583945'
_audit_update_record             
;
2017-11-04 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H20 B10'
_chemical_formula_weight         320.42

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   7.3558(5)
_cell_length_b                   9.8281(7)
_cell_length_c                   13.8221(12)
_cell_angle_alpha                72.201(5)
_cell_angle_beta                 78.852(6)
_cell_angle_gamma                74.947(5)
_cell_volume                     911.69(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    7834
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.600
_exptl_absorpt_coefficient_mu    0.058
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-F'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8554
_diffrn_reflns_av_unetI/netI     0.1346
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4123
_reflns_number_gt                3255
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1577P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4123
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2427
_refine_ls_wR_factor_gt          0.1945
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.221
_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
C001 C 0.9430(2) 0.73175(17) 0.32335(12) 0.0260(4) Uani 1 1 d . . . . .
C002 C 1.1165(2) 0.72337(17) 0.24608(12) 0.0261(4) Uani 1 1 d . . . . .
C003 C 0.1257(2) 0.76875(17) 0.66262(13) 0.0285(4) Uani 1 1 d . . . . .
C004 C 0.6174(2) 0.74230(18) 0.46794(12) 0.0282(4) Uani 1 1 d . . . . .
C005 C 0.4476(2) 0.74876(19) 0.53951(13) 0.0303(4) Uani 1 1 d . . . . .
C006 C 0.8831(2) 0.60424(18) 0.38065(13) 0.0306(4) Uani 1 1 d . . . . .
H1 H 0.9530 0.5126 0.3708 0.037 Uiso 1 1 calc R U . . .
C007 C 0.7230(2) 0.60969(19) 0.45169(13) 0.0314(4) Uani 1 1 d . . . . .
H2 H 0.6842 0.5215 0.4901 0.038 Uiso 1 1 calc R U . . .
C008 C 0.1211(2) 0.73219(18) 0.76881(13) 0.0314(4) Uani 1 1 d . . . . .
H3 H 0.2365 0.7004 0.7983 0.038 Uiso 1 1 calc R U . . .
C009 C 0.3025(2) 0.75740(18) 0.59663(13) 0.0309(4) Uani 1 1 d . . . . .
C00A C 0.6772(2) 0.87005(18) 0.41037(13) 0.0307(4) Uani 1 1 d . . . . .
H4 H 0.6073 0.9617 0.4203 0.037 Uiso 1 1 calc R U . . .
C10 C 1.2147(2) 0.86550(18) 0.20135(13) 0.0303(4) Uani 1 1 d . . . . .
H11 H 1.155(3) 0.953(2) 0.2241(15) 0.040(5) Uiso 1 1 d . . . . .
C00C C 0.8373(2) 0.86463(18) 0.33887(13) 0.0311(4) Uani 1 1 d . . . . .
H5 H 0.8755 0.9528 0.2999 0.037 Uiso 1 1 calc R U . . .
C00D C -0.2189(3) 0.78767(19) 0.78874(14) 0.0349(4) Uani 1 1 d . . . . .
H6 H -0.3367 0.7936 0.8317 0.042 Uiso 1 1 calc R U . . .
C00E C -0.2151(3) 0.8247(2) 0.68351(15) 0.0381(5) Uani 1 1 d . . . . .
H7 H -0.3309 0.8565 0.6544 0.046 Uiso 1 1 calc R U . . .
C00F C -0.0498(2) 0.74186(19) 0.83114(14) 0.0344(4) Uani 1 1 d . . . . .
H8 H -0.0517 0.7171 0.9033 0.041 Uiso 1 1 calc R U . . .
C00G C -0.0442(3) 0.8159(2) 0.62016(14) 0.0352(4) Uani 1 1 d . . . . .
H9 H -0.0430 0.8419 0.5480 0.042 Uiso 1 1 calc R U . . .
B00H B 1.3278(3) 0.7169(2) 0.28711(14) 0.0308(4) Uani 1 1 d . . . . .
H10 H 1.321(3) 0.725(2) 0.3638(16) 0.047(6) Uiso 1 1 d . . . . .
B1 B 1.2892(3) 0.5670(2) 0.25487(15) 0.0296(4) Uani 1 1 d . . . . .
H14 H 1.267(3) 0.470(2) 0.3173(16) 0.042(6) Uiso 1 1 d . . . . .
B00J B 1.3937(3) 0.5737(2) 0.12753(16) 0.0345(5) Uani 1 1 d . . . . .
H12 H 1.446(3) 0.471(3) 0.1016(18) 0.052(6) Uiso 1 1 d . . . . .
B00K B 1.1439(3) 0.6350(2) 0.15385(15) 0.0324(5) Uani 1 1 d . . . . .
H13 H 1.024(3) 0.583(2) 0.1555(16) 0.047(6) Uiso 1 1 d . . . . .
B00L B 1.5053(3) 0.6257(2) 0.20987(15) 0.0317(4) Uani 1 1 d . . . . .
H16 H 1.638(3) 0.557(3) 0.2396(18) 0.054(6) Uiso 1 1 d . . . . .
B00M B 1.0927(3) 0.8289(2) 0.12176(14) 0.0319(4) Uani 1 1 d . . . . .
H19 H 0.951(3) 0.904(2) 0.1093(17) 0.044(6) Uiso 1 1 d . . . . .
B00N B 1.4960(3) 0.7304(2) 0.07967(15) 0.0329(4) Uani 1 1 d . . . . .
H0 H 1.627(3) 0.734(2) 0.0236(15) 0.037(5) Uiso 1 1 d . . . . .
B00O B 1.3097(3) 0.8872(2) 0.07743(16) 0.0350(5) Uani 1 1 d . . . . .
H18 H 1.299(3) 1.002(3) 0.0316(17) 0.050(6) Uiso 1 1 d . . . . .
B00P B 1.2706(3) 0.7372(3) 0.04548(15) 0.0369(5) Uani 1 1 d . . . . .
H17 H 1.249(3) 0.744(3) -0.0331(19) 0.061(7) Uiso 1 1 d . . . . .
B00Q B 1.4541(3) 0.8189(2) 0.17831(15) 0.0336(5) Uani 1 1 d . . . . .
H15 H 1.537(3) 0.890(2) 0.1910(16) 0.043(6) Uiso 1 1 d . . . . .


_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
C001 C006 1.392(2) . ?
C001 C00C 1.391(2) . ?
C001 C002 1.500(2) . ?
C002 C10 1.637(2) . ?
C002 B00K 1.705(2) . ?
C002 B1 1.709(2) . ?
C002 B00M 1.730(2) . ?
C002 B00H 1.734(2) . ?
C003 C00G 1.392(2) . ?
C003 C008 1.396(2) . ?
C003 C009 1.437(2) . ?
C004 C007 1.392(2) . ?
C004 C00A 1.394(2) . ?
C004 C005 1.436(2) . ?
C005 C009 1.199(2) . ?
C006 C007 1.381(2) . ?
C006 H1 0.9500 . ?
C007 H2 0.9500 . ?
C008 C00F 1.379(2) . ?
C008 H3 0.9500 . ?
C00A C00C 1.385(2) . ?
C00A H4 0.9500 . ?
C10 B00O 1.691(3) . ?
C10 B00Q 1.693(3) . ?
C10 B00H 1.709(2) . ?
C10 B00M 1.714(3) . ?
C10 H11 0.97(2) . ?
C00C H5 0.9500 . ?
C00D C00E 1.384(3) . ?
C00D C00F 1.387(3) . ?
C00D H6 0.9500 . ?
C00E C00G 1.385(2) . ?
C00E H7 0.9500 . ?
C00F H8 0.9500 . ?
C00G H9 0.9500 . ?
B00H B00L 1.757(3) . ?
B00H B1 1.766(3) . ?
B00H B00Q 1.775(3) . ?
B00H H10 1.08(2) . ?
B1 B00J 1.768(3) . ?
B1 B00L 1.767(3) . ?
B1 B00K 1.782(3) . ?
B1 H14 1.10(2) . ?
B00J B00N 1.778(3) . ?
B00J B00K 1.781(3) . ?
B00J B00L 1.779(3) . ?
B00J B00P 1.793(3) . ?
B00J H12 1.12(2) . ?
B00K B00P 1.774(3) . ?
B00K B00M 1.773(3) . ?
B00K H13 1.12(2) . ?
B00L B00Q 1.768(3) . ?
B00L B00N 1.784(3) . ?
B00L H16 1.11(2) . ?
B00M B00P 1.752(3) . ?
B00M B00O 1.770(3) . ?
B00M H19 1.12(2) . ?
B00N B00Q 1.771(3) . ?
B00N B00O 1.773(3) . ?
B00N B00P 1.789(3) . ?
B00N H0 1.117(19) . ?
B00O B00P 1.766(3) . ?
B00O B00Q 1.776(3) . ?
B00O H18 1.10(2) . ?
B00P H17 1.11(2) . ?
B00Q H15 1.11(2) . ?

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
C006 C001 C00C 118.49(15) . . ?
C006 C001 C002 119.75(14) . . ?
C00C C001 C002 121.75(14) . . ?
C001 C002 C10 118.54(13) . . ?
C001 C002 B00K 122.06(13) . . ?
C10 C002 B00K 109.96(12) . . ?
C001 C002 B1 121.72(13) . . ?
C10 C002 B1 109.30(12) . . ?
B00K C002 B1 62.91(11) . . ?
C001 C002 B00M 117.33(13) . . ?
C10 C002 B00M 61.14(10) . . ?
B00K C002 B00M 62.17(11) . . ?
B1 C002 B00M 113.80(13) . . ?
C001 C002 B00H 116.34(13) . . ?
C10 C002 B00H 60.84(10) . . ?
B00K C002 B00H 113.86(13) . . ?
B1 C002 B00H 61.70(10) . . ?
B00M C002 B00H 113.86(12) . . ?
C00G C003 C008 119.30(16) . . ?
C00G C003 C009 119.52(16) . . ?
C008 C003 C009 121.17(15) . . ?
C007 C004 C00A 118.28(15) . . ?
C007 C004 C005 121.19(15) . . ?
C00A C004 C005 120.50(15) . . ?
C009 C005 C004 177.77(17) . . ?
C007 C006 C001 120.65(15) . . ?
C007 C006 H1 119.7 . . ?
C001 C006 H1 119.7 . . ?
C006 C007 C004 121.07(15) . . ?
C006 C007 H2 119.5 . . ?
C004 C007 H2 119.5 . . ?
C00F C008 C003 120.44(16) . . ?
C00F C008 H3 119.8 . . ?
C003 C008 H3 119.8 . . ?
C005 C009 C003 178.37(17) . . ?
C00C C00A C004 120.65(15) . . ?
C00C C00A H4 119.7 . . ?
C004 C00A H4 119.7 . . ?
C002 C10 B00O 112.52(13) . . ?
C002 C10 B00Q 112.89(13) . . ?
B00O C10 B00Q 63.32(12) . . ?
C002 C10 B00H 62.40(10) . . ?
B00O C10 B00H 115.70(14) . . ?
B00Q C10 B00H 62.91(11) . . ?
C002 C10 B00M 62.10(10) . . ?
B00O C10 B00M 62.65(11) . . ?
B00Q C10 B00M 115.60(14) . . ?
B00H C10 B00M 116.00(13) . . ?
C002 C10 H11 118.4(12) . . ?
B00O C10 H11 118.0(12) . . ?
B00Q C10 H11 119.8(11) . . ?
B00H C10 H11 117.8(12) . . ?
B00M C10 H11 115.0(12) . . ?
C00A C00C C001 120.85(15) . . ?
C00A C00C H5 119.6 . . ?
C001 C00C H5 119.6 . . ?
C00E C00D C00F 119.62(17) . . ?
C00E C00D H6 120.2 . . ?
C00F C00D H6 120.2 . . ?
C00D C00E C00G 120.70(17) . . ?
C00D C00E H7 119.7 . . ?
C00G C00E H7 119.7 . . ?
C008 C00F C00D 120.17(17) . . ?
C008 C00F H8 119.9 . . ?
C00D C00F H8 119.9 . . ?
C00E C00G C003 119.77(17) . . ?
C00E C00G H9 120.1 . . ?
C003 C00G H9 120.1 . . ?
C10 B00H C002 56.76(9) . . ?
C10 B00H B00L 103.88(13) . . ?
C002 B00H B00L 104.92(13) . . ?
C10 B00H B1 103.51(13) . . ?
C002 B00H B1 58.45(10) . . ?
B00L B00H B1 60.19(11) . . ?
C10 B00H B00Q 58.09(10) . . ?
C002 B00H B00Q 104.48(13) . . ?
B00L B00H B00Q 60.06(11) . . ?
B1 B00H B00Q 107.77(13) . . ?
C10 B00H H10 117.6(12) . . ?
C002 B00H H10 117.3(10) . . ?
B00L B00H H10 132.0(11) . . ?
B1 B00H H10 125.3(11) . . ?
B00Q B00H H10 123.9(10) . . ?
C002 B1 B00J 105.18(13) . . ?
C002 B1 B00L 105.59(13) . . ?
B00J B1 B00L 60.43(11) . . ?
C002 B1 B00H 59.85(10) . . ?
B00J B1 B00H 108.37(13) . . ?
B00L B1 B00H 59.66(11) . . ?
C002 B1 B00K 58.44(10) . . ?
B00J B1 B00K 60.24(11) . . ?
B00L B1 B00K 108.59(13) . . ?
B00H B1 B00K 108.68(13) . . ?
C002 B1 H14 117.9(10) . . ?
B00J B1 H14 127.7(11) . . ?
B00L B1 H14 126.4(10) . . ?
B00H B1 H14 118.1(11) . . ?
B00K B1 H14 120.0(10) . . ?
B1 B00J B00N 107.96(13) . . ?
B1 B00J B00K 60.26(11) . . ?
B00N B00J B00K 107.96(14) . . ?
B1 B00J B00L 59.75(11) . . ?
B00N B00J B00L 60.20(11) . . ?
B00K B00J B00L 108.08(14) . . ?
B1 B00J B00P 107.70(14) . . ?
B00N B00J B00P 60.15(12) . . ?
B00K B00J B00P 59.53(11) . . ?
B00L B00J B00P 108.06(14) . . ?
B1 B00J H12 120.8(12) . . ?
B00N B00J H12 124.8(11) . . ?
B00K B00J H12 117.5(11) . . ?
B00L B00J H12 125.2(12) . . ?
B00P B00J H12 120.2(12) . . ?
C002 B00K B00P 105.03(13) . . ?
C002 B00K B00M 59.59(10) . . ?
B00P B00K B00M 59.20(11) . . ?
C002 B00K B00J 104.77(13) . . ?
B00P B00K B00J 60.56(12) . . ?
B00M B00K B00J 107.89(13) . . ?
C002 B00K B1 58.65(10) . . ?
B00P B00K B1 107.91(14) . . ?
B00M B00K B1 108.25(13) . . ?
B00J B00K B1 59.50(11) . . ?
C002 B00K H13 115.4(11) . . ?
B00P B00K H13 127.9(11) . . ?
B00M B00K H13 116.2(11) . . ?
B00J B00K H13 130.8(11) . . ?
B1 B00K H13 120.6(11) . . ?
B00H B00L B1 60.15(10) . . ?
B00H B00L B00Q 60.48(11) . . ?
B1 B00L B00Q 108.07(14) . . ?
B00H B00L B00J 108.27(13) . . ?
B1 B00L B00J 59.82(11) . . ?
B00Q B00L B00J 107.77(14) . . ?
B00H B00L B00N 108.43(14) . . ?
B1 B00L B00N 107.75(14) . . ?
B00Q B00L B00N 59.81(11) . . ?
B00J B00L B00N 59.87(11) . . ?
B00H B00L H16 120.9(13) . . ?
B1 B00L H16 120.3(12) . . ?
B00Q B00L H16 123.0(13) . . ?
B00J B00L H16 121.2(13) . . ?
B00N B00L H16 122.9(12) . . ?
C10 B00M C002 56.76(9) . . ?
C10 B00M B00P 103.89(13) . . ?
C002 B00M B00P 104.94(14) . . ?
C10 B00M B00O 58.03(11) . . ?
C002 B00M B00O 104.49(13) . . ?
B00P B00M B00O 60.17(12) . . ?
C10 B00M B00K 103.40(13) . . ?
C002 B00M B00K 58.24(10) . . ?
B00P B00M B00K 60.43(12) . . ?
B00O B00M B00K 108.00(14) . . ?
C10 B00M H19 114.9(11) . . ?
C002 B00M H19 115.6(11) . . ?
B00P B00M H19 134.5(11) . . ?
B00O B00M H19 123.2(11) . . ?
B00K B00M H19 126.8(11) . . ?
B00Q B00N B00O 60.14(11) . . ?
B00Q B00N B00J 107.69(13) . . ?
B00O B00N B00J 107.73(13) . . ?
B00Q B00N B00L 59.65(11) . . ?
B00O B00N B00L 107.70(13) . . ?
B00J B00N B00L 59.93(11) . . ?
B00Q B00N B00P 107.67(14) . . ?
B00O B00N B00P 59.42(12) . . ?
B00J B00N B00P 60.35(11) . . ?
B00L B00N B00P 108.00(13) . . ?
B00Q B00N H0 120.2(10) . . ?
B00O B00N H0 121.4(10) . . ?
B00J B00N H0 123.1(10) . . ?
B00L B00N H0 121.3(10) . . ?
B00P B00N H0 123.2(10) . . ?
C10 B00O B00P 104.29(13) . . ?
C10 B00O B00M 59.32(10) . . ?
B00P B00O B00M 59.41(12) . . ?
C10 B00O B00N 104.12(14) . . ?
B00P B00O B00N 60.74(12) . . ?
B00M B00O B00N 108.41(14) . . ?
C10 B00O B00Q 58.39(11) . . ?
B00P B00O B00Q 108.49(15) . . ?
B00M B00O B00Q 108.76(13) . . ?
B00N B00O B00Q 59.85(12) . . ?
C10 B00O H18 114.7(11) . . ?
B00P B00O H18 129.4(11) . . ?
B00M B00O H18 115.9(11) . . ?
B00N B00O H18 131.5(11) . . ?
B00Q B00O H18 118.9(11) . . ?
B00M B00P B00O 60.42(12) . . ?
B00M B00P B00K 60.37(11) . . ?
B00O B00P B00K 108.16(14) . . ?
B00M B00P B00N 108.49(14) . . ?
B00O B00P B00N 59.84(12) . . ?
B00K B00P B00N 107.74(14) . . ?
B00M B00P B00J 108.30(14) . . ?
B00O B00P B00J 107.39(14) . . ?
B00K B00P B00J 59.90(12) . . ?
B00N B00P B00J 59.50(11) . . ?
B00M B00P H17 120.0(13) . . ?
B00O B00P H17 122.1(13) . . ?
B00K B00P H17 120.7(12) . . ?
B00N B00P H17 123.2(12) . . ?
B00J B00P H17 122.6(13) . . ?
C10 B00Q B00L 104.11(13) . . ?
C10 B00Q B00N 104.16(14) . . ?
B00L B00Q B00N 60.54(11) . . ?
C10 B00Q B00H 58.99(10) . . ?
B00L B00Q B00H 59.47(11) . . ?
B00N B00Q B00H 108.21(13) . . ?
C10 B00Q B00O 58.29(11) . . ?
B00L B00Q B00O 108.29(14) . . ?
B00N B00Q B00O 60.00(12) . . ?
B00H B00Q B00O 108.30(13) . . ?
C10 B00Q H15 117.8(11) . . ?
B00L B00Q H15 127.7(11) . . ?
B00N B00Q H15 128.8(11) . . ?
B00H B00Q H15 117.8(11) . . ?
B00O B00Q H15 119.6(11) . . ?

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
C006 C001 C002 C10 -164.63(14) . . . . ?
C00C C001 C002 C10 16.2(2) . . . . ?
C006 C001 C002 B00K 52.3(2) . . . . ?
C00C C001 C002 B00K -126.80(17) . . . . ?
C006 C001 C002 B1 -23.5(2) . . . . ?
C00C C001 C002 B1 157.36(15) . . . . ?
C006 C001 C002 B00M 125.08(16) . . . . ?
C00C C001 C002 B00M -54.0(2) . . . . ?
C006 C001 C002 B00H -95.10(17) . . . . ?
C00C C001 C002 B00H 85.77(18) . . . . ?
C00C C001 C006 C007 -0.4(2) . . . . ?
C002 C001 C006 C007 -179.57(14) . . . . ?
C001 C006 C007 C004 0.0(3) . . . . ?
C00A C004 C007 C006 0.1(2) . . . . ?
C005 C004 C007 C006 178.06(14) . . . . ?
C00G C003 C008 C00F 0.3(2) . . . . ?
C009 C003 C008 C00F -179.14(15) . . . . ?
C007 C004 C00A C00C 0.1(2) . . . . ?
C005 C004 C00A C00C -177.85(14) . . . . ?
C001 C002 C10 B00O -145.80(14) . . . . ?
B00K C002 C10 B00O 1.37(18) . . . . ?
B1 C002 C10 B00O 68.65(16) . . . . ?
B00M C002 C10 B00O -38.53(14) . . . . ?
B00H C002 C10 B00O 108.24(15) . . . . ?
C001 C002 C10 B00Q 144.84(14) . . . . ?
B00K C002 C10 B00Q -67.99(17) . . . . ?
B1 C002 C10 B00Q -0.71(18) . . . . ?
B00M C002 C10 B00Q -107.88(16) . . . . ?
B00H C002 C10 B00Q 38.88(13) . . . . ?
C001 C002 C10 B00H 105.96(15) . . . . ?
B00K C002 C10 B00H -106.87(14) . . . . ?
B1 C002 C10 B00H -39.59(13) . . . . ?
B00M C002 C10 B00H -146.76(14) . . . . ?
C001 C002 C10 B00M -107.28(16) . . . . ?
B00K C002 C10 B00M 39.89(13) . . . . ?
B1 C002 C10 B00M 107.18(14) . . . . ?
B00H C002 C10 B00M 146.76(14) . . . . ?
C004 C00A C00C C001 -0.5(2) . . . . ?
C006 C001 C00C C00A 0.6(2) . . . . ?
C002 C001 C00C C00A 179.78(14) . . . . ?
C00F C00D C00E C00G 0.3(3) . . . . ?
C003 C008 C00F C00D 0.2(3) . . . . ?
C00E C00D C00F C008 -0.5(3) . . . . ?
C00D C00E C00G C003 0.3(3) . . . . ?
C008 C003 C00G C00E -0.6(3) . . . . ?
C009 C003 C00G C00E 178.93(15) . . . . ?
B00O C10 B00H C002 -103.19(15) . . . . ?
B00Q C10 B00H C002 -139.50(14) . . . . ?
B00M C10 B00H C002 -32.61(13) . . . . ?
C002 C10 B00H B00L 98.92(13) . . . . ?
B00O C10 B00H B00L -4.27(18) . . . . ?
B00Q C10 B00H B00L -40.58(13) . . . . ?
B00M C10 B00H B00L 66.31(17) . . . . ?
C002 C10 B00H B1 36.77(12) . . . . ?
B00O C10 B00H B1 -66.41(16) . . . . ?
B00Q C10 B00H B1 -102.72(14) . . . . ?
B00M C10 B00H B1 4.16(18) . . . . ?
C002 C10 B00H B00Q 139.50(14) . . . . ?
B00O C10 B00H B00Q 36.31(14) . . . . ?
B00M C10 B00H B00Q 106.89(16) . . . . ?
C001 C002 B00H C10 -109.53(15) . . . . ?
B00K C002 B00H C10 100.40(14) . . . . ?
B1 C002 B00H C10 136.91(13) . . . . ?
B00M C002 B00H C10 31.66(13) . . . . ?
C001 C002 B00H B00L 153.45(13) . . . . ?
C10 C002 B00H B00L -97.02(14) . . . . ?
B00K C002 B00H B00L 3.38(17) . . . . ?
B1 C002 B00H B00L 39.89(12) . . . . ?
B00M C002 B00H B00L -65.36(17) . . . . ?
C001 C002 B00H B1 113.56(15) . . . . ?
C10 C002 B00H B1 -136.91(13) . . . . ?
B00K C002 B00H B1 -36.51(13) . . . . ?
B00M C002 B00H B1 -105.25(15) . . . . ?
C001 C002 B00H B00Q -144.24(14) . . . . ?
C10 C002 B00H B00Q -34.71(12) . . . . ?
B00K C002 B00H B00Q 65.69(16) . . . . ?
B1 C002 B00H B00Q 102.20(14) . . . . ?
B00M C002 B00H B00Q -3.05(18) . . . . ?
C001 C002 B1 B00J 152.24(14) . . . . ?
C10 C002 B1 B00J -63.51(15) . . . . ?
B00K C002 B1 B00J 39.62(12) . . . . ?
B00M C002 B1 B00J 2.64(17) . . . . ?
B00H C002 B1 B00J -102.71(14) . . . . ?
C001 C002 B1 B00L -144.83(14) . . . . ?
C10 C002 B1 B00L -0.58(17) . . . . ?
B00K C002 B1 B00L 102.54(14) . . . . ?
B00M C002 B1 B00L 65.56(16) . . . . ?
B00H C002 B1 B00L -39.79(12) . . . . ?
C001 C002 B1 B00H -105.05(16) . . . . ?
C10 C002 B1 B00H 39.20(12) . . . . ?
B00K C002 B1 B00H 142.33(13) . . . . ?
B00M C002 B1 B00H 105.35(14) . . . . ?
C001 C002 B1 B00K 112.62(16) . . . . ?
C10 C002 B1 B00K -103.13(13) . . . . ?
B00M C002 B1 B00K -36.98(13) . . . . ?
B00H C002 B1 B00K -142.33(13) . . . . ?
C10 B00H B1 C002 -35.98(11) . . . . ?
B00L B00H B1 C002 -134.42(13) . . . . ?
B00Q B00H B1 C002 -96.39(14) . . . . ?
C10 B00H B1 B00J 61.27(16) . . . . ?
C002 B00H B1 B00J 97.25(14) . . . . ?
B00L B00H B1 B00J -37.17(13) . . . . ?
B00Q B00H B1 B00J 0.86(18) . . . . ?
C10 B00H B1 B00L 98.44(14) . . . . ?
C002 B00H B1 B00L 134.42(13) . . . . ?
B00Q B00H B1 B00L 38.03(13) . . . . ?
C10 B00H B1 B00K -2.64(17) . . . . ?
C002 B00H B1 B00K 33.35(12) . . . . ?
B00L B00H B1 B00K -101.07(15) . . . . ?
B00Q B00H B1 B00K -63.05(17) . . . . ?
C002 B1 B00J B00N 62.10(16) . . . . ?
B00L B1 B00J B00N -37.46(13) . . . . ?
B00H B1 B00J B00N -0.63(18) . . . . ?
B00K B1 B00J B00N 100.84(15) . . . . ?
C002 B1 B00J B00K -38.75(12) . . . . ?
B00L B1 B00J B00K -138.31(14) . . . . ?
B00H B1 B00J B00K -101.47(15) . . . . ?
C002 B1 B00J B00L 99.56(14) . . . . ?
B00H B1 B00J B00L 36.83(13) . . . . ?
B00K B1 B00J B00L 138.31(14) . . . . ?
C002 B1 B00J B00P -1.42(17) . . . . ?
B00L B1 B00J B00P -100.99(15) . . . . ?
B00H B1 B00J B00P -64.15(17) . . . . ?
B00K B1 B00J B00P 37.32(13) . . . . ?
C001 C002 B00K B00P 145.81(15) . . . . ?
C10 C002 B00K B00P 0.00(18) . . . . ?
B1 C002 B00K B00P -102.08(15) . . . . ?
B00M C002 B00K B00P 39.43(13) . . . . ?
B00H C002 B00K B00P -66.04(17) . . . . ?
C001 C002 B00K B00M 106.37(16) . . . . ?
C10 C002 B00K B00M -39.43(12) . . . . ?
B1 C002 B00K B00M -141.51(13) . . . . ?
B00H C002 B00K B00M -105.47(14) . . . . ?
C001 C002 B00K B00J -151.29(14) . . . . ?
C10 C002 B00K B00J 62.91(16) . . . . ?
B1 C002 B00K B00J -39.17(12) . . . . ?
B00M C002 B00K B00J 102.34(14) . . . . ?
B00H C002 B00K B00J -3.13(18) . . . . ?
C001 C002 B00K B1 -112.11(16) . . . . ?
C10 C002 B00K B1 102.08(13) . . . . ?
B00M C002 B00K B1 141.51(13) . . . . ?
B00H C002 B00K B1 36.04(13) . . . . ?
B1 B00J B00K C002 38.76(12) . . . . ?
B00N B00J B00K C002 -62.08(16) . . . . ?
B00L B00J B00K C002 1.58(17) . . . . ?
B00P B00J B00K C002 -99.16(14) . . . . ?
B1 B00J B00K B00P 137.92(14) . . . . ?
B00N B00J B00K B00P 37.08(13) . . . . ?
B00L B00J B00K B00P 100.74(15) . . . . ?
B1 B00J B00K B00M 101.06(14) . . . . ?
B00N B00J B00K B00M 0.22(18) . . . . ?
B00L B00J B00K B00M 63.87(17) . . . . ?
B00P B00J B00K B00M -36.86(13) . . . . ?
B00N B00J B00K B1 -100.84(14) . . . . ?
B00L B00J B00K B1 -37.19(13) . . . . ?
B00P B00J B00K B1 -137.92(14) . . . . ?
B00J B1 B00K C002 -134.85(13) . . . . ?
B00L B1 B00K C002 -97.24(14) . . . . ?
B00H B1 B00K C002 -33.91(12) . . . . ?
C002 B1 B00K B00P 97.02(14) . . . . ?
B00J B1 B00K B00P -37.83(14) . . . . ?
B00L B1 B00K B00P -0.22(19) . . . . ?
B00H B1 B00K B00P 63.11(17) . . . . ?
C002 B1 B00K B00M 34.41(12) . . . . ?
B00J B1 B00K B00M -100.44(14) . . . . ?
B00L B1 B00K B00M -62.83(17) . . . . ?
B00H B1 B00K B00M 0.50(18) . . . . ?
C002 B1 B00K B00J 134.85(13) . . . . ?
B00L B1 B00K B00J 37.61(13) . . . . ?
B00H B1 B00K B00J 100.94(14) . . . . ?
C10 B00H B00L B1 -97.80(14) . . . . ?
C002 B00H B00L B1 -39.04(12) . . . . ?
B00Q B00H B00L B1 -137.39(14) . . . . ?
C10 B00H B00L B00Q 39.59(12) . . . . ?
C002 B00H B00L B00Q 98.35(13) . . . . ?
B1 B00H B00L B00Q 137.39(14) . . . . ?
C10 B00H B00L B00J -60.92(16) . . . . ?
C002 B00H B00L B00J -2.16(17) . . . . ?
B1 B00H B00L B00J 36.88(13) . . . . ?
B00Q B00H B00L B00J -100.51(15) . . . . ?
C10 B00H B00L B00N 2.52(17) . . . . ?
C002 B00H B00L B00N 61.28(16) . . . . ?
B1 B00H B00L B00N 100.32(15) . . . . ?
B00Q B00H B00L B00N -37.07(13) . . . . ?
C002 B1 B00L B00H 39.88(12) . . . . ?
B00J B1 B00L B00H 138.76(14) . . . . ?
B00K B1 B00L B00H 101.23(15) . . . . ?
C002 B1 B00L B00Q 1.59(17) . . . . ?
B00J B1 B00L B00Q 100.46(15) . . . . ?
B00H B1 B00L B00Q -38.29(13) . . . . ?
B00K B1 B00L B00Q 62.93(17) . . . . ?
C002 B1 B00L B00J -98.88(14) . . . . ?
B00H B1 B00L B00J -138.76(14) . . . . ?
B00K B1 B00L B00J -37.53(13) . . . . ?
C002 B1 B00L B00N -61.61(16) . . . . ?
B00J B1 B00L B00N 37.27(13) . . . . ?
B00H B1 B00L B00N -101.49(15) . . . . ?
B00K B1 B00L B00N -0.26(18) . . . . ?
B1 B00J B00L B00H -37.02(13) . . . . ?
B00N B00J B00L B00H 101.15(15) . . . . ?
B00K B00J B00L B00H 0.39(18) . . . . ?
B00P B00J B00L B00H 63.35(17) . . . . ?
B00N B00J B00L B1 138.18(14) . . . . ?
B00K B00J B00L B1 37.41(13) . . . . ?
B00P B00J B00L B1 100.37(15) . . . . ?
B1 B00J B00L B00Q -100.98(15) . . . . ?
B00N B00J B00L B00Q 37.20(13) . . . . ?
B00K B00J B00L B00Q -63.57(17) . . . . ?
B00P B00J B00L B00Q -0.61(18) . . . . ?
B1 B00J B00L B00N -138.18(14) . . . . ?
B00K B00J B00L B00N -100.77(15) . . . . ?
B00P B00J B00L B00N -37.81(13) . . . . ?
B00O C10 B00M C002 139.63(14) . . . . ?
B00Q C10 B00M C002 103.56(15) . . . . ?
B00H C10 B00M C002 32.71(13) . . . . ?
C002 C10 B00M B00P -98.95(14) . . . . ?
B00O C10 B00M B00P 40.68(13) . . . . ?
B00Q C10 B00M B00P 4.61(18) . . . . ?
B00H C10 B00M B00P -66.24(17) . . . . ?
C002 C10 B00M B00O -139.63(14) . . . . ?
B00Q C10 B00M B00O -36.07(14) . . . . ?
B00H C10 B00M B00O -106.91(16) . . . . ?
C002 C10 B00M B00K -36.57(12) . . . . ?
B00O C10 B00M B00K 103.05(15) . . . . ?
B00Q C10 B00M B00K 66.99(16) . . . . ?
B00H C10 B00M B00K -3.86(18) . . . . ?
C001 C002 B00M C10 109.22(15) . . . . ?
B00K C002 B00M C10 -137.02(14) . . . . ?
B1 C002 B00M C10 -99.75(14) . . . . ?
B00H C002 B00M C10 -31.56(13) . . . . ?
C001 C002 B00M B00P -153.76(13) . . . . ?
C10 C002 B00M B00P 97.01(14) . . . . ?
B00K C002 B00M B00P -40.01(13) . . . . ?
B1 C002 B00M B00P -2.74(17) . . . . ?
B00H C002 B00M B00P 65.46(17) . . . . ?
C001 C002 B00M B00O 143.81(14) . . . . ?
C10 C002 B00M B00O 34.58(13) . . . . ?
B00K C002 B00M B00O -102.44(15) . . . . ?
B1 C002 B00M B00O -65.17(17) . . . . ?
B00H C002 B00M B00O 3.02(19) . . . . ?
C001 C002 B00M B00K -113.75(15) . . . . ?
C10 C002 B00M B00K 137.02(14) . . . . ?
B1 C002 B00M B00K 37.27(13) . . . . ?
B00H C002 B00M B00K 105.47(15) . . . . ?
C002 B00K B00M C10 35.88(11) . . . . ?
B00P B00K B00M C10 -98.54(14) . . . . ?
B00J B00K B00M C10 -61.08(16) . . . . ?
B1 B00K B00M C10 1.85(17) . . . . ?
B00P B00K B00M C002 -134.42(14) . . . . ?
B00J B00K B00M C002 -96.96(14) . . . . ?
B1 B00K B00M C002 -34.03(12) . . . . ?
C002 B00K B00M B00P 134.42(14) . . . . ?
B00J B00K B00M B00P 37.46(13) . . . . ?
B1 B00K B00M B00P 100.39(15) . . . . ?
C002 B00K B00M B00O 96.22(14) . . . . ?
B00P B00K B00M B00O -38.20(13) . . . . ?
B00J B00K B00M B00O -0.74(18) . . . . ?
B1 B00K B00M B00O 62.18(17) . . . . ?
B1 B00J B00N B00Q 0.16(18) . . . . ?
B00K B00J B00N B00Q 63.86(17) . . . . ?
B00L B00J B00N B00Q -37.11(13) . . . . ?
B00P B00J B00N B00Q 100.67(15) . . . . ?
B1 B00J B00N B00O -63.32(17) . . . . ?
B00K B00J B00N B00O 0.38(18) . . . . ?
B00L B00J B00N B00O -100.59(15) . . . . ?
B00P B00J B00N B00O 37.20(13) . . . . ?
B1 B00J B00N B00L 37.27(13) . . . . ?
B00K B00J B00N B00L 100.97(15) . . . . ?
B00P B00J B00N B00L 137.78(15) . . . . ?
B1 B00J B00N B00P -100.51(15) . . . . ?
B00K B00J B00N B00P -36.81(13) . . . . ?
B00L B00J B00N B00P -137.78(15) . . . . ?
B00H B00L B00N B00Q 37.36(13) . . . . ?
B1 B00L B00N B00Q 100.99(15) . . . . ?
B00J B00L B00N B00Q 138.23(14) . . . . ?
B00H B00L B00N B00O -0.24(18) . . . . ?
B1 B00L B00N B00O 63.39(17) . . . . ?
B00Q B00L B00N B00O -37.59(13) . . . . ?
B00J B00L B00N B00O 100.64(15) . . . . ?
B00H B00L B00N B00J -100.87(15) . . . . ?
B1 B00L B00N B00J -37.25(13) . . . . ?
B00Q B00L B00N B00J -138.23(14) . . . . ?
B00H B00L B00N B00P -62.99(18) . . . . ?
B1 B00L B00N B00P 0.64(19) . . . . ?
B00Q B00L B00N B00P -100.35(15) . . . . ?
B00J B00L B00N B00P 37.88(14) . . . . ?
C002 C10 B00O B00P -2.09(18) . . . . ?
B00Q C10 B00O B00P 103.16(15) . . . . ?
B00H C10 B00O B00P 67.00(17) . . . . ?
B00M C10 B00O B00P -40.39(14) . . . . ?
C002 C10 B00O B00M 38.30(13) . . . . ?
B00Q C10 B00O B00M 143.54(15) . . . . ?
B00H C10 B00O B00M 107.38(15) . . . . ?
C002 C10 B00O B00N -64.96(16) . . . . ?
B00Q C10 B00O B00N 40.29(13) . . . . ?
B00H C10 B00O B00N 4.13(18) . . . . ?
B00M C10 B00O B00N -103.26(15) . . . . ?
C002 C10 B00O B00Q -105.24(15) . . . . ?
B00H C10 B00O B00Q -36.16(13) . . . . ?
B00M C10 B00O B00Q -143.54(15) . . . . ?
C002 B00M B00O C10 -34.03(12) . . . . ?
B00P B00M B00O C10 -133.16(15) . . . . ?
B00K B00M B00O C10 -94.84(14) . . . . ?
C10 B00M B00O B00P 133.16(15) . . . . ?
C002 B00M B00O B00P 99.14(15) . . . . ?
B00K B00M B00O B00P 38.32(13) . . . . ?
C10 B00M B00O B00N 95.82(15) . . . . ?
C002 B00M B00O B00N 61.80(17) . . . . ?
B00P B00M B00O B00N -37.34(13) . . . . ?
B00K B00M B00O B00N 0.98(18) . . . . ?
C10 B00M B00O B00Q 32.31(13) . . . . ?
C002 B00M B00O B00Q -1.72(19) . . . . ?
B00P B00M B00O B00Q -100.85(16) . . . . ?
B00K B00M B00O B00Q -62.53(18) . . . . ?
B00Q B00N B00O C10 -39.56(12) . . . . ?
B00J B00N B00O C10 61.07(16) . . . . ?
B00L B00N B00O C10 -2.18(17) . . . . ?
B00P B00N B00O C10 98.67(14) . . . . ?
B00Q B00N B00O B00P -138.23(14) . . . . ?
B00J B00N B00O B00P -37.61(13) . . . . ?
B00L B00N B00O B00P -100.85(15) . . . . ?
B00Q B00N B00O B00M -101.47(15) . . . . ?
B00J B00N B00O B00M -0.84(18) . . . . ?
B00L B00N B00O B00M -64.09(17) . . . . ?
B00P B00N B00O B00M 36.76(13) . . . . ?
B00J B00N B00O B00Q 100.62(14) . . . . ?
B00L B00N B00O B00Q 37.38(13) . . . . ?
B00P B00N B00O B00Q 138.23(14) . . . . ?
C10 B00M B00P B00O -39.60(12) . . . . ?
C002 B00M B00P B00O -98.37(14) . . . . ?
B00K B00M B00P B00O -137.31(14) . . . . ?
C10 B00M B00P B00K 97.71(14) . . . . ?
C002 B00M B00P B00K 38.94(12) . . . . ?
B00O B00M B00P B00K 137.31(14) . . . . ?
C10 B00M B00P B00N -2.63(18) . . . . ?
C002 B00M B00P B00N -61.40(17) . . . . ?
B00O B00M B00P B00N 36.97(13) . . . . ?
B00K B00M B00P B00N -100.34(15) . . . . ?
C10 B00M B00P B00J 60.43(17) . . . . ?
C002 B00M B00P B00J 1.66(17) . . . . ?
B00O B00M B00P B00J 100.03(15) . . . . ?
B00K B00M B00P B00J -37.28(13) . . . . ?
C10 B00O B00P B00M 40.34(13) . . . . ?
B00N B00O B00P B00M 138.73(14) . . . . ?
B00Q B00O B00P B00M 101.32(15) . . . . ?
C10 B00O B00P B00K 2.00(19) . . . . ?
B00M B00O B00P B00K -38.34(14) . . . . ?
B00N B00O B00P B00K 100.39(15) . . . . ?
B00Q B00O B00P B00K 62.99(18) . . . . ?
C10 B00O B00P B00N -98.39(15) . . . . ?
B00M B00O B00P B00N -138.73(14) . . . . ?
B00Q B00O B00P B00N -37.40(13) . . . . ?
C10 B00O B00P B00J -61.23(17) . . . . ?
B00M B00O B00P B00J -101.57(15) . . . . ?
B00N B00O B00P B00J 37.15(13) . . . . ?
B00Q B00O B00P B00J -0.25(19) . . . . ?
C002 B00K B00P B00M -39.63(12) . . . . ?
B00J B00K B00P B00M -138.35(14) . . . . ?
B1 B00K B00P B00M -100.99(14) . . . . ?
C002 B00K B00P B00O -1.27(19) . . . . ?
B00M B00K B00P B00O 38.36(14) . . . . ?
B00J B00K B00P B00O -99.99(15) . . . . ?
B1 B00K B00P B00O -62.63(18) . . . . ?
C002 B00K B00P B00N 61.97(18) . . . . ?
B00M B00K B00P B00N 101.60(16) . . . . ?
B00J B00K B00P B00N -36.75(13) . . . . ?
B1 B00K B00P B00N 0.61(19) . . . . ?
C002 B00K B00P B00J 98.72(15) . . . . ?
B00M B00K B00P B00J 138.35(14) . . . . ?
B1 B00K B00P B00J 37.36(13) . . . . ?
B00Q B00N B00P B00M 0.11(19) . . . . ?
B00O B00N B00P B00M -37.22(13) . . . . ?
B00J B00N B00P B00M 100.80(15) . . . . ?
B00L B00N B00P B00M 63.11(18) . . . . ?
B00Q B00N B00P B00O 37.33(13) . . . . ?
B00J B00N B00P B00O 138.02(14) . . . . ?
B00L B00N B00P B00O 100.33(15) . . . . ?
B00Q B00N B00P B00K -63.77(17) . . . . ?
B00O B00N B00P B00K -101.10(15) . . . . ?
B00J B00N B00P B00K 36.92(13) . . . . ?
B00L B00N B00P B00K -0.77(19) . . . . ?
B00Q B00N B00P B00J -100.69(14) . . . . ?
B00O B00N B00P B00J -138.02(14) . . . . ?
B00L B00N B00P B00J -37.69(13) . . . . ?
B1 B00J B00P B00M -0.16(18) . . . . ?
B00N B00J B00P B00M -101.12(15) . . . . ?
B00K B00J B00P B00M 37.48(13) . . . . ?
B00L B00J B00P B00M -63.29(17) . . . . ?
B1 B00J B00P B00O 63.65(17) . . . . ?
B00N B00J B00P B00O -37.30(13) . . . . ?
B00K B00J B00P B00O 101.30(15) . . . . ?
B00L B00J B00P B00O 0.53(18) . . . . ?
B1 B00J B00P B00K -37.65(13) . . . . ?
B00N B00J B00P B00K -138.60(14) . . . . ?
B00L B00J B00P B00K -100.77(14) . . . . ?
B1 B00J B00P B00N 100.95(15) . . . . ?
B00K B00J B00P B00N 138.60(14) . . . . ?
B00L B00J B00P B00N 37.83(13) . . . . ?
C002 C10 B00Q B00L 1.66(18) . . . . ?
B00O C10 B00Q B00L -103.00(14) . . . . ?
B00H C10 B00Q B00L 40.33(12) . . . . ?
B00M C10 B00Q B00L -67.18(17) . . . . ?
C002 C10 B00Q B00N 64.30(16) . . . . ?
B00O C10 B00Q B00N -40.37(13) . . . . ?
B00H C10 B00Q B00N 102.97(14) . . . . ?
B00M C10 B00Q B00N -4.55(18) . . . . ?
C002 C10 B00Q B00H -38.67(13) . . . . ?
B00O C10 B00Q B00H -143.33(14) . . . . ?
B00M C10 B00Q B00H -107.51(15) . . . . ?
C002 C10 B00Q B00O 104.66(15) . . . . ?
B00H C10 B00Q B00O 143.33(14) . . . . ?
B00M C10 B00Q B00O 35.82(14) . . . . ?
B00H B00L B00Q C10 -40.09(12) . . . . ?
B1 B00L B00Q C10 -1.95(17) . . . . ?
B00J B00L B00Q C10 61.26(16) . . . . ?
B00N B00L B00Q C10 98.49(14) . . . . ?
B00H B00L B00Q B00N -138.58(14) . . . . ?
B1 B00L B00Q B00N -100.44(15) . . . . ?
B00J B00L B00Q B00N -37.23(13) . . . . ?
B1 B00L B00Q B00H 38.14(13) . . . . ?
B00J B00L B00Q B00H 101.35(14) . . . . ?
B00N B00L B00Q B00H 138.58(14) . . . . ?
B00H B00L B00Q B00O -100.90(15) . . . . ?
B1 B00L B00Q B00O -62.76(17) . . . . ?
B00J B00L B00Q B00O 0.45(18) . . . . ?
B00N B00L B00Q B00O 37.68(13) . . . . ?
B00O B00N B00Q C10 39.51(12) . . . . ?
B00J B00N B00Q C10 -61.18(16) . . . . ?
B00L B00N B00Q C10 -98.41(14) . . . . ?
B00P B00N B00Q C10 2.50(17) . . . . ?
B00O B00N B00Q B00L 137.92(14) . . . . ?
B00J B00N B00Q B00L 37.23(13) . . . . ?
B00P B00N B00Q B00L 100.91(15) . . . . ?
B00O B00N B00Q B00H 101.06(15) . . . . ?
B00J B00N B00Q B00H 0.37(18) . . . . ?
B00L B00N B00Q B00H -36.86(13) . . . . ?
B00P B00N B00Q B00H 64.05(17) . . . . ?
B00J B00N B00Q B00O -100.69(14) . . . . ?
B00L B00N B00Q B00O -137.92(14) . . . . ?
B00P B00N B00Q B00O -37.01(13) . . . . ?
C002 B00H B00Q C10 34.13(12) . . . . ?
B00L B00H B00Q C10 133.22(14) . . . . ?
B1 B00H B00Q C10 95.13(14) . . . . ?
C10 B00H B00Q B00L -133.22(14) . . . . ?
C002 B00H B00Q B00L -99.09(14) . . . . ?
B1 B00H B00Q B00L -38.09(13) . . . . ?
C10 B00H B00Q B00N -95.89(15) . . . . ?
C002 B00H B00Q B00N -61.76(16) . . . . ?
B00L B00H B00Q B00N 37.33(13) . . . . ?
B1 B00H B00Q B00N -0.76(18) . . . . ?
C10 B00H B00Q B00O -32.35(13) . . . . ?
C002 B00H B00Q B00O 1.78(18) . . . . ?
B00L B00H B00Q B00O 100.87(15) . . . . ?
B1 B00H B00Q B00O 62.78(18) . . . . ?
B00P B00O B00Q C10 -95.72(14) . . . . ?
B00M B00O B00Q C10 -32.66(13) . . . . ?
B00N B00O B00Q C10 -133.52(14) . . . . ?
C10 B00O B00Q B00L 95.60(14) . . . . ?
B00P B00O B00Q B00L -0.12(19) . . . . ?
B00M B00O B00Q B00L 62.94(19) . . . . ?
B00N B00O B00Q B00L -37.92(13) . . . . ?
C10 B00O B00Q B00N 133.52(14) . . . . ?
B00P B00O B00Q B00N 37.79(14) . . . . ?
B00M B00O B00Q B00N 100.85(16) . . . . ?
C10 B00O B00Q B00H 32.62(13) . . . . ?
B00P B00O B00Q B00H -63.10(18) . . . . ?
B00M B00O B00Q B00H 0.0(2) . . . . ?
B00N B00O B00Q B00H -100.90(15) . . . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_ydkr_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1583946'
_audit_update_record             
;
2017-11-04 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H22 B10 O'
_chemical_formula_weight         350.44

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   7.0713(12)
_cell_length_b                   10.2615(16)
_cell_length_c                   14.668(3)
_cell_angle_alpha                109.044(8)
_cell_angle_beta                 93.259(7)
_cell_angle_gamma                104.545(7)
_cell_volume                     962.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    3989
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.37

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-F'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9234
_diffrn_reflns_av_unetI/netI     0.1842
_diffrn_reflns_av_R_equivalents  0.1364
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.008
_diffrn_reflns_theta_max         27.451
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4288
_reflns_number_gt                2103
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0925P)²+0.1307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4288
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1923
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2415
_refine_ls_wR_factor_gt          0.1952
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
O001 O -0.3422(3) 0.1420(3) 0.05536(17) 0.0342(7) Uani 1 1 d . . . . .
C002 C -0.0443(5) 0.2025(4) 0.2811(3) 0.0319(9) Uani 1 1 d . . . . .
H1 H -0.0646 0.2078 0.3455 0.038 Uiso 1 1 calc R U . . .
C003 C 0.9062(5) 0.2857(4) 0.5989(2) 0.0290(8) Uani 1 1 d . . . . .
C004 C 0.0150(5) 0.1890(4) 0.0931(3) 0.0330(9) Uani 1 1 d . . . . .
H2 H 0.0348 0.1847 0.0288 0.040 Uiso 1 1 calc R U . . .
C005 C -0.1745(5) 0.1707(4) 0.1183(3) 0.0310(9) Uani 1 1 d . . . . .
C006 C 0.7907(5) 0.1504(4) 0.5354(3) 0.0335(9) Uani 1 1 d . . . . .
H5 H 0.8138 0.0656 0.5407 0.040 Uiso 1 1 calc R U . . .
C007 C 0.1473(5) 0.2181(4) 0.2558(3) 0.0311(9) Uani 1 1 d . . . . .
C008 C 0.1745(5) 0.2135(4) 0.1621(3) 0.0344(9) Uani 1 1 d . . . . .
H3 H 0.3037 0.2273 0.1450 0.041 Uiso 1 1 calc R U . . .
C009 C 0.4463(5) 0.2509(4) 0.3860(3) 0.0316(9) Uani 1 1 d . . . . .
C00A C 0.6440(5) 0.1401(4) 0.4656(3) 0.0327(9) Uani 1 1 d . . . . .
H6 H 0.5674 0.0478 0.4226 0.039 Uiso 1 1 calc R U . . .
C00B C 0.8715(5) 0.4084(4) 0.5891(3) 0.0338(9) Uani 1 1 d . . . . .
H7 H 0.9509 0.5007 0.6309 0.041 Uiso 1 1 calc R U . . .
C00C C -0.2019(5) 0.1796(4) 0.2128(3) 0.0316(9) Uani 1 1 d . . . . .
H4 H -0.3306 0.1698 0.2304 0.038 Uiso 1 1 calc R U . . .
C00D C 0.7231(5) 0.3976(4) 0.5196(3) 0.0353(9) Uani 1 1 d . . . . .
H8 H 0.7008 0.4826 0.5143 0.042 Uiso 1 1 calc R U . . .
C00E C 0.6051(5) 0.2634(4) 0.4568(3) 0.0309(9) Uani 1 1 d . . . . .
C00F C -0.3206(6) 0.1392(4) -0.0415(3) 0.0385(10) Uani 1 1 d . . . . .
H9 H -0.2400 0.2336 -0.0389 0.058 Uiso 1 1 calc R U . . .
H10 H -0.4512 0.1162 -0.0791 0.058 Uiso 1 1 calc R U . . .
H11 H -0.2558 0.0658 -0.0730 0.058 Uiso 1 1 calc R U . . .
C00G C 1.0996(5) 0.4291(4) 0.7823(3) 0.0314(9) Uani 1 1 d . . . . .
H17 H 1.016(5) 0.492(4) 0.784(3) 0.049(11) Uiso 1 1 d . . . . .
C00H C 1.0616(5) 0.2948(4) 0.6772(2) 0.0289(9) Uani 1 1 d . . . . .
C00I C 0.3117(5) 0.2375(4) 0.3269(3) 0.0319(9) Uani 1 1 d . . . . .
B00J B 1.0980(6) 0.1475(5) 0.6988(3) 0.0308(10) Uani 1 1 d . . . . .
H21 H 1.003(5) 0.043(4) 0.652(3) 0.051(11) Uiso 1 1 d . . . . .
B00K B 1.2804(6) 0.2561(5) 0.6539(3) 0.0310(10) Uani 1 1 d . . . . .
H16 H 1.298(4) 0.222(3) 0.578(2) 0.025(8) Uiso 1 1 d . . . . .
B00L B 1.3467(6) 0.1996(5) 0.7510(3) 0.0346(11) Uani 1 1 d . . . . .
H14 H 1.442(5) 0.128(3) 0.735(2) 0.035(9) Uiso 1 1 d . . . . .
B00M B 1.3374(7) 0.4918(5) 0.8357(3) 0.0359(11) Uani 1 1 d . . . . .
H12 H 1.402(5) 0.608(3) 0.878(2) 0.027(9) Uiso 1 1 d . . . . .
B00N B 1.1549(6) 0.3830(5) 0.8802(3) 0.0330(10) Uani 1 1 d . . . . .
H20 H 1.102(5) 0.436(4) 0.952(2) 0.040(10) Uiso 1 1 d . . . . .
B00O B 1.4593(6) 0.3790(5) 0.7556(3) 0.0346(11) Uani 1 1 d . . . . .
H13 H 1.612(5) 0.418(3) 0.748(2) 0.032(9) Uiso 1 1 d . . . . .
B00P B 1.1603(6) 0.2024(5) 0.8269(3) 0.0336(11) Uani 1 1 d . . . . .
H0 H 1.116(5) 0.131(4) 0.864(2) 0.036(10) Uiso 1 1 d . . . . .
B00Q B 1.2755(6) 0.4376(5) 0.7078(3) 0.0336(11) Uani 1 1 d . . . . .
H19 H 1.288(4) 0.513(3) 0.666(2) 0.025(9) Uiso 1 1 d . . . . .
B00R B 0.9769(6) 0.2601(5) 0.7787(3) 0.0300(10) Uani 1 1 d . . . . .
H18 H 0.818(5) 0.236(3) 0.783(2) 0.023(8) Uiso 1 1 d . . . . .
B00S B 1.3860(7) 0.3465(5) 0.8629(3) 0.0348(11) Uani 1 1 d . . . . .
H15 H 1.488(5) 0.366(3) 0.929(2) 0.026(9) Uiso 1 1 d . . . . .


_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
O001 C005 1.367(4) . ?
O001 C00F 1.429(4) . ?
C002 C00C 1.374(5) . ?
C002 C007 1.409(5) . ?
C002 H1 0.9500 . ?
C003 C00B 1.391(5) . ?
C003 C006 1.401(5) . ?
C003 C00H 1.507(5) . ?
C004 C008 1.386(5) . ?
C004 C005 1.394(5) . ?
C004 H2 0.9500 . ?
C005 C00C 1.387(5) . ?
C006 C00A 1.375(5) . ?
C006 H5 0.9500 . ?
C007 C008 1.386(5) . ?
C007 C00I 1.446(5) . ?
C008 H3 0.9500 . ?
C009 C00I 1.199(5) . ?
C009 C00E 1.437(5) . ?
C00A C00E 1.404(5) . ?
C00A H6 0.9500 . ?
C00B C00D 1.379(5) . ?
C00B H7 0.9500 . ?
C00C H4 0.9500 . ?
C00D C00E 1.396(5) . ?
C00D H8 0.9500 . ?
C00F H9 0.9800 . ?
C00F H10 0.9800 . ?
C00F H11 0.9800 . ?
C00G C00H 1.651(5) . ?
C00G B00M 1.683(6) . ?
C00G B00N 1.706(6) . ?
C00G B00Q 1.707(6) . ?
C00G B00R 1.715(5) . ?
C00G H17 0.97(4) . ?
C00H B00K 1.717(5) . ?
C00H B00J 1.717(5) . ?
C00H B00Q 1.737(5) . ?
C00H B00R 1.743(5) . ?
B00J B00L 1.753(6) . ?
B00J B00P 1.770(6) . ?
B00J B00R 1.780(6) . ?
B00J B00K 1.786(6) . ?
B00J H21 1.08(4) . ?
B00K B00Q 1.780(6) . ?
B00K B00O 1.781(6) . ?
B00K B00L 1.784(6) . ?
B00K H16 1.08(3) . ?
B00L B00P 1.773(6) . ?
B00L B00S 1.779(6) . ?
B00L B00O 1.790(7) . ?
B00L H14 1.10(3) . ?
B00M B00Q 1.769(6) . ?
B00M B00S 1.769(6) . ?
B00M B00N 1.784(7) . ?
B00M B00O 1.787(6) . ?
B00M H12 1.11(3) . ?
B00N B00P 1.772(6) . ?
B00N B00R 1.776(6) . ?
B00N B00S 1.780(6) . ?
B00N H20 1.14(3) . ?
B00O B00Q 1.763(6) . ?
B00O B00S 1.790(6) . ?
B00O H13 1.08(3) . ?
B00P B00R 1.758(6) . ?
B00P B00S 1.795(7) . ?
B00P H0 1.05(3) . ?
B00Q H19 1.13(3) . ?
B00R H18 1.09(3) . ?
B00S H15 1.11(3) . ?

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
C005 O001 C00F 117.7(3) . . ?
C00C C002 C007 120.2(3) . . ?
C00C C002 H1 119.9 . . ?
C007 C002 H1 119.9 . . ?
C00B C003 C006 119.0(3) . . ?
C00B C003 C00H 121.7(3) . . ?
C006 C003 C00H 119.3(3) . . ?
C008 C004 C005 119.9(3) . . ?
C008 C004 H2 120.1 . . ?
C005 C004 H2 120.1 . . ?
O001 C005 C00C 115.6(3) . . ?
O001 C005 C004 124.6(3) . . ?
C00C C005 C004 119.8(3) . . ?
C00A C006 C003 120.0(3) . . ?
C00A C006 H5 120.0 . . ?
C003 C006 H5 120.0 . . ?
C008 C007 C002 119.0(3) . . ?
C008 C007 C00I 121.0(3) . . ?
C002 C007 C00I 120.0(3) . . ?
C007 C008 C004 120.7(3) . . ?
C007 C008 H3 119.7 . . ?
C004 C008 H3 119.7 . . ?
C00I C009 C00E 178.6(4) . . ?
C006 C00A C00E 121.3(4) . . ?
C006 C00A H6 119.4 . . ?
C00E C00A H6 119.4 . . ?
C00D C00B C003 120.7(3) . . ?
C00D C00B H7 119.6 . . ?
C003 C00B H7 119.6 . . ?
C002 C00C C005 120.5(3) . . ?
C002 C00C H4 119.8 . . ?
C005 C00C H4 119.8 . . ?
C00B C00D C00E 120.8(3) . . ?
C00B C00D H8 119.6 . . ?
C00E C00D H8 119.6 . . ?
C00D C00E C00A 118.1(3) . . ?
C00D C00E C009 121.3(3) . . ?
C00A C00E C009 120.6(3) . . ?
O001 C00F H9 109.5 . . ?
O001 C00F H10 109.5 . . ?
H9 C00F H10 109.5 . . ?
O001 C00F H11 109.5 . . ?
H9 C00F H11 109.5 . . ?
H10 C00F H11 109.5 . . ?
C00H C00G B00M 113.0(3) . . ?
C00H C00G B00N 113.0(3) . . ?
B00M C00G B00N 63.5(2) . . ?
C00H C00G B00Q 62.3(2) . . ?
B00M C00G B00Q 62.9(2) . . ?
B00N C00G B00Q 115.9(3) . . ?
C00H C00G B00R 62.3(2) . . ?
B00M C00G B00R 115.6(3) . . ?
B00N C00G B00R 62.6(2) . . ?
B00Q C00G B00R 115.9(3) . . ?
C00H C00G H17 114(2) . . ?
B00M C00G H17 123(2) . . ?
B00N C00G H17 122(2) . . ?
B00Q C00G H17 115(2) . . ?
B00R C00G H17 115(2) . . ?
C003 C00H C00G 117.0(3) . . ?
C003 C00H B00K 123.3(3) . . ?
C00G C00H B00K 109.4(3) . . ?
C003 C00H B00J 123.7(3) . . ?
C00G C00H B00J 109.0(3) . . ?
B00K C00H B00J 62.7(2) . . ?
C003 C00H B00Q 116.9(3) . . ?
C00G C00H B00Q 60.4(2) . . ?
B00K C00H B00Q 62.0(2) . . ?
B00J C00H B00Q 113.1(3) . . ?
C003 C00H B00R 116.3(3) . . ?
C00G C00H B00R 60.6(2) . . ?
B00K C00H B00R 113.7(3) . . ?
B00J C00H B00R 61.9(2) . . ?
B00Q C00H B00R 112.9(3) . . ?
C009 C00I C007 178.7(4) . . ?
C00H B00J B00L 105.4(3) . . ?
C00H B00J B00P 105.7(3) . . ?
B00L B00J B00P 60.4(2) . . ?
C00H B00J B00R 59.8(2) . . ?
B00L B00J B00R 107.9(3) . . ?
B00P B00J B00R 59.4(2) . . ?
C00H B00J B00K 58.7(2) . . ?
B00L B00J B00K 60.5(2) . . ?
B00P B00J B00K 109.0(3) . . ?
B00R B00J B00K 108.7(3) . . ?
C00H B00J H21 117.1(19) . . ?
B00L B00J H21 130.1(19) . . ?
B00P B00J H21 125(2) . . ?
B00R B00J H21 115(2) . . ?
B00K B00J H21 122(2) . . ?
C00H B00K B00Q 59.5(2) . . ?
C00H B00K B00O 105.4(3) . . ?
B00Q B00K B00O 59.4(2) . . ?
C00H B00K B00L 104.1(3) . . ?
B00Q B00K B00L 107.0(3) . . ?
B00O B00K B00L 60.3(2) . . ?
C00H B00K B00J 58.7(2) . . ?
B00Q B00K B00J 107.8(3) . . ?
B00O B00K B00J 107.5(3) . . ?
B00L B00K B00J 58.8(2) . . ?
C00H B00K H16 114.7(16) . . ?
B00Q B00K H16 115.9(16) . . ?
B00O B00K H16 127.9(17) . . ?
B00L B00K H16 132.3(15) . . ?
B00J B00K H16 121.1(17) . . ?
B00J B00L B00P 60.3(3) . . ?
B00J B00L B00S 108.9(3) . . ?
B00P B00L B00S 60.7(3) . . ?
B00J B00L B00K 60.7(2) . . ?
B00P B00L B00K 109.0(3) . . ?
B00S B00L B00K 108.4(3) . . ?
B00J B00L B00O 108.6(3) . . ?
B00P B00L B00O 109.0(3) . . ?
B00S B00L B00O 60.2(3) . . ?
B00K B00L B00O 59.8(2) . . ?
B00J B00L H14 123.7(18) . . ?
B00P B00L H14 128.2(18) . . ?
B00S B00L H14 122.7(17) . . ?
B00K B00L H14 115.7(17) . . ?
B00O B00L H14 115.2(18) . . ?
C00G B00M B00Q 59.2(2) . . ?
C00G B00M B00S 104.6(3) . . ?
B00Q B00M B00S 108.2(3) . . ?
C00G B00M B00N 58.9(2) . . ?
B00Q B00M B00N 109.0(3) . . ?
B00S B00M B00N 60.1(2) . . ?
C00G B00M B00O 104.4(3) . . ?
B00Q B00M B00O 59.5(2) . . ?
B00S B00M B00O 60.4(2) . . ?
B00N B00M B00O 108.6(3) . . ?
C00G B00M H12 119.8(16) . . ?
B00Q B00M H12 118.0(16) . . ?
B00S B00M H12 127.2(15) . . ?
B00N B00M H12 120.6(16) . . ?
B00O B00M H12 125.4(17) . . ?
C00G B00N B00P 103.7(3) . . ?
C00G B00N B00R 59.0(2) . . ?
B00P B00N B00R 59.4(2) . . ?
C00G B00N B00S 103.2(3) . . ?
B00P B00N B00S 60.7(2) . . ?
B00R B00N B00S 108.0(3) . . ?
C00G B00N B00M 57.6(2) . . ?
B00P B00N B00M 107.9(3) . . ?
B00R B00N B00M 107.7(3) . . ?
B00S B00N B00M 59.5(3) . . ?
C00G B00N H20 118.2(16) . . ?
B00P B00N H20 128.5(18) . . ?
B00R B00N H20 118.9(17) . . ?
B00S B00N H20 128.5(17) . . ?
B00M B00N H20 119.0(18) . . ?
B00Q B00O B00K 60.3(2) . . ?
B00Q B00O B00M 59.8(2) . . ?
B00K B00O B00M 107.7(3) . . ?
B00Q B00O B00L 107.5(3) . . ?
B00K B00O B00L 60.0(2) . . ?
B00M B00O B00L 106.5(3) . . ?
B00Q B00O B00S 107.6(3) . . ?
B00K B00O B00S 108.0(3) . . ?
B00M B00O B00S 59.3(2) . . ?
B00L B00O B00S 59.6(3) . . ?
B00Q B00O H13 120.7(17) . . ?
B00K B00O H13 121.5(18) . . ?
B00M B00O H13 121.8(18) . . ?
B00L B00O H13 123.5(17) . . ?
B00S B00O H13 122.6(17) . . ?
B00R B00P B00J 60.6(2) . . ?
B00R B00P B00N 60.4(2) . . ?
B00J B00P B00N 108.6(3) . . ?
B00R B00P B00L 108.1(3) . . ?
B00J B00P B00L 59.3(2) . . ?
B00N B00P B00L 108.0(3) . . ?
B00R B00P B00S 108.1(3) . . ?
B00J B00P B00S 107.4(3) . . ?
B00N B00P B00S 59.9(2) . . ?
B00L B00P B00S 59.8(3) . . ?
B00R B00P H0 117.8(19) . . ?
B00J B00P H0 121.5(19) . . ?
B00N B00P H0 119.5(19) . . ?
B00L B00P H0 125.4(19) . . ?
B00S B00P H0 124.3(19) . . ?
C00G B00Q C00H 57.3(2) . . ?
C00G B00Q B00O 104.5(3) . . ?
C00H B00Q B00O 105.3(3) . . ?
C00G B00Q B00M 57.9(2) . . ?
C00H B00Q B00M 105.0(3) . . ?
B00O B00Q B00M 60.8(2) . . ?
C00G B00Q B00K 104.1(3) . . ?
C00H B00Q B00K 58.4(2) . . ?
B00O B00Q B00K 60.4(2) . . ?
B00M B00Q B00K 108.6(3) . . ?
C00G B00Q H19 119.5(16) . . ?
C00H B00Q H19 117.5(16) . . ?
B00O B00Q H19 130.1(16) . . ?
B00M B00Q H19 124.7(16) . . ?
B00K B00Q H19 123.1(16) . . ?
C00G B00R C00H 57.0(2) . . ?
C00G B00R B00P 104.0(3) . . ?
C00H B00R B00P 105.1(3) . . ?
C00G B00R B00N 58.5(2) . . ?
C00H B00R B00N 105.3(3) . . ?
B00P B00R B00N 60.2(2) . . ?
C00G B00R B00J 103.4(3) . . ?
C00H B00R B00J 58.3(2) . . ?
B00P B00R B00J 60.0(2) . . ?
B00N B00R B00J 107.9(3) . . ?
C00G B00R H18 118.3(16) . . ?
C00H B00R H18 119.5(16) . . ?
B00P B00R H18 130.0(16) . . ?
B00N B00R H18 121.4(16) . . ?
B00J B00R H18 126.7(16) . . ?
B00M B00S B00L 107.8(3) . . ?
B00M B00S B00N 60.4(2) . . ?
B00L B00S B00N 107.3(3) . . ?
B00M B00S B00O 60.3(2) . . ?
B00L B00S B00O 60.2(3) . . ?
B00N B00S B00O 108.7(3) . . ?
B00M B00S B00P 107.5(3) . . ?
B00L B00S B00P 59.5(3) . . ?
B00N B00S B00P 59.4(3) . . ?
B00O B00S B00P 108.0(3) . . ?
B00M B00S H15 120.5(16) . . ?
B00L B00S H15 125.8(16) . . ?
B00N B00S H15 116.8(16) . . ?
B00O B00S H15 125.3(17) . . ?
B00P B00S H15 120.2(17) . . ?

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
C00F O001 C005 C00C 176.8(3) . . . . ?
C00F O001 C005 C004 -4.0(5) . . . . ?
C008 C004 C005 O001 -178.1(3) . . . . ?
C008 C004 C005 C00C 1.1(5) . . . . ?
C00B C003 C006 C00A -0.8(5) . . . . ?
C00H C003 C006 C00A 177.8(3) . . . . ?
C00C C002 C007 C008 1.5(5) . . . . ?
C00C C002 C007 C00I -178.0(3) . . . . ?
C002 C007 C008 C004 -2.2(5) . . . . ?
C00I C007 C008 C004 177.3(3) . . . . ?
C005 C004 C008 C007 0.9(5) . . . . ?
C003 C006 C00A C00E -0.6(5) . . . . ?
C006 C003 C00B C00D 1.3(5) . . . . ?
C00H C003 C00B C00D -177.3(3) . . . . ?
C007 C002 C00C C005 0.4(5) . . . . ?
O001 C005 C00C C002 177.5(3) . . . . ?
C004 C005 C00C C002 -1.7(5) . . . . ?
C003 C00B C00D C00E -0.5(6) . . . . ?
C00B C00D C00E C00A -0.9(5) . . . . ?
C00B C00D C00E C009 178.1(3) . . . . ?
C006 C00A C00E C00D 1.5(5) . . . . ?
C006 C00A C00E C009 -177.6(3) . . . . ?
C00B C003 C00H C00G 33.5(5) . . . . ?
C006 C003 C00H C00G -145.1(3) . . . . ?
C00B C003 C00H B00K -108.1(4) . . . . ?
C006 C003 C00H B00K 73.4(5) . . . . ?
C00B C003 C00H B00J 174.7(3) . . . . ?
C006 C003 C00H B00J -3.9(5) . . . . ?
C00B C003 C00H B00Q -35.3(5) . . . . ?
C006 C003 C00H B00Q 146.2(3) . . . . ?
C00B C003 C00H B00R 102.2(4) . . . . ?
C006 C003 C00H B00R -76.3(4) . . . . ?
B00M C00G C00H C003 -145.6(3) . . . . ?
B00N C00G C00H C003 144.6(3) . . . . ?
B00Q C00G C00H C003 -107.1(3) . . . . ?
B00R C00G C00H C003 106.5(3) . . . . ?
B00M C00G C00H B00K 1.0(4) . . . . ?
B00N C00G C00H B00K -68.8(4) . . . . ?
B00Q C00G C00H B00K 39.5(3) . . . . ?
B00R C00G C00H B00K -106.9(3) . . . . ?
B00M C00G C00H B00J 67.8(4) . . . . ?
B00N C00G C00H B00J -1.9(4) . . . . ?
B00Q C00G C00H B00J 106.3(3) . . . . ?
B00R C00G C00H B00J -40.1(3) . . . . ?
B00M C00G C00H B00Q -38.5(3) . . . . ?
B00N C00G C00H B00Q -108.3(3) . . . . ?
B00R C00G C00H B00Q -146.4(3) . . . . ?
B00M C00G C00H B00R 107.9(3) . . . . ?
B00N C00G C00H B00R 38.1(3) . . . . ?
B00Q C00G C00H B00R 146.4(3) . . . . ?
C003 C00H B00J B00L 153.6(3) . . . . ?
C00G C00H B00J B00L -62.6(4) . . . . ?
B00K C00H B00J B00L 40.0(3) . . . . ?
B00Q C00H B00J B00L 2.5(4) . . . . ?
B00R C00H B00J B00L -102.1(3) . . . . ?
C003 C00H B00J B00P -143.5(3) . . . . ?
C00G C00H B00J B00P 0.4(4) . . . . ?
B00K C00H B00J B00P 103.0(3) . . . . ?
B00Q C00H B00J B00P 65.5(4) . . . . ?
B00R C00H B00J B00P -39.1(3) . . . . ?
C003 C00H B00J B00R -104.4(4) . . . . ?
C00G C00H B00J B00R 39.5(3) . . . . ?
B00K C00H B00J B00R 142.1(3) . . . . ?
B00Q C00H B00J B00R 104.6(3) . . . . ?
C003 C00H B00J B00K 113.5(4) . . . . ?
C00G C00H B00J B00K -102.6(3) . . . . ?
B00Q C00H B00J B00K -37.5(3) . . . . ?
B00R C00H B00J B00K -142.1(3) . . . . ?
C003 C00H B00K B00Q 105.3(4) . . . . ?
C00G C00H B00K B00Q -38.8(3) . . . . ?
B00J C00H B00K B00Q -140.6(3) . . . . ?
B00R C00H B00K B00Q -104.3(3) . . . . ?
C003 C00H B00K B00O 144.5(3) . . . . ?
C00G C00H B00K B00O 0.4(4) . . . . ?
B00J C00H B00K B00O -101.4(3) . . . . ?
B00Q C00H B00K B00O 39.2(3) . . . . ?
B00R C00H B00K B00O -65.1(4) . . . . ?
C003 C00H B00K B00L -153.0(3) . . . . ?
C00G C00H B00K B00L 62.9(3) . . . . ?
B00J C00H B00K B00L -38.9(3) . . . . ?
B00Q C00H B00K B00L 101.7(3) . . . . ?
B00R C00H B00K B00L -2.6(4) . . . . ?
C003 C00H B00K B00J -114.1(4) . . . . ?
C00G C00H B00K B00J 101.9(3) . . . . ?
B00Q C00H B00K B00J 140.6(3) . . . . ?
B00R C00H B00K B00J 36.3(3) . . . . ?
B00L B00J B00K C00H -134.6(3) . . . . ?
B00P B00J B00K C00H -97.2(3) . . . . ?
B00R B00J B00K C00H -34.1(3) . . . . ?
C00H B00J B00K B00Q 35.0(3) . . . . ?
B00L B00J B00K B00Q -99.5(3) . . . . ?
B00P B00J B00K B00Q -62.1(4) . . . . ?
B00R B00J B00K B00Q 1.0(4) . . . . ?
C00H B00J B00K B00O 97.7(3) . . . . ?
B00L B00J B00K B00O -36.9(3) . . . . ?
B00P B00J B00K B00O 0.5(4) . . . . ?
B00R B00J B00K B00O 63.6(3) . . . . ?
C00H B00J B00K B00L 134.6(3) . . . . ?
B00P B00J B00K B00L 37.4(3) . . . . ?
B00R B00J B00K B00L 100.5(3) . . . . ?
C00H B00J B00L B00P 99.5(3) . . . . ?
B00R B00J B00L B00P 36.9(3) . . . . ?
B00K B00J B00L B00P 138.7(3) . . . . ?
C00H B00J B00L B00S 61.8(4) . . . . ?
B00P B00J B00L B00S -37.7(3) . . . . ?
B00R B00J B00L B00S -0.8(4) . . . . ?
B00K B00J B00L B00S 100.9(3) . . . . ?
C00H B00J B00L B00K -39.1(3) . . . . ?
B00P B00J B00L B00K -138.7(3) . . . . ?
B00R B00J B00L B00K -101.8(3) . . . . ?
C00H B00J B00L B00O -2.1(4) . . . . ?
B00P B00J B00L B00O -101.7(3) . . . . ?
B00R B00J B00L B00O -64.8(4) . . . . ?
B00K B00J B00L B00O 37.0(3) . . . . ?
C00H B00K B00L B00J 38.8(3) . . . . ?
B00Q B00K B00L B00J 100.8(3) . . . . ?
B00O B00K B00L B00J 138.7(3) . . . . ?
C00H B00K B00L B00P 1.5(4) . . . . ?
B00Q B00K B00L B00P 63.5(4) . . . . ?
B00O B00K B00L B00P 101.4(3) . . . . ?
B00J B00K B00L B00P -37.3(3) . . . . ?
C00H B00K B00L B00S -62.9(4) . . . . ?
B00Q B00K B00L B00S -0.9(4) . . . . ?
B00O B00K B00L B00S 36.9(3) . . . . ?
B00J B00K B00L B00S -101.8(4) . . . . ?
C00H B00K B00L B00O -99.9(3) . . . . ?
B00Q B00K B00L B00O -37.9(3) . . . . ?
B00J B00K B00L B00O -138.7(3) . . . . ?
C00H C00G B00M B00Q 38.3(3) . . . . ?
B00N C00G B00M B00Q 143.4(3) . . . . ?
B00R C00G B00M B00Q 107.4(3) . . . . ?
C00H C00G B00M B00S -64.5(4) . . . . ?
B00N C00G B00M B00S 40.7(3) . . . . ?
B00Q C00G B00M B00S -102.8(3) . . . . ?
B00R C00G B00M B00S 4.6(4) . . . . ?
C00H C00G B00M B00N -105.2(3) . . . . ?
B00Q C00G B00M B00N -143.4(3) . . . . ?
B00R C00G B00M B00N -36.0(3) . . . . ?
C00H C00G B00M B00O -1.9(4) . . . . ?
B00N C00G B00M B00O 103.3(3) . . . . ?
B00Q C00G B00M B00O -40.1(3) . . . . ?
B00R C00G B00M B00O 67.3(4) . . . . ?
C00H C00G B00N B00P 2.6(4) . . . . ?
B00M C00G B00N B00P -102.7(3) . . . . ?
B00Q C00G B00N B00P -66.6(4) . . . . ?
B00R C00G B00N B00P 40.6(3) . . . . ?
C00H C00G B00N B00R -38.0(3) . . . . ?
B00M C00G B00N B00R -143.3(3) . . . . ?
B00Q C00G B00N B00R -107.2(3) . . . . ?
C00H C00G B00N B00S 65.2(4) . . . . ?
B00M C00G B00N B00S -40.1(3) . . . . ?
B00Q C00G B00N B00S -4.0(4) . . . . ?
B00R C00G B00N B00S 103.2(3) . . . . ?
C00H C00G B00N B00M 105.3(3) . . . . ?
B00Q C00G B00N B00M 36.1(3) . . . . ?
B00R C00G B00N B00M 143.3(3) . . . . ?
B00Q B00M B00N C00G -32.8(3) . . . . ?
B00S B00M B00N C00G -133.3(3) . . . . ?
B00O B00M B00N C00G -96.0(3) . . . . ?
C00G B00M B00N B00P 95.2(3) . . . . ?
B00Q B00M B00N B00P 62.4(4) . . . . ?
B00S B00M B00N B00P -38.1(3) . . . . ?
B00O B00M B00N B00P -0.7(4) . . . . ?
C00G B00M B00N B00R 32.5(3) . . . . ?
B00Q B00M B00N B00R -0.3(4) . . . . ?
B00S B00M B00N B00R -100.8(3) . . . . ?
B00O B00M B00N B00R -63.4(4) . . . . ?
C00G B00M B00N B00S 133.3(3) . . . . ?
B00Q B00M B00N B00S 100.6(3) . . . . ?
B00O B00M B00N B00S 37.4(3) . . . . ?
C00H B00K B00O B00Q -39.3(3) . . . . ?
B00L B00K B00O B00Q -137.0(3) . . . . ?
B00J B00K B00O B00Q -100.7(3) . . . . ?
C00H B00K B00O B00M -1.6(4) . . . . ?
B00Q B00K B00O B00M 37.7(3) . . . . ?
B00L B00K B00O B00M -99.2(3) . . . . ?
B00J B00K B00O B00M -62.9(4) . . . . ?
C00H B00K B00O B00L 97.7(3) . . . . ?
B00Q B00K B00O B00L 137.0(3) . . . . ?
B00J B00K B00O B00L 36.3(3) . . . . ?
C00H B00K B00O B00S 61.1(3) . . . . ?
B00Q B00K B00O B00S 100.3(3) . . . . ?
B00L B00K B00O B00S -36.6(3) . . . . ?
B00J B00K B00O B00S -0.3(4) . . . . ?
C00G B00M B00O B00Q 40.0(3) . . . . ?
B00S B00M B00O B00Q 138.8(3) . . . . ?
B00N B00M B00O B00Q 101.6(3) . . . . ?
C00G B00M B00O B00K 2.1(4) . . . . ?
B00Q B00M B00O B00K -38.0(3) . . . . ?
B00S B00M B00O B00K 100.8(3) . . . . ?
B00N B00M B00O B00K 63.6(4) . . . . ?
C00G B00M B00O B00L -61.0(3) . . . . ?
B00Q B00M B00O B00L -101.0(3) . . . . ?
B00S B00M B00O B00L 37.8(3) . . . . ?
B00N B00M B00O B00L 0.6(4) . . . . ?
C00G B00M B00O B00S -98.8(3) . . . . ?
B00Q B00M B00O B00S -138.8(3) . . . . ?
B00N B00M B00O B00S -37.2(3) . . . . ?
B00J B00L B00O B00Q 1.1(4) . . . . ?
B00P B00L B00O B00Q -63.0(4) . . . . ?
B00S B00L B00O B00Q -100.5(3) . . . . ?
B00K B00L B00O B00Q 38.4(3) . . . . ?
B00J B00L B00O B00K -37.4(3) . . . . ?
B00P B00L B00O B00K -101.4(3) . . . . ?
B00S B00L B00O B00K -138.9(3) . . . . ?
B00J B00L B00O B00M 63.9(4) . . . . ?
B00P B00L B00O B00M -0.2(4) . . . . ?
B00S B00L B00O B00M -37.7(3) . . . . ?
B00K B00L B00O B00M 101.2(3) . . . . ?
B00J B00L B00O B00S 101.5(3) . . . . ?
B00P B00L B00O B00S 37.5(3) . . . . ?
B00K B00L B00O B00S 138.9(3) . . . . ?
C00H B00J B00P B00R 39.3(3) . . . . ?
B00L B00J B00P B00R 138.4(3) . . . . ?
B00K B00J B00P B00R 100.9(3) . . . . ?
C00H B00J B00P B00N 1.2(4) . . . . ?
B00L B00J B00P B00N 100.3(3) . . . . ?
B00R B00J B00P B00N -38.1(3) . . . . ?
B00K B00J B00P B00N 62.8(4) . . . . ?
C00H B00J B00P B00L -99.1(3) . . . . ?
B00R B00J B00P B00L -138.4(3) . . . . ?
B00K B00J B00P B00L -37.5(3) . . . . ?
C00H B00J B00P B00S -62.1(3) . . . . ?
B00L B00J B00P B00S 37.0(3) . . . . ?
B00R B00J B00P B00S -101.4(3) . . . . ?
B00K B00J B00P B00S -0.5(4) . . . . ?
C00G B00N B00P B00R -40.4(3) . . . . ?
B00S B00N B00P B00R -138.0(3) . . . . ?
B00M B00N B00P B00R -100.4(3) . . . . ?
C00G B00N B00P B00J -2.2(4) . . . . ?
B00R B00N B00P B00J 38.2(3) . . . . ?
B00S B00N B00P B00J -99.8(3) . . . . ?
B00M B00N B00P B00J -62.2(4) . . . . ?
C00G B00N B00P B00L 60.6(4) . . . . ?
B00R B00N B00P B00L 101.0(3) . . . . ?
B00S B00N B00P B00L -37.0(3) . . . . ?
B00M B00N B00P B00L 0.6(4) . . . . ?
C00G B00N B00P B00S 97.6(3) . . . . ?
B00R B00N B00P B00S 138.0(3) . . . . ?
B00M B00N B00P B00S 37.6(3) . . . . ?
B00J B00L B00P B00R -37.5(3) . . . . ?
B00S B00L B00P B00R 100.9(3) . . . . ?
B00K B00L B00P B00R 0.0(4) . . . . ?
B00O B00L B00P B00R 63.6(4) . . . . ?
B00S B00L B00P B00J 138.4(3) . . . . ?
B00K B00L B00P B00J 37.5(3) . . . . ?
B00O B00L B00P B00J 101.1(3) . . . . ?
B00J B00L B00P B00N -101.4(3) . . . . ?
B00S B00L B00P B00N 37.0(3) . . . . ?
B00K B00L B00P B00N -63.9(4) . . . . ?
B00O B00L B00P B00N -0.3(4) . . . . ?
B00J B00L B00P B00S -138.4(3) . . . . ?
B00K B00L B00P B00S -100.9(3) . . . . ?
B00O B00L B00P B00S -37.3(3) . . . . ?
B00M C00G B00Q C00H 139.9(3) . . . . ?
B00N C00G B00Q C00H 103.6(3) . . . . ?
B00R C00G B00Q C00H 33.0(3) . . . . ?
C00H C00G B00Q B00O -99.1(3) . . . . ?
B00M C00G B00Q B00O 40.8(3) . . . . ?
B00N C00G B00Q B00O 4.5(4) . . . . ?
B00R C00G B00Q B00O -66.1(4) . . . . ?
C00H C00G B00Q B00M -139.9(3) . . . . ?
B00N C00G B00Q B00M -36.4(3) . . . . ?
B00R C00G B00Q B00M -106.9(3) . . . . ?
C00H C00G B00Q B00K -36.6(3) . . . . ?
B00M C00G B00Q B00K 103.3(3) . . . . ?
B00N C00G B00Q B00K 67.0(4) . . . . ?
B00R C00G B00Q B00K -3.6(4) . . . . ?
C003 C00H B00Q C00G 107.4(3) . . . . ?
B00K C00H B00Q C00G -137.3(3) . . . . ?
B00J C00H B00Q C00G -99.5(3) . . . . ?
B00R C00H B00Q C00G -31.6(3) . . . . ?
C003 C00H B00Q B00O -155.0(3) . . . . ?
C00G C00H B00Q B00O 97.6(3) . . . . ?
B00K C00H B00Q B00O -39.7(3) . . . . ?
B00J C00H B00Q B00O -1.9(4) . . . . ?
B00R C00H B00Q B00O 66.0(4) . . . . ?
C003 C00H B00Q B00M 141.7(3) . . . . ?
C00G C00H B00Q B00M 34.4(3) . . . . ?
B00K C00H B00Q B00M -102.9(3) . . . . ?
B00J C00H B00Q B00M -65.1(4) . . . . ?
B00R C00H B00Q B00M 2.8(4) . . . . ?
C003 C00H B00Q B00K -115.4(3) . . . . ?
C00G C00H B00Q B00K 137.3(3) . . . . ?
B00J C00H B00Q B00K 37.8(3) . . . . ?
B00R C00H B00Q B00K 105.7(3) . . . . ?
B00K B00O B00Q C00G 98.2(3) . . . . ?
B00M B00O B00Q C00G -39.4(3) . . . . ?
B00L B00O B00Q C00G 59.9(4) . . . . ?
B00S B00O B00Q C00G -2.9(4) . . . . ?
B00K B00O B00Q C00H 38.7(3) . . . . ?
B00M B00O B00Q C00H -98.9(3) . . . . ?
B00L B00O B00Q C00H 0.4(4) . . . . ?
B00S B00O B00Q C00H -62.4(4) . . . . ?
B00K B00O B00Q B00M 137.6(3) . . . . ?
B00L B00O B00Q B00M 99.3(3) . . . . ?
B00S B00O B00Q B00M 36.4(3) . . . . ?
B00M B00O B00Q B00K -137.6(3) . . . . ?
B00L B00O B00Q B00K -38.3(3) . . . . ?
B00S B00O B00Q B00K -101.1(3) . . . . ?
B00S B00M B00Q C00G 96.4(3) . . . . ?
B00N B00M B00Q C00G 32.6(3) . . . . ?
B00O B00M B00Q C00G 133.5(3) . . . . ?
C00G B00M B00Q C00H -34.1(3) . . . . ?
B00S B00M B00Q C00H 62.3(4) . . . . ?
B00N B00M B00Q C00H -1.5(4) . . . . ?
B00O B00M B00Q C00H 99.4(3) . . . . ?
C00G B00M B00Q B00O -133.5(3) . . . . ?
B00S B00M B00Q B00O -37.1(3) . . . . ?
B00N B00M B00Q B00O -100.9(3) . . . . ?
C00G B00M B00Q B00K -95.3(3) . . . . ?
B00S B00M B00Q B00K 1.1(4) . . . . ?
B00N B00M B00Q B00K -62.7(4) . . . . ?
B00O B00M B00Q B00K 38.2(3) . . . . ?
C00H B00K B00Q C00G 36.1(2) . . . . ?
B00O B00K B00Q C00G -98.8(3) . . . . ?
B00L B00K B00Q C00G -60.5(3) . . . . ?
B00J B00K B00Q C00G 1.4(4) . . . . ?
B00O B00K B00Q C00H -134.9(3) . . . . ?
B00L B00K B00Q C00H -96.6(3) . . . . ?
B00J B00K B00Q C00H -34.7(3) . . . . ?
C00H B00K B00Q B00O 134.9(3) . . . . ?
B00L B00K B00Q B00O 38.3(3) . . . . ?
B00J B00K B00Q B00O 100.2(3) . . . . ?
C00H B00K B00Q B00M 96.5(3) . . . . ?
B00O B00K B00Q B00M -38.4(3) . . . . ?
B00L B00K B00Q B00M -0.1(4) . . . . ?
B00J B00K B00Q B00M 61.8(4) . . . . ?
B00M C00G B00R C00H -103.8(3) . . . . ?
B00N C00G B00R C00H -140.2(3) . . . . ?
B00Q C00G B00R C00H -33.0(3) . . . . ?
C00H C00G B00R B00P 99.1(3) . . . . ?
B00M C00G B00R B00P -4.7(4) . . . . ?
B00N C00G B00R B00P -41.1(3) . . . . ?
B00Q C00G B00R B00P 66.1(4) . . . . ?
C00H C00G B00R B00N 140.2(3) . . . . ?
B00M C00G B00R B00N 36.4(3) . . . . ?
B00Q C00G B00R B00N 107.2(3) . . . . ?
C00H C00G B00R B00J 37.1(2) . . . . ?
B00M C00G B00R B00J -66.6(4) . . . . ?
B00N C00G B00R B00J -103.0(3) . . . . ?
B00Q C00G B00R B00J 4.1(4) . . . . ?
C003 C00H B00R C00G -107.7(3) . . . . ?
B00K C00H B00R C00G 99.8(3) . . . . ?
B00J C00H B00R C00G 136.4(3) . . . . ?
B00Q C00H B00R C00G 31.5(3) . . . . ?
C003 C00H B00R B00P 155.3(3) . . . . ?
C00G C00H B00R B00P -97.1(3) . . . . ?
B00K C00H B00R B00P 2.7(4) . . . . ?
B00J C00H B00R B00P 39.3(3) . . . . ?
B00Q C00H B00R B00P -65.6(4) . . . . ?
C003 C00H B00R B00N -142.1(3) . . . . ?
C00G C00H B00R B00N -34.5(3) . . . . ?
B00K C00H B00R B00N 65.3(4) . . . . ?
B00J C00H B00R B00N 101.9(3) . . . . ?
B00Q C00H B00R B00N -3.0(4) . . . . ?
C003 C00H B00R B00J 116.0(3) . . . . ?
C00G C00H B00R B00J -136.4(3) . . . . ?
B00K C00H B00R B00J -36.6(3) . . . . ?
B00Q C00H B00R B00J -104.9(3) . . . . ?
B00J B00P B00R C00G -97.6(3) . . . . ?
B00N B00P B00R C00G 40.2(3) . . . . ?
B00L B00P B00R C00G -60.6(4) . . . . ?
B00S B00P B00R C00G 2.7(4) . . . . ?
B00J B00P B00R C00H -38.4(3) . . . . ?
B00N B00P B00R C00H 99.3(3) . . . . ?
B00L B00P B00R C00H -1.5(4) . . . . ?
B00S B00P B00R C00H 61.8(4) . . . . ?
B00J B00P B00R B00N -137.7(3) . . . . ?
B00L B00P B00R B00N -100.8(3) . . . . ?
B00S B00P B00R B00N -37.5(3) . . . . ?
B00N B00P B00R B00J 137.7(3) . . . . ?
B00L B00P B00R B00J 36.9(3) . . . . ?
B00S B00P B00R B00J 100.2(3) . . . . ?
B00P B00N B00R C00G -132.7(3) . . . . ?
B00S B00N B00R C00G -94.9(3) . . . . ?
B00M B00N B00R C00G -32.0(3) . . . . ?
C00G B00N B00R C00H 33.9(3) . . . . ?
B00P B00N B00R C00H -98.8(3) . . . . ?
B00S B00N B00R C00H -61.0(3) . . . . ?
B00M B00N B00R C00H 1.9(4) . . . . ?
C00G B00N B00R B00P 132.7(3) . . . . ?
B00S B00N B00R B00P 37.9(3) . . . . ?
B00M B00N B00R B00P 100.7(3) . . . . ?
C00G B00N B00R B00J 95.0(3) . . . . ?
B00P B00N B00R B00J -37.7(3) . . . . ?
B00S B00N B00R B00J 0.1(4) . . . . ?
B00M B00N B00R B00J 63.0(4) . . . . ?
C00H B00J B00R C00G -36.5(2) . . . . ?
B00L B00J B00R C00G 61.2(3) . . . . ?
B00P B00J B00R C00G 98.6(3) . . . . ?
B00K B00J B00R C00G -2.9(4) . . . . ?
B00L B00J B00R C00H 97.7(3) . . . . ?
B00P B00J B00R C00H 135.1(3) . . . . ?
B00K B00J B00R C00H 33.6(3) . . . . ?
C00H B00J B00R B00P -135.1(3) . . . . ?
B00L B00J B00R B00P -37.4(3) . . . . ?
B00K B00J B00R B00P -101.5(3) . . . . ?
C00H B00J B00R B00N -97.3(3) . . . . ?
B00L B00J B00R B00N 0.4(4) . . . . ?
B00P B00J B00R B00N 37.8(3) . . . . ?
B00K B00J B00R B00N -63.7(4) . . . . ?
C00G B00M B00S B00L 60.2(4) . . . . ?
B00Q B00M B00S B00L -1.7(4) . . . . ?
B00N B00M B00S B00L 100.2(3) . . . . ?
B00O B00M B00S B00L -38.4(3) . . . . ?
C00G B00M B00S B00N -40.0(3) . . . . ?
B00Q B00M B00S B00N -101.9(3) . . . . ?
B00O B00M B00S B00N -138.6(3) . . . . ?
C00G B00M B00S B00O 98.6(3) . . . . ?
B00Q B00M B00S B00O 36.7(3) . . . . ?
B00N B00M B00S B00O 138.6(3) . . . . ?
C00G B00M B00S B00P -2.6(4) . . . . ?
B00Q B00M B00S B00P -64.4(4) . . . . ?
B00N B00M B00S B00P 37.5(3) . . . . ?
B00O B00M B00S B00P -101.1(3) . . . . ?
B00J B00L B00S B00M -62.7(4) . . . . ?
B00P B00L B00S B00M -100.3(3) . . . . ?
B00K B00L B00S B00M 1.6(4) . . . . ?
B00O B00L B00S B00M 38.4(3) . . . . ?
B00J B00L B00S B00N 0.9(4) . . . . ?
B00P B00L B00S B00N -36.7(3) . . . . ?
B00K B00L B00S B00N 65.3(4) . . . . ?
B00O B00L B00S B00N 102.0(3) . . . . ?
B00J B00L B00S B00O -101.2(3) . . . . ?
B00P B00L B00S B00O -138.7(3) . . . . ?
B00K B00L B00S B00O -36.8(3) . . . . ?
B00J B00L B00S B00P 37.5(3) . . . . ?
B00K B00L B00S B00P 101.9(3) . . . . ?
B00O B00L B00S B00P 138.7(3) . . . . ?
C00G B00N B00S B00M 39.1(3) . . . . ?
B00P B00N B00S B00M 137.6(3) . . . . ?
B00R B00N B00S B00M 100.4(3) . . . . ?
C00G B00N B00S B00L -61.9(4) . . . . ?
B00P B00N B00S B00L 36.7(3) . . . . ?
B00R B00N B00S B00L -0.6(4) . . . . ?
B00M B00N B00S B00L -101.0(3) . . . . ?
C00G B00N B00S B00O 1.8(4) . . . . ?
B00P B00N B00S B00O 100.3(3) . . . . ?
B00R B00N B00S B00O 63.0(4) . . . . ?
B00M B00N B00S B00O -37.3(3) . . . . ?
C00G B00N B00S B00P -98.5(3) . . . . ?
B00R B00N B00S B00P -37.3(3) . . . . ?
B00M B00N B00S B00P -137.6(3) . . . . ?
B00Q B00O B00S B00M -36.6(3) . . . . ?
B00K B00O B00S B00M -100.3(3) . . . . ?
B00L B00O B00S B00M -137.1(3) . . . . ?
B00Q B00O B00S B00L 100.4(3) . . . . ?
B00K B00O B00S B00L 36.8(3) . . . . ?
B00M B00O B00S B00L 137.1(3) . . . . ?
B00Q B00O B00S B00N 0.7(4) . . . . ?
B00K B00O B00S B00N -62.9(4) . . . . ?
B00M B00O B00S B00N 37.4(3) . . . . ?
B00L B00O B00S B00N -99.7(3) . . . . ?
B00Q B00O B00S B00P 63.7(4) . . . . ?
B00K B00O B00S B00P 0.0(4) . . . . ?
B00M B00O B00S B00P 100.3(3) . . . . ?
B00L B00O B00S B00P -36.7(3) . . . . ?
B00R B00P B00S B00M -0.1(4) . . . . ?
B00J B00P B00S B00M 63.9(4) . . . . ?
B00N B00P B00S B00M -37.9(3) . . . . ?
B00L B00P B00S B00M 100.7(3) . . . . ?
B00R B00P B00S B00L -100.8(3) . . . . ?
B00J B00P B00S B00L -36.8(3) . . . . ?
B00N B00P B00S B00L -138.6(3) . . . . ?
B00R B00P B00S B00N 37.8(3) . . . . ?
B00J B00P B00S B00N 101.8(3) . . . . ?
B00L B00P B00S B00N 138.6(3) . . . . ?
B00R B00P B00S B00O -63.7(4) . . . . ?
B00J B00P B00S B00O 0.2(4) . . . . ?
B00N B00P B00S B00O -101.5(3) . . . . ?
B00L B00P B00S B00O 37.0(3) . . . . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.064

