# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1041799'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H37 B9 Cl2 Gd Na O4'
_chemical_formula_weight         641.89

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   24.727(5)
_cell_length_b                   10.885(2)
_cell_length_c                   22.858(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.60(3)
_cell_angle_gamma                90.00
_cell_volume                     6066(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2552
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4474
_exptl_absorpt_correction_T_max  0.6458
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8533
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4711
_reflns_number_gt                4444
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1498P)²+8.2124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4711
_refine_ls_number_parameters     298
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2154
_refine_ls_wR_factor_gt          0.2080
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.938157(13) 0.36165(3) 0.513645(17) 0.0585(2) Uani 1 1 d . . .
Na1 Na 0.93827(15) -0.1112(4) 0.45469(19) 0.0854(10) Uani 1 1 d . . .
Cl1 Cl 1.04896(8) 0.4024(2) 0.52917(11) 0.0718(5) Uani 1 1 d . . .
Cl2 Cl 0.96291(12) 0.15038(19) 0.46200(13) 0.0786(6) Uani 1 1 d . . .
O1 O 0.9953(2) 0.1848(6) 0.6017(3) 0.0805(15) Uani 1 1 d . . .
O2 O 0.8719(4) -0.1153(7) 0.5147(5) 0.104(2) Uani 1 1 d . . .
O4 O 0.8778(3) 0.3685(5) 0.4218(3) 0.0758(17) Uani 1 1 d . . .
C1 C 0.9046(3) 0.2327(7) 0.6098(4) 0.0622(17) Uani 1 1 d . . .
C2 C 0.9438(3) 0.3370(8) 0.6397(4) 0.0681(19) Uani 1 1 d . . .
C11 C 0.9422(4) 0.1245(7) 0.6040(5) 0.069(2) Uani 1 1 d . . .
H11A H 0.9447 0.0701 0.6380 0.083 Uiso 1 1 calc R . .
H11B H 0.9296 0.0782 0.5681 0.083 Uiso 1 1 calc R . .
C12 C 1.0009(3) 0.2798(8) 0.6487(4) 0.071(2) Uani 1 1 d . . .
H12A H 1.0285 0.3401 0.6433 0.085 Uiso 1 1 calc R . .
H12B H 1.0102 0.2435 0.6878 0.085 Uiso 1 1 calc R . .
C21 C 0.8166(5) -0.0713(17) 0.4998(8) 0.138(5) Uani 1 1 d . . .
H21A H 0.8168 0.0158 0.4909 0.166 Uiso 1 1 calc R . .
H21B H 0.7980 -0.1138 0.4648 0.166 Uiso 1 1 calc R . .
C22 C 0.7878(7) -0.092(3) 0.5487(13) 0.203(13) Uani 1 1 d . . .
H22A H 0.7567 -0.1459 0.5368 0.244 Uiso 1 1 calc R . .
H22B H 0.7746 -0.0148 0.5622 0.244 Uiso 1 1 calc R . .
C23 C 0.8286(14) -0.1507(19) 0.5974(14) 0.207(15) Uani 1 1 d . . .
H23A H 0.8391 -0.0937 0.6298 0.249 Uiso 1 1 calc R . .
H23B H 0.8130 -0.2236 0.6125 0.249 Uiso 1 1 calc R . .
C24 C 0.8762(7) -0.1831(14) 0.5696(9) 0.142(6) Uani 1 1 d . . .
H24A H 0.9100 -0.1617 0.5958 0.171 Uiso 1 1 calc R . .
H24B H 0.8765 -0.2707 0.5619 0.171 Uiso 1 1 calc R . .
O3 O 0.8717(4) -0.1127(9) 0.3695(5) 0.127(3) Uani 1 1 d U . .
C31 C 0.8534(10) -0.0112(17) 0.3378(8) 0.186(9) Uani 1 1 d U . .
H31A H 0.8821 0.0198 0.3175 0.223 Uiso 1 1 calc R . .
H31B H 0.8447 0.0523 0.3645 0.223 Uiso 1 1 calc R . .
C32 C 0.8056(9) -0.039(2) 0.2951(10) 0.183(8) Uani 1 1 d U . .
H32A H 0.7773 0.0226 0.2963 0.220 Uiso 1 1 calc R . .
H32B H 0.8145 -0.0407 0.2553 0.220 Uiso 1 1 calc R . .
C33 C 0.7874(7) -0.156(2) 0.3110(10) 0.162(7) Uani 1 1 d U . .
H33A H 0.7755 -0.2051 0.2758 0.194 Uiso 1 1 calc R . .
H33B H 0.7570 -0.1474 0.3325 0.194 Uiso 1 1 calc R . .
C34 C 0.8368(7) -0.2170(14) 0.3505(7) 0.132(4) Uani 1 1 d U . .
H34A H 0.8256 -0.2588 0.3840 0.158 Uiso 1 1 calc R . .
H34B H 0.8550 -0.2751 0.3281 0.158 Uiso 1 1 calc R . .
C41 C 0.8991(5) 0.3756(14) 0.3669(7) 0.119(5) Uani 1 1 d . . .
H41A H 0.9229 0.4465 0.3674 0.143 Uiso 1 1 calc R . .
H41B H 0.9203 0.3025 0.3619 0.143 Uiso 1 1 calc R . .
C42 C 0.8545(7) 0.386(2) 0.3195(8) 0.168(8) Uani 1 1 d . . .
H42A H 0.8579 0.4601 0.2969 0.202 Uiso 1 1 calc R . .
H42B H 0.8536 0.3159 0.2931 0.202 Uiso 1 1 calc R . .
C43 C 0.8064(6) 0.390(2) 0.3448(8) 0.191(11) Uani 1 1 d . . .
H43A H 0.7810 0.3273 0.3268 0.230 Uiso 1 1 calc R . .
H43B H 0.7889 0.4694 0.3373 0.230 Uiso 1 1 calc R . .
C44 C 0.8206(6) 0.3682(17) 0.4105(8) 0.156(9) Uani 1 1 d . . .
H44A H 0.8059 0.4330 0.4324 0.188 Uiso 1 1 calc R . .
H44B H 0.8063 0.2899 0.4212 0.188 Uiso 1 1 calc R . .
B3 B 0.9240(4) 0.4757(9) 0.6155(5) 0.070(2) Uani 1 1 d . . .
H3 H 0.9531 0.5516 0.6143 0.084 Uiso 1 1 calc R . .
B4 B 0.8605(4) 0.4503(9) 0.5639(5) 0.068(2) Uani 1 1 d . . .
H4 H 0.8437 0.5126 0.5275 0.082 Uiso 1 1 calc R . .
B5 B 0.8527(4) 0.2906(9) 0.5611(5) 0.070(2) Uani 1 1 d . . .
H5 H 0.8327 0.2386 0.5222 0.084 Uiso 1 1 calc R . .
B6 B 0.9015(4) 0.2676(10) 0.6831(5) 0.078(3) Uani 1 1 d . . .
H6 H 0.9152 0.2077 0.7215 0.094 Uiso 1 1 calc R . .
B7 B 0.9137(4) 0.4259(10) 0.6866(5) 0.079(3) Uani 1 1 d . . .
H7 H 0.9351 0.4701 0.7272 0.095 Uiso 1 1 calc R . .
B8 B 0.8591(5) 0.4988(11) 0.6399(5) 0.081(3) Uani 1 1 d . . .
H8 H 0.8447 0.5908 0.6501 0.097 Uiso 1 1 calc R . .
B9 B 0.8129(5) 0.3791(10) 0.6065(6) 0.078(3) Uani 1 1 d . . .
H9 H 0.7683 0.3927 0.5950 0.093 Uiso 1 1 calc R . .
B10 B 0.8416(4) 0.2381(10) 0.6341(5) 0.074(2) Uani 1 1 d . . .
H10 H 0.8159 0.1580 0.6398 0.089 Uiso 1 1 calc R . .
B11 B 0.8451(5) 0.3629(9) 0.6810(6) 0.081(3) Uani 1 1 d . . .
H11 H 0.8211 0.3665 0.7174 0.098 Uiso 1 1 calc R . .


_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
Gd1 O4 2.366(7) . ?
Gd1 B4 2.582(10) . ?
Gd1 B5 2.646(9) . ?
Gd1 Cl2 2.701(2) . ?
Gd1 B3 2.712(10) . ?
Gd1 Cl1 2.739(2) . ?
Gd1 Cl1 2.785(2) 5_766 ?
Gd1 C1 2.846(8) . ?
Gd1 C2 2.873(10) . ?
Gd1 Na1 4.069(4) 5_756 ?
Na1 O2 2.308(10) . ?
Na1 O3 2.329(10) . ?
Na1 O1 2.389(7) 5_756 ?
Na1 Cl2 2.868(5) 5_756 ?
Na1 Cl2 2.911(4) . ?
Na1 Cl1 3.201(4) 5_756 ?
Na1 Gd1 4.069(4) 5_756 ?
Na1 Na1 4.167(8) 5_756 ?
Cl1 Gd1 2.785(2) 5_766 ?
Cl1 Na1 3.201(4) 5_756 ?
Cl2 Na1 2.868(5) 5_756 ?
O1 C12 1.481(10) . ?
O1 C11 1.476(11) . ?
O1 Na1 2.389(7) 5_756 ?
O2 C24 1.444(18) . ?
O2 C21 1.436(16) . ?
O4 C44 1.395(16) . ?
O4 C41 1.440(17) . ?
C1 C11 1.519(11) . ?
C1 C2 1.572(11) . ?
C1 B5 1.676(12) . ?
C1 B6 1.732(14) . ?
C1 B10 1.740(12) . ?
C2 C12 1.524(11) . ?
C2 B3 1.654(12) . ?
C2 B7 1.705(13) . ?
C2 B6 1.731(14) . ?
C21 C22 1.44(3) . ?
C22 C23 1.51(4) . ?
C23 C24 1.47(3) . ?
O3 C31 1.357(19) . ?
O3 C34 1.450(16) . ?
C31 C32 1.43(2) . ?
C32 C33 1.42(3) . ?
C33 C34 1.54(2) . ?
C41 C42 1.42(2) . ?
C42 C43 1.40(2) . ?
C43 C44 1.50(2) . ?
B3 B7 1.771(16) . ?
B3 B8 1.802(14) . ?
B3 B4 1.820(13) . ?
B4 B5 1.749(14) . ?
B4 B9 1.822(15) . ?
B4 B8 1.822(15) . ?
B5 B9 1.820(15) . ?
B5 B10 1.826(15) . ?
B6 B11 1.732(16) . ?
B6 B10 1.733(15) . ?
B6 B7 1.748(16) . ?
B7 B8 1.764(16) . ?
B7 B11 1.813(16) . ?
B8 B11 1.817(16) . ?
B8 B9 1.815(17) . ?
B9 B10 1.762(15) . ?
B9 B11 1.76(2) . ?
B10 B11 1.724(16) . ?

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
O4 Gd1 B4 88.7(3) . . ?
O4 Gd1 B5 86.8(3) . . ?
B4 Gd1 B5 39.1(3) . . ?
O4 Gd1 Cl2 78.14(16) . . ?
B4 Gd1 Cl2 138.7(2) . . ?
B5 Gd1 Cl2 100.7(2) . . ?
O4 Gd1 B3 126.5(3) . . ?
B4 Gd1 B3 40.1(3) . . ?
B5 Gd1 B3 63.6(3) . . ?
Cl2 Gd1 B3 146.7(2) . . ?
O4 Gd1 Cl1 125.37(18) . . ?
B4 Gd1 Cl1 133.1(2) . . ?
B5 Gd1 Cl1 147.5(2) . . ?
Cl2 Gd1 Cl1 84.26(8) . . ?
B3 Gd1 Cl1 94.8(2) . . ?
O4 Gd1 Cl1 75.58(15) . 5_766 ?
B4 Gd1 Cl1 87.1(2) . 5_766 ?
B5 Gd1 Cl1 124.0(2) . 5_766 ?
Cl2 Gd1 Cl1 125.72(8) . 5_766 ?
B3 Gd1 Cl1 85.3(2) . 5_766 ?
Cl1 Gd1 Cl1 74.07(7) . 5_766 ?
O4 Gd1 C1 118.7(2) . . ?
B4 Gd1 C1 60.5(3) . . ?
B5 Gd1 C1 35.3(3) . . ?
Cl2 Gd1 C1 91.95(17) . . ?
B3 Gd1 C1 57.8(3) . . ?
Cl1 Gd1 C1 113.19(15) . . ?
Cl1 Gd1 C1 142.31(16) 5_766 . ?
O4 Gd1 C2 144.2(2) . . ?
B4 Gd1 C2 60.3(3) . . ?
B5 Gd1 C2 58.0(3) . . ?
Cl2 Gd1 C2 112.45(18) . . ?
B3 Gd1 C2 34.3(3) . . ?
Cl1 Gd1 C2 90.28(18) . . ?
Cl1 Gd1 C2 116.69(17) 5_766 . ?
C1 Gd1 C2 31.9(2) . . ?
O4 Gd1 Na1 121.53(16) . 5_756 ?
B4 Gd1 Na1 139.7(2) . 5_756 ?
B5 Gd1 Na1 111.0(2) . 5_756 ?
Cl2 Gd1 Na1 44.70(8) . 5_756 ?
B3 Gd1 Na1 110.8(2) . 5_756 ?
Cl1 Gd1 Na1 51.71(7) . 5_756 ?
Cl1 Gd1 Na1 123.62(8) 5_766 5_756 ?
C1 Gd1 Na1 80.73(16) . 5_756 ?
C2 Gd1 Na1 81.34(18) . 5_756 ?
O2 Na1 O3 91.4(4) . . ?
O2 Na1 O1 159.3(3) . 5_756 ?
O3 Na1 O1 90.0(4) . 5_756 ?
O2 Na1 Cl2 102.3(3) . 5_756 ?
O3 Na1 Cl2 163.4(3) . 5_756 ?
O1 Na1 Cl2 73.84(19) 5_756 5_756 ?
O2 Na1 Cl2 98.5(2) . . ?
O3 Na1 Cl2 99.6(3) . . ?
O1 Na1 Cl2 101.7(2) 5_756 . ?
Cl2 Na1 Cl2 87.72(13) 5_756 . ?
O2 Na1 Cl1 88.8(2) . 5_756 ?
O3 Na1 Cl1 97.6(3) . 5_756 ?
O1 Na1 Cl1 70.53(19) 5_756 5_756 ?
Cl2 Na1 Cl1 73.71(11) 5_756 5_756 ?
Cl2 Na1 Cl1 161.16(15) . 5_756 ?
O2 Na1 Gd1 117.9(2) . 5_756 ?
O3 Na1 Gd1 123.3(3) . 5_756 ?
O1 Na1 Gd1 46.18(18) 5_756 5_756 ?
Cl2 Na1 Gd1 41.49(7) 5_756 5_756 ?
Cl2 Na1 Gd1 120.09(12) . 5_756 ?
Cl1 Na1 Gd1 42.20(6) 5_756 5_756 ?
O2 Na1 Na1 104.5(3) . 5_756 ?
O3 Na1 Na1 140.9(3) . 5_756 ?
O1 Na1 Na1 87.1(2) 5_756 5_756 ?
Cl2 Na1 Na1 44.27(9) 5_756 5_756 ?
Cl2 Na1 Na1 43.46(9) . 5_756 ?
Cl1 Na1 Na1 117.91(16) 5_756 5_756 ?
Gd1 Na1 Na1 80.48(11) 5_756 5_756 ?
Gd1 Cl1 Gd1 105.93(7) . 5_766 ?
Gd1 Cl1 Na1 86.09(9) . 5_756 ?
Gd1 Cl1 Na1 159.84(12) 5_766 5_756 ?
Gd1 Cl2 Na1 93.81(11) . 5_756 ?
Gd1 Cl2 Na1 142.87(14) . . ?
Na1 Cl2 Na1 92.28(13) 5_756 . ?
C12 O1 C11 105.1(6) . . ?
C12 O1 Na1 129.5(5) . 5_756 ?
C11 O1 Na1 124.5(5) . 5_756 ?
C24 O2 C21 107.9(11) . . ?
C24 O2 Na1 124.7(8) . . ?
C21 O2 Na1 126.5(9) . . ?
C44 O4 C41 110.2(10) . . ?
C44 O4 Gd1 129.4(9) . . ?
C41 O4 Gd1 120.5(6) . . ?
C11 C1 C2 104.8(6) . . ?
C11 C1 B5 130.2(8) . . ?
C2 C1 B5 111.4(6) . . ?
C11 C1 B6 112.4(7) . . ?
C2 C1 B6 63.0(6) . . ?
B5 C1 B6 114.1(7) . . ?
C11 C1 B10 130.3(7) . . ?
C2 C1 B10 110.9(7) . . ?
B5 C1 B10 64.6(6) . . ?
B6 C1 B10 59.9(6) . . ?
C11 C1 Gd1 93.1(5) . . ?
C2 C1 Gd1 75.0(5) . . ?
B5 C1 Gd1 65.8(4) . . ?
B6 C1 Gd1 134.8(5) . . ?
B10 C1 Gd1 128.4(5) . . ?
C12 C2 C1 104.7(6) . . ?
C12 C2 B3 129.3(7) . . ?
C1 C2 B3 112.8(7) . . ?
C12 C2 B7 129.7(8) . . ?
C1 C2 B7 112.4(7) . . ?
B3 C2 B7 63.6(6) . . ?
C12 C2 B6 112.3(7) . . ?
C1 C2 B6 63.0(6) . . ?
B3 C2 B6 114.6(7) . . ?
B7 C2 B6 61.2(7) . . ?
C12 C2 Gd1 93.6(5) . . ?
C1 C2 Gd1 73.1(5) . . ?
B3 C2 Gd1 67.5(5) . . ?
B7 C2 Gd1 128.6(6) . . ?
B6 C2 Gd1 133.1(5) . . ?
O1 C11 C1 102.7(6) . . ?
O1 C12 C2 102.4(6) . . ?
C22 C21 O2 109.8(15) . . ?
C21 C22 C23 106.3(15) . . ?
C24 C23 C22 106(2) . . ?
O2 C24 C23 107.7(15) . . ?
C31 O3 C34 110.3(12) . . ?
C31 O3 Na1 124.6(10) . . ?
C34 O3 Na1 124.0(9) . . ?
O3 C31 C32 111.0(16) . . ?
C33 C32 C31 105.9(17) . . ?
C32 C33 C34 106.5(14) . . ?
O3 C34 C33 102.3(13) . . ?
C42 C41 O4 108.6(12) . . ?
C43 C42 C41 107.0(15) . . ?
C42 C43 C44 109.5(13) . . ?
O4 C44 C43 104.1(14) . . ?
C2 B3 B7 59.6(6) . . ?
C2 B3 B8 104.7(7) . . ?
B7 B3 B8 59.1(6) . . ?
C2 B3 B4 104.7(6) . . ?
B7 B3 B4 107.9(7) . . ?
B8 B3 B4 60.4(6) . . ?
C2 B3 Gd1 78.2(5) . . ?
B7 B3 Gd1 134.9(6) . . ?
B8 B3 Gd1 125.4(6) . . ?
B4 B3 Gd1 66.1(4) . . ?
B5 B4 B3 104.6(6) . . ?
B5 B4 B9 61.3(5) . . ?
B3 B4 B9 106.3(8) . . ?
B5 B4 B8 107.6(7) . . ?
B3 B4 B8 59.3(6) . . ?
B9 B4 B8 59.7(6) . . ?
B5 B4 Gd1 72.4(4) . . ?
B3 B4 Gd1 73.8(4) . . ?
B9 B4 Gd1 132.3(6) . . ?
B8 B4 Gd1 131.8(6) . . ?
C1 B5 B4 106.4(6) . . ?
C1 B5 B9 104.3(8) . . ?
B4 B5 B9 61.3(6) . . ?
C1 B5 B10 59.4(5) . . ?
B4 B5 B10 108.1(7) . . ?
B9 B5 B10 57.8(6) . . ?
C1 B5 Gd1 78.9(4) . . ?
B4 B5 Gd1 68.5(4) . . ?
B9 B5 Gd1 128.6(6) . . ?
B10 B5 Gd1 135.9(6) . . ?
C2 B6 B11 106.4(7) . . ?
C2 B6 C1 54.0(5) . . ?
B11 B6 C1 105.6(8) . . ?
C2 B6 B10 104.0(7) . . ?
B11 B6 B10 59.7(7) . . ?
C1 B6 B10 60.3(6) . . ?
C2 B6 B7 58.7(5) . . ?
B11 B6 B7 62.8(6) . . ?
C1 B6 B7 103.0(7) . . ?
B10 B6 B7 109.5(8) . . ?
C2 B7 B6 60.2(6) . . ?
C2 B7 B8 104.2(8) . . ?
B6 B7 B8 107.9(7) . . ?
C2 B7 B3 56.8(6) . . ?
B6 B7 B3 108.1(7) . . ?
B8 B7 B3 61.3(6) . . ?
C2 B7 B11 104.0(7) . . ?
B6 B7 B11 58.2(6) . . ?
B8 B7 B11 61.0(6) . . ?
B3 B7 B11 109.1(8) . . ?
B7 B8 B3 59.6(6) . . ?
B7 B8 B11 60.8(7) . . ?
B3 B8 B11 107.6(7) . . ?
B7 B8 B9 107.2(8) . . ?
B3 B8 B9 107.4(7) . . ?
B11 B8 B9 58.1(7) . . ?
B7 B8 B4 108.2(7) . . ?
B3 B8 B4 60.3(5) . . ?
B11 B8 B4 107.0(8) . . ?
B9 B8 B4 60.1(6) . . ?
B10 B9 B11 58.5(6) . . ?
B10 B9 B5 61.3(6) . . ?
B11 B9 B5 107.3(8) . . ?
B10 B9 B4 107.7(7) . . ?
B11 B9 B4 109.4(8) . . ?
B5 B9 B4 57.4(6) . . ?
B10 B9 B8 106.7(8) . . ?
B11 B9 B8 61.0(7) . . ?
B5 B9 B8 104.9(7) . . ?
B4 B9 B8 60.1(6) . . ?
B11 B10 B6 60.2(7) . . ?
B11 B10 C1 105.7(7) . . ?
B6 B10 C1 59.8(6) . . ?
B11 B10 B9 60.8(7) . . ?
B6 B10 B9 108.6(8) . . ?
C1 B10 B9 104.1(7) . . ?
B11 B10 B5 108.8(8) . . ?
B6 B10 B5 106.9(7) . . ?
C1 B10 B5 56.0(5) . . ?
B9 B10 B5 60.9(6) . . ?
B10 B11 B6 60.2(6) . . ?
B10 B11 B9 60.7(7) . . ?
B6 B11 B9 108.6(9) . . ?
B10 B11 B8 108.3(9) . . ?
B6 B11 B8 106.3(8) . . ?
B9 B11 B8 60.9(7) . . ?
B10 B11 B7 106.9(8) . . ?
B6 B11 B7 59.0(6) . . ?
B9 B11 B7 107.2(8) . . ?
B8 B11 B7 58.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.883
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.883
_refine_diff_density_max         3.360
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.177
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1041800'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H41 B9 N O3 Y'
_chemical_formula_weight         541.75

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.7748(4)
_cell_length_b                   16.1866(7)
_cell_length_c                   18.1602(7)
_cell_angle_alpha                112.4740(10)
_cell_angle_beta                 90.2760(10)
_cell_angle_gamma                109.1350(10)
_cell_volume                     2734.13(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    61
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    2.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35258
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.25
_reflns_number_total             9886
_reflns_number_gt                6554
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0488P)²+1.5237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9886
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1' Y 0.51444(4) 0.74214(3) 0.49465(2) 0.04865(13) Uani 1 1 d . . .
N1' N 0.5359(4) 0.7464(2) 0.3521(2) 0.0642(10) Uani 1 1 d . . .
Y1 Y 0.73517(3) 0.26229(3) 0.00857(2) 0.04237(12) Uani 1 1 d . . .
N1 N 0.6712(3) 0.1127(2) -0.13274(18) 0.0512(8) Uani 1 1 d . . .
C1 C 0.6105(4) 0.3853(3) 0.1136(2) 0.0514(10) Uani 1 1 d . . .
C2 C 0.5518(4) 0.3618(3) 0.0267(2) 0.0523(10) Uani 1 1 d . . .
C11 C 0.7337(4) 0.4731(3) 0.1316(3) 0.0644(12) Uani 1 1 d . . .
H11A H 0.7140 0.5312 0.1561 0.077 Uiso 1 1 calc R . .
H11B H 0.8032 0.4751 0.1671 0.077 Uiso 1 1 calc R . .
C12 C 0.6478(4) 0.4353(3) 0.0034(3) 0.0657(12) Uani 1 1 d . . .
H12A H 0.6553 0.4087 -0.0534 0.079 Uiso 1 1 calc R . .
H12B H 0.6212 0.4903 0.0153 0.079 Uiso 1 1 calc R . .
C13 C 0.8374(4) 0.3017(3) -0.0975(2) 0.0596(11) Uani 1 1 d . . .
H13A H 0.7730 0.2961 -0.1383 0.071 Uiso 1 1 calc R . .
H13B H 0.9061 0.3649 -0.0770 0.071 Uiso 1 1 calc R . .
C14 C 0.8924(4) 0.2246(3) -0.1265(2) 0.0523(10) Uani 1 1 d . . .
C15 C 1.0271(5) 0.2409(4) -0.1314(3) 0.0715(14) Uani 1 1 d . . .
H15A H 1.0852 0.3030 -0.1185 0.086 Uiso 1 1 calc R . .
C16 C 1.0762(6) 0.1679(5) -0.1546(3) 0.0835(16) Uani 1 1 d . . .
H16A H 1.1665 0.1814 -0.1570 0.100 Uiso 1 1 calc R . .
C17 C 0.9944(6) 0.0762(5) -0.1742(3) 0.0807(16) Uani 1 1 d . . .
H17A H 1.0280 0.0269 -0.1911 0.097 Uiso 1 1 calc R . .
C18 C 0.8605(5) 0.0566(3) -0.1687(2) 0.0647(12) Uani 1 1 d . . .
H18A H 0.8043 -0.0061 -0.1817 0.078 Uiso 1 1 calc R . .
C19 C 0.8098(4) 0.1292(3) -0.1440(2) 0.0485(10) Uani 1 1 d . . .
C20 C 0.5951(5) 0.1089(4) -0.2038(3) 0.0748(14) Uani 1 1 d . . .
H20A H 0.5818 0.0496 -0.2490 0.112 Uiso 1 1 calc R . .
H20B H 0.6442 0.1614 -0.2170 0.112 Uiso 1 1 calc R . .
H20C H 0.5105 0.1133 -0.1909 0.112 Uiso 1 1 calc R . .
C21 C 0.6031(5) 0.0217(3) -0.1246(3) 0.0803(15) Uani 1 1 d . . .
H21A H 0.5813 -0.0305 -0.1767 0.120 Uiso 1 1 calc R . .
H21B H 0.5232 0.0235 -0.1020 0.120 Uiso 1 1 calc R . .
H21C H 0.6606 0.0132 -0.0898 0.120 Uiso 1 1 calc R . .
C22 C 0.7403(4) 0.1053(3) 0.0923(3) 0.0625(11) Uani 1 1 d . . .
H22A H 0.6706 0.0469 0.0564 0.075 Uiso 1 1 calc R . .
H22B H 0.7010 0.1421 0.1344 0.075 Uiso 1 1 calc R . .
C23 C 0.8428(6) 0.0829(4) 0.1275(3) 0.0892(17) Uani 1 1 d . . .
H23A H 0.8732 0.1265 0.1837 0.107 Uiso 1 1 calc R . .
H23B H 0.8073 0.0180 0.1241 0.107 Uiso 1 1 calc R . .
C24 C 0.9494(6) 0.0936(5) 0.0814(4) 0.114(2) Uani 1 1 d . . .
H24A H 0.9460 0.0312 0.0434 0.137 Uiso 1 1 calc R . .
H24B H 1.0338 0.1247 0.1169 0.137 Uiso 1 1 calc R . .
C25 C 0.9381(4) 0.1505(4) 0.0385(3) 0.0687(13) Uani 1 1 d . . .
H25A H 0.9440 0.1189 -0.0181 0.082 Uiso 1 1 calc R . .
H25B H 1.0087 0.2128 0.0609 0.082 Uiso 1 1 calc R . .
C26 C 0.9627(5) 0.3742(4) 0.1858(3) 0.0855(16) Uani 1 1 d . . .
H26A H 0.9751 0.3170 0.1848 0.103 Uiso 1 1 calc R . .
H26B H 0.8901 0.3830 0.2155 0.103 Uiso 1 1 calc R . .
C27 C 1.0838(5) 0.4570(4) 0.2239(3) 0.0974(18) Uani 1 1 d . . .
H27A H 1.0670 0.5036 0.2715 0.117 Uiso 1 1 calc R . .
H27B H 1.1520 0.4378 0.2401 0.117 Uiso 1 1 calc R . .
C28 C 1.1278(6) 0.4988(4) 0.1664(4) 0.109(2) Uani 1 1 d . . .
H28A H 1.2213 0.5096 0.1635 0.131 Uiso 1 1 calc R . .
H28B H 1.1151 0.5596 0.1825 0.131 Uiso 1 1 calc R . .
C29 C 1.0464(4) 0.4297(3) 0.0871(3) 0.0754(14) Uani 1 1 d . . .
H29A H 1.0172 0.4627 0.0598 0.090 Uiso 1 1 calc R . .
H29B H 1.0974 0.3949 0.0530 0.090 Uiso 1 1 calc R . .
O1 O 0.7715(3) 0.4609(2) 0.05332(19) 0.0697(8) Uani 1 1 d . . .
O2 O 0.8088(2) 0.16080(18) 0.04776(15) 0.0495(6) Uani 1 1 d . . .
O3 O 0.9333(3) 0.36485(18) 0.10445(16) 0.0567(7) Uani 1 1 d . . .
B3 B 0.4820(5) 0.2462(3) -0.0257(3) 0.0540(12) Uani 1 1 d . . .
H3 H 0.4763 0.2136 -0.0916 0.065 Uiso 1 1 calc R . .
B4 B 0.4956(4) 0.1920(3) 0.0396(3) 0.0529(12) Uani 1 1 d . . .
H4 H 0.4928 0.1181 0.0198 0.064 Uiso 1 1 calc R . .
B5 B 0.5888(5) 0.2882(3) 0.1287(3) 0.0548(12) Uani 1 1 d . . .
H5 H 0.6584 0.2851 0.1712 0.066 Uiso 1 1 calc R . .
B6 B 0.4673(5) 0.4093(4) 0.1042(3) 0.0670(15) Uani 1 1 d . . .
H6 H 0.4580 0.4800 0.1248 0.080 Uiso 1 1 calc R . .
B7 B 0.3816(5) 0.3178(4) 0.0128(4) 0.0685(15) Uani 1 1 d . . .
H7 H 0.3164 0.3286 -0.0267 0.082 Uiso 1 1 calc R . .
B8 B 0.3446(5) 0.2085(4) 0.0231(3) 0.0684(15) Uani 1 1 d . . .
H8 H 0.2530 0.1474 -0.0094 0.082 Uiso 1 1 calc R . .
B9 B 0.4140(5) 0.2353(4) 0.1226(3) 0.0665(14) Uani 1 1 d . . .
H9 H 0.3684 0.1918 0.1561 0.080 Uiso 1 1 calc R . .
B10 B 0.4935(6) 0.3616(4) 0.1724(3) 0.0669(14) Uani 1 1 d . . .
H10 H 0.5026 0.4012 0.2378 0.080 Uiso 1 1 calc R . .
B11 B 0.3419(6) 0.3122(4) 0.1060(4) 0.0759(16) Uani 1 1 d . . .
H11 H 0.2489 0.3180 0.1281 0.091 Uiso 1 1 calc R . .
C1' C 0.2405(4) 0.6586(3) 0.5193(3) 0.0640(12) Uani 1 1 d . . .
C2' C 0.3228(4) 0.7241(3) 0.6051(3) 0.0601(11) Uani 1 1 d . . .
C11' C 0.2502(5) 0.5616(3) 0.4998(3) 0.0717(13) Uani 1 1 d . . .
H11C H 0.1729 0.5199 0.5117 0.086 Uiso 1 1 calc R . .
H11D H 0.2589 0.5312 0.4436 0.086 Uiso 1 1 calc R . .
C12' C 0.3658(5) 0.6553(3) 0.6281(3) 0.0691(13) Uani 1 1 d . . .
H12C H 0.4530 0.6875 0.6606 0.083 Uiso 1 1 calc R . .
H12D H 0.3028 0.6275 0.6577 0.083 Uiso 1 1 calc R . .
C13' C 0.5097(4) 0.5918(3) 0.3950(2) 0.0565(11) Uani 1 1 d . . .
H13C H 0.5189 0.5489 0.4183 0.068 Uiso 1 1 calc R . .
H13D H 0.4315 0.5601 0.3543 0.068 Uiso 1 1 calc R . .
C14' C 0.6308(4) 0.6337(3) 0.3651(2) 0.0541(11) Uani 1 1 d . . .
C15' C 0.7410(5) 0.6060(3) 0.3634(3) 0.0688(13) Uani 1 1 d . . .
H15B H 0.7363 0.5573 0.3797 0.083 Uiso 1 1 calc R . .
C16' C 0.8565(5) 0.6481(4) 0.3386(3) 0.0809(15) Uani 1 1 d . . .
H16B H 0.9284 0.6284 0.3391 0.097 Uiso 1 1 calc R . .
C17' C 0.8650(5) 0.7194(4) 0.3130(3) 0.0839(17) Uani 1 1 d . . .
H17B H 0.9415 0.7465 0.2944 0.101 Uiso 1 1 calc R . .
C18' C 0.7618(6) 0.7497(3) 0.3150(3) 0.0759(15) Uani 1 1 d . . .
H18B H 0.7681 0.7974 0.2971 0.091 Uiso 1 1 calc R . .
C19' C 0.6449(5) 0.7111(3) 0.3435(2) 0.0582(11) Uani 1 1 d . . .
C20' C 0.4277(5) 0.6829(4) 0.2818(3) 0.0858(16) Uani 1 1 d . . .
H20D H 0.4539 0.6949 0.2353 0.129 Uiso 1 1 calc R . .
H20E H 0.3478 0.6960 0.2940 0.129 Uiso 1 1 calc R . .
H20F H 0.4121 0.6172 0.2709 0.129 Uiso 1 1 calc R . .
C21' C 0.5740(6) 0.8454(3) 0.3572(3) 0.0900(17) Uani 1 1 d . . .
H21D H 0.5812 0.8446 0.3042 0.135 Uiso 1 1 calc R . .
H21E H 0.6579 0.8844 0.3913 0.135 Uiso 1 1 calc R . .
H21F H 0.5075 0.8714 0.3792 0.135 Uiso 1 1 calc R . .
C22' C 0.8417(5) 0.8847(4) 0.5253(3) 0.0823(15) Uani 1 1 d . . .
H22C H 0.8641 0.8842 0.4735 0.099 Uiso 1 1 calc R . .
H22D H 0.8518 0.8297 0.5304 0.099 Uiso 1 1 calc R . .
C23' C 0.9280(6) 0.9744(5) 0.5916(4) 0.119(3) Uani 1 1 d . . .
H23C H 0.9538 0.9614 0.6361 0.143 Uiso 1 1 calc R . .
H23D H 1.0077 1.0043 0.5730 0.143 Uiso 1 1 calc R . .
C24' C 0.8493(7) 1.0374(4) 0.6172(4) 0.112(2) Uani 1 1 d . . .
H24C H 0.8895 1.0938 0.6062 0.135 Uiso 1 1 calc R . .
H24D H 0.8460 1.0577 0.6745 0.135 Uiso 1 1 calc R . .
C25' C 0.7120(6) 0.9816(3) 0.5707(3) 0.0906(17) Uani 1 1 d . . .
H25C H 0.6458 0.9875 0.6065 0.109 Uiso 1 1 calc R . .
H25D H 0.6972 1.0043 0.5304 0.109 Uiso 1 1 calc R . .
C26' C 0.6985(5) 0.6535(3) 0.5767(3) 0.0678(13) Uani 1 1 d . . .
H26C H 0.7637 0.6524 0.5399 0.081 Uiso 1 1 calc R . .
H26D H 0.6239 0.5934 0.5536 0.081 Uiso 1 1 calc R . .
C27' C 0.7586(5) 0.6684(4) 0.6571(3) 0.0827(15) Uani 1 1 d . . .
H27C H 0.6941 0.6328 0.6812 0.099 Uiso 1 1 calc R . .
H27D H 0.8347 0.6483 0.6523 0.099 Uiso 1 1 calc R . .
C28' C 0.7996(5) 0.7734(4) 0.7060(3) 0.0825(16) Uani 1 1 d . . .
H28C H 0.7912 0.7864 0.7621 0.099 Uiso 1 1 calc R . .
H28D H 0.8912 0.8059 0.7024 0.099 Uiso 1 1 calc R . .
C29' C 0.7110(5) 0.8052(3) 0.6723(3) 0.0808(15) Uani 1 1 d . . .
H29C H 0.7596 0.8668 0.6713 0.097 Uiso 1 1 calc R . .
H29D H 0.6407 0.8117 0.7048 0.097 Uiso 1 1 calc R . .
O1' O 0.3683(3) 0.5836(2) 0.55170(19) 0.0780(9) Uani 1 1 d . . .
O2' O 0.7050(3) 0.88289(19) 0.53280(16) 0.0606(7) Uani 1 1 d . . .
O3' O 0.6549(3) 0.73329(18) 0.59050(15) 0.0567(7) Uani 1 1 d . . .
B3' B 0.4026(6) 0.8336(4) 0.6139(3) 0.0675(15) Uani 1 1 d . . .
H3' H 0.4975 0.8788 0.6543 0.081 Uiso 1 1 calc R . .
B4' B 0.3553(5) 0.8371(4) 0.5231(4) 0.0700(15) Uani 1 1 d . . .
H4' H 0.4127 0.8891 0.4996 0.084 Uiso 1 1 calc R . .
B5' B 0.2561(5) 0.7172(4) 0.4609(4) 0.0713(16) Uani 1 1 d . . .
H5' H 0.2477 0.6812 0.3950 0.086 Uiso 1 1 calc R . .
B6' B 0.1524(6) 0.6911(5) 0.5981(4) 0.0873(19) Uani 1 1 d . . .
H6' H 0.0859 0.6433 0.6225 0.105 Uiso 1 1 calc R . .
B7' B 0.2602(7) 0.8071(5) 0.6623(5) 0.094(2) Uani 1 1 d . . .
H7' H 0.2652 0.8349 0.7282 0.113 Uiso 1 1 calc R . .
B8' B 0.2765(7) 0.8797(5) 0.6072(5) 0.096(2) Uani 1 1 d . . .
H8' H 0.2904 0.9559 0.6382 0.115 Uiso 1 1 calc R . .
B9' B 0.1816(6) 0.8050(5) 0.5095(5) 0.099(2) Uani 1 1 d . . .
H9' H 0.1325 0.8325 0.4758 0.119 Uiso 1 1 calc R . .
B10' B 0.1064(6) 0.6865(5) 0.5035(5) 0.096(2) Uani 1 1 d . . .
H10' H 0.0108 0.6360 0.4659 0.115 Uiso 1 1 calc R . .
B11' B 0.1212(7) 0.7872(6) 0.5946(6) 0.115(3) Uani 1 1 d . . .
H11' H 0.0336 0.8037 0.6167 0.138 Uiso 1 1 calc R . .


_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
Y1' O2' 2.366(3) . ?
Y1' O3' 2.377(3) . ?
Y1' C13' 2.398(4) . ?
Y1' B4' 2.588(5) . ?
Y1' N1' 2.625(3) . ?
Y1' B3' 2.660(5) . ?
Y1' B5' 2.710(5) . ?
Y1' C2' 2.910(4) . ?
Y1' C14' 2.916(4) . ?
Y1' C1' 2.932(4) . ?
Y1' C19' 3.035(4) . ?
N1' C19' 1.452(6) . ?
N1' C21' 1.484(5) . ?
N1' C20' 1.498(5) . ?
Y1 O2 2.362(2) . ?
Y1 O3 2.403(2) . ?
Y1 C13 2.415(4) . ?
Y1 B4 2.618(5) . ?
Y1 N1 2.657(3) . ?
Y1 B5 2.682(5) . ?
Y1 B3 2.700(4) . ?
Y1 C1 2.878(4) . ?
Y1 C2 2.879(4) . ?
Y1 O1 2.885(3) . ?
Y1 C14 2.971(4) . ?
N1 C19 1.457(5) . ?
N1 C21 1.480(5) . ?
N1 C20 1.496(5) . ?
C1 C11 1.514(6) . ?
C1 C2 1.553(5) . ?
C1 B5 1.639(6) . ?
C1 B10 1.697(7) . ?
C1 B6 1.732(6) . ?
C2 C12 1.499(6) . ?
C2 B3 1.637(6) . ?
C2 B7 1.713(7) . ?
C2 B6 1.745(7) . ?
C11 O1 1.438(5) . ?
C12 O1 1.453(5) . ?
C13 C14 1.474(6) . ?
C14 C15 1.397(6) . ?
C14 C19 1.414(5) . ?
C15 C16 1.373(7) . ?
C16 C17 1.358(7) . ?
C17 C18 1.385(7) . ?
C18 C19 1.380(6) . ?
C22 O2 1.460(5) . ?
C22 C23 1.481(6) . ?
C23 C24 1.428(7) . ?
C24 C25 1.448(6) . ?
C25 O2 1.459(5) . ?
C26 O3 1.449(5) . ?
C26 C27 1.454(7) . ?
C27 C28 1.451(7) . ?
C28 C29 1.487(6) . ?
C29 O3 1.450(5) . ?
B3 B4 1.754(7) . ?
B3 B8 1.784(7) . ?
B3 B7 1.792(7) . ?
B4 B5 1.756(7) . ?
B4 B9 1.773(7) . ?
B4 B8 1.774(7) . ?
B5 B9 1.778(7) . ?
B5 B10 1.784(7) . ?
B6 B11 1.716(8) . ?
B6 B7 1.735(7) . ?
B6 B10 1.754(8) . ?
B7 B8 1.766(8) . ?
B7 B11 1.776(9) . ?
B8 B9 1.785(8) . ?
B8 B11 1.785(8) . ?
B9 B10 1.778(8) . ?
B9 B11 1.780(8) . ?
B10 B11 1.775(8) . ?
C1' C11' 1.511(6) . ?
C1' C2' 1.564(6) . ?
C1' B5' 1.649(6) . ?
C1' B10' 1.703(7) . ?
C1' B6' 1.730(8) . ?
C2' C12' 1.524(6) . ?
C2' B3' 1.640(7) . ?
C2' B7' 1.694(7) . ?
C2' B6' 1.724(7) . ?
C11' O1' 1.438(5) . ?
C12' O1' 1.436(5) . ?
C13' C14' 1.471(6) . ?
C14' C15' 1.397(6) . ?
C14' C19' 1.414(6) . ?
C15' C16' 1.379(7) . ?
C16' C17' 1.377(7) . ?
C17' C18' 1.350(7) . ?
C18' C19' 1.408(6) . ?
C22' O2' 1.472(6) . ?
C22' C23' 1.479(7) . ?
C23' C24' 1.478(9) . ?
C24' C25' 1.498(7) . ?
C25' O2' 1.453(5) . ?
C26' O3' 1.450(5) . ?
C26' C27' 1.493(6) . ?
C27' C28' 1.490(7) . ?
C28' C29' 1.451(6) . ?
C29' O3' 1.461(5) . ?
B3' B4' 1.749(8) . ?
B3' B8' 1.774(8) . ?
B3' B7' 1.784(8) . ?
B4' B9' 1.760(8) . ?
B4' B8' 1.766(9) . ?
B4' B5' 1.771(8) . ?
B5' B10' 1.797(8) . ?
B5' B9' 1.801(9) . ?
B6' B11' 1.719(9) . ?
B6' B10' 1.753(9) . ?
B6' B7' 1.765(10) . ?
B7' B8' 1.782(9) . ?
B7' B11' 1.795(11) . ?
B8' B11' 1.785(11) . ?
B8' B9' 1.786(11) . ?
B9' B11' 1.768(10) . ?
B9' B10' 1.780(9) . ?
B10' B11' 1.784(12) . ?

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
O2' Y1' O3' 75.03(9) . . ?
O2' Y1' C13' 121.77(12) . . ?
O3' Y1' C13' 91.42(12) . . ?
O2' Y1' B4' 92.53(15) . . ?
O3' Y1' B4' 127.46(15) . . ?
C13' Y1' B4' 135.17(17) . . ?
O2' Y1' N1' 81.85(10) . . ?
O3' Y1' N1' 134.35(11) . . ?
C13' Y1' N1' 68.27(12) . . ?
B4' Y1' N1' 91.86(16) . . ?
O2' Y1' B3' 89.93(14) . . ?
O3' Y1' B3' 89.36(14) . . ?
C13' Y1' B3' 147.31(16) . . ?
B4' Y1' B3' 38.91(18) . . ?
N1' Y1' B3' 129.85(15) . . ?
O2' Y1' B5' 129.20(14) . . ?
O3' Y1' B5' 139.38(14) . . ?
C13' Y1' B5' 97.67(18) . . ?
B4' Y1' B5' 38.98(18) . . ?
N1' Y1' B5' 85.22(15) . . ?
B3' Y1' B5' 62.52(19) . . ?
O2' Y1' C2' 120.17(11) . . ?
O3' Y1' C2' 83.67(11) . . ?
C13' Y1' C2' 113.85(13) . . ?
B4' Y1' C2' 58.74(15) . . ?
N1' Y1' C2' 141.65(12) . . ?
B3' Y1' C2' 33.88(14) . . ?
B5' Y1' C2' 56.43(15) . . ?
O2' Y1' C14' 92.31(11) . . ?
O3' Y1' C14' 89.76(11) . . ?
C13' Y1' C14' 30.18(12) . . ?
B4' Y1' C14' 142.37(16) . . ?
N1' Y1' C14' 52.07(12) . . ?
B3' Y1' C14' 177.31(14) . . ?
B5' Y1' C14' 116.91(16) . . ?
C2' Y1' C14' 143.45(12) . . ?
O2' Y1' C1' 145.87(12) . . ?
O3' Y1' C1' 106.81(11) . . ?
C13' Y1' C1' 92.36(14) . . ?
B4' Y1' C1' 58.60(15) . . ?
N1' Y1' C1' 114.17(12) . . ?
B3' Y1' C1' 56.38(16) . . ?
B5' Y1' C1' 33.69(13) . . ?
C2' Y1' C1' 31.05(12) . . ?
C14' Y1' C1' 121.54(12) . . ?
O2' Y1' C19' 76.51(10) . . ?
O3' Y1' C19' 106.68(11) . . ?
C13' Y1' C19' 53.36(12) . . ?
B4' Y1' C19' 119.84(16) . . ?
N1' Y1' C19' 28.57(11) . . ?
B3' Y1' C19' 155.12(14) . . ?
B5' Y1' C19' 110.47(16) . . ?
C2' Y1' C19' 162.70(12) . . ?
C14' Y1' C19' 27.39(11) . . ?
C1' Y1' C19' 131.84(12) . . ?
C19' N1' C21' 113.9(4) . . ?
C19' N1' C20' 109.9(4) . . ?
C21' N1' C20' 107.6(3) . . ?
C19' N1' Y1' 91.6(2) . . ?
C21' N1' Y1' 111.5(3) . . ?
C20' N1' Y1' 121.8(3) . . ?
O2 Y1 O3 74.14(9) . . ?
O2 Y1 C13 115.98(12) . . ?
O3 Y1 C13 91.78(12) . . ?
O2 Y1 B4 91.87(12) . . ?
O3 Y1 B4 127.17(13) . . ?
C13 Y1 B4 138.12(15) . . ?
O2 Y1 N1 81.54(9) . . ?
O3 Y1 N1 136.29(10) . . ?
C13 Y1 N1 67.00(12) . . ?
B4 Y1 N1 88.72(13) . . ?
O2 Y1 B5 90.83(12) . . ?
O3 Y1 B5 89.82(13) . . ?
C13 Y1 B5 152.50(15) . . ?
B4 Y1 B5 38.68(15) . . ?
N1 Y1 B5 126.78(13) . . ?
O2 Y1 B3 127.57(12) . . ?
O3 Y1 B3 141.47(12) . . ?
C13 Y1 B3 102.13(15) . . ?
B4 Y1 B3 38.46(15) . . ?
N1 Y1 B3 81.86(12) . . ?
B5 Y1 B3 61.85(15) . . ?
O2 Y1 C1 121.63(10) . . ?
O3 Y1 C1 85.42(10) . . ?
C13 Y1 C1 118.77(13) . . ?
B4 Y1 C1 58.91(13) . . ?
N1 Y1 C1 138.18(10) . . ?
B5 Y1 C1 34.07(13) . . ?
B3 Y1 C1 56.33(13) . . ?
O2 Y1 C2 146.76(10) . . ?
O3 Y1 C2 109.34(10) . . ?
C13 Y1 C2 97.14(13) . . ?
B4 Y1 C2 58.98(13) . . ?
N1 Y1 C2 110.86(11) . . ?
B5 Y1 C2 56.70(13) . . ?
B3 Y1 C2 33.94(12) . . ?
C1 Y1 C2 31.31(11) . . ?
O2 Y1 O1 142.24(9) . . ?
O3 Y1 O1 69.24(9) . . ?
C13 Y1 O1 74.65(12) . . ?
B4 Y1 O1 102.80(12) . . ?
N1 Y1 O1 132.60(9) . . ?
B5 Y1 O1 80.31(12) . . ?
B3 Y1 O1 80.00(12) . . ?
C1 Y1 O1 47.38(10) . . ?
C2 Y1 O1 47.16(10) . . ?
O2 Y1 C14 87.54(10) . . ?
O3 Y1 C14 91.50(10) . . ?
C13 Y1 C14 29.51(12) . . ?
B4 Y1 C14 139.51(13) . . ?
N1 Y1 C14 51.14(10) . . ?
B5 Y1 C14 177.55(13) . . ?
B3 Y1 C14 117.89(13) . . ?
C1 Y1 C14 148.15(11) . . ?
C2 Y1 C14 124.64(11) . . ?
O1 Y1 C14 102.09(10) . . ?
C19 N1 C21 113.7(3) . . ?
C19 N1 C20 109.8(3) . . ?
C21 N1 C20 106.7(3) . . ?
C19 N1 Y1 92.7(2) . . ?
C21 N1 Y1 111.8(2) . . ?
C20 N1 Y1 121.7(2) . . ?
C11 C1 C2 102.7(3) . . ?
C11 C1 B5 130.6(4) . . ?
C2 C1 B5 111.9(3) . . ?
C11 C1 B10 130.0(4) . . ?
C2 C1 B10 113.7(3) . . ?
B5 C1 B10 64.6(3) . . ?
C11 C1 B6 111.3(3) . . ?
C2 C1 B6 63.9(3) . . ?
B5 C1 B6 115.1(4) . . ?
B10 C1 B6 61.5(3) . . ?
C11 C1 Y1 91.7(2) . . ?
C2 C1 Y1 74.4(2) . . ?
B5 C1 Y1 66.4(2) . . ?
B10 C1 Y1 129.5(3) . . ?
B6 C1 Y1 135.5(2) . . ?
C12 C2 C1 104.9(3) . . ?
C12 C2 B3 128.9(4) . . ?
C1 C2 B3 111.5(3) . . ?
C12 C2 B7 130.9(3) . . ?
C1 C2 B7 111.4(4) . . ?
B3 C2 B7 64.6(3) . . ?
C12 C2 B6 113.7(4) . . ?
C1 C2 B6 63.0(3) . . ?
B3 C2 B6 114.3(4) . . ?
B7 C2 B6 60.2(3) . . ?
C12 C2 Y1 90.9(2) . . ?
C1 C2 Y1 74.3(2) . . ?
B3 C2 Y1 67.0(2) . . ?
B7 C2 Y1 129.6(3) . . ?
B6 C2 Y1 134.6(3) . . ?
O1 C11 C1 103.3(3) . . ?
O1 C12 C2 102.7(3) . . ?
C14 C13 Y1 96.7(2) . . ?
C15 C14 C19 116.4(4) . . ?
C15 C14 C13 123.5(4) . . ?
C19 C14 C13 119.9(4) . . ?
C15 C14 Y1 134.4(3) . . ?
C19 C14 Y1 81.3(2) . . ?
C13 C14 Y1 53.8(2) . . ?
C16 C15 C14 122.0(5) . . ?
C17 C16 C15 120.7(5) . . ?
C16 C17 C18 119.5(5) . . ?
C19 C18 C17 120.6(5) . . ?
C18 C19 C14 120.7(4) . . ?
C18 C19 N1 122.4(4) . . ?
C14 C19 N1 116.8(3) . . ?
O2 C22 C23 106.0(4) . . ?
C24 C23 C22 106.1(4) . . ?
C23 C24 C25 109.3(4) . . ?
C24 C25 O2 106.6(4) . . ?
O3 C26 C27 107.3(4) . . ?
C28 C27 C26 108.4(4) . . ?
C27 C28 C29 106.8(4) . . ?
O3 C29 C28 105.9(4) . . ?
C11 O1 C12 103.7(3) . . ?
C11 O1 Y1 93.1(2) . . ?
C12 O1 Y1 91.6(2) . . ?
C25 O2 C22 108.0(3) . . ?
C25 O2 Y1 125.2(2) . . ?
C22 O2 Y1 126.6(2) . . ?
C26 O3 C29 108.7(3) . . ?
C26 O3 Y1 128.4(2) . . ?
C29 O3 Y1 122.9(2) . . ?
C2 B3 B4 106.4(3) . . ?
C2 B3 B8 105.1(4) . . ?
B4 B3 B8 60.2(3) . . ?
C2 B3 B7 59.7(3) . . ?
B4 B3 B7 108.5(4) . . ?
B8 B3 B7 59.2(3) . . ?
C2 B3 Y1 79.0(2) . . ?
B4 B3 Y1 68.2(2) . . ?
B8 B3 Y1 127.3(3) . . ?
B7 B3 Y1 136.5(3) . . ?
B3 B4 B5 104.0(3) . . ?
B3 B4 B9 107.8(4) . . ?
B5 B4 B9 60.5(3) . . ?
B3 B4 B8 60.8(3) . . ?
B5 B4 B8 107.4(4) . . ?
B9 B4 B8 60.4(3) . . ?
B3 B4 Y1 73.3(2) . . ?
B5 B4 Y1 72.6(2) . . ?
B9 B4 Y1 132.1(3) . . ?
B8 B4 Y1 132.9(3) . . ?
C1 B5 B4 106.0(3) . . ?
C1 B5 B9 104.8(3) . . ?
B4 B5 B9 60.2(3) . . ?
C1 B5 B10 59.3(3) . . ?
B4 B5 B10 109.2(4) . . ?
B9 B5 B10 59.9(3) . . ?
C1 B5 Y1 79.5(2) . . ?
B4 B5 Y1 68.7(2) . . ?
B9 B5 Y1 128.0(3) . . ?
B10 B5 Y1 137.0(3) . . ?
B11 B6 C1 104.4(4) . . ?
B11 B6 B7 62.0(3) . . ?
C1 B6 B7 102.3(3) . . ?
B11 B6 C2 105.2(4) . . ?
C1 B6 C2 53.1(2) . . ?
B7 B6 C2 59.0(3) . . ?
B11 B6 B10 61.5(3) . . ?
C1 B6 B10 58.3(3) . . ?
B7 B6 B10 110.2(4) . . ?
C2 B6 B10 102.2(3) . . ?
C2 B7 B6 60.8(3) . . ?
C2 B7 B8 102.7(3) . . ?
B6 B7 B8 107.6(4) . . ?
C2 B7 B11 104.0(4) . . ?
B6 B7 B11 58.5(3) . . ?
B8 B7 B11 60.5(3) . . ?
C2 B7 B3 55.6(2) . . ?
B6 B7 B3 107.3(3) . . ?
B8 B7 B3 60.2(3) . . ?
B11 B7 B3 107.5(4) . . ?
B7 B8 B4 108.8(4) . . ?
B7 B8 B3 60.6(3) . . ?
B4 B8 B3 59.0(3) . . ?
B7 B8 B9 107.7(4) . . ?
B4 B8 B9 59.8(3) . . ?
B3 B8 B9 106.0(3) . . ?
B7 B8 B11 60.0(3) . . ?
B4 B8 B11 108.3(4) . . ?
B3 B8 B11 107.5(4) . . ?
B9 B8 B11 59.8(3) . . ?
B4 B9 B5 59.3(3) . . ?
B4 B9 B10 108.7(4) . . ?
B5 B9 B10 60.2(3) . . ?
B4 B9 B11 108.6(4) . . ?
B5 B9 B11 107.1(4) . . ?
B10 B9 B11 59.9(3) . . ?
B4 B9 B8 59.8(3) . . ?
B5 B9 B8 106.0(4) . . ?
B10 B9 B8 107.7(4) . . ?
B11 B9 B8 60.1(3) . . ?
C1 B10 B6 60.2(3) . . ?
C1 B10 B11 103.3(4) . . ?
B6 B10 B11 58.2(3) . . ?
C1 B10 B9 102.4(3) . . ?
B6 B10 B9 106.7(4) . . ?
B11 B10 B9 60.1(3) . . ?
C1 B10 B5 56.1(3) . . ?
B6 B10 B5 107.1(4) . . ?
B11 B10 B5 107.1(4) . . ?
B9 B10 B5 59.9(3) . . ?
B6 B11 B10 60.3(3) . . ?
B6 B11 B7 59.5(3) . . ?
B10 B11 B7 107.4(4) . . ?
B6 B11 B9 108.4(4) . . ?
B10 B11 B9 60.0(3) . . ?
B7 B11 B9 107.5(4) . . ?
B6 B11 B8 107.6(4) . . ?
B10 B11 B8 107.8(4) . . ?
B7 B11 B8 59.5(3) . . ?
B9 B11 B8 60.1(3) . . ?
C11' C1' C2' 105.3(3) . . ?
C11' C1' B5' 128.5(4) . . ?
C2' C1' B5' 111.9(4) . . ?
C11' C1' B10' 129.4(4) . . ?
C2' C1' B10' 112.5(4) . . ?
B5' C1' B10' 64.8(3) . . ?
C11' C1' B6' 112.7(4) . . ?
C2' C1' B6' 62.9(3) . . ?
B5' C1' B6' 115.4(4) . . ?
B10' C1' B6' 61.4(4) . . ?
C11' C1' Y1' 93.4(3) . . ?
C2' C1' Y1' 73.7(2) . . ?
B5' C1' Y1' 65.7(2) . . ?
B10' C1' Y1' 128.3(3) . . ?
B6' C1' Y1' 133.5(3) . . ?
C12' C2' C1' 102.9(4) . . ?
C12' C2' B3' 132.2(4) . . ?
C1' C2' B3' 111.7(3) . . ?
C12' C2' B7' 128.2(4) . . ?
C1' C2' B7' 113.8(4) . . ?
B3' C2' B7' 64.7(3) . . ?
C12' C2' B6' 109.2(4) . . ?
C1' C2' B6' 63.3(3) . . ?
B3' C2' B6' 115.3(4) . . ?
B7' C2' B6' 62.2(4) . . ?
C12' C2' Y1' 95.1(3) . . ?
C1' C2' Y1' 75.3(2) . . ?
B3' C2' Y1' 64.7(2) . . ?
B7' C2' Y1' 127.9(3) . . ?
B6' C2' Y1' 135.3(3) . . ?
O1' C11' C1' 103.2(3) . . ?
O1' C12' C2' 103.4(3) . . ?
C14' C13' Y1' 94.8(2) . . ?
C15' C14' C19' 116.6(4) . . ?
C15' C14' C13' 122.6(4) . . ?
C19' C14' C13' 120.5(4) . . ?
C15' C14' Y1' 133.5(3) . . ?
C19' C14' Y1' 81.0(3) . . ?
C13' C14' Y1' 55.0(2) . . ?
C16' C15' C14' 122.6(5) . . ?
C17' C16' C15' 119.7(5) . . ?
C18' C17' C16' 119.8(5) . . ?
C17' C18' C19' 121.8(5) . . ?
C18' C19' C14' 119.3(5) . . ?
C18' C19' N1' 123.5(4) . . ?
C14' C19' N1' 117.2(4) . . ?
C18' C19' Y1' 142.1(3) . . ?
C14' C19' Y1' 71.6(2) . . ?
N1' C19' Y1' 59.8(2) . . ?
O2' C22' C23' 105.8(5) . . ?
C24' C23' C22' 106.4(5) . . ?
C23' C24' C25' 107.7(5) . . ?
O2' C25' C24' 105.4(5) . . ?
O3' C26' C27' 106.2(4) . . ?
C28' C27' C26' 104.6(4) . . ?
C29' C28' C27' 105.9(4) . . ?
C28' C29' O3' 107.5(4) . . ?
C12' O1' C11' 106.7(4) . . ?
C25' O2' C22' 107.3(3) . . ?
C25' O2' Y1' 127.9(3) . . ?
C22' O2' Y1' 124.8(3) . . ?
C26' O3' C29' 108.5(3) . . ?
C26' O3' Y1' 124.8(2) . . ?
C29' O3' Y1' 126.7(3) . . ?
C2' B3' B4' 106.2(4) . . ?
C2' B3' B8' 104.9(4) . . ?
B4' B3' B8' 60.2(4) . . ?
C2' B3' B7' 59.1(3) . . ?
B4' B3' B7' 109.3(4) . . ?
B8' B3' B7' 60.1(3) . . ?
C2' B3' Y1' 81.4(2) . . ?
B4' B3' Y1' 68.3(3) . . ?
B8' B3' Y1' 127.9(4) . . ?
B7' B3' Y1' 138.8(4) . . ?
B3' B4' B9' 107.9(4) . . ?
B3' B4' B8' 60.6(3) . . ?
B9' B4' B8' 60.9(4) . . ?
B3' B4' B5' 104.6(4) . . ?
B9' B4' B5' 61.3(4) . . ?
B8' B4' B5' 109.0(4) . . ?
B3' B4' Y1' 72.8(2) . . ?
B9' B4' Y1' 134.4(4) . . ?
B8' B4' Y1' 132.7(3) . . ?
B5' B4' Y1' 74.2(3) . . ?
C1' B5' B4' 105.2(4) . . ?
C1' B5' B10' 59.0(3) . . ?
B4' B5' B10' 107.7(5) . . ?
C1' B5' B9' 103.7(4) . . ?
B4' B5' B9' 59.0(3) . . ?
B10' B5' B9' 59.3(4) . . ?
C1' B5' Y1' 80.6(2) . . ?
B4' B5' Y1' 66.8(2) . . ?
B10' B5' Y1' 137.0(3) . . ?
B9' B5' Y1' 124.9(4) . . ?
B11' B6' C2' 104.3(5) . . ?
B11' B6' C1' 104.7(4) . . ?
C2' B6' C1' 53.8(3) . . ?
B11' B6' B10' 61.8(4) . . ?
C2' B6' B10' 102.7(4) . . ?
C1' B6' B10' 58.5(3) . . ?
B11' B6' B7' 62.0(4) . . ?
C2' B6' B7' 58.1(3) . . ?
C1' B6' B7' 102.7(4) . . ?
B10' B6' B7' 110.9(5) . . ?
C2' B7' B6' 59.7(3) . . ?
C2' B7' B8' 102.4(4) . . ?
B6' B7' B8' 106.4(5) . . ?
C2' B7' B3' 56.2(3) . . ?
B6' B7' B3' 106.4(4) . . ?
B8' B7' B3' 59.7(3) . . ?
C2' B7' B11' 102.4(5) . . ?
B6' B7' B11' 57.7(4) . . ?
B8' B7' B11' 59.9(4) . . ?
B3' B7' B11' 106.1(5) . . ?
B4' B8' B3' 59.2(3) . . ?
B4' B8' B7' 108.7(4) . . ?
B3' B8' B7' 60.2(3) . . ?
B4' B8' B11' 107.5(5) . . ?
B3' B8' B11' 106.9(4) . . ?
B7' B8' B11' 60.4(4) . . ?
B4' B8' B9' 59.4(4) . . ?
B3' B8' B9' 105.6(5) . . ?
B7' B8' B9' 107.8(5) . . ?
B11' B8' B9' 59.4(4) . . ?
B4' B9' B11' 108.5(5) . . ?
B4' B9' B10' 109.0(4) . . ?
B11' B9' B10' 60.4(4) . . ?
B4' B9' B8' 59.7(4) . . ?
B11' B9' B8' 60.3(4) . . ?
B10' B9' B8' 108.6(5) . . ?
B4' B9' B5' 59.7(3) . . ?
B11' B9' B5' 107.7(4) . . ?
B10' B9' B5' 60.2(4) . . ?
B8' B9' B5' 106.8(4) . . ?
C1' B10' B6' 60.0(3) . . ?
C1' B10' B9' 102.4(4) . . ?
B6' B10' B9' 106.2(5) . . ?
C1' B10' B11' 103.0(5) . . ?
B6' B10' B11' 58.1(4) . . ?
B9' B10' B11' 59.5(4) . . ?
C1' B10' B5' 56.1(3) . . ?
B6' B10' B5' 107.1(4) . . ?
B9' B10' B5' 60.4(3) . . ?
B11' B10' B5' 107.2(5) . . ?
B6' B11' B9' 108.3(5) . . ?
B6' B11' B10' 60.0(4) . . ?
B9' B11' B10' 60.1(4) . . ?
B6' B11' B8' 108.3(5) . . ?
B9' B11' B8' 60.4(4) . . ?
B10' B11' B8' 108.5(5) . . ?
B6' B11' B7' 60.3(4) . . ?
B9' B11' B7' 108.0(5) . . ?
B10' B11' B7' 108.2(5) . . ?
B8' B11' B7' 59.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1041801'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H57 B9 N3 O3 Y'
_chemical_formula_weight         693.99

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   10.7773(19)
_cell_length_b                   22.095(4)
_cell_length_c                   18.481(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.295(4)
_cell_angle_gamma                90.00
_cell_volume                     4393.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    114
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5437
_exptl_absorpt_correction_T_max  0.6662
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43225
_diffrn_reflns_av_R_equivalents  0.1395
_diffrn_reflns_av_sigmaI/netI    0.1801
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.25
_reflns_number_total             15596
_reflns_number_gt                10056
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0853P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.478(9)
_refine_ls_number_reflns         15596
_refine_ls_number_parameters     830
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2101
_refine_ls_wR_factor_gt          0.1912
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.15587(6) 0.37043(3) 0.18875(4) 0.0360(2) Uani 1 1 d . . .
Y1' Y 0.38378(7) 0.38806(3) 0.78922(4) 0.0380(2) Uani 1 1 d . . .
O1 O 0.1084(6) 0.2686(3) 0.1181(3) 0.0474(16) Uani 1 1 d . . .
O2 O -0.0423(5) 0.3848(3) 0.1175(3) 0.0565(15) Uani 1 1 d D . .
O3 O 0.1180(6) 0.4729(3) 0.1481(4) 0.0578(18) Uani 1 1 d . . .
O1' O 0.4209(5) 0.4903(3) 0.8585(3) 0.0416(14) Uani 1 1 d . . .
O2' O 0.5805(5) 0.3750(4) 0.8625(3) 0.0642(17) Uani 1 1 d . . .
O3' O 0.4248(6) 0.2864(3) 0.8281(4) 0.0654(19) Uani 1 1 d . . .
N1' N 0.5032(6) 0.4349(3) 0.7005(3) 0.0419(17) Uani 1 1 d . . .
N2' N 0.5624(7) 0.2933(4) 0.4707(4) 0.059(2) Uani 1 1 d . . .
N3' N 0.4069(7) 0.3463(3) 0.6767(4) 0.0479(18) Uani 1 1 d . . .
N1 N 0.0372(6) 0.3243(3) 0.2789(3) 0.0371(16) Uani 1 1 d . . .
N2 N -0.0288(7) 0.4684(4) 0.5054(4) 0.057(2) Uani 1 1 d . . .
N3 N 0.1369(6) 0.4131(3) 0.3000(3) 0.0421(17) Uani 1 1 d . . .
C1 C 0.2966(7) 0.3120(4) 0.0907(4) 0.039(2) Uani 1 1 d . . .
C2 C 0.3151(7) 0.2763(4) 0.1656(4) 0.0360(19) Uani 1 1 d . . .
C11 C 0.1774(7) 0.2877(4) 0.0559(4) 0.044(2) Uani 1 1 d . . .
H11A H 0.1326 0.3187 0.0281 0.053 Uiso 1 1 calc R . .
H11B H 0.1929 0.2537 0.0245 0.053 Uiso 1 1 calc R . .
C12 C 0.1974(8) 0.2354(4) 0.1637(5) 0.049(2) Uani 1 1 d . . .
H12A H 0.2142 0.1961 0.1430 0.059 Uiso 1 1 calc R . .
H12B H 0.1681 0.2299 0.2119 0.059 Uiso 1 1 calc R . .
C13 C -0.0520(7) 0.2766(4) 0.2979(4) 0.0381(19) Uani 1 1 d . . .
H13A H -0.1138 0.2950 0.3280 0.046 Uiso 1 1 calc R . .
C14 C -0.1199(8) 0.2511(4) 0.2303(5) 0.053(2) Uani 1 1 d . . .
H14A H -0.1628 0.2834 0.2037 0.063 Uiso 1 1 calc R . .
H14B H -0.0604 0.2332 0.1992 0.063 Uiso 1 1 calc R . .
C15 C -0.2116(10) 0.2041(5) 0.2506(7) 0.078(3) Uani 1 1 d . . .
H15A H -0.2524 0.1874 0.2069 0.093 Uiso 1 1 calc R . .
H15B H -0.2747 0.2229 0.2785 0.093 Uiso 1 1 calc R . .
C16 C -0.1478(12) 0.1512(5) 0.2965(7) 0.093(4) Uani 1 1 d . . .
H16A H -0.2104 0.1232 0.3120 0.112 Uiso 1 1 calc R . .
H16B H -0.0911 0.1291 0.2673 0.112 Uiso 1 1 calc R . .
C17 C -0.0755(10) 0.1790(5) 0.3638(7) 0.077(3) Uani 1 1 d . . .
H17A H -0.1342 0.1969 0.3954 0.093 Uiso 1 1 calc R . .
H17B H -0.0313 0.1471 0.3906 0.093 Uiso 1 1 calc R . .
C18 C 0.0166(9) 0.2269(4) 0.3428(5) 0.059(3) Uani 1 1 d . . .
H18A H 0.0800 0.2087 0.3147 0.071 Uiso 1 1 calc R . .
H18B H 0.0570 0.2445 0.3862 0.071 Uiso 1 1 calc R . .
C19 C 0.0606(7) 0.3709(4) 0.3248(4) 0.0365(17) Uani 1 1 d . . .
C20 C -0.0002(7) 0.3784(4) 0.3962(4) 0.0381(19) Uani 1 1 d . . .
H20A H 0.0618 0.3908 0.4334 0.046 Uiso 1 1 calc R . .
H20B H -0.0345 0.3399 0.4106 0.046 Uiso 1 1 calc R . .
C21 C -0.1029(8) 0.4254(4) 0.3896(5) 0.044(2) Uani 1 1 d . . .
C22 C -0.1848(8) 0.4257(4) 0.3303(5) 0.049(2) Uani 1 1 d . . .
H22A H -0.1777 0.3959 0.2951 0.058 Uiso 1 1 calc R . .
C23 C -0.2799(9) 0.4695(5) 0.3205(7) 0.069(3) Uani 1 1 d . . .
H23A H -0.3385 0.4675 0.2816 0.083 Uiso 1 1 calc R . .
C24 C -0.2822(11) 0.5140(6) 0.3693(8) 0.087(4) Uani 1 1 d . . .
H24A H -0.3387 0.5454 0.3616 0.104 Uiso 1 1 calc R . .
C25 C -0.2014(10) 0.5148(6) 0.4324(7) 0.076(3) Uani 1 1 d . . .
H25A H -0.2089 0.5453 0.4666 0.092 Uiso 1 1 calc R . .
C26 C -0.1117(8) 0.4708(4) 0.4437(5) 0.051(2) Uani 1 1 d . . .
C27 C -0.0580(12) 0.4222(6) 0.5573(6) 0.094(4) Uani 1 1 d . . .
H27A H -0.0720 0.3844 0.5326 0.141 Uiso 1 1 calc R . .
H27B H -0.1314 0.4336 0.5810 0.141 Uiso 1 1 calc R . .
H27C H 0.0102 0.4180 0.5927 0.141 Uiso 1 1 calc R . .
C28 C -0.0045(11) 0.5278(6) 0.5381(6) 0.093(4) Uani 1 1 d . . .
H28A H 0.0159 0.5560 0.5012 0.139 Uiso 1 1 calc R . .
H28B H 0.0637 0.5248 0.5737 0.139 Uiso 1 1 calc R . .
H28C H -0.0773 0.5415 0.5609 0.139 Uiso 1 1 calc R . .
C29 C 0.1834(8) 0.4619(4) 0.3492(5) 0.049(2) Uani 1 1 d . . .
H29A H 0.1213 0.4686 0.3851 0.059 Uiso 1 1 calc R . .
C30 C 0.3074(9) 0.4449(5) 0.3906(5) 0.062(3) Uani 1 1 d . . .
H30A H 0.2961 0.4082 0.4182 0.074 Uiso 1 1 calc R . .
H30B H 0.3700 0.4371 0.3561 0.074 Uiso 1 1 calc R . .
C31 C 0.3508(12) 0.4938(6) 0.4401(6) 0.087(4) Uani 1 1 d . . .
H31A H 0.2920 0.4984 0.4775 0.104 Uiso 1 1 calc R . .
H31B H 0.4300 0.4821 0.4635 0.104 Uiso 1 1 calc R . .
C32 C 0.3654(12) 0.5523(6) 0.4041(8) 0.100(4) Uani 1 1 d . . .
H32A H 0.4320 0.5497 0.3712 0.120 Uiso 1 1 calc R . .
H32B H 0.3876 0.5830 0.4401 0.120 Uiso 1 1 calc R . .
C33 C 0.2445(12) 0.5706(5) 0.3619(7) 0.097(4) Uani 1 1 d . . .
H33A H 0.2584 0.6074 0.3349 0.116 Uiso 1 1 calc R . .
H33B H 0.1811 0.5790 0.3958 0.116 Uiso 1 1 calc R . .
C34 C 0.1972(9) 0.5195(4) 0.3082(6) 0.067(3) Uani 1 1 d . . .
H34A H 0.1178 0.5311 0.2848 0.080 Uiso 1 1 calc R . .
H34B H 0.2560 0.5139 0.2709 0.080 Uiso 1 1 calc R . .
C35 C -0.1184(10) 0.3492(6) 0.0693(6) 0.087(4) Uani 1 1 d . . .
H35A H -0.1904 0.3721 0.0530 0.130 Uiso 1 1 calc R . .
H35B H -0.1439 0.3134 0.0937 0.130 Uiso 1 1 calc R . .
H35C H -0.0724 0.3381 0.0283 0.130 Uiso 1 1 calc R . .
C36 C -0.0882(10) 0.4425(4) 0.1047(8) 0.100(5) Uani 1 1 d D . .
H36A H -0.1754 0.4438 0.1150 0.120 Uiso 1 1 calc R . .
H36D H -0.0811 0.4529 0.0541 0.120 Uiso 1 1 calc R . .
C37 C -0.0169(10) 0.4872(6) 0.1516(8) 0.103(5) Uani 1 1 d D . .
H37A H -0.0336 0.5280 0.1344 0.124 Uiso 1 1 calc R . .
H37D H -0.0413 0.4843 0.2012 0.124 Uiso 1 1 calc R . .
C38 C 0.1937(15) 0.5180(5) 0.1162(7) 0.115(6) Uani 1 1 d . . .
H38A H 0.1448 0.5536 0.1057 0.173 Uiso 1 1 calc R . .
H38B H 0.2245 0.5025 0.0722 0.173 Uiso 1 1 calc R . .
H38C H 0.2623 0.5281 0.1494 0.173 Uiso 1 1 calc R . .
C1' C 0.2165(8) 0.4787(4) 0.8113(5) 0.045(2) Uani 1 1 d . . .
C2' C 0.2347(7) 0.4461(4) 0.8860(4) 0.039(2) Uani 1 1 d . . .
C11' C 0.3255(8) 0.5208(4) 0.8113(5) 0.050(2) Uani 1 1 d . . .
H11C H 0.3535 0.5259 0.7627 0.060 Uiso 1 1 calc R . .
H11D H 0.3048 0.5601 0.8306 0.060 Uiso 1 1 calc R . .
C12' C 0.3507(8) 0.4719(5) 0.9226(5) 0.051(3) Uani 1 1 d . . .
H12C H 0.3326 0.5063 0.9527 0.061 Uiso 1 1 calc R . .
H12D H 0.3958 0.4417 0.9517 0.061 Uiso 1 1 calc R . .
C13' C 0.5852(8) 0.4840(4) 0.6818(5) 0.041(2) Uani 1 1 d . . .
H13B H 0.6484 0.4665 0.6519 0.050 Uiso 1 1 calc R . .
C14' C 0.5186(9) 0.5344(4) 0.6361(5) 0.058(3) Uani 1 1 d . . .
H14C H 0.4772 0.5166 0.5933 0.069 Uiso 1 1 calc R . .
H14D H 0.4557 0.5531 0.6643 0.069 Uiso 1 1 calc R . .
C15' C 0.6095(13) 0.5826(5) 0.6134(6) 0.085(4) Uani 1 1 d . . .
H15C H 0.6690 0.5647 0.5823 0.102 Uiso 1 1 calc R . .
H15D H 0.5647 0.6141 0.5861 0.102 Uiso 1 1 calc R . .
C16' C 0.6754(11) 0.6092(6) 0.6775(10) 0.119(6) Uani 1 1 d . . .
H16C H 0.6159 0.6316 0.7045 0.142 Uiso 1 1 calc R . .
H16D H 0.7360 0.6379 0.6614 0.142 Uiso 1 1 calc R . .
C17' C 0.7424(9) 0.5639(5) 0.7290(6) 0.068(3) Uani 1 1 d . . .
H17C H 0.7731 0.5849 0.7725 0.081 Uiso 1 1 calc R . .
H17D H 0.8133 0.5472 0.7058 0.081 Uiso 1 1 calc R . .
C18' C 0.6551(8) 0.5117(4) 0.7499(5) 0.049(2) Uani 1 1 d . . .
H18C H 0.5950 0.5270 0.7826 0.059 Uiso 1 1 calc R . .
H18D H 0.7036 0.4804 0.7752 0.059 Uiso 1 1 calc R . .
C19' C 0.4843(7) 0.3889(4) 0.6549(4) 0.042(2) Uani 1 1 d . . .
C20' C 0.5463(7) 0.3835(4) 0.5829(4) 0.045(2) Uani 1 1 d . . .
H20C H 0.4841 0.3740 0.5445 0.054 Uiso 1 1 calc R . .
H20D H 0.5845 0.4218 0.5714 0.054 Uiso 1 1 calc R . .
C21' C 0.6429(8) 0.3349(4) 0.5872(4) 0.041(2) Uani 1 1 d . . .
C22' C 0.7279(10) 0.3314(4) 0.6466(5) 0.061(3) Uani 1 1 d . . .
H22B H 0.7254 0.3614 0.6818 0.073 Uiso 1 1 calc R . .
C23' C 0.8162(10) 0.2859(6) 0.6565(7) 0.075(3) Uani 1 1 d . . .
H23B H 0.8718 0.2855 0.6969 0.089 Uiso 1 1 calc R . .
C24' C 0.8186(10) 0.2417(6) 0.6046(8) 0.090(4) Uani 1 1 d . . .
H24B H 0.8774 0.2109 0.6101 0.108 Uiso 1 1 calc R . .
C25' C 0.7332(11) 0.2413(5) 0.5421(7) 0.079(3) Uani 1 1 d . . .
H25B H 0.7347 0.2101 0.5084 0.095 Uiso 1 1 calc R . .
C26' C 0.6462(9) 0.2894(4) 0.5325(5) 0.056(3) Uani 1 1 d . . .
C27' C 0.5986(10) 0.3404(5) 0.4214(5) 0.076(3) Uani 1 1 d . . .
H27D H 0.6173 0.3768 0.4481 0.114 Uiso 1 1 calc R . .
H27E H 0.5317 0.3479 0.3860 0.114 Uiso 1 1 calc R . .
H27F H 0.6708 0.3276 0.3974 0.114 Uiso 1 1 calc R . .
C28' C 0.5344(13) 0.2354(5) 0.4338(6) 0.090(4) Uani 1 1 d . . .
H28D H 0.4786 0.2423 0.3923 0.135 Uiso 1 1 calc R . .
H28E H 0.4964 0.2083 0.4666 0.135 Uiso 1 1 calc R . .
H28F H 0.6100 0.2177 0.4186 0.135 Uiso 1 1 calc R . .
C29' C 0.3594(8) 0.2986(4) 0.6267(5) 0.048(2) Uani 1 1 d . . .
H29B H 0.4205 0.2925 0.5901 0.057 Uiso 1 1 calc R . .
C30' C 0.3440(9) 0.2390(4) 0.6661(5) 0.056(2) Uani 1 1 d . . .
H30C H 0.2870 0.2444 0.7044 0.068 Uiso 1 1 calc R . .
H30D H 0.4235 0.2262 0.6881 0.068 Uiso 1 1 calc R . .
C31' C 0.2924(14) 0.1893(5) 0.6120(8) 0.106(5) Uani 1 1 d . . .
H31C H 0.3534 0.1809 0.5767 0.128 Uiso 1 1 calc R . .
H31D H 0.2775 0.1523 0.6383 0.128 Uiso 1 1 calc R . .
C32' C 0.1744(12) 0.2102(6) 0.5740(7) 0.093(4) Uani 1 1 d . . .
H32C H 0.1453 0.1794 0.5397 0.112 Uiso 1 1 calc R . .
H32D H 0.1118 0.2151 0.6092 0.112 Uiso 1 1 calc R . .
C33' C 0.1887(13) 0.2671(6) 0.5355(7) 0.094(4) Uani 1 1 d . . .
H33C H 0.1091 0.2792 0.5131 0.112 Uiso 1 1 calc R . .
H33D H 0.2459 0.2614 0.4975 0.112 Uiso 1 1 calc R . .
C34' C 0.2392(9) 0.3186(5) 0.5882(5) 0.061(3) Uani 1 1 d . . .
H34C H 0.2529 0.3552 0.5609 0.074 Uiso 1 1 calc R . .
H34D H 0.1784 0.3274 0.6235 0.074 Uiso 1 1 calc R . .
C35' C 0.3528(10) 0.2387(5) 0.8605(6) 0.066(3) Uani 1 1 d . . .
H35D H 0.4030 0.2030 0.8668 0.099 Uiso 1 1 calc R . .
H35E H 0.2809 0.2297 0.8293 0.099 Uiso 1 1 calc R . .
H35F H 0.3269 0.2520 0.9068 0.099 Uiso 1 1 calc R . .
C38' C 0.6511(9) 0.4132(6) 0.9127(6) 0.086(4) Uani 1 1 d . . .
H38D H 0.7246 0.3922 0.9306 0.130 Uiso 1 1 calc R . .
H38E H 0.6015 0.4233 0.9525 0.130 Uiso 1 1 calc R . .
H38F H 0.6744 0.4496 0.8885 0.130 Uiso 1 1 calc R . .
B3' B 0.1942(8) 0.3738(5) 0.8790(5) 0.044(2) Uani 1 1 d . . .
H3' H 0.2354 0.3373 0.9130 0.053 Uiso 1 1 calc R . .
B4' B 0.1397(10) 0.3621(5) 0.7888(5) 0.056(3) Uani 1 1 d . . .
H4' H 0.1375 0.3179 0.7614 0.068 Uiso 1 1 calc R . .
B5' B 0.1635(9) 0.4344(5) 0.7475(5) 0.047(3) Uani 1 1 d . . .
H5' H 0.1829 0.4394 0.6901 0.056 Uiso 1 1 calc R . .
B6' B 0.1142(10) 0.4989(5) 0.8773(7) 0.058(3) Uani 1 1 d . . .
H6' H 0.1073 0.5424 0.9058 0.070 Uiso 1 1 calc R . .
B7' B 0.0970(9) 0.4276(5) 0.9234(5) 0.049(3) Uani 1 1 d . . .
H7' H 0.0790 0.4252 0.9813 0.059 Uiso 1 1 calc R . .
B8' B 0.0327(9) 0.3758(5) 0.8575(5) 0.052(3) Uani 1 1 d . . .
H8' H -0.0305 0.3398 0.8739 0.062 Uiso 1 1 calc R . .
B9' B 0.0124(9) 0.4147(5) 0.7726(6) 0.050(3) Uani 1 1 d . . .
H9' H -0.0646 0.4041 0.7330 0.060 Uiso 1 1 calc R . .
B10' B 0.0663(9) 0.4897(5) 0.7833(6) 0.050(3) Uani 1 1 d . . .
H10' H 0.0283 0.5277 0.7506 0.060 Uiso 1 1 calc R . .
B11' B -0.0136(10) 0.4539(5) 0.8527(6) 0.054(3) Uani 1 1 d . . .
H11' H -0.1076 0.4685 0.8652 0.064 Uiso 1 1 calc R . .
B3 B 0.3716(8) 0.3211(5) 0.2319(5) 0.036(2) Uani 1 1 d . . .
H3 H 0.3530 0.3176 0.2896 0.044 Uiso 1 1 calc R . .
B4 B 0.4020(7) 0.3894(5) 0.1893(5) 0.037(2) Uani 1 1 d . . .
H4 H 0.4080 0.4334 0.2172 0.044 Uiso 1 1 calc R . .
B5 B 0.3449(9) 0.3809(5) 0.0992(5) 0.046(2) Uani 1 1 d . . .
H5 H 0.3079 0.4190 0.0661 0.056 Uiso 1 1 calc R . .
B6 B 0.4121(9) 0.2565(5) 0.0970(6) 0.045(2) Uani 1 1 d . . .
H6 H 0.4139 0.2140 0.0662 0.054 Uiso 1 1 calc R . .
B7 B 0.4628(9) 0.2617(5) 0.1937(5) 0.049(3) Uani 1 1 d . . .
H7 H 0.4963 0.2223 0.2257 0.059 Uiso 1 1 calc R . .
B8 B 0.5232(10) 0.3375(5) 0.2044(5) 0.050(3) Uani 1 1 d . . .
H8 H 0.6007 0.3473 0.2440 0.059 Uiso 1 1 calc R . .
B9 B 0.5095(8) 0.3742(5) 0.1212(5) 0.047(2) Uani 1 1 d . . .
H9 H 0.5785 0.4077 0.1055 0.056 Uiso 1 1 calc R . .
B10 B 0.4330(11) 0.3266(5) 0.0552(6) 0.058(3) Uani 1 1 d . . .
H10 H 0.4480 0.3295 -0.0031 0.069 Uiso 1 1 calc R . .
B11 B 0.5502(9) 0.2968(5) 0.1223(5) 0.049(3) Uani 1 1 d . . .
H11 H 0.6423 0.2803 0.1089 0.058 Uiso 1 1 calc R . .
C37' C 0.6295(13) 0.3158(7) 0.8732(9) 0.110(5) Uani 1 1 d . . .
H37B H 0.6224 0.3031 0.9230 0.132 Uiso 1 1 calc R . .
H37C H 0.7165 0.3147 0.8622 0.132 Uiso 1 1 calc R . .
C36' C 0.5575(14) 0.2772(8) 0.8248(10) 0.139(7) Uani 1 1 d . . .
H36B H 0.5769 0.2354 0.8367 0.166 Uiso 1 1 calc R . .
H36C H 0.5808 0.2845 0.7757 0.166 Uiso 1 1 calc R . .


_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
Y1 N3 2.282(6) . ?
Y1 N1 2.386(6) . ?
Y1 O3 2.413(7) . ?
Y1 O2 2.464(5) . ?
Y1 O1 2.636(6) . ?
Y1 B3 2.649(9) . ?
Y1 B4 2.685(8) . ?
Y1 B5 2.708(9) . ?
Y1 C2 2.745(8) . ?
Y1 C1 2.751(8) . ?
Y1 C19 2.770(7) . ?
Y1' N3' 2.303(7) . ?
Y1' N1' 2.379(7) . ?
Y1' O3' 2.391(7) . ?
Y1' O2' 2.466(6) . ?
Y1' O1' 2.617(6) . ?
Y1' B5' 2.658(10) . ?
Y1' B4' 2.691(11) . ?
Y1' B3' 2.724(8) . ?
Y1' C1' 2.741(9) . ?
Y1' C19' 2.766(8) . ?
Y1' C2' 2.784(8) . ?
Y1' C11' 3.032(9) . ?
O1 C12 1.440(11) . ?
O1 C11 1.466(10) . ?
O2 C36 1.383(8) . ?
O2 C35 1.414(12) . ?
O3 C38 1.435(13) . ?
O3 C37 1.493(12) . ?
O1' C11' 1.472(10) . ?
O1' C12' 1.498(10) . ?
O2' C37' 1.419(15) . ?
O2' C38' 1.440(12) . ?
O3' C36' 1.449(15) . ?
O3' C35' 1.458(12) . ?
N1' C19' 1.328(11) . ?
N1' C13' 1.453(10) . ?
N2' C26' 1.417(12) . ?
N2' C27' 1.452(13) . ?
N2' C28' 1.474(13) . ?
N3' C19' 1.336(10) . ?
N3' C29' 1.472(10) . ?
N1 C19 1.348(10) . ?
N1 C13 1.483(10) . ?
N2 C26 1.409(12) . ?
N2 C27 1.448(14) . ?
N2 C28 1.461(14) . ?
N3 C19 1.341(10) . ?
N3 C29 1.478(10) . ?
C1 C11 1.503(11) . ?
C1 C2 1.597(11) . ?
C1 B5 1.614(13) . ?
C1 B10 1.675(14) . ?
C1 B6 1.747(13) . ?
C2 C12 1.556(11) . ?
C2 B3 1.663(12) . ?
C2 B7 1.678(13) . ?
C2 B6 1.745(13) . ?
C13 C14 1.519(11) . ?
C13 C18 1.540(11) . ?
C14 C15 1.496(14) . ?
C15 C16 1.579(16) . ?
C16 C17 1.556(15) . ?
C17 C18 1.516(14) . ?
C19 C20 1.516(10) . ?
C20 C21 1.517(11) . ?
C21 C22 1.368(11) . ?
C21 C26 1.424(12) . ?
C22 C23 1.415(13) . ?
C23 C24 1.335(16) . ?
C24 C25 1.414(16) . ?
C25 C26 1.378(14) . ?
C29 C34 1.495(14) . ?
C29 C30 1.547(12) . ?
C30 C31 1.473(15) . ?
C31 C32 1.467(18) . ?
C32 C33 1.534(16) . ?
C33 C34 1.569(14) . ?
C36 C37 1.498(9) . ?
C1' C11' 1.498(12) . ?
C1' C2' 1.560(11) . ?
C1' B5' 1.612(14) . ?
C1' B10' 1.689(13) . ?
C1' B6' 1.748(14) . ?
C2' C12' 1.500(11) . ?
C2' B3' 1.658(14) . ?
C2' B7' 1.722(13) . ?
C2' B6' 1.747(14) . ?
C13' C14' 1.549(12) . ?
C13' C18' 1.555(12) . ?
C14' C15' 1.523(14) . ?
C15' C16' 1.469(19) . ?
C16' C17' 1.531(17) . ?
C17' C18' 1.553(13) . ?
C19' C20' 1.527(10) . ?
C20' C21' 1.494(11) . ?
C21' C22' 1.390(12) . ?
C21' C26' 1.428(12) . ?
C22' C23' 1.390(14) . ?
C23' C24' 1.370(16) . ?
C24' C25' 1.436(16) . ?
C25' C26' 1.421(14) . ?
C29' C34' 1.508(12) . ?
C29' C30' 1.518(12) . ?
C30' C31' 1.566(14) . ?
C31' C32' 1.490(17) . ?
C32' C33' 1.457(17) . ?
C33' C34' 1.573(14) . ?
B3' B4' 1.754(13) . ?
B3' B8' 1.764(13) . ?
B3' B7' 1.811(14) . ?
B4' B8' 1.788(14) . ?
B4' B5' 1.794(15) . ?
B4' B9' 1.810(16) . ?
B5' B10' 1.762(16) . ?
B5' B9' 1.773(15) . ?
B6' B11' 1.738(16) . ?
B6' B10' 1.795(16) . ?
B6' B7' 1.807(16) . ?
B7' B8' 1.782(15) . ?
B7' B11' 1.812(15) . ?
B8' B9' 1.792(14) . ?
B8' B11' 1.798(16) . ?
B9' B11' 1.752(16) . ?
B9' B10' 1.762(16) . ?
B10' B11' 1.772(15) . ?
B3 B4 1.741(14) . ?
B3 B8 1.775(15) . ?
B3 B7 1.808(15) . ?
B4 B8 1.750(14) . ?
B4 B5 1.752(12) . ?
B4 B9 1.792(12) . ?
B5 B10 1.759(16) . ?
B5 B9 1.804(12) . ?
B6 B10 1.750(16) . ?
B6 B11 1.773(14) . ?
B6 B7 1.843(14) . ?
B7 B8 1.803(15) . ?
B7 B11 1.836(16) . ?
B8 B9 1.737(14) . ?
B8 B11 1.800(15) . ?
B9 B11 1.765(16) . ?
B9 B10 1.777(15) . ?
B10 B11 1.840(15) . ?
C37' C36' 1.431(19) . ?

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
N3 Y1 N1 57.8(2) . . ?
N3 Y1 O3 82.5(2) . . ?
N1 Y1 O3 122.0(2) . . ?
N3 Y1 O2 108.0(2) . . ?
N1 Y1 O2 86.9(2) . . ?
O3 Y1 O2 65.6(2) . . ?
N3 Y1 O1 140.7(2) . . ?
N1 Y1 O1 83.4(2) . . ?
O3 Y1 O1 128.5(2) . . ?
O2 Y1 O1 73.0(2) . . ?
N3 Y1 B3 91.2(3) . . ?
N1 Y1 B3 96.4(3) . . ?
O3 Y1 B3 127.5(3) . . ?
O2 Y1 B3 158.8(3) . . ?
O1 Y1 B3 86.6(3) . . ?
N3 Y1 B4 94.1(2) . . ?
N1 Y1 B4 129.3(3) . . ?
O3 Y1 B4 90.2(3) . . ?
O2 Y1 B4 143.9(2) . . ?
O1 Y1 B4 107.4(2) . . ?
B3 Y1 B4 38.1(3) . . ?
N3 Y1 B5 128.7(3) . . ?
N1 Y1 B5 156.3(3) . . ?
O3 Y1 B5 81.3(3) . . ?
O2 Y1 B5 108.8(2) . . ?
O1 Y1 B5 84.4(3) . . ?
B3 Y1 B5 62.7(3) . . ?
B4 Y1 B5 37.9(3) . . ?
N3 Y1 C2 122.9(2) . . ?
N1 Y1 C2 98.6(2) . . ?
O3 Y1 C2 139.3(2) . . ?
O2 Y1 C2 123.0(2) . . ?
O1 Y1 C2 51.8(2) . . ?
B3 Y1 C2 35.9(3) . . ?
B4 Y1 C2 59.5(3) . . ?
B5 Y1 C2 58.1(3) . . ?
N3 Y1 C1 150.3(2) . . ?
N1 Y1 C1 126.7(2) . . ?
O3 Y1 C1 108.9(2) . . ?
O2 Y1 C1 101.7(2) . . ?
O1 Y1 C1 51.1(2) . . ?
B3 Y1 C1 59.8(3) . . ?
B4 Y1 C1 59.6(3) . . ?
B5 Y1 C1 34.4(3) . . ?
C2 Y1 C1 33.8(2) . . ?
N3 Y1 C19 28.8(2) . . ?
N1 Y1 C19 29.1(2) . . ?
O3 Y1 C19 102.4(2) . . ?
O2 Y1 C19 97.4(2) . . ?
O1 Y1 C19 112.4(2) . . ?
B3 Y1 C19 95.4(2) . . ?
B4 Y1 C19 114.4(2) . . ?
B5 Y1 C19 152.3(3) . . ?
C2 Y1 C19 114.3(2) . . ?
C1 Y1 C19 147.9(2) . . ?
N3' Y1' N1' 57.4(2) . . ?
N3' Y1' O3' 82.4(3) . . ?
N1' Y1' O3' 121.2(2) . . ?
N3' Y1' O2' 108.3(2) . . ?
N1' Y1' O2' 87.0(2) . . ?
O3' Y1' O2' 65.6(3) . . ?
N3' Y1' O1' 140.1(2) . . ?
N1' Y1' O1' 83.6(2) . . ?
O3' Y1' O1' 130.1(2) . . ?
O2' Y1' O1' 74.4(2) . . ?
N3' Y1' B5' 91.9(3) . . ?
N1' Y1' B5' 98.2(3) . . ?
O3' Y1' B5' 126.5(3) . . ?
O2' Y1' B5' 158.4(3) . . ?
O1' Y1' B5' 85.3(3) . . ?
N3' Y1' B4' 93.9(3) . . ?
N1' Y1' B4' 131.1(3) . . ?
O3' Y1' B4' 88.0(3) . . ?
O2' Y1' B4' 141.8(3) . . ?
O1' Y1' B4' 107.9(3) . . ?
B5' Y1' B4' 39.2(3) . . ?
N3' Y1' B3' 128.9(3) . . ?
N1' Y1' B3' 157.7(3) . . ?
O3' Y1' B3' 80.8(3) . . ?
O2' Y1' B3' 107.7(2) . . ?
O1' Y1' B3' 84.3(3) . . ?
B5' Y1' B3' 62.1(3) . . ?
B4' Y1' B3' 37.8(3) . . ?
N3' Y1' C1' 122.3(3) . . ?
N1' Y1' C1' 99.8(2) . . ?
O3' Y1' C1' 138.9(2) . . ?
O2' Y1' C1' 123.8(3) . . ?
O1' Y1' C1' 51.6(2) . . ?
B5' Y1' C1' 34.7(3) . . ?
B4' Y1' C1' 60.3(3) . . ?
B3' Y1' C1' 58.1(3) . . ?
N3' Y1' C19' 28.7(2) . . ?
N1' Y1' C19' 28.7(2) . . ?
O3' Y1' C19' 101.6(3) . . ?
O2' Y1' C19' 97.2(2) . . ?
O1' Y1' C19' 112.1(2) . . ?
B5' Y1' C19' 97.3(3) . . ?
B4' Y1' C19' 115.6(3) . . ?
B3' Y1' C19' 153.4(2) . . ?
C1' Y1' C19' 115.1(3) . . ?
N3' Y1' C2' 149.5(2) . . ?
N1' Y1' C2' 126.7(3) . . ?
O3' Y1' C2' 110.1(2) . . ?
O2' Y1' C2' 102.2(2) . . ?
O1' Y1' C2' 50.7(2) . . ?
B5' Y1' C2' 58.0(3) . . ?
B4' Y1' C2' 60.0(3) . . ?
B3' Y1' C2' 35.0(3) . . ?
C1' Y1' C2' 32.8(2) . . ?
C19' Y1' C2' 147.5(3) . . ?
N3' Y1' C11' 122.9(3) . . ?
N1' Y1' C11' 78.2(2) . . ?
O3' Y1' C11' 154.7(2) . . ?
O2' Y1' C11' 102.6(2) . . ?
O1' Y1' C11' 29.1(2) . . ?
B5' Y1' C11' 58.5(3) . . ?
B4' Y1' C11' 89.8(3) . . ?
B3' Y1' C11' 82.0(3) . . ?
C1' Y1' C11' 29.5(2) . . ?
C19' Y1' C11' 102.1(3) . . ?
C2' Y1' C11' 48.5(2) . . ?
C12 O1 C11 104.7(6) . . ?
C12 O1 Y1 92.4(5) . . ?
C11 O1 Y1 92.9(4) . . ?
C36 O2 C35 102.4(8) . . ?
C36 O2 Y1 120.0(6) . . ?
C35 O2 Y1 136.0(6) . . ?
C38 O3 C37 116.7(10) . . ?
C38 O3 Y1 133.6(8) . . ?
C37 O3 Y1 109.4(6) . . ?
C11' O1' C12' 103.1(6) . . ?
C11' O1' Y1' 91.3(4) . . ?
C12' O1' Y1' 94.7(5) . . ?
C37' O2' C38' 105.8(10) . . ?
C37' O2' Y1' 119.1(8) . . ?
C38' O2' Y1' 133.7(7) . . ?
C36' O3' C35' 117.8(10) . . ?
C36' O3' Y1' 106.6(9) . . ?
C35' O3' Y1' 135.1(6) . . ?
C19' N1' C13' 119.6(7) . . ?
C19' N1' Y1' 92.0(5) . . ?
C13' N1' Y1' 148.1(5) . . ?
C26' N2' C27' 111.6(8) . . ?
C26' N2' C28' 115.0(9) . . ?
C27' N2' C28' 112.8(8) . . ?
C19' N3' C29' 121.1(7) . . ?
C19' N3' Y1' 95.2(5) . . ?
C29' N3' Y1' 143.2(5) . . ?
C19 N1 C13 119.6(7) . . ?
C19 N1 Y1 91.4(5) . . ?
C13 N1 Y1 148.2(5) . . ?
C26 N2 C27 114.3(8) . . ?
C26 N2 C28 113.0(9) . . ?
C27 N2 C28 113.6(8) . . ?
C19 N3 C29 119.3(7) . . ?
C19 N3 Y1 96.2(5) . . ?
C29 N3 Y1 144.1(6) . . ?
C11 C1 C2 104.7(6) . . ?
C11 C1 B5 130.0(8) . . ?
C2 C1 B5 111.0(6) . . ?
C11 C1 B10 130.5(7) . . ?
C2 C1 B10 111.5(7) . . ?
B5 C1 B10 64.6(6) . . ?
C11 C1 B6 111.4(7) . . ?
C2 C1 B6 62.7(5) . . ?
B5 C1 B6 115.6(6) . . ?
B10 C1 B6 61.5(6) . . ?
C11 C1 Y1 87.7(5) . . ?
C2 C1 Y1 72.9(4) . . ?
B5 C1 Y1 71.3(4) . . ?
B10 C1 Y1 134.2(6) . . ?
B6 C1 Y1 134.7(5) . . ?
C12 C2 C1 101.9(6) . . ?
C12 C2 B3 128.8(7) . . ?
C1 C2 B3 111.4(6) . . ?
C12 C2 B7 130.8(7) . . ?
C1 C2 B7 115.6(7) . . ?
B3 C2 B7 65.5(6) . . ?
C12 C2 B6 111.1(6) . . ?
C1 C2 B6 62.8(5) . . ?
B3 C2 B6 118.3(6) . . ?
B7 C2 B6 65.1(5) . . ?
C12 C2 Y1 85.9(5) . . ?
C1 C2 Y1 73.3(4) . . ?
B3 C2 Y1 68.9(4) . . ?
B7 C2 Y1 133.5(6) . . ?
B6 C2 Y1 135.1(5) . . ?
O1 C11 C1 103.2(6) . . ?
O1 C12 C2 103.4(7) . . ?
N1 C13 C14 111.0(7) . . ?
N1 C13 C18 109.7(7) . . ?
C14 C13 C18 111.8(8) . . ?
C15 C14 C13 110.2(8) . . ?
C14 C15 C16 112.0(9) . . ?
C17 C16 C15 108.6(9) . . ?
C18 C17 C16 112.2(9) . . ?
C17 C18 C13 109.5(8) . . ?
N3 C19 N1 114.4(7) . . ?
N3 C19 C20 121.7(7) . . ?
N1 C19 C20 123.8(7) . . ?
N3 C19 Y1 55.0(4) . . ?
N1 C19 Y1 59.5(4) . . ?
C20 C19 Y1 172.8(5) . . ?
C19 C20 C21 110.8(6) . . ?
C22 C21 C26 119.6(8) . . ?
C22 C21 C20 120.1(8) . . ?
C26 C21 C20 120.2(7) . . ?
C21 C22 C23 122.3(9) . . ?
C24 C23 C22 117.3(11) . . ?
C23 C24 C25 122.2(11) . . ?
C26 C25 C24 120.6(11) . . ?
C25 C26 N2 123.8(9) . . ?
C25 C26 C21 117.7(9) . . ?
N2 C26 C21 118.5(8) . . ?
N3 C29 C34 110.4(7) . . ?
N3 C29 C30 112.4(7) . . ?
C34 C29 C30 110.4(8) . . ?
C31 C30 C29 111.3(9) . . ?
C32 C31 C30 113.8(10) . . ?
C31 C32 C33 110.7(11) . . ?
C32 C33 C34 111.6(9) . . ?
C29 C34 C33 109.3(9) . . ?
O2 C36 C37 110.1(9) . . ?
O3 C37 C36 107.6(9) . . ?
C11' C1' C2' 103.3(7) . . ?
C11' C1' B5' 128.5(8) . . ?
C2' C1' B5' 112.7(7) . . ?
C11' C1' B10' 130.5(8) . . ?
C2' C1' B10' 114.0(7) . . ?
B5' C1' B10' 64.5(6) . . ?
C11' C1' B6' 111.6(8) . . ?
C2' C1' B6' 63.5(6) . . ?
B5' C1' B6' 117.0(7) . . ?
B10' C1' B6' 63.0(6) . . ?
C11' C1' Y1' 86.0(5) . . ?
C2' C1' Y1' 75.1(5) . . ?
B5' C1' Y1' 69.8(5) . . ?
B10' C1' Y1' 133.3(6) . . ?
B6' C1' Y1' 137.5(6) . . ?
C12' C2' C1' 106.4(7) . . ?
C12' C2' B3' 127.6(7) . . ?
C1' C2' B3' 111.0(6) . . ?
C12' C2' B7' 128.7(7) . . ?
C1' C2' B7' 113.4(7) . . ?
B3' C2' B7' 64.7(6) . . ?
C12' C2' B6' 112.6(8) . . ?
C1' C2' B6' 63.5(6) . . ?
B3' C2' B6' 116.5(7) . . ?
B7' C2' B6' 62.8(6) . . ?
C12' C2' Y1' 88.1(5) . . ?
C1' C2' Y1' 72.1(5) . . ?
B3' C2' Y1' 70.5(4) . . ?
B7' C2' Y1' 133.7(6) . . ?
B6' C2' Y1' 134.6(6) . . ?
O1' C11' C1' 103.7(7) . . ?
O1' C11' Y1' 59.6(4) . . ?
C1' C11' Y1' 64.4(5) . . ?
O1' C12' C2' 101.1(6) . . ?
N1' C13' C14' 113.4(7) . . ?
N1' C13' C18' 112.0(7) . . ?
C14' C13' C18' 110.2(7) . . ?
C15' C14' C13' 111.6(8) . . ?
C16' C15' C14' 110.2(10) . . ?
C15' C16' C17' 115.5(11) . . ?
C16' C17' C18' 111.6(9) . . ?
C17' C18' C13' 111.3(8) . . ?
N1' C19' N3' 115.1(7) . . ?
N1' C19' C20' 123.6(8) . . ?
N3' C19' C20' 121.3(8) . . ?
N1' C19' Y1' 59.3(4) . . ?
N3' C19' Y1' 56.0(4) . . ?
C20' C19' Y1' 174.3(6) . . ?
C21' C20' C19' 110.4(6) . . ?
C22' C21' C26' 118.5(9) . . ?
C22' C21' C20' 120.5(8) . . ?
C26' C21' C20' 120.9(8) . . ?
C21' C22' C23' 124.0(9) . . ?
C24' C23' C22' 117.7(10) . . ?
C23' C24' C25' 122.0(10) . . ?
C26' C25' C24' 119.0(10) . . ?
N2' C26' C25' 122.1(9) . . ?
N2' C26' C21' 119.1(9) . . ?
C25' C26' C21' 118.7(10) . . ?
N3' C29' C34' 110.2(8) . . ?
N3' C29' C30' 111.3(7) . . ?
C34' C29' C30' 111.4(7) . . ?
C29' C30' C31' 110.3(8) . . ?
C32' C31' C30' 110.3(10) . . ?
C33' C32' C31' 112.7(10) . . ?
C32' C33' C34' 111.4(10) . . ?
C29' C34' C33' 109.7(9) . . ?
C2' B3' B4' 106.7(7) . . ?
C2' B3' B8' 104.2(7) . . ?
B4' B3' B8' 61.1(6) . . ?
C2' B3' B7' 59.3(6) . . ?
B4' B3' B7' 110.8(7) . . ?
B8' B3' B7' 59.8(6) . . ?
C2' B3' Y1' 74.5(4) . . ?
B4' B3' Y1' 70.1(4) . . ?
B8' B3' Y1' 128.6(5) . . ?
B7' B3' Y1' 132.3(6) . . ?
B3' B4' B8' 59.7(5) . . ?
B3' B4' B5' 103.0(7) . . ?
B8' B4' B5' 105.4(8) . . ?
B3' B4' B9' 105.8(7) . . ?
B8' B4' B9' 59.7(6) . . ?
B5' B4' B9' 58.9(6) . . ?
B3' B4' Y1' 72.1(5) . . ?
B8' B4' Y1' 129.2(6) . . ?
B5' B4' Y1' 69.4(5) . . ?
B9' B4' Y1' 126.5(6) . . ?
C1' B5' B10' 59.9(6) . . ?
C1' B5' B9' 104.5(8) . . ?
B10' B5' B9' 59.8(6) . . ?
C1' B5' B4' 106.5(7) . . ?
B10' B5' B4' 110.8(8) . . ?
B9' B5' B4' 61.0(6) . . ?
C1' B5' Y1' 75.5(5) . . ?
B10' B5' Y1' 134.3(6) . . ?
B9' B5' Y1' 130.4(6) . . ?
B4' B5' Y1' 71.4(5) . . ?
B11' B6' C2' 102.4(8) . . ?
B11' B6' C1' 101.2(8) . . ?
C2' B6' C1' 53.0(5) . . ?
B11' B6' B10' 60.2(6) . . ?
C2' B6' B10' 100.6(7) . . ?
C1' B6' B10' 56.9(6) . . ?
B11' B6' B7' 61.5(6) . . ?
C2' B6' B7' 57.9(6) . . ?
C1' B6' B7' 101.1(7) . . ?
B10' B6' B7' 109.0(8) . . ?
C2' B7' B8' 100.9(7) . . ?
C2' B7' B6' 59.3(5) . . ?
B8' B7' B6' 106.5(7) . . ?
C2' B7' B3' 55.9(5) . . ?
B8' B7' B3' 58.8(6) . . ?
B6' B7' B3' 106.4(7) . . ?
C2' B7' B11' 100.4(7) . . ?
B8' B7' B11' 60.0(6) . . ?
B6' B7' B11' 57.4(6) . . ?
B3' B7' B11' 105.0(7) . . ?
B3' B8' B7' 61.4(6) . . ?
B3' B8' B4' 59.2(5) . . ?
B7' B8' B4' 110.6(7) . . ?
B3' B8' B9' 106.2(6) . . ?
B7' B8' B9' 108.2(8) . . ?
B4' B8' B9' 60.8(6) . . ?
B3' B8' B11' 107.6(7) . . ?
B7' B8' B11' 60.8(6) . . ?
B4' B8' B11' 108.4(7) . . ?
B9' B8' B11' 58.4(6) . . ?
B11' B9' B10' 60.6(6) . . ?
B11' B9' B5' 107.1(7) . . ?
B10' B9' B5' 59.8(6) . . ?
B11' B9' B8' 61.0(6) . . ?
B10' B9' B8' 109.3(7) . . ?
B5' B9' B8' 106.2(7) . . ?
B11' B9' B4' 109.5(7) . . ?
B10' B9' B4' 110.0(7) . . ?
B5' B9' B4' 60.1(6) . . ?
B8' B9' B4' 59.5(6) . . ?
C1' B10' B9' 101.8(7) . . ?
C1' B10' B5' 55.6(5) . . ?
B9' B10' B5' 60.4(6) . . ?
C1' B10' B11' 102.2(7) . . ?
B9' B10' B11' 59.4(6) . . ?
B5' B10' B11' 106.7(8) . . ?
C1' B10' B6' 60.1(6) . . ?
B9' B10' B6' 106.9(8) . . ?
B5' B10' B6' 107.3(7) . . ?
B11' B10' B6' 58.3(6) . . ?
B6' B11' B9' 109.9(7) . . ?
B6' B11' B10' 61.5(6) . . ?
B9' B11' B10' 60.0(6) . . ?
B6' B11' B8' 108.9(7) . . ?
B9' B11' B8' 60.6(6) . . ?
B10' B11' B8' 108.6(7) . . ?
B6' B11' B7' 61.1(6) . . ?
B9' B11' B7' 108.7(7) . . ?
B10' B11' B7' 109.8(7) . . ?
B8' B11' B7' 59.2(6) . . ?
C2 B3 B4 104.7(6) . . ?
C2 B3 B8 102.4(7) . . ?
B4 B3 B8 59.7(5) . . ?
C2 B3 B7 57.6(5) . . ?
B4 B3 B7 109.5(7) . . ?
B8 B3 B7 60.4(6) . . ?
C2 B3 Y1 75.2(4) . . ?
B4 B3 Y1 72.1(4) . . ?
B8 B3 Y1 129.6(6) . . ?
B7 B3 Y1 132.0(5) . . ?
B3 B4 B8 61.1(6) . . ?
B3 B4 B5 105.8(7) . . ?
B8 B4 B5 107.4(7) . . ?
B3 B4 B9 107.5(7) . . ?
B8 B4 B9 58.7(5) . . ?
B5 B4 B9 61.2(5) . . ?
B3 B4 Y1 69.8(4) . . ?
B8 B4 Y1 128.8(6) . . ?
B5 B4 Y1 71.8(4) . . ?
B9 B4 Y1 130.3(5) . . ?
C1 B5 B4 106.7(7) . . ?
C1 B5 B10 59.4(6) . . ?
B4 B5 B10 110.1(7) . . ?
C1 B5 B9 104.6(7) . . ?
B4 B5 B9 60.5(5) . . ?
B10 B5 B9 59.8(6) . . ?
C1 B5 Y1 74.3(4) . . ?
B4 B5 Y1 70.3(4) . . ?
B10 B5 Y1 132.0(6) . . ?
B9 B5 Y1 128.3(5) . . ?
C2 B6 C1 54.4(5) . . ?
C2 B6 B10 101.4(7) . . ?
C1 B6 B10 57.2(6) . . ?
C2 B6 B11 102.2(7) . . ?
C1 B6 B11 104.4(7) . . ?
B10 B6 B11 63.0(6) . . ?
C2 B6 B7 55.7(5) . . ?
C1 B6 B7 101.1(7) . . ?
B10 B6 B7 109.6(8) . . ?
B11 B6 B7 61.0(6) . . ?
C2 B7 B8 100.7(7) . . ?
C2 B7 B3 56.9(5) . . ?
B8 B7 B3 58.9(6) . . ?
C2 B7 B11 102.3(7) . . ?
B8 B7 B11 59.3(6) . . ?
B3 B7 B11 106.6(8) . . ?
C2 B7 B6 59.2(5) . . ?
B8 B7 B6 104.4(7) . . ?
B3 B7 B6 106.6(7) . . ?
B11 B7 B6 57.6(5) . . ?
B9 B8 B4 61.8(5) . . ?
B9 B8 B3 108.4(7) . . ?
B4 B8 B3 59.2(5) . . ?
B9 B8 B11 59.8(6) . . ?
B4 B8 B11 110.4(7) . . ?
B3 B8 B11 109.6(7) . . ?
B9 B8 B7 109.0(7) . . ?
B4 B8 B7 109.3(7) . . ?
B3 B8 B7 60.7(6) . . ?
B11 B8 B7 61.3(6) . . ?
B8 B9 B11 61.9(6) . . ?
B8 B9 B10 110.1(8) . . ?
B11 B9 B10 62.6(6) . . ?
B8 B9 B4 59.4(6) . . ?
B11 B9 B4 110.1(7) . . ?
B10 B9 B4 107.5(7) . . ?
B8 B9 B5 105.7(6) . . ?
B11 B9 B5 108.8(7) . . ?
B10 B9 B5 58.8(6) . . ?
B4 B9 B5 58.3(5) . . ?
C1 B10 B6 61.3(6) . . ?
C1 B10 B5 56.0(6) . . ?
B6 B10 B5 108.3(8) . . ?
C1 B10 B9 103.2(7) . . ?
B6 B10 B9 106.7(8) . . ?
B5 B10 B9 61.3(6) . . ?
C1 B10 B11 104.5(8) . . ?
B6 B10 B11 59.1(6) . . ?
B5 B10 B11 107.5(7) . . ?
B9 B10 B11 58.4(6) . . ?
B9 B11 B6 106.2(7) . . ?
B9 B11 B8 58.3(5) . . ?
B6 B11 B8 107.4(7) . . ?
B9 B11 B7 106.3(7) . . ?
B6 B11 B7 61.4(6) . . ?
B8 B11 B7 59.4(6) . . ?
B9 B11 B10 59.0(6) . . ?
B6 B11 B10 57.9(6) . . ?
B8 B11 B10 104.6(7) . . ?
B7 B11 B10 106.0(7) . . ?
O2' C37' C36' 106.1(12) . . ?
C37' C36' O3' 113.1(12) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.436
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.086
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.019 0.127 -0.080 435.4 41.4
2 -0.059 0.627 0.080 435.4 40.9
3 0.260 0.601 0.553 18.6 0.8
4 0.740 0.101 0.446 18.6 0.0
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1041802'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H50 B9 N2 O4 Y'
_chemical_formula_weight         724.95

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.8478(11)
_cell_length_b                   15.4137(11)
_cell_length_c                   19.8005(15)
_cell_angle_alpha                91.918(2)
_cell_angle_beta                 90.719(2)
_cell_angle_gamma                96.721(2)
_cell_volume                     4497.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    102
_cell_measurement_theta_min      -14
_cell_measurement_theta_max      14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.499252
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25149
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_sigmaI/netI    0.2498
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.03
_diffrn_reflns_theta_max         25.25
_reflns_number_total             16221
_reflns_number_gt                5746
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1068P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16221
_refine_ls_number_parameters     883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2938
_refine_ls_wR_factor_gt          0.2658
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.87270(6) 0.71304(6) 0.57858(5) 0.0469(3) Uani 1 1 d . . .
Y1' Y 0.86982(6) 0.21095(6) 0.92600(5) 0.0453(3) Uani 1 1 d . . .
N1' N 0.8371(5) 0.0563(5) 0.8856(4) 0.050(2) Uani 1 1 d . . .
N2' N 0.4590(7) 0.0638(7) 0.7597(7) 0.096(4) Uani 1 1 d . . .
N1 N 0.8374(5) 0.5587(5) 0.6107(4) 0.052(2) Uani 1 1 d . . .
N2 N 0.4449(7) 0.5584(7) 0.6894(7) 0.094(3) Uani 1 1 d . . .
O1 O 0.7825(5) 0.8527(4) 0.5656(4) 0.072(2) Uani 1 1 d . . .
O2 O 0.7763(4) 0.6978(4) 0.6547(3) 0.0569(18) Uani 1 1 d . . .
O3 O 1.0152(4) 0.6695(4) 0.6103(3) 0.0564(18) Uani 1 1 d . . .
O4 O 0.9533(5) 0.8349(4) 0.6378(4) 0.076(2) Uani 1 1 d . . .
O1' O 0.7703(5) 0.3419(5) 0.9478(4) 0.073(2) Uani 1 1 d . . .
O2' O 0.7775(4) 0.1924(4) 0.8432(3) 0.0536(17) Uani 1 1 d . . .
O3' O 1.0160(4) 0.1764(4) 0.8982(3) 0.0590(18) Uani 1 1 d . . .
O4' O 0.9422(5) 0.3364(4) 0.8714(3) 0.069(2) Uani 1 1 d . . .
C1' C 0.8518(7) 0.3120(7) 1.0462(5) 0.065(3) Uani 1 1 d . . .
C2' C 0.7613(6) 0.2431(7) 1.0351(6) 0.068(3) Uani 1 1 d . . .
C11' C 0.8325(9) 0.3889(6) 1.0007(5) 0.078(4) Uani 1 1 d . . .
H11A H 0.8031 0.4325 1.0258 0.094 Uiso 1 1 calc R . .
H11B H 0.8877 0.4165 0.9811 0.094 Uiso 1 1 calc R . .
C12' C 0.7006(7) 0.2916(8) 0.9824(6) 0.075(3) Uani 1 1 d . . .
H12A H 0.6646 0.2501 0.9522 0.090 Uiso 1 1 calc R . .
H12D H 0.6612 0.3283 1.0057 0.090 Uiso 1 1 calc R . .
C13' C 0.8786(7) -0.0122(7) 0.9084(5) 0.061(3) Uani 1 1 d . . .
H13A H 0.9255 -0.0014 0.9402 0.073 Uiso 1 1 calc R . .
C14' C 0.8535(8) -0.0935(7) 0.8862(5) 0.070(3) Uani 1 1 d . . .
H14A H 0.8818 -0.1382 0.9047 0.084 Uiso 1 1 calc R . .
C15' C 0.7853(8) -0.1158(7) 0.8354(6) 0.080(4) Uani 1 1 d . . .
H15A H 0.7704 -0.1728 0.8184 0.096 Uiso 1 1 calc R . .
C16' C 0.7432(7) -0.0472(6) 0.8133(5) 0.069(3) Uani 1 1 d . . .
H16A H 0.6956 -0.0571 0.7820 0.083 Uiso 1 1 calc R . .
C17' C 0.7724(6) 0.0389(6) 0.8384(5) 0.054(3) Uani 1 1 d . . .
C18' C 0.7297(7) 0.1201(6) 0.8131(5) 0.056(3) Uani 1 1 d . . .
C19' C 0.7448(7) 0.1204(6) 0.7346(5) 0.052(3) Uani 1 1 d . . .
C20' C 0.6847(8) 0.0722(7) 0.6908(6) 0.072(3) Uani 1 1 d . . .
H20A H 0.6312 0.0432 0.7070 0.086 Uiso 1 1 calc R . .
C21' C 0.7040(10) 0.0665(9) 0.6207(7) 0.097(4) Uani 1 1 d . . .
H21A H 0.6613 0.0363 0.5911 0.116 Uiso 1 1 calc R . .
C22' C 0.7810(11) 0.1031(8) 0.5970(7) 0.093(5) Uani 1 1 d . . .
H22A H 0.7938 0.0980 0.5513 0.111 Uiso 1 1 calc R . .
C23' C 0.8406(10) 0.1481(9) 0.6401(8) 0.106(5) Uani 1 1 d . . .
H23A H 0.8956 0.1734 0.6237 0.127 Uiso 1 1 calc R . .
C24' C 0.8228(7) 0.1589(7) 0.7116(6) 0.062(3) Uani 1 1 d . . .
H24A H 0.8646 0.1917 0.7404 0.074 Uiso 1 1 calc R . .
C25' C 0.6275(6) 0.1109(6) 0.8300(5) 0.049(2) Uani 1 1 d . . .
H25A H 0.6004 0.0530 0.8149 0.059 Uiso 1 1 calc R . .
H25B H 0.6218 0.1150 0.8788 0.059 Uiso 1 1 calc R . .
C26' C 0.5750(7) 0.1764(7) 0.7998(5) 0.064(3) Uani 1 1 d . . .
C27' C 0.6053(7) 0.2668(7) 0.8058(5) 0.063(3) Uani 1 1 d . . .
H27A H 0.6569 0.2834 0.8323 0.076 Uiso 1 1 calc R . .
C28' C 0.5670(9) 0.3297(8) 0.7772(6) 0.082(4) Uani 1 1 d . . .
H28A H 0.5909 0.3880 0.7827 0.098 Uiso 1 1 calc R . .
C29' C 0.4863(12) 0.3034(12) 0.7369(9) 0.143(7) Uani 1 1 d . . .
H29A H 0.4534 0.3457 0.7197 0.171 Uiso 1 1 calc R . .
C30' C 0.4558(11) 0.2119(11) 0.7232(12) 0.213(13) Uani 1 1 d . . .
H30A H 0.4128 0.1937 0.6895 0.255 Uiso 1 1 calc R . .
C31' C 0.4946(8) 0.1519(8) 0.7633(7) 0.085(4) Uani 1 1 d . . .
C32' C 0.4092(12) 0.0426(11) 0.6899(12) 0.239(14) Uani 1 1 d . . .
H32A H 0.4480 0.0642 0.6542 0.358 Uiso 1 1 calc R . .
H32B H 0.3545 0.0702 0.6889 0.358 Uiso 1 1 calc R . .
H32C H 0.3945 -0.0195 0.6837 0.358 Uiso 1 1 calc R . .
C33' C 0.4081(10) 0.0326(10) 0.8134(9) 0.137(7) Uani 1 1 d . . .
H33A H 0.4414 0.0478 0.8549 0.206 Uiso 1 1 calc R . .
H33B H 0.3953 -0.0298 0.8086 0.206 Uiso 1 1 calc R . .
H33C H 0.3522 0.0582 0.8143 0.206 Uiso 1 1 calc R . .
C34' C 1.0921(8) 0.1649(8) 0.9399(6) 0.085(4) Uani 1 1 d . . .
H34A H 1.0742 0.1229 0.9741 0.102 Uiso 1 1 calc R . .
H34B H 1.1151 0.2200 0.9625 0.102 Uiso 1 1 calc R . .
C35' C 1.1659(9) 0.1320(11) 0.8960(9) 0.142(7) Uani 1 1 d . . .
H35A H 1.2189 0.1753 0.8957 0.171 Uiso 1 1 calc R . .
H35D H 1.1839 0.0783 0.9131 0.171 Uiso 1 1 calc R . .
C36' C 1.1262(10) 0.1167(11) 0.8270(8) 0.131(6) Uani 1 1 d . . .
H36A H 1.1152 0.0545 0.8161 0.157 Uiso 1 1 calc R . .
H36B H 1.1672 0.1438 0.7940 0.157 Uiso 1 1 calc R . .
C37' C 1.0367(8) 0.1574(8) 0.8266(6) 0.086(4) Uani 1 1 d . . .
H37A H 1.0429 0.2107 0.8016 0.103 Uiso 1 1 calc R . .
H37B H 0.9885 0.1170 0.8057 0.103 Uiso 1 1 calc R . .
C38' C 1.0340(8) 0.3816(8) 0.8783(7) 0.096(4) Uani 1 1 d . . .
H38A H 1.0781 0.3408 0.8850 0.115 Uiso 1 1 calc R . .
H38B H 1.0389 0.4245 0.9156 0.115 Uiso 1 1 calc R . .
C39' C 1.0464(12) 0.4255(10) 0.8102(8) 0.137(6) Uani 1 1 d . . .
H39A H 1.0874 0.4792 0.8153 0.164 Uiso 1 1 calc R . .
H39B H 1.0718 0.3869 0.7777 0.164 Uiso 1 1 calc R . .
C40' C 0.9595(10) 0.4436(9) 0.7874(8) 0.119(6) Uani 1 1 d . . .
H40A H 0.9538 0.4341 0.7388 0.143 Uiso 1 1 calc R . .
H40B H 0.9517 0.5041 0.7982 0.143 Uiso 1 1 calc R . .
C41' C 0.8896(9) 0.3850(8) 0.8213(6) 0.094(4) Uani 1 1 d . . .
H41A H 0.8563 0.3445 0.7889 0.113 Uiso 1 1 calc R . .
H41B H 0.8471 0.4184 0.8446 0.113 Uiso 1 1 calc R . .
B3 B 0.9413(8) 0.7587(9) 0.4561(6) 0.062(3) Uani 1 1 d . . .
H3 H 1.0113 0.7804 0.4735 0.074 Uiso 1 1 calc R . .
B4 B 0.8984(8) 0.6536(7) 0.4536(5) 0.050(3) Uani 1 1 d . . .
H4 H 0.9387 0.6008 0.4664 0.060 Uiso 1 1 calc R . .
B5 B 0.7829(8) 0.6502(8) 0.4649(6) 0.057(3) Uani 1 1 d . . .
H5 H 0.7419 0.5946 0.4872 0.069 Uiso 1 1 calc R . .
B6 B 0.7812(9) 0.8109(9) 0.4002(7) 0.081(5) Uani 1 1 d . . .
H6 H 0.7429 0.8639 0.3842 0.097 Uiso 1 1 calc R . .
B7 B 0.9015(9) 0.8149(9) 0.3870(7) 0.077(4) Uani 1 1 d . . .
H7 H 0.9417 0.8692 0.3625 0.092 Uiso 1 1 calc R . .
B8 B 0.9222(9) 0.7099(8) 0.3786(6) 0.059(3) Uani 1 1 d . . .
H8 H 0.9775 0.6942 0.3456 0.071 Uiso 1 1 calc R . .
B9 B 0.8202(8) 0.6392(9) 0.3855(6) 0.066(4) Uani 1 1 d . . .
H9 H 0.8069 0.5762 0.3574 0.079 Uiso 1 1 calc R . .
B10 B 0.7316(10) 0.7037(8) 0.3987(7) 0.077(4) Uani 1 1 d . . .
H10 H 0.6610 0.6856 0.3813 0.092 Uiso 1 1 calc R . .
B11 B 0.8233(9) 0.7405(9) 0.3440(6) 0.065(4) Uani 1 1 d . . .
H11 H 0.8130 0.7449 0.2892 0.078 Uiso 1 1 calc R . .
B3' B 0.7779(9) 0.1420(8) 1.0332(6) 0.063(4) Uani 1 1 d . . .
H3' H 0.7352 0.0889 1.0056 0.076 Uiso 1 1 calc R . .
B4' B 0.8984(8) 0.1469(8) 1.0488(5) 0.053(3) Uani 1 1 d . . .
H4' H 0.9391 0.0945 1.0337 0.063 Uiso 1 1 calc R . .
B5' B 0.9385(8) 0.2593(7) 1.0507(6) 0.057(3) Uani 1 1 d . . .
H5' H 1.0065 0.2846 1.0337 0.068 Uiso 1 1 calc R . .
B6' B 0.7771(11) 0.3019(11) 1.1136(7) 0.095(5) Uani 1 1 d . . .
H6' H 0.7372 0.3522 1.1343 0.114 Uiso 1 1 calc R . .
B7' B 0.7322(10) 0.1909(8) 1.1052(7) 0.071(4) Uani 1 1 d . . .
H7' H 0.6625 0.1688 1.1205 0.085 Uiso 1 1 calc R . .
B8' B 0.8232(9) 0.1276(8) 1.1184(7) 0.069(4) Uani 1 1 d . . .
H8' H 0.8150 0.0647 1.1436 0.082 Uiso 1 1 calc R . .
B9' B 0.9259(9) 0.2027(8) 1.1298(6) 0.068(4) Uani 1 1 d . . .
H9' H 0.9831 0.1889 1.1620 0.082 Uiso 1 1 calc R . .
B10' B 0.8924(9) 0.3138(9) 1.1232(7) 0.079(4) Uani 1 1 d . . .
H10' H 0.9286 0.3715 1.1499 0.095 Uiso 1 1 calc R . .
B11' B 0.8176(9) 0.2303(10) 1.1636(7) 0.078(4) Uani 1 1 d . . .
H11' H 0.8050 0.2326 1.2182 0.094 Uiso 1 1 calc R . .
C1 C 0.7643(7) 0.7532(7) 0.4713(6) 0.067(3) Uani 1 1 d . . .
C2 C 0.8562(7) 0.8149(7) 0.4681(5) 0.057(3) Uani 1 1 d . . .
C11 C 0.7093(7) 0.8030(7) 0.5245(6) 0.078(4) Uani 1 1 d . . .
H11C H 0.6717 0.8415 0.5027 0.094 Uiso 1 1 calc R . .
H11D H 0.6714 0.7625 0.5516 0.094 Uiso 1 1 calc R . .
C12 C 0.8468(8) 0.8956(7) 0.5148(6) 0.077(3) Uani 1 1 d . . .
H12B H 0.9044 0.9194 0.5355 0.092 Uiso 1 1 calc R . .
H12C H 0.8207 0.9410 0.4912 0.092 Uiso 1 1 calc R . .
C13 C 0.8776(8) 0.4893(7) 0.5866(5) 0.072(3) Uani 1 1 d . . .
H13B H 0.9254 0.4994 0.5568 0.086 Uiso 1 1 calc R . .
C14 C 0.8502(8) 0.4039(7) 0.6046(6) 0.073(3) Uani 1 1 d . . .
H14B H 0.8807 0.3585 0.5880 0.087 Uiso 1 1 calc R . .
C15 C 0.7778(9) 0.3863(7) 0.6470(6) 0.078(4) Uani 1 1 d . . .
H15B H 0.7591 0.3297 0.6599 0.093 Uiso 1 1 calc R . .
C16 C 0.7343(7) 0.4553(7) 0.6697(6) 0.078(4) Uani 1 1 d . . .
H16B H 0.6827 0.4453 0.6958 0.094 Uiso 1 1 calc R . .
C17 C 0.7687(6) 0.5430(6) 0.6530(5) 0.051(3) Uani 1 1 d . . .
C18 C 0.7277(7) 0.6237(6) 0.6788(5) 0.055(3) Uani 1 1 d . . .
C19 C 0.7354(7) 0.6228(6) 0.7575(5) 0.051(3) Uani 1 1 d . . .
C20 C 0.6688(7) 0.5823(7) 0.7980(6) 0.076(3) Uani 1 1 d . . .
H20B H 0.6133 0.5585 0.7791 0.091 Uiso 1 1 calc R . .
C21 C 0.6852(13) 0.5773(10) 0.8666(7) 0.127(6) Uani 1 1 d . . .
H21B H 0.6417 0.5504 0.8949 0.152 Uiso 1 1 calc R . .
C22 C 0.7739(12) 0.6163(9) 0.8927(8) 0.100(5) Uani 1 1 d . . .
H22B H 0.7865 0.6137 0.9387 0.120 Uiso 1 1 calc R . .
C23 C 0.8334(8) 0.6529(8) 0.8558(7) 0.074(4) Uani 1 1 d . . .
H23B H 0.8886 0.6776 0.8746 0.088 Uiso 1 1 calc R . .
C24 C 0.8177(6) 0.6567(6) 0.7876(6) 0.056(3) Uani 1 1 d . . .
H24B H 0.8634 0.6828 0.7607 0.067 Uiso 1 1 calc R . .
C25 C 0.6249(6) 0.6154(7) 0.6530(5) 0.064(3) Uani 1 1 d . . .
H25C H 0.6250 0.6203 0.6043 0.077 Uiso 1 1 calc R . .
H25D H 0.5971 0.5570 0.6623 0.077 Uiso 1 1 calc R . .
C26 C 0.5652(6) 0.6789(7) 0.6813(5) 0.056(3) Uani 1 1 d . . .
C27 C 0.5953(7) 0.7676(7) 0.6917(6) 0.068(3) Uani 1 1 d . . .
H27B H 0.6533 0.7897 0.6788 0.082 Uiso 1 1 calc R . .
C28 C 0.5393(9) 0.8218(7) 0.7207(6) 0.080(4) Uani 1 1 d . . .
H28B H 0.5620 0.8802 0.7283 0.096 Uiso 1 1 calc R . .
C29 C 0.4545(9) 0.7969(9) 0.7390(7) 0.095(4) Uani 1 1 d . . .
H29C H 0.4180 0.8354 0.7589 0.114 Uiso 1 1 calc R . .
C30 C 0.4243(8) 0.7078(9) 0.7258(7) 0.095(4) Uani 1 1 d . . .
H30B H 0.3648 0.6877 0.7363 0.114 Uiso 1 1 calc R . .
C31 C 0.4770(8) 0.6494(7) 0.6985(7) 0.080(4) Uani 1 1 d . . .
C32 C 0.4264(10) 0.5352(9) 0.6138(12) 0.181(11) Uani 1 1 d . . .
H32D H 0.4769 0.5595 0.5880 0.272 Uiso 1 1 calc R . .
H32E H 0.3725 0.5588 0.5994 0.272 Uiso 1 1 calc R . .
H32F H 0.4181 0.4728 0.6069 0.272 Uiso 1 1 calc R . .
C33 C 0.3654(10) 0.5244(9) 0.7302(9) 0.145(7) Uani 1 1 d . . .
H33D H 0.3494 0.4633 0.7193 0.218 Uiso 1 1 calc R . .
H33E H 0.3150 0.5556 0.7200 0.218 Uiso 1 1 calc R . .
H33F H 0.3807 0.5323 0.7774 0.218 Uiso 1 1 calc R . .
C34 C 1.0323(7) 0.6496(8) 0.6805(5) 0.074(3) Uani 1 1 d . . .
H34C H 0.9802 0.6151 0.6991 0.088 Uiso 1 1 calc R . .
H34D H 1.0463 0.7028 0.7081 0.088 Uiso 1 1 calc R . .
C35 C 1.1119(8) 0.5989(9) 0.6774(6) 0.097(4) Uani 1 1 d . . .
H35B H 1.1500 0.6105 0.7176 0.116 Uiso 1 1 calc R . .
H35C H 1.0924 0.5367 0.6730 0.116 Uiso 1 1 calc R . .
C36 C 1.1596(8) 0.6298(10) 0.6179(7) 0.118(6) Uani 1 1 d . . .
H36C H 1.2029 0.6803 0.6298 0.142 Uiso 1 1 calc R . .
H36D H 1.1923 0.5843 0.5985 0.142 Uiso 1 1 calc R . .
C37 C 1.0937(7) 0.6532(7) 0.5697(5) 0.069(3) Uani 1 1 d . . .
H37C H 1.0776 0.6059 0.5366 0.083 Uiso 1 1 calc R . .
H37D H 1.1171 0.7052 0.5463 0.083 Uiso 1 1 calc R . .
C38 C 0.9094(10) 0.8840(9) 0.6922(7) 0.113(5) Uani 1 1 d . . .
H38C H 0.8563 0.9075 0.6747 0.136 Uiso 1 1 calc R . .
H38D H 0.8916 0.8465 0.7293 0.136 Uiso 1 1 calc R . .
C39 C 0.9811(12) 0.9556(9) 0.7144(8) 0.136(6) Uani 1 1 d . . .
H39C H 0.9799 0.9629 0.7632 0.163 Uiso 1 1 calc R . .
H39D H 0.9672 1.0098 0.6953 0.163 Uiso 1 1 calc R . .
C40 C 1.0793(14) 0.9389(11) 0.6931(8) 0.155(8) Uani 1 1 d . . .
H40C H 1.1100 0.9083 0.7269 0.186 Uiso 1 1 calc R . .
H40D H 1.1167 0.9920 0.6815 0.186 Uiso 1 1 calc R . .
C41 C 1.0473(7) 0.8782(9) 0.6286(7) 0.100(4) Uani 1 1 d . . .
H41C H 1.0491 0.9132 0.5887 0.120 Uiso 1 1 calc R . .
H41D H 1.0883 0.8341 0.6220 0.120 Uiso 1 1 calc R . .


_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
Y1 O2 2.091(6) . ?
Y1 O4 2.372(7) . ?
Y1 O3 2.376(6) . ?
Y1 N1 2.482(7) . ?
Y1 B4 2.659(11) . ?
Y1 O1 2.683(7) . ?
Y1 B5 2.695(11) . ?
Y1 B3 2.724(11) . ?
Y1 C2 2.759(10) . ?
Y1 C1 2.778(10) . ?
Y1' O2' 2.115(6) . ?
Y1' O3' 2.362(7) . ?
Y1' O4' 2.397(6) . ?
Y1' N1' 2.480(7) . ?
Y1' O1' 2.665(7) . ?
Y1' B4' 2.703(11) . ?
Y1' B5' 2.706(11) . ?
Y1' B3' 2.717(12) . ?
Y1' C2' 2.777(11) . ?
Y1' C1' 2.834(10) . ?
N1' C17' 1.330(11) . ?
N1' C13' 1.369(10) . ?
N2' C33' 1.381(16) . ?
N2' C31' 1.398(13) . ?
N2' C32' 1.566(19) . ?
N1 C17 1.332(11) . ?
N1 C13 1.360(11) . ?
N2 C31 1.433(13) . ?
N2 C33 1.491(16) . ?
N2 C32 1.54(2) . ?
O1 C11 1.475(12) . ?
O1 C12 1.510(12) . ?
O2 C18 1.380(10) . ?
O3 C34 1.460(11) . ?
O3 C37 1.465(11) . ?
O4 C41 1.491(12) . ?
O4 C38 1.494(13) . ?
O1' C12' 1.416(12) . ?
O1' C11' 1.497(12) . ?
O2' C18' 1.364(10) . ?
O3' C34' 1.423(11) . ?
O3' C37' 1.480(12) . ?
O4' C38' 1.460(11) . ?
O4' C41' 1.524(11) . ?
C1' C11' 1.563(13) . ?
C1' B5' 1.604(15) . ?
C1' C2' 1.621(13) . ?
C1' B10' 1.630(16) . ?
C1' B6' 1.745(18) . ?
C2' B3' 1.604(15) . ?
C2' C12' 1.627(14) . ?
C2' B7' 1.663(16) . ?
C2' B6' 1.772(17) . ?
C13' C14' 1.323(13) . ?
C14' C15' 1.423(14) . ?
C15' C16' 1.371(13) . ?
C16' C17' 1.420(12) . ?
C17' C18' 1.562(12) . ?
C18' C25' 1.549(13) . ?
C18' C19' 1.572(13) . ?
C19' C24' 1.331(12) . ?
C19' C20' 1.373(13) . ?
C20' C21' 1.423(15) . ?
C21' C22' 1.314(16) . ?
C22' C23' 1.339(17) . ?
C23' C24' 1.450(16) . ?
C25' C26' 1.483(12) . ?
C26' C31' 1.394(14) . ?
C26' C27' 1.413(13) . ?
C27' C28' 1.319(13) . ?
C28' C29' 1.441(19) . ?
C29' C30' 1.44(2) . ?
C30' C31' 1.407(16) . ?
C34' C35' 1.529(16) . ?
C35' C36' 1.481(18) . ?
C36' C37' 1.535(16) . ?
C38' C39' 1.533(16) . ?
C39' C40' 1.424(17) . ?
C40' C41' 1.477(16) . ?
B3 C2 1.629(16) . ?
B3 B4 1.669(16) . ?
B3 B8 1.692(16) . ?
B3 B7 1.776(17) . ?
B4 B5 1.728(16) . ?
B4 B9 1.759(15) . ?
B4 B8 1.763(15) . ?
B5 C1 1.643(15) . ?
B5 B9 1.682(17) . ?
B5 B10 1.780(15) . ?
B6 C1 1.698(16) . ?
B6 B11 1.703(19) . ?
B6 B10 1.729(19) . ?
B6 C2 1.731(15) . ?
B6 B7 1.802(19) . ?
B7 B8 1.685(17) . ?
B7 B11 1.727(19) . ?
B7 C2 1.749(16) . ?
B8 B11 1.734(16) . ?
B8 B9 1.769(17) . ?
B9 B10 1.756(19) . ?
B9 B11 1.785(17) . ?
B10 C1 1.645(16) . ?
B10 B11 1.80(2) . ?
B3' B7' 1.769(17) . ?
B3' B4' 1.805(17) . ?
B3' B8' 1.839(17) . ?
B4' B5' 1.765(16) . ?
B4' B8' 1.795(17) . ?
B4' B9' 1.813(16) . ?
B5' B10' 1.820(17) . ?
B5' B9' 1.821(17) . ?
B6' B11' 1.67(2) . ?
B6' B10' 1.71(2) . ?
B6' B7' 1.76(2) . ?
B7' B11' 1.747(18) . ?
B7' B8' 1.779(19) . ?
B8' B11' 1.803(18) . ?
B8' B9' 1.810(17) . ?
B9' B11' 1.838(18) . ?
B9' B10' 1.847(19) . ?
B10' B11' 1.81(2) . ?
C1 C2 1.573(13) . ?
C1 C11 1.575(14) . ?
C2 C12 1.545(14) . ?
C13 C14 1.392(13) . ?
C14 C15 1.379(14) . ?
C15 C16 1.372(14) . ?
C16 C17 1.439(13) . ?
C17 C18 1.524(13) . ?
C18 C19 1.561(13) . ?
C18 C25 1.594(12) . ?
C19 C20 1.386(13) . ?
C19 C24 1.390(12) . ?
C20 C21 1.384(16) . ?
C21 C22 1.463(19) . ?
C22 C23 1.249(17) . ?
C23 C24 1.371(14) . ?
C25 C26 1.495(13) . ?
C26 C31 1.385(14) . ?
C26 C27 1.395(13) . ?
C27 C28 1.365(14) . ?
C28 C29 1.331(15) . ?
C29 C30 1.409(15) . ?
C30 C31 1.363(15) . ?
C34 C35 1.491(14) . ?
C35 C36 1.449(15) . ?
C36 C37 1.441(14) . ?
C38 C39 1.492(16) . ?
C39 C40 1.57(2) . ?
C40 C41 1.591(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
O2 Y1 O4 91.5(2) . . ?
O2 Y1 O3 113.4(2) . . ?
O4 Y1 O3 73.7(2) . . ?
O2 Y1 N1 67.3(3) . . ?
O4 Y1 N1 130.9(3) . . ?
O3 Y1 N1 75.4(2) . . ?
O2 Y1 B4 139.5(3) . . ?
O4 Y1 B4 128.2(3) . . ?
O3 Y1 B4 88.6(3) . . ?
N1 Y1 B4 87.8(3) . . ?
O2 Y1 O1 77.0(2) . . ?
O4 Y1 O1 70.8(2) . . ?
O3 Y1 O1 143.3(2) . . ?
N1 Y1 O1 137.2(3) . . ?
B4 Y1 O1 105.9(3) . . ?
O2 Y1 B5 104.8(3) . . ?
O4 Y1 B5 147.5(3) . . ?
O3 Y1 B5 122.2(3) . . ?
N1 Y1 B5 81.6(3) . . ?
B4 Y1 B5 37.7(4) . . ?
O1 Y1 B5 85.4(3) . . ?
O2 Y1 B3 157.1(3) . . ?
O4 Y1 B3 94.2(3) . . ?
O3 Y1 B3 89.5(3) . . ?
N1 Y1 B3 122.7(3) . . ?
B4 Y1 B3 36.1(4) . . ?
O1 Y1 B3 84.0(3) . . ?
B5 Y1 B3 60.6(4) . . ?
O2 Y1 C2 123.5(3) . . ?
O4 Y1 C2 89.7(3) . . ?
O3 Y1 C2 121.0(3) . . ?
N1 Y1 C2 139.3(3) . . ?
B4 Y1 C2 58.3(3) . . ?
O1 Y1 C2 50.5(3) . . ?
B5 Y1 C2 57.9(3) . . ?
B3 Y1 C2 34.6(3) . . ?
O2 Y1 C1 100.3(3) . . ?
O4 Y1 C1 115.4(3) . . ?
O3 Y1 C1 145.2(3) . . ?
N1 Y1 C1 111.9(3) . . ?
B4 Y1 C1 58.8(3) . . ?
O1 Y1 C1 51.4(3) . . ?
B5 Y1 C1 34.9(3) . . ?
B3 Y1 C1 57.4(3) . . ?
C2 Y1 C1 33.0(3) . . ?
O2' Y1' O3' 112.8(2) . . ?
O2' Y1' O4' 87.8(2) . . ?
O3' Y1' O4' 74.4(2) . . ?
O2' Y1' N1' 66.4(2) . . ?
O3' Y1' N1' 78.3(2) . . ?
O4' Y1' N1' 130.9(3) . . ?
O2' Y1' O1' 78.7(2) . . ?
O3' Y1' O1' 144.2(2) . . ?
O4' Y1' O1' 72.2(2) . . ?
N1' Y1' O1' 134.9(2) . . ?
O2' Y1' B4' 140.6(3) . . ?
O3' Y1' B4' 86.9(3) . . ?
O4' Y1' B4' 131.3(3) . . ?
N1' Y1' B4' 86.1(3) . . ?
O1' Y1' B4' 105.7(3) . . ?
O2' Y1' B5' 160.0(3) . . ?
O3' Y1' B5' 87.1(3) . . ?
O4' Y1' B5' 95.4(3) . . ?
N1' Y1' B5' 123.2(3) . . ?
O1' Y1' B5' 83.5(3) . . ?
B4' Y1' B5' 38.1(3) . . ?
O2' Y1' B3' 105.7(3) . . ?
O3' Y1' B3' 122.3(3) . . ?
O4' Y1' B3' 149.2(3) . . ?
N1' Y1' B3' 79.8(3) . . ?
O1' Y1' B3' 83.3(3) . . ?
B4' Y1' B3' 38.9(4) . . ?
B5' Y1' B3' 62.9(4) . . ?
O2' Y1' C2' 103.8(3) . . ?
O3' Y1' C2' 142.4(3) . . ?
O4' Y1' C2' 116.6(3) . . ?
N1' Y1' C2' 110.1(3) . . ?
O1' Y1' C2' 50.8(3) . . ?
B4' Y1' C2' 58.3(3) . . ?
B5' Y1' C2' 57.2(3) . . ?
B3' Y1' C2' 33.9(3) . . ?
O2' Y1' C1' 126.9(3) . . ?
O3' Y1' C1' 117.9(3) . . ?
O4' Y1' C1' 91.0(3) . . ?
N1' Y1' C1' 138.1(3) . . ?
O1' Y1' C1' 50.9(3) . . ?
B4' Y1' C1' 58.7(3) . . ?
B5' Y1' C1' 33.5(3) . . ?
B3' Y1' C1' 58.7(3) . . ?
C2' Y1' C1' 33.6(3) . . ?
C17' N1' C13' 117.7(8) . . ?
C17' N1' Y1' 116.5(6) . . ?
C13' N1' Y1' 125.8(6) . . ?
C33' N2' C31' 117.1(13) . . ?
C33' N2' C32' 112.8(14) . . ?
C31' N2' C32' 109.2(12) . . ?
C17 N1 C13 117.9(8) . . ?
C17 N1 Y1 115.6(6) . . ?
C13 N1 Y1 126.4(7) . . ?
C31 N2 C33 116.9(11) . . ?
C31 N2 C32 110.0(11) . . ?
C33 N2 C32 110.3(12) . . ?
C11 O1 C12 104.8(8) . . ?
C11 O1 Y1 92.9(5) . . ?
C12 O1 Y1 94.6(5) . . ?
C18 O2 Y1 131.0(6) . . ?
C34 O3 C37 109.3(7) . . ?
C34 O3 Y1 119.6(6) . . ?
C37 O3 Y1 131.0(6) . . ?
C41 O4 C38 108.7(9) . . ?
C41 O4 Y1 130.1(7) . . ?
C38 O4 Y1 121.2(7) . . ?
C12' O1' C11' 106.8(8) . . ?
C12' O1' Y1' 95.4(5) . . ?
C11' O1' Y1' 95.6(5) . . ?
C18' O2' Y1' 133.2(5) . . ?
C34' O3' C37' 109.7(8) . . ?
C34' O3' Y1' 130.9(7) . . ?
C37' O3' Y1' 119.2(6) . . ?
C38' O4' C41' 108.2(8) . . ?
C38' O4' Y1' 131.1(6) . . ?
C41' O4' Y1' 120.6(6) . . ?
C11' C1' B5' 130.6(10) . . ?
C11' C1' C2' 102.9(9) . . ?
B5' C1' C2' 109.1(8) . . ?
C11' C1' B10' 130.2(9) . . ?
B5' C1' B10' 68.5(8) . . ?
C2' C1' B10' 112.6(9) . . ?
C11' C1' B6' 111.2(10) . . ?
B5' C1' B6' 116.5(10) . . ?
C2' C1' B6' 63.4(7) . . ?
B10' C1' B6' 60.7(7) . . ?
C11' C1' Y1' 87.7(6) . . ?
B5' C1' Y1' 68.8(5) . . ?
C2' C1' Y1' 71.3(5) . . ?
B10' C1' Y1' 135.7(7) . . ?
B6' C1' Y1' 133.6(7) . . ?
B3' C2' C1' 115.2(8) . . ?
B3' C2' C12' 127.4(10) . . ?
C1' C2' C12' 103.1(8) . . ?
B3' C2' B7' 65.6(7) . . ?
C1' C2' B7' 112.1(9) . . ?
C12' C2' B7' 130.5(9) . . ?
B3' C2' B6' 117.7(10) . . ?
C1' C2' B6' 61.7(7) . . ?
C12' C2' B6' 111.7(9) . . ?
B7' C2' B6' 61.7(8) . . ?
B3' C2' Y1' 71.0(6) . . ?
C1' C2' Y1' 75.2(5) . . ?
C12' C2' Y1' 86.6(6) . . ?
B7' C2' Y1' 134.6(7) . . ?
B6' C2' Y1' 135.7(7) . . ?
O1' C11' C1' 101.4(7) . . ?
O1' C12' C2' 100.1(8) . . ?
C14' C13' N1' 121.6(9) . . ?
C13' C14' C15' 123.1(10) . . ?
C16' C15' C14' 115.1(10) . . ?
C15' C16' C17' 119.8(9) . . ?
N1' C17' C16' 122.6(8) . . ?
N1' C17' C18' 115.2(8) . . ?
C16' C17' C18' 122.2(8) . . ?
O2' C18' C25' 113.0(8) . . ?
O2' C18' C17' 107.1(7) . . ?
C25' C18' C17' 109.4(8) . . ?
O2' C18' C19' 109.6(8) . . ?
C25' C18' C19' 111.6(8) . . ?
C17' C18' C19' 105.7(8) . . ?
C24' C19' C20' 119.6(10) . . ?
C24' C19' C18' 118.9(10) . . ?
C20' C19' C18' 120.9(10) . . ?
C19' C20' C21' 120.1(12) . . ?
C22' C21' C20' 121.2(13) . . ?
C21' C22' C23' 118.5(14) . . ?
C22' C23' C24' 122.5(13) . . ?
C19' C24' C23' 117.9(11) . . ?
C26' C25' C18' 115.3(8) . . ?
C31' C26' C27' 116.9(9) . . ?
C31' C26' C25' 121.8(10) . . ?
C27' C26' C25' 121.3(9) . . ?
C28' C27' C26' 126.0(11) . . ?
C27' C28' C29' 116.6(13) . . ?
C28' C29' C30' 120.6(13) . . ?
C31' C30' C29' 116.5(14) . . ?
C26' C31' N2' 118.9(10) . . ?
C26' C31' C30' 121.0(12) . . ?
N2' C31' C30' 119.5(12) . . ?
O3' C34' C35' 109.0(10) . . ?
C36' C35' C34' 106.4(11) . . ?
C35' C36' C37' 106.8(12) . . ?
O3' C37' C36' 106.4(9) . . ?
O4' C38' C39' 102.0(10) . . ?
C40' C39' C38' 107.5(13) . . ?
C39' C40' C41' 108.5(11) . . ?
C40' C41' O4' 104.9(10) . . ?
C2 B3 B4 106.4(9) . . ?
C2 B3 B8 105.0(8) . . ?
B4 B3 B8 63.3(7) . . ?
C2 B3 B7 61.7(7) . . ?
B4 B3 B7 111.5(9) . . ?
B8 B3 B7 58.1(7) . . ?
C2 B3 Y1 73.9(5) . . ?
B4 B3 Y1 69.8(5) . . ?
B8 B3 Y1 130.6(8) . . ?
B7 B3 Y1 134.2(8) . . ?
B3 B4 B5 107.1(9) . . ?
B3 B4 B9 106.7(8) . . ?
B5 B4 B9 57.7(7) . . ?
B3 B4 B8 59.0(7) . . ?
B5 B4 B8 106.2(8) . . ?
B9 B4 B8 60.3(7) . . ?
B3 B4 Y1 74.1(6) . . ?
B5 B4 Y1 72.3(6) . . ?
B9 B4 Y1 128.2(7) . . ?
B8 B4 Y1 130.7(7) . . ?
C1 B5 B9 103.7(8) . . ?
C1 B5 B4 104.9(8) . . ?
B9 B5 B4 62.1(7) . . ?
C1 B5 B10 57.3(7) . . ?
B9 B5 B10 60.9(7) . . ?
B4 B5 B10 110.9(9) . . ?
C1 B5 Y1 75.3(6) . . ?
B9 B5 Y1 130.2(8) . . ?
B4 B5 Y1 70.0(5) . . ?
B10 B5 Y1 131.6(7) . . ?
C1 B6 B11 104.4(9) . . ?
C1 B6 B10 57.4(7) . . ?
B11 B6 B10 63.4(9) . . ?
C1 B6 C2 54.6(6) . . ?
B11 B6 C2 103.2(9) . . ?
B10 B6 C2 102.5(8) . . ?
C1 B6 B7 103.7(8) . . ?
B11 B6 B7 58.9(8) . . ?
B10 B6 B7 110.2(11) . . ?
C2 B6 B7 59.3(7) . . ?
B8 B7 B11 61.1(8) . . ?
B8 B7 C2 100.2(8) . . ?
B11 B7 C2 101.4(9) . . ?
B8 B7 B3 58.5(7) . . ?
B11 B7 B3 106.0(9) . . ?
C2 B7 B3 55.0(6) . . ?
B8 B7 B6 105.7(10) . . ?
B11 B7 B6 57.7(8) . . ?
C2 B7 B6 58.3(7) . . ?
B3 B7 B6 104.2(9) . . ?
B7 B8 B3 63.5(8) . . ?
B7 B8 B11 60.7(7) . . ?
B3 B8 B11 109.5(9) . . ?
B7 B8 B4 111.4(9) . . ?
B3 B8 B4 57.7(6) . . ?
B11 B8 B4 110.2(9) . . ?
B7 B8 B9 110.1(9) . . ?
B3 B8 B9 105.3(9) . . ?
B11 B8 B9 61.3(7) . . ?
B4 B8 B9 59.7(6) . . ?
B5 B9 B10 62.3(7) . . ?
B5 B9 B4 60.2(7) . . ?
B10 B9 B4 110.6(9) . . ?
B5 B9 B8 107.9(9) . . ?
B10 B9 B8 108.1(9) . . ?
B4 B9 B8 60.0(6) . . ?
B5 B9 B11 110.2(10) . . ?
B10 B9 B11 61.2(7) . . ?
B4 B9 B11 108.1(9) . . ?
B8 B9 B11 58.4(6) . . ?
C1 B10 B6 60.4(7) . . ?
C1 B10 B9 100.4(8) . . ?
B6 B10 B9 105.9(11) . . ?
C1 B10 B5 57.2(6) . . ?
B6 B10 B5 107.5(9) . . ?
B9 B10 B5 56.8(7) . . ?
C1 B10 B11 102.3(9) . . ?
B6 B10 B11 57.6(8) . . ?
B9 B10 B11 60.2(8) . . ?
B5 B10 B11 105.1(9) . . ?
B6 B11 B7 63.4(8) . . ?
B6 B11 B8 108.0(9) . . ?
B7 B11 B8 58.3(7) . . ?
B6 B11 B9 105.7(9) . . ?
B7 B11 B9 107.4(8) . . ?
B8 B11 B9 60.3(6) . . ?
B6 B11 B10 59.0(8) . . ?
B7 B11 B10 110.2(9) . . ?
B8 B11 B10 107.6(8) . . ?
B9 B11 B10 58.6(7) . . ?
C2' B3' B7' 58.8(7) . . ?
C2' B3' B4' 103.0(9) . . ?
B7' B3' B4' 106.5(9) . . ?
C2' B3' B8' 102.9(9) . . ?
B7' B3' B8' 59.0(7) . . ?
B4' B3' B8' 59.0(7) . . ?
C2' B3' Y1' 75.1(6) . . ?
B7' B3' Y1' 132.2(7) . . ?
B4' B3' Y1' 70.1(5) . . ?
B8' B3' Y1' 127.4(8) . . ?
B5' B4' B8' 107.9(9) . . ?
B5' B4' B3' 104.8(8) . . ?
B8' B4' B3' 61.4(7) . . ?
B5' B4' B9' 61.2(7) . . ?
B8' B4' B9' 60.2(7) . . ?
B3' B4' B9' 108.8(8) . . ?
B5' B4' Y1' 71.1(5) . . ?
B8' B4' Y1' 130.5(7) . . ?
B3' B4' Y1' 71.0(5) . . ?
B9' B4' Y1' 130.6(7) . . ?
C1' B5' B4' 107.5(8) . . ?
C1' B5' B10' 56.4(7) . . ?
B4' B5' B10' 109.8(9) . . ?
C1' B5' B9' 104.7(9) . . ?
B4' B5' B9' 60.7(7) . . ?
B10' B5' B9' 61.0(7) . . ?
C1' B5' Y1' 77.6(6) . . ?
B4' B5' Y1' 70.9(5) . . ?
B10' B5' Y1' 132.5(7) . . ?
B9' B5' Y1' 130.0(7) . . ?
B11' B6' B10' 65.0(9) . . ?
B11' B6' C1' 104.9(11) . . ?
B10' B6' C1' 56.3(8) . . ?
B11' B6' B7' 61.2(9) . . ?
B10' B6' B7' 111.7(12) . . ?
C1' B6' B7' 101.9(10) . . ?
B11' B6' C2' 102.8(11) . . ?
B10' B6' C2' 101.9(10) . . ?
C1' B6' C2' 54.9(6) . . ?
B7' B6' C2' 56.1(7) . . ?
C2' B7' B11' 104.0(9) . . ?
C2' B7' B6' 62.2(7) . . ?
B11' B7' B6' 56.6(8) . . ?
C2' B7' B3' 55.6(7) . . ?
B11' B7' B3' 111.0(10) . . ?
B6' B7' B3' 109.8(10) . . ?
C2' B7' B8' 103.1(9) . . ?
B11' B7' B8' 61.5(8) . . ?
B6' B7' B8' 107.3(10) . . ?
B3' B7' B8' 62.4(7) . . ?
B7' B8' B4' 106.6(9) . . ?
B7' B8' B11' 58.4(7) . . ?
B4' B8' B11' 108.1(9) . . ?
B7' B8' B9' 107.5(9) . . ?
B4' B8' B9' 60.4(7) . . ?
B11' B8' B9' 61.2(7) . . ?
B7' B8' B3' 58.5(7) . . ?
B4' B8' B3' 59.6(7) . . ?
B11' B8' B3' 105.5(9) . . ?
B9' B8' B3' 107.5(9) . . ?
B8' B9' B4' 59.4(7) . . ?
B8' B9' B5' 104.8(9) . . ?
B4' B9' B5' 58.1(6) . . ?
B8' B9' B11' 59.2(7) . . ?
B4' B9' B11' 105.9(9) . . ?
B5' B9' B11' 104.7(9) . . ?
B8' B9' B10' 106.6(9) . . ?
B4' B9' B10' 106.5(8) . . ?
B5' B9' B10' 59.5(7) . . ?
B11' B9' B10' 58.9(7) . . ?
C1' B10' B6' 63.0(8) . . ?
C1' B10' B11' 103.5(9) . . ?
B6' B10' B11' 56.4(8) . . ?
C1' B10' B5' 55.1(6) . . ?
B6' B10' B5' 107.6(9) . . ?
B11' B10' B5' 105.8(9) . . ?
C1' B10' B9' 102.5(9) . . ?
B6' B10' B9' 106.6(10) . . ?
B11' B10' B9' 60.3(7) . . ?
B5' B10' B9' 59.5(7) . . ?
B6' B11' B7' 62.2(8) . . ?
B6' B11' B8' 110.7(10) . . ?
B7' B11' B8' 60.1(7) . . ?
B6' B11' B10' 58.7(8) . . ?
B7' B11' B10' 107.6(9) . . ?
B8' B11' B10' 108.4(9) . . ?
B6' B11' B9' 108.9(11) . . ?
B7' B11' B9' 107.7(9) . . ?
B8' B11' B9' 59.6(7) . . ?
B10' B11' B9' 60.8(7) . . ?
C2 C1 C11 102.5(9) . . ?
C2 C1 B5 110.3(8) . . ?
C11 C1 B5 131.1(9) . . ?
C2 C1 B10 114.0(9) . . ?
C11 C1 B10 130.3(10) . . ?
B5 C1 B10 65.5(7) . . ?
C2 C1 B6 63.8(7) . . ?
C11 C1 B6 111.0(9) . . ?
B5 C1 B6 115.7(9) . . ?
B10 C1 B6 62.3(8) . . ?
C2 C1 Y1 72.8(5) . . ?
C11 C1 Y1 87.2(6) . . ?
B5 C1 Y1 69.8(5) . . ?
B10 C1 Y1 134.2(7) . . ?
B6 C1 Y1 135.4(7) . . ?
C12 C2 C1 106.9(9) . . ?
C12 C2 B3 130.9(9) . . ?
C1 C2 B3 111.2(8) . . ?
C12 C2 B6 110.4(9) . . ?
C1 C2 B6 61.6(7) . . ?
B3 C2 B6 114.3(9) . . ?
C12 C2 B7 126.8(9) . . ?
C1 C2 B7 111.8(9) . . ?
B3 C2 B7 63.3(7) . . ?
B6 C2 B7 62.4(7) . . ?
C12 C2 Y1 90.9(6) . . ?
C1 C2 Y1 74.2(5) . . ?
B3 C2 Y1 71.6(5) . . ?
B6 C2 Y1 134.6(7) . . ?
B7 C2 Y1 133.5(7) . . ?
O1 C11 C1 101.9(8) . . ?
O1 C12 C2 98.9(8) . . ?
N1 C13 C14 122.6(11) . . ?
C15 C14 C13 120.1(11) . . ?
C16 C15 C14 117.8(10) . . ?
C15 C16 C17 119.8(10) . . ?
N1 C17 C16 121.4(9) . . ?
N1 C17 C18 115.1(8) . . ?
C16 C17 C18 123.4(9) . . ?
O2 C18 C17 109.6(8) . . ?
O2 C18 C19 110.9(8) . . ?
C17 C18 C19 105.6(8) . . ?
O2 C18 C25 110.6(8) . . ?
C17 C18 C25 108.0(8) . . ?
C19 C18 C25 112.0(8) . . ?
C20 C19 C24 118.3(10) . . ?
C20 C19 C18 123.7(9) . . ?
C24 C19 C18 117.6(9) . . ?
C21 C20 C19 119.7(12) . . ?
C20 C21 C22 117.1(13) . . ?
C23 C22 C21 122.7(14) . . ?
C22 C23 C24 120.2(13) . . ?
C23 C24 C19 121.9(10) . . ?
C26 C25 C18 118.2(8) . . ?
C31 C26 C27 118.2(10) . . ?
C31 C26 C25 119.5(10) . . ?
C27 C26 C25 122.3(9) . . ?
C28 C27 C26 119.8(11) . . ?
C29 C28 C27 124.5(12) . . ?
C28 C29 C30 114.8(12) . . ?
C31 C30 C29 123.9(11) . . ?
C30 C31 C26 118.7(11) . . ?
C30 C31 N2 121.9(11) . . ?
C26 C31 N2 119.4(11) . . ?
O3 C34 C35 104.3(8) . . ?
C36 C35 C34 104.0(10) . . ?
C37 C36 C35 108.2(10) . . ?
C36 C37 O3 104.8(9) . . ?
C39 C38 O4 104.1(11) . . ?
C38 C39 C40 113.7(13) . . ?
C39 C40 C41 95.3(14) . . ?
O4 C41 C40 110.2(11) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.133
# SQUEEZE RESULTS (APPEND TO CIF) 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.030 0.944 0.454 13.6 -2.0
2 0.042 0.445 0.046 16.4 -7.5
3 0.500 0.415 1.000 676.5 207.7
4 0.500 0.930 0.500 567.6 121.8
5 0.956 0.555 0.953 16.0 -2.5
6 0.970 0.056 0.546 13.9 -2.4
_platon_squeeze_details          
; 
;
####################################################################### 
# 
# 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_7a
_database_code_depnum_ccdc_archive 'CCDC 1041803'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H59 B9 N3 O5 Y'
_chemical_formula_weight         836.09

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.1388(10)
_cell_length_b                   17.5513(14)
_cell_length_c                   21.6196(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.141(2)
_cell_angle_gamma                90.00
_cell_volume                     4466.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    150
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5172
_exptl_absorpt_correction_T_max  0.6939
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41738
_diffrn_reflns_av_R_equivalents  0.1835
_diffrn_reflns_av_unetI/netI     0.1485
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.25
_reflns_number_total             8085
_reflns_number_gt                5044
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1017P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8085
_refine_ls_number_parameters     533
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2100
_refine_ls_wR_factor_gt          0.1731
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.32743(4) 0.41654(3) 0.81706(2) 0.03447(19) Uani 1 1 d . . .
O1 O 0.3413(3) 0.3575(2) 0.92914(15) 0.0515(10) Uani 1 1 d . . .
O2 O 0.2252(3) 0.3062(2) 0.79393(15) 0.0452(9) Uani 1 1 d . . .
O3 O 0.2503(3) 0.41464(19) 0.71613(15) 0.0407(8) Uani 1 1 d . . .
N1 N 0.2465(5) 0.0770(3) 0.8206(3) 0.0636(14) Uani 1 1 d . . .
N2 N 0.1661(3) 0.2966(2) 0.68533(16) 0.0375(10) Uani 1 1 d . . .
N3 N 0.2141(4) 0.3754(3) 0.61164(19) 0.0529(13) Uani 1 1 d . . .
C1 C 0.5157(5) 0.4034(4) 0.9195(3) 0.0491(15) Uani 1 1 d . . .
C2 C 0.4914(4) 0.3237(3) 0.8864(2) 0.0432(13) Uani 1 1 d . . .
C11 C 0.4328(5) 0.4079(4) 0.9623(3) 0.0636(18) Uani 1 1 d . . .
H11A H 0.4673 0.3896 1.0050 0.076 Uiso 1 1 calc R . .
H11B H 0.4057 0.4595 0.9648 0.076 Uiso 1 1 calc R . .
C12 C 0.4000(5) 0.2895(4) 0.9153(3) 0.0504(14) Uani 1 1 d . . .
H12A H 0.3494 0.2565 0.8851 0.061 Uiso 1 1 calc R . .
H12B H 0.4330 0.2610 0.9538 0.061 Uiso 1 1 calc R . .
C13 C 0.1715(4) 0.2716(3) 0.7454(2) 0.0359(12) Uani 1 1 d . . .
C14 C 0.1107(5) 0.1994(3) 0.7538(2) 0.0462(14) Uani 1 1 d . . .
H14A H 0.0318 0.2035 0.7304 0.055 Uiso 1 1 calc R . .
H14B H 0.1443 0.1573 0.7358 0.055 Uiso 1 1 calc R . .
C15 C 0.1158(5) 0.1826(3) 0.8224(2) 0.0450(13) Uani 1 1 d . . .
C16 C 0.0506(6) 0.2251(4) 0.8536(3) 0.0612(17) Uani 1 1 d . . .
H16A H -0.0004 0.2606 0.8308 0.073 Uiso 1 1 calc R . .
C17 C 0.0596(8) 0.2160(5) 0.9184(3) 0.083(2) Uani 1 1 d . . .
H17A H 0.0165 0.2459 0.9391 0.100 Uiso 1 1 calc R . .
C18 C 0.1318(8) 0.1629(5) 0.9510(3) 0.084(3) Uani 1 1 d . . .
H18A H 0.1393 0.1575 0.9947 0.101 Uiso 1 1 calc R . .
C19 C 0.1948(7) 0.1162(5) 0.9208(3) 0.075(2) Uani 1 1 d . . .
H19A H 0.2425 0.0792 0.9439 0.090 Uiso 1 1 calc R . .
C20 C 0.1864(5) 0.1253(4) 0.8551(3) 0.0517(15) Uani 1 1 d . . .
C21 C 0.2556(8) -0.0031(4) 0.8412(4) 0.106(3) Uani 1 1 d . . .
H21A H 0.1820 -0.0215 0.8430 0.159 Uiso 1 1 calc R . .
H21B H 0.3067 -0.0069 0.8827 0.159 Uiso 1 1 calc R . .
H21C H 0.2841 -0.0331 0.8113 0.159 Uiso 1 1 calc R . .
C22 C 0.3559(6) 0.1072(5) 0.8166(4) 0.089(2) Uani 1 1 d . . .
H22A H 0.3471 0.1592 0.8025 0.133 Uiso 1 1 calc R . .
H22B H 0.3850 0.0776 0.7868 0.133 Uiso 1 1 calc R . .
H22C H 0.4080 0.1048 0.8578 0.133 Uiso 1 1 calc R . .
C23 C 0.1077(5) 0.2476(3) 0.6325(2) 0.0447(13) Uani 1 1 d . . .
C24 C 0.1697(6) 0.1916(4) 0.6114(3) 0.0558(16) Uani 1 1 d . . .
C25 C 0.1112(8) 0.1433(4) 0.5636(3) 0.079(2) Uani 1 1 d . . .
H25A H 0.1501 0.1048 0.5483 0.095 Uiso 1 1 calc R . .
C26 C -0.0045(8) 0.1520(5) 0.5386(3) 0.084(2) Uani 1 1 d . . .
H26A H -0.0427 0.1188 0.5072 0.100 Uiso 1 1 calc R . .
C27 C -0.0627(6) 0.2081(5) 0.5593(3) 0.072(2) Uani 1 1 d . . .
H27A H -0.1402 0.2132 0.5415 0.087 Uiso 1 1 calc R . .
C28 C -0.0083(5) 0.2590(4) 0.6074(2) 0.0554(16) Uani 1 1 d . . .
C29 C -0.0720(5) 0.3212(4) 0.6297(3) 0.0702(19) Uani 1 1 d . . .
H29A H -0.0214 0.3496 0.6627 0.105 Uiso 1 1 calc R . .
H29B H -0.1319 0.2998 0.6461 0.105 Uiso 1 1 calc R . .
H29C H -0.1039 0.3545 0.5946 0.105 Uiso 1 1 calc R . .
C30 C 0.2944(6) 0.1821(4) 0.6363(3) 0.080(2) Uani 1 1 d . . .
H30A H 0.3222 0.2196 0.6687 0.121 Uiso 1 1 calc R . .
H30B H 0.3313 0.1886 0.6022 0.121 Uiso 1 1 calc R . .
H30C H 0.3101 0.1320 0.6541 0.121 Uiso 1 1 calc R . .
C31 C 0.2150(4) 0.3676(3) 0.6699(2) 0.0393(12) Uani 1 1 d . . .
C32 C 0.2562(6) 0.4439(4) 0.5918(2) 0.0553(16) Uani 1 1 d . . .
C33 C 0.3639(7) 0.4446(5) 0.5811(3) 0.077(2) Uani 1 1 d . . .
C34 C 0.4002(9) 0.5109(7) 0.5558(4) 0.099(3) Uani 1 1 d . . .
H34A H 0.4717 0.5116 0.5474 0.119 Uiso 1 1 calc R . .
C35 C 0.3345(11) 0.5734(6) 0.5433(4) 0.107(4) Uani 1 1 d . . .
H35A H 0.3612 0.6172 0.5276 0.129 Uiso 1 1 calc R . .
C36 C 0.2285(10) 0.5721(5) 0.5540(4) 0.101(3) Uani 1 1 d . . .
H36A H 0.1821 0.6147 0.5441 0.122 Uiso 1 1 calc R . .
C37 C 0.1884(7) 0.5086(4) 0.5793(3) 0.074(2) Uani 1 1 d . . .
C38 C 0.0730(8) 0.5085(5) 0.5921(4) 0.110(3) Uani 1 1 d . . .
H38A H 0.0593 0.4600 0.6094 0.166 Uiso 1 1 calc R . .
H38B H 0.0168 0.5173 0.5530 0.166 Uiso 1 1 calc R . .
H38C H 0.0685 0.5480 0.6221 0.166 Uiso 1 1 calc R . .
C39 C 0.4387(7) 0.3752(6) 0.5946(4) 0.108(3) Uani 1 1 d . . .
H39A H 0.5097 0.3856 0.5842 0.162 Uiso 1 1 calc R . .
H39B H 0.4018 0.3333 0.5691 0.162 Uiso 1 1 calc R . .
H39C H 0.4523 0.3622 0.6389 0.162 Uiso 1 1 calc R . .
O4 O 0.3058(3) 0.5490(2) 0.79887(18) 0.0539(10) Uani 1 1 d D B .
C40 C 0.3312(8) 0.5853(4) 0.7438(4) 0.085(2) Uani 1 1 d D . .
H40A H 0.2950 0.5593 0.7045 0.102 Uiso 1 1 calc R A 1
H40B H 0.4124 0.5884 0.7476 0.102 Uiso 1 1 calc R A 1
C41 C 0.2792(19) 0.6638(8) 0.7480(8) 0.176(9) Uani 0.690(19) 1 d PDU B 1
H41A H 0.1969 0.6618 0.7391 0.211 Uiso 0.690(19) 1 calc PR B 1
H41B H 0.3021 0.7005 0.7200 0.211 Uiso 0.690(19) 1 calc PR B 1
C42 C 0.3363(19) 0.6807(9) 0.8219(8) 0.153(8) Uani 0.690(19) 1 d PDU B 1
H42A H 0.4184 0.6846 0.8310 0.184 Uiso 0.690(19) 1 calc PR B 1
H42B H 0.3046 0.7252 0.8377 0.184 Uiso 0.690(19) 1 calc PR B 1
C41' C 0.369(2) 0.6632(10) 0.7737(13) 0.092(10) Uani 0.310(19) 1 d PDU B 2
H41C H 0.3746 0.7010 0.7419 0.111 Uiso 0.310(19) 1 calc PR B 2
H41D H 0.4404 0.6603 0.8058 0.111 Uiso 0.310(19) 1 calc PR B 2
C42' C 0.265(2) 0.6784(11) 0.8038(11) 0.072(9) Uani 0.310(19) 1 d PDU B 2
H42C H 0.2714 0.7253 0.8282 0.087 Uiso 0.310(19) 1 calc PR B 2
H42D H 0.1919 0.6751 0.7733 0.087 Uiso 0.310(19) 1 calc PR B 2
C43 C 0.2967(8) 0.6068(4) 0.8450(4) 0.081(2) Uani 1 1 d D . .
H43A H 0.3438 0.5938 0.8867 0.097 Uiso 1 1 calc R B 1
H43B H 0.2186 0.6114 0.8481 0.097 Uiso 1 1 calc R B 1
O5 O 0.1551(3) 0.4536(3) 0.84410(17) 0.0548(10) Uani 1 1 d . . .
C44 C 0.0594(6) 0.4784(6) 0.7927(3) 0.088(3) Uani 1 1 d . . .
H44A H 0.0795 0.5238 0.7724 0.105 Uiso 1 1 calc R . .
H44B H 0.0387 0.4387 0.7608 0.105 Uiso 1 1 calc R . .
C45 C -0.0310(8) 0.4936(9) 0.8202(5) 0.176(7) Uani 1 1 d . . .
H45A H -0.1014 0.4751 0.7927 0.211 Uiso 1 1 calc R . .
H45B H -0.0380 0.5481 0.8256 0.211 Uiso 1 1 calc R . .
C46 C -0.0102(6) 0.4563(5) 0.8812(4) 0.091(3) Uani 1 1 d . . .
H46A H -0.0542 0.4097 0.8781 0.110 Uiso 1 1 calc R . .
H46B H -0.0309 0.4893 0.9125 0.110 Uiso 1 1 calc R . .
C47 C 0.1131(5) 0.4392(4) 0.8995(3) 0.0652(18) Uani 1 1 d . . .
H47A H 0.1513 0.4716 0.9346 0.078 Uiso 1 1 calc R . .
H47B H 0.1258 0.3864 0.9126 0.078 Uiso 1 1 calc R . .
B3 B 0.4999(5) 0.3280(4) 0.8111(3) 0.0442(15) Uani 1 1 d . . .
H3 H 0.4527 0.2909 0.7726 0.053 Uiso 1 1 calc R . .
B4 B 0.5369(5) 0.4218(4) 0.7984(3) 0.0468(16) Uani 1 1 d . . .
H4 H 0.5191 0.4503 0.7517 0.056 Uiso 1 1 calc R . .
B5 B 0.5388(5) 0.4685(4) 0.8707(3) 0.0505(17) Uani 1 1 d . . .
H5 H 0.5174 0.5290 0.8741 0.061 Uiso 1 1 calc R . .
B6 B 0.6204(6) 0.3358(5) 0.9428(3) 0.065(2) Uani 1 1 d . . .
H6 H 0.6467 0.3084 0.9899 0.078 Uiso 1 1 calc R . .
B7 B 0.6101(6) 0.2842(4) 0.8706(3) 0.0560(18) Uani 1 1 d . . .
H7 H 0.6292 0.2230 0.8704 0.067 Uiso 1 1 calc R . .
B8 B 0.6427(6) 0.3508(4) 0.8152(3) 0.0550(18) Uani 1 1 d . . .
H8 H 0.6864 0.3323 0.7788 0.066 Uiso 1 1 calc R . .
B9 B 0.6691(6) 0.4415(5) 0.8525(4) 0.0588(19) Uani 1 1 d . . .
H9 H 0.7292 0.4829 0.8409 0.071 Uiso 1 1 calc R . .
B10 B 0.6524(6) 0.4310(5) 0.9318(4) 0.065(2) Uani 1 1 d . . .
H10 H 0.7000 0.4658 0.9717 0.078 Uiso 1 1 calc R . .
B11 B 0.7166(6) 0.3558(5) 0.8976(4) 0.063(2) Uani 1 1 d . . .
H11 H 0.8071 0.3412 0.9144 0.075 Uiso 1 1 calc R . .


_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
Y1 O3 2.154(3) . ?
Y1 O2 2.289(3) . ?
Y1 O4 2.361(4) . ?
Y1 O5 2.395(4) . ?
Y1 O1 2.603(3) . ?
Y1 B3 2.636(6) . ?
Y1 B4 2.671(6) . ?
Y1 B5 2.703(6) . ?
Y1 C2 2.721(5) . ?
Y1 C1 2.776(5) . ?
O1 C12 1.458(7) . ?
O1 C11 1.463(7) . ?
O2 C13 1.248(5) . ?
O3 C31 1.286(6) . ?
N1 C20 1.439(8) . ?
N1 C22 1.452(9) . ?
N1 C21 1.471(9) . ?
N2 C13 1.357(6) . ?
N2 C31 1.454(7) . ?
N2 C23 1.467(6) . ?
N3 C31 1.264(6) . ?
N3 C32 1.414(8) . ?
C1 C11 1.527(8) . ?
C1 C2 1.566(8) . ?
C1 B5 1.625(9) . ?
C1 B10 1.686(9) . ?
C1 B6 1.722(10) . ?
C2 C12 1.524(7) . ?
C2 B3 1.658(8) . ?
C2 B7 1.708(9) . ?
C2 B6 1.747(8) . ?
C13 C14 1.501(7) . ?
C14 C15 1.498(7) . ?
C15 C16 1.378(8) . ?
C15 C20 1.397(8) . ?
C16 C17 1.388(9) . ?
C17 C18 1.354(11) . ?
C18 C19 1.389(11) . ?
C19 C20 1.408(8) . ?
C23 C24 1.381(8) . ?
C23 C28 1.394(8) . ?
C24 C25 1.390(9) . ?
C24 C30 1.487(9) . ?
C25 C26 1.385(11) . ?
C26 C27 1.350(10) . ?
C27 C28 1.407(9) . ?
C28 C29 1.484(9) . ?
C32 C33 1.382(10) . ?
C32 C37 1.390(10) . ?
C33 C34 1.401(11) . ?
C33 C39 1.505(12) . ?
C34 C35 1.345(13) . ?
C35 C36 1.362(14) . ?
C36 C37 1.380(10) . ?
C37 C38 1.493(11) . ?
O4 C43 1.447(6) . ?
O4 C40 1.448(6) . ?
C40 C41 1.527(9) . ?
C40 C41' 1.533(10) . ?
C41 C42 1.606(10) . ?
C42 C43 1.509(9) . ?
C41' C42' 1.578(10) . ?
C42' C43 1.534(10) . ?
O5 C47 1.435(6) . ?
O5 C44 1.464(7) . ?
C44 C45 1.396(10) . ?
C45 C46 1.438(10) . ?
C46 C47 1.483(9) . ?
B3 B4 1.745(9) . ?
B3 B8 1.760(9) . ?
B3 B7 1.787(9) . ?
B4 B5 1.760(9) . ?
B4 B8 1.762(10) . ?
B4 B9 1.774(9) . ?
B5 B10 1.785(10) . ?
B5 B9 1.786(10) . ?
B6 B11 1.733(11) . ?
B6 B10 1.744(12) . ?
B6 B7 1.784(10) . ?
B7 B8 1.786(10) . ?
B7 B11 1.795(11) . ?
B8 B9 1.778(11) . ?
B8 B11 1.790(10) . ?
B9 B10 1.785(11) . ?
B9 B11 1.808(11) . ?
B10 B11 1.782(11) . ?

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
O3 Y1 O2 71.78(12) . . ?
O3 Y1 O4 80.99(13) . . ?
O2 Y1 O4 139.86(13) . . ?
O3 Y1 O5 93.56(13) . . ?
O2 Y1 O5 79.88(14) . . ?
O4 Y1 O5 72.84(14) . . ?
O3 Y1 O1 148.23(13) . . ?
O2 Y1 O1 76.99(12) . . ?
O4 Y1 O1 121.76(13) . . ?
O5 Y1 O1 75.11(12) . . ?
O3 Y1 B3 95.45(16) . . ?
O2 Y1 B3 83.40(17) . . ?
O4 Y1 B3 129.01(17) . . ?
O5 Y1 B3 157.47(18) . . ?
O1 Y1 B3 86.52(16) . . ?
O3 Y1 B4 92.40(17) . . ?
O2 Y1 B4 118.77(17) . . ?
O4 Y1 B4 90.69(18) . . ?
O5 Y1 B4 161.35(18) . . ?
O1 Y1 B4 107.85(17) . . ?
B3 Y1 B4 38.4(2) . . ?
O3 Y1 B5 124.88(17) . . ?
O2 Y1 B5 141.86(19) . . ?
O4 Y1 B5 78.13(19) . . ?
O5 Y1 B5 126.68(17) . . ?
O1 Y1 B5 84.03(17) . . ?
B3 Y1 B5 62.5(2) . . ?
B4 Y1 B5 38.2(2) . . ?
O3 Y1 C2 128.84(15) . . ?
O2 Y1 C2 84.17(14) . . ?
O4 Y1 C2 135.85(15) . . ?
O5 Y1 C2 126.39(14) . . ?
O1 Y1 C2 51.43(14) . . ?
B3 Y1 C2 36.02(17) . . ?
B4 Y1 C2 60.57(19) . . ?
B5 Y1 C2 58.39(19) . . ?
O3 Y1 C1 151.17(15) . . ?
O2 Y1 C1 113.64(15) . . ?
O4 Y1 C1 104.52(16) . . ?
O5 Y1 C1 115.19(14) . . ?
O1 Y1 C1 51.01(14) . . ?
B3 Y1 C1 58.77(17) . . ?
B4 Y1 C1 59.66(19) . . ?
B5 Y1 C1 34.5(2) . . ?
C2 Y1 C1 33.09(16) . . ?
C12 O1 C11 104.3(4) . . ?
C12 O1 Y1 93.3(3) . . ?
C11 O1 Y1 94.8(3) . . ?
C13 O2 Y1 137.6(3) . . ?
C31 O3 Y1 141.0(3) . . ?
C20 N1 C22 113.7(6) . . ?
C20 N1 C21 114.5(6) . . ?
C22 N1 C21 111.4(6) . . ?
C13 N2 C31 124.7(4) . . ?
C13 N2 C23 117.2(4) . . ?
C31 N2 C23 118.1(4) . . ?
C31 N3 C32 118.6(5) . . ?
C11 C1 C2 104.2(5) . . ?
C11 C1 B5 127.0(5) . . ?
C2 C1 B5 112.0(4) . . ?
C11 C1 B10 131.2(5) . . ?
C2 C1 B10 113.3(5) . . ?
B5 C1 B10 65.2(4) . . ?
C11 C1 B6 114.0(5) . . ?
C2 C1 B6 64.0(4) . . ?
B5 C1 B6 116.3(5) . . ?
B10 C1 B6 61.6(4) . . ?
C11 C1 Y1 86.8(3) . . ?
C2 C1 Y1 71.5(3) . . ?
B5 C1 Y1 70.3(3) . . ?
B10 C1 Y1 133.5(4) . . ?
B6 C1 Y1 134.1(4) . . ?
C12 C2 C1 103.9(4) . . ?
C12 C2 B3 130.3(4) . . ?
C1 C2 B3 111.0(4) . . ?
C12 C2 B7 131.0(5) . . ?
C1 C2 B7 112.4(5) . . ?
B3 C2 B7 64.1(4) . . ?
C12 C2 B6 112.3(4) . . ?
C1 C2 B6 62.3(4) . . ?
B3 C2 B6 114.9(5) . . ?
B7 C2 B6 62.2(4) . . ?
C12 C2 Y1 87.4(3) . . ?
C1 C2 Y1 75.4(3) . . ?
B3 C2 Y1 69.2(3) . . ?
B7 C2 Y1 132.3(3) . . ?
B6 C2 Y1 136.2(4) . . ?
O1 C11 C1 101.8(4) . . ?
O1 C12 C2 101.7(4) . . ?
O2 C13 N2 122.7(5) . . ?
O2 C13 C14 118.7(4) . . ?
N2 C13 C14 118.6(4) . . ?
C15 C14 C13 112.5(4) . . ?
C16 C15 C20 119.8(5) . . ?
C16 C15 C14 119.2(5) . . ?
C20 C15 C14 121.0(5) . . ?
C15 C16 C17 121.2(7) . . ?
C18 C17 C16 119.2(7) . . ?
C17 C18 C19 121.4(6) . . ?
C18 C19 C20 119.7(7) . . ?
C15 C20 C19 118.4(6) . . ?
C15 C20 N1 119.2(5) . . ?
C19 C20 N1 122.4(6) . . ?
C24 C23 C28 123.6(5) . . ?
C24 C23 N2 118.4(5) . . ?
C28 C23 N2 117.9(5) . . ?
C23 C24 C25 117.4(6) . . ?
C23 C24 C30 123.2(6) . . ?
C25 C24 C30 119.4(6) . . ?
C26 C25 C24 120.4(7) . . ?
C27 C26 C25 121.0(6) . . ?
C26 C27 C28 121.2(7) . . ?
C23 C28 C27 116.3(6) . . ?
C23 C28 C29 122.4(5) . . ?
C27 C28 C29 121.2(6) . . ?
N3 C31 O3 128.7(5) . . ?
N3 C31 N2 114.6(4) . . ?
O3 C31 N2 116.7(4) . . ?
C33 C32 C37 120.0(7) . . ?
C33 C32 N3 119.0(7) . . ?
C37 C32 N3 120.9(6) . . ?
C32 C33 C34 118.2(9) . . ?
C32 C33 C39 120.7(7) . . ?
C34 C33 C39 121.0(9) . . ?
C35 C34 C33 121.9(10) . . ?
C34 C35 C36 119.3(9) . . ?
C35 C36 C37 121.4(10) . . ?
C36 C37 C32 119.1(8) . . ?
C36 C37 C38 120.8(9) . . ?
C32 C37 C38 120.1(6) . . ?
C43 O4 C40 108.9(5) . . ?
C43 O4 Y1 126.9(4) . . ?
C40 O4 Y1 122.2(4) . . ?
O4 C40 C41 100.1(9) . . ?
O4 C40 C41' 98.6(11) . . ?
C41 C40 C41' 42.0(11) . . ?
C40 C41 C42 98.1(12) . . ?
C43 C42 C41 94.3(11) . . ?
C40 C41' C42' 97.8(14) . . ?
C43 C42' C41' 89.4(13) . . ?
O4 C43 C42 106.9(9) . . ?
O4 C43 C42' 103.0(11) . . ?
C42 C43 C42' 32.7(10) . . ?
C47 O5 C44 107.9(4) . . ?
C47 O5 Y1 131.7(3) . . ?
C44 O5 Y1 118.3(3) . . ?
C45 C44 O5 107.1(6) . . ?
C44 C45 C46 108.9(7) . . ?
C45 C46 C47 106.1(6) . . ?
O5 C47 C46 106.4(5) . . ?
C2 B3 B4 106.0(4) . . ?
C2 B3 B8 104.9(4) . . ?
B4 B3 B8 60.4(4) . . ?
C2 B3 B7 59.3(3) . . ?
B4 B3 B7 110.0(5) . . ?
B8 B3 B7 60.5(4) . . ?
C2 B3 Y1 74.8(3) . . ?
B4 B3 Y1 71.9(3) . . ?
B8 B3 Y1 130.3(4) . . ?
B7 B3 Y1 133.0(4) . . ?
B3 B4 B5 104.4(5) . . ?
B3 B4 B8 60.2(4) . . ?
B5 B4 B8 107.2(5) . . ?
B3 B4 B9 107.9(5) . . ?
B5 B4 B9 60.7(4) . . ?
B8 B4 B9 60.4(4) . . ?
B3 B4 Y1 69.7(3) . . ?
B5 B4 Y1 71.9(3) . . ?
B8 B4 Y1 128.2(4) . . ?
B9 B4 Y1 130.5(4) . . ?
C1 B5 B4 106.3(5) . . ?
C1 B5 B10 59.0(4) . . ?
B4 B5 B10 108.9(5) . . ?
C1 B5 B9 105.0(5) . . ?
B4 B5 B9 60.0(4) . . ?
B10 B5 B9 60.0(4) . . ?
C1 B5 Y1 75.2(3) . . ?
B4 B5 Y1 69.9(3) . . ?
B10 B5 Y1 132.3(5) . . ?
B9 B5 Y1 127.9(4) . . ?
C1 B6 B11 104.2(5) . . ?
C1 B6 B10 58.2(4) . . ?
B11 B6 B10 61.6(5) . . ?
C1 B6 C2 53.7(3) . . ?
B11 B6 C2 104.0(5) . . ?
B10 B6 C2 102.2(5) . . ?
C1 B6 B7 101.8(5) . . ?
B11 B6 B7 61.4(4) . . ?
B10 B6 B7 109.6(6) . . ?
C2 B6 B7 57.8(4) . . ?
C2 B7 B6 60.0(4) . . ?
C2 B7 B8 101.8(5) . . ?
B6 B7 B8 106.0(6) . . ?
C2 B7 B3 56.6(3) . . ?
B6 B7 B3 107.0(5) . . ?
B8 B7 B3 59.0(4) . . ?
C2 B7 B11 103.1(5) . . ?
B6 B7 B11 57.9(4) . . ?
B8 B7 B11 60.0(4) . . ?
B3 B7 B11 106.6(5) . . ?
B3 B8 B4 59.4(4) . . ?
B3 B8 B9 107.0(5) . . ?
B4 B8 B9 60.1(4) . . ?
B3 B8 B7 60.5(4) . . ?
B4 B8 B7 109.3(5) . . ?
B9 B8 B7 109.1(5) . . ?
B3 B8 B11 108.0(5) . . ?
B4 B8 B11 109.4(5) . . ?
B9 B8 B11 60.9(4) . . ?
B7 B8 B11 60.3(4) . . ?
B4 B9 B8 59.5(4) . . ?
B4 B9 B10 108.4(5) . . ?
B8 B9 B10 107.0(6) . . ?
B4 B9 B5 59.3(4) . . ?
B8 B9 B5 105.5(5) . . ?
B10 B9 B5 60.0(4) . . ?
B4 B9 B11 108.1(5) . . ?
B8 B9 B11 59.9(4) . . ?
B10 B9 B11 59.5(5) . . ?
B5 B9 B11 106.5(5) . . ?
C1 B10 B6 60.2(4) . . ?
C1 B10 B11 103.6(5) . . ?
B6 B10 B11 58.9(5) . . ?
C1 B10 B9 102.5(5) . . ?
B6 B10 B9 108.2(5) . . ?
B11 B10 B9 60.9(4) . . ?
C1 B10 B5 55.7(4) . . ?
B6 B10 B5 107.3(5) . . ?
B11 B10 B5 107.7(5) . . ?
B9 B10 B5 60.0(4) . . ?
B6 B11 B10 59.5(5) . . ?
B6 B11 B8 108.0(5) . . ?
B10 B11 B8 106.6(5) . . ?
B6 B11 B7 60.7(4) . . ?
B10 B11 B7 107.5(5) . . ?
B8 B11 B7 59.8(4) . . ?
B6 B11 B9 107.7(5) . . ?
B10 B11 B9 59.6(4) . . ?
B8 B11 B9 59.2(4) . . ?
B7 B11 B9 107.4(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_8a
_database_code_depnum_ccdc_archive 'CCDC 1041804'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H69 B9 N3 O3 Y'
_chemical_formula_weight         862.21

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.1244(8)
_cell_length_b                   11.5896(8)
_cell_length_c                   20.4231(15)
_cell_angle_alpha                94.053(2)
_cell_angle_beta                 92.495(2)
_cell_angle_gamma                94.1760(10)
_cell_volume                     2616.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    101
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5585
_exptl_absorpt_correction_T_max  0.7181
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51796
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.00
_diffrn_reflns_theta_max         25.25
_reflns_number_total             9240
_reflns_number_gt                7001
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0672P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9240
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.54100(2) 0.65699(2) 0.680107(13) 0.03523(11) Uani 1 1 d . . .
O1 O 0.5149(2) 0.75345(18) 0.57349(10) 0.0494(5) Uani 1 1 d . . .
O2 O 0.7236(2) 0.6335(2) 0.62468(12) 0.0666(7) Uani 1 1 d . . .
O3 O 0.6497(2) 0.4960(2) 0.71317(13) 0.0699(7) Uani 1 1 d . . .
N1 N 0.6147(2) 0.76346(19) 0.77538(11) 0.0360(5) Uani 1 1 d . . .
N2 N 0.7827(2) 0.97717(19) 0.73844(11) 0.0372(5) Uani 1 1 d . . .
N3 N 0.3293(3) 1.0862(3) 0.76944(16) 0.0682(8) Uani 1 1 d . . .
C1 C 0.3322(3) 0.7028(2) 0.61863(15) 0.0438(7) Uani 1 1 d . . .
C2 C 0.3789(3) 0.5931(2) 0.58062(14) 0.0426(7) Uani 1 1 d . . .
C11 C 0.4042(3) 0.8049(3) 0.59284(16) 0.0526(8) Uani 1 1 d . . .
H11A H 0.3620 0.8339 0.5555 0.063 Uiso 1 1 calc R . .
H11B H 0.4211 0.8676 0.6268 0.063 Uiso 1 1 calc R . .
C12 C 0.4729(3) 0.6441(3) 0.53604(15) 0.0531(8) Uani 1 1 d . . .
H12A H 0.5381 0.5939 0.5300 0.064 Uiso 1 1 calc R . .
H12B H 0.4368 0.6578 0.4935 0.064 Uiso 1 1 calc R . .
C13 C 0.7936(4) 0.7339(4) 0.6040(2) 0.0954(16) Uani 1 1 d . . .
H13A H 0.8633 0.7092 0.5825 0.143 Uiso 1 1 calc R . .
H13B H 0.8189 0.7854 0.6418 0.143 Uiso 1 1 calc R . .
H13C H 0.7450 0.7735 0.5742 0.143 Uiso 1 1 calc R . .
C14 C 0.7976(4) 0.5411(5) 0.6390(2) 0.0911(15) Uani 1 1 d . . .
H14A H 0.8605 0.5688 0.6719 0.109 Uiso 1 1 calc R . .
H14B H 0.8355 0.5135 0.5996 0.109 Uiso 1 1 calc R . .
C15 C 0.7220(4) 0.4473(4) 0.6633(3) 0.0978(17) Uani 1 1 d . . .
H15A H 0.6705 0.4085 0.6276 0.117 Uiso 1 1 calc R . .
H15B H 0.7718 0.3910 0.6814 0.117 Uiso 1 1 calc R . .
C16 C 0.6018(5) 0.4099(4) 0.7554(3) 0.130(2) Uani 1 1 d . . .
H16A H 0.6598 0.3537 0.7616 0.195 Uiso 1 1 calc R . .
H16B H 0.5285 0.3717 0.7353 0.195 Uiso 1 1 calc R . .
H16C H 0.5855 0.4472 0.7972 0.195 Uiso 1 1 calc R . .
C17 C 0.6159(2) 0.8393(2) 0.73187(13) 0.0338(6) Uani 1 1 d . . .
C18 C 0.6596(3) 0.7875(2) 0.84293(14) 0.0432(7) Uani 1 1 d . . .
C19 C 0.5786(3) 0.8230(3) 0.88957(15) 0.0544(9) Uani 1 1 d . . .
C20 C 0.6241(4) 0.8443(4) 0.95434(18) 0.0782(12) Uani 1 1 d . . .
H20A H 0.5728 0.8681 0.9866 0.094 Uiso 1 1 calc R . .
C21 C 0.7433(5) 0.8309(4) 0.97188(19) 0.0890(14) Uani 1 1 d . . .
H21A H 0.7716 0.8474 1.0153 0.107 Uiso 1 1 calc R . .
C22 C 0.8199(4) 0.7933(4) 0.92558(18) 0.0723(11) Uani 1 1 d . . .
H22A H 0.8997 0.7835 0.9380 0.087 Uiso 1 1 calc R . .
C23 C 0.7800(3) 0.7696(3) 0.86023(15) 0.0521(8) Uani 1 1 d . . .
C24 C 0.8652(3) 0.7209(3) 0.81182(17) 0.0600(9) Uani 1 1 d . . .
H24A H 0.8238 0.7164 0.7683 0.072 Uiso 1 1 calc R . .
C25 C 0.9819(4) 0.7972(4) 0.8081(2) 0.0837(12) Uani 1 1 d . . .
H25A H 0.9631 0.8741 0.7986 0.126 Uiso 1 1 calc R . .
H25B H 1.0289 0.7653 0.7739 0.126 Uiso 1 1 calc R . .
H25C H 1.0271 0.8005 0.8494 0.126 Uiso 1 1 calc R . .
C26 C 0.8916(5) 0.5976(4) 0.8260(2) 0.0924(14) Uani 1 1 d . . .
H26A H 0.8170 0.5509 0.8274 0.139 Uiso 1 1 calc R . .
H26B H 0.9355 0.5988 0.8676 0.139 Uiso 1 1 calc R . .
H26C H 0.9388 0.5654 0.7920 0.139 Uiso 1 1 calc R . .
C27 C 0.4466(3) 0.8338(3) 0.87201(17) 0.0625(10) Uani 1 1 d . . .
H27A H 0.4403 0.8491 0.8254 0.075 Uiso 1 1 calc R . .
C28 C 0.3920(5) 0.9345(4) 0.9108(2) 0.0946(15) Uani 1 1 d . . .
H28A H 0.4386 1.0059 0.9052 0.142 Uiso 1 1 calc R . .
H28B H 0.3929 0.9205 0.9566 0.142 Uiso 1 1 calc R . .
H28C H 0.3103 0.9400 0.8948 0.142 Uiso 1 1 calc R . .
C29 C 0.3732(4) 0.7202(4) 0.8794(2) 0.0979(15) Uani 1 1 d . . .
H29A H 0.4084 0.6583 0.8551 0.147 Uiso 1 1 calc R . .
H29B H 0.2919 0.7255 0.8627 0.147 Uiso 1 1 calc R . .
H29C H 0.3728 0.7050 0.9250 0.147 Uiso 1 1 calc R . .
C30 C 0.6691(3) 0.9609(2) 0.74459(13) 0.0346(6) Uani 1 1 d . . .
C31 C 0.8446(2) 1.0907(2) 0.74339(15) 0.0402(7) Uani 1 1 d . . .
C32 C 0.8916(3) 1.1298(3) 0.68505(16) 0.0455(8) Uani 1 1 d . . .
C33 C 0.9586(3) 1.2361(3) 0.6888(2) 0.0579(9) Uani 1 1 d . . .
H33A H 0.9889 1.2640 0.6508 0.069 Uiso 1 1 calc R . .
C34 C 0.9810(3) 1.3002(3) 0.7469(2) 0.0670(11) Uani 1 1 d . . .
H34A H 1.0262 1.3711 0.7482 0.080 Uiso 1 1 calc R . .
C35 C 0.9376(3) 1.2612(3) 0.8035(2) 0.0631(10) Uani 1 1 d . . .
H35A H 0.9537 1.3063 0.8429 0.076 Uiso 1 1 calc R . .
C36 C 0.8691(3) 1.1545(3) 0.80365(16) 0.0490(8) Uani 1 1 d . . .
C37 C 0.8312(3) 1.1124(3) 0.86889(17) 0.0640(10) Uani 1 1 d . . .
H37A H 0.7858 1.0369 0.8600 0.077 Uiso 1 1 calc R . .
C38 C 0.7495(4) 1.1939(4) 0.9051(2) 0.0924(14) Uani 1 1 d . . .
H38A H 0.6795 1.2035 0.8774 0.139 Uiso 1 1 calc R . .
H38B H 0.7929 1.2680 0.9158 0.139 Uiso 1 1 calc R . .
H38C H 0.7250 1.1613 0.9448 0.139 Uiso 1 1 calc R . .
C39 C 0.9428(4) 1.0952(4) 0.9138(2) 0.0948(15) Uani 1 1 d . . .
H39A H 0.9933 1.0432 0.8913 0.142 Uiso 1 1 calc R . .
H39B H 0.9171 1.0629 0.9534 0.142 Uiso 1 1 calc R . .
H39C H 0.9874 1.1686 0.9246 0.142 Uiso 1 1 calc R . .
C40 C 0.8738(3) 1.0553(3) 0.61988(16) 0.0535(8) Uani 1 1 d . . .
H40A H 0.8046 0.9993 0.6237 0.064 Uiso 1 1 calc R . .
C41 C 0.9831(4) 0.9868(4) 0.6081(2) 0.0885(13) Uani 1 1 d . . .
H41A H 1.0001 0.9443 0.6457 0.133 Uiso 1 1 calc R . .
H41B H 1.0515 1.0392 0.6012 0.133 Uiso 1 1 calc R . .
H41C H 0.9669 0.9336 0.5700 0.133 Uiso 1 1 calc R . .
C42 C 0.8461(4) 1.1252(4) 0.5608(2) 0.0945(15) Uani 1 1 d . . .
H42A H 0.7762 1.1672 0.5687 0.142 Uiso 1 1 calc R . .
H42B H 0.8307 1.0733 0.5221 0.142 Uiso 1 1 calc R . .
H42C H 0.9138 1.1788 0.5547 0.142 Uiso 1 1 calc R . .
C43 C 0.5817(3) 1.0527(2) 0.75850(14) 0.0403(7) Uani 1 1 d . . .
H43A H 0.6275 1.1242 0.7747 0.048 Uiso 1 1 calc R . .
H43B H 0.5310 1.0285 0.7933 0.048 Uiso 1 1 calc R . .
C44 C 0.5009(3) 1.0777(2) 0.70028(15) 0.0427(7) Uani 1 1 d . . .
C45 C 0.5486(3) 1.0879(3) 0.63958(17) 0.0547(9) Uani 1 1 d . . .
H45A H 0.6301 1.0782 0.6348 0.066 Uiso 1 1 calc R . .
C46 C 0.4774(4) 1.1123(3) 0.5854(2) 0.0714(11) Uani 1 1 d . . .
H46A H 0.5111 1.1182 0.5448 0.086 Uiso 1 1 calc R . .
C47 C 0.3598(4) 1.1274(4) 0.5919(2) 0.0816(13) Uani 1 1 d . . .
H47A H 0.3120 1.1442 0.5557 0.098 Uiso 1 1 calc R . .
C48 C 0.3096(4) 1.1179(4) 0.6523(2) 0.0792(12) Uani 1 1 d . . .
H48A H 0.2279 1.1277 0.6564 0.095 Uiso 1 1 calc R . .
C49 C 0.3797(3) 1.0938(3) 0.70706(18) 0.0533(8) Uani 1 1 d . . .
C50 C 0.3492(5) 1.1938(4) 0.8105(2) 0.1045(16) Uani 1 1 d . . .
H50A H 0.4319 1.2233 0.8090 0.157 Uiso 1 1 calc R . .
H50B H 0.3316 1.1798 0.8550 0.157 Uiso 1 1 calc R . .
H50C H 0.2973 1.2495 0.7947 0.157 Uiso 1 1 calc R . .
C51 C 0.2031(4) 1.0379(5) 0.7687(3) 0.1135(18) Uani 1 1 d . . .
H51A H 0.1938 0.9666 0.7415 0.170 Uiso 1 1 calc R . .
H51B H 0.1512 1.0923 0.7515 0.170 Uiso 1 1 calc R . .
H51C H 0.1821 1.0235 0.8126 0.170 Uiso 1 1 calc R . .
B3 B 0.3885(3) 0.4853(3) 0.62797(19) 0.0454(9) Uani 1 1 d . . .
H3 H 0.4529 0.4179 0.6228 0.055 Uiso 1 1 calc R . .
B4 B 0.3368(4) 0.5349(3) 0.7045(2) 0.0518(9) Uani 1 1 d . . .
H4 H 0.3608 0.5006 0.7518 0.062 Uiso 1 1 calc R . .
B5 B 0.3086(3) 0.6806(3) 0.69486(19) 0.0485(9) Uani 1 1 d . . .
H5 H 0.3181 0.7482 0.7357 0.058 Uiso 1 1 calc R . .
B6 B 0.2357(4) 0.6285(4) 0.5599(2) 0.0623(11) Uani 1 1 d . . .
H6 H 0.2049 0.6600 0.5130 0.075 Uiso 1 1 calc R . .
B7 B 0.2703(3) 0.4823(3) 0.5664(2) 0.0576(11) Uani 1 1 d . . .
H7 H 0.2615 0.4179 0.5239 0.069 Uiso 1 1 calc R . .
B8 B 0.2387(4) 0.4474(4) 0.6469(2) 0.0638(12) Uani 1 1 d . . .
H8 H 0.2067 0.3586 0.6568 0.077 Uiso 1 1 calc R . .
B9 B 0.1872(4) 0.5717(4) 0.6898(3) 0.0703(13) Uani 1 1 d . . .
H9 H 0.1209 0.5649 0.7280 0.084 Uiso 1 1 calc R . .
B10 B 0.1859(4) 0.6845(4) 0.6367(2) 0.0652(12) Uani 1 1 d . . .
H10 H 0.1214 0.7520 0.6403 0.078 Uiso 1 1 calc R . .
B11 B 0.1434(4) 0.5384(4) 0.6044(3) 0.0722(14) Uani 1 1 d . . .
H11 H 0.0503 0.5098 0.5869 0.087 Uiso 1 1 calc R . .


_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
Y1 N1 2.314(2) . ?
Y1 C17 2.372(3) . ?
Y1 O2 2.391(2) . ?
Y1 O3 2.416(2) . ?
Y1 O1 2.532(2) . ?
Y1 B5 2.648(4) . ?
Y1 B3 2.650(3) . ?
Y1 B4 2.672(4) . ?
Y1 C2 2.684(3) . ?
Y1 C1 2.698(3) . ?
Y1 C12 2.997(3) . ?
Y1 C11 3.002(3) . ?
O1 C11 1.465(4) . ?
O1 C12 1.468(4) . ?
O2 C14 1.436(5) . ?
O2 C13 1.451(5) . ?
O3 C15 1.435(5) . ?
O3 C16 1.452(5) . ?
N1 C17 1.293(3) . ?
N1 C18 1.448(4) . ?
N2 C30 1.277(3) . ?
N2 C31 1.435(3) . ?
N3 C49 1.420(4) . ?
N3 C50 1.450(5) . ?
N3 C51 1.471(5) . ?
C1 C11 1.518(4) . ?
C1 C2 1.576(4) . ?
C1 B5 1.625(5) . ?
C1 B10 1.686(5) . ?
C1 B6 1.714(5) . ?
C2 C12 1.530(4) . ?
C2 B3 1.639(5) . ?
C2 B7 1.698(4) . ?
C2 B6 1.716(5) . ?
C14 C15 1.453(7) . ?
C17 C30 1.490(4) . ?
C18 C19 1.401(4) . ?
C18 C23 1.403(5) . ?
C19 C20 1.394(5) . ?
C19 C27 1.513(5) . ?
C20 C21 1.381(6) . ?
C21 C22 1.370(6) . ?
C22 C23 1.390(5) . ?
C23 C24 1.509(5) . ?
C24 C25 1.524(5) . ?
C24 C26 1.524(5) . ?
C27 C29 1.519(5) . ?
C27 C28 1.541(5) . ?
C30 C43 1.513(4) . ?
C31 C36 1.396(4) . ?
C31 C32 1.412(4) . ?
C32 C33 1.388(4) . ?
C32 C40 1.532(5) . ?
C33 C34 1.358(5) . ?
C34 C35 1.365(5) . ?
C35 C36 1.404(4) . ?
C36 C37 1.517(5) . ?
C37 C38 1.533(6) . ?
C37 C39 1.545(5) . ?
C40 C41 1.518(5) . ?
C40 C42 1.532(5) . ?
C43 C44 1.516(4) . ?
C44 C45 1.379(4) . ?
C44 C49 1.386(4) . ?
C45 C46 1.390(5) . ?
C46 C47 1.344(6) . ?
C47 C48 1.385(6) . ?
C48 C49 1.392(5) . ?
B3 B8 1.759(5) . ?
B3 B4 1.761(5) . ?
B3 B7 1.776(5) . ?
B4 B5 1.762(5) . ?
B4 B9 1.767(6) . ?
B4 B8 1.778(6) . ?
B5 B9 1.774(5) . ?
B5 B10 1.775(6) . ?
B6 B11 1.741(7) . ?
B6 B7 1.777(6) . ?
B6 B10 1.782(6) . ?
B7 B8 1.764(6) . ?
B7 B11 1.782(6) . ?
B8 B9 1.777(6) . ?
B8 B11 1.789(7) . ?
B9 B10 1.757(7) . ?
B9 B11 1.797(7) . ?
B10 B11 1.796(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Y1 C17 32.00(8) . . ?
N1 Y1 O2 100.78(8) . . ?
C17 Y1 O2 92.42(9) . . ?
N1 Y1 O3 89.22(8) . . ?
C17 Y1 O3 114.05(9) . . ?
O2 Y1 O3 65.85(10) . . ?
N1 Y1 O1 120.77(7) . . ?
C17 Y1 O1 88.77(8) . . ?
O2 Y1 O1 74.44(8) . . ?
O3 Y1 O1 134.18(8) . . ?
N1 Y1 B5 97.84(10) . . ?
C17 Y1 B5 97.64(10) . . ?
O2 Y1 B5 158.37(11) . . ?
O3 Y1 B5 125.58(11) . . ?
O1 Y1 B5 86.63(10) . . ?
N1 Y1 B3 146.24(10) . . ?
C17 Y1 B3 160.82(10) . . ?
O2 Y1 B3 104.69(10) . . ?
O3 Y1 B3 81.48(10) . . ?
O1 Y1 B3 87.55(10) . . ?
B5 Y1 B3 63.36(11) . . ?
N1 Y1 B4 109.12(10) . . ?
C17 Y1 B4 126.86(10) . . ?
O2 Y1 B4 139.90(10) . . ?
O3 Y1 B4 88.06(11) . . ?
O1 Y1 B4 110.01(11) . . ?
B5 Y1 B4 38.68(11) . . ?
B3 Y1 B4 38.65(11) . . ?
N1 Y1 C2 155.14(9) . . ?
C17 Y1 C2 133.45(9) . . ?
O2 Y1 C2 99.83(8) . . ?
O3 Y1 C2 111.94(9) . . ?
O1 Y1 C2 52.88(8) . . ?
B5 Y1 C2 59.61(11) . . ?
B3 Y1 C2 35.79(11) . . ?
B4 Y1 C2 60.91(11) . . ?
N1 Y1 C1 121.23(8) . . ?
C17 Y1 C1 103.69(9) . . ?
O2 Y1 C1 123.41(9) . . ?
O3 Y1 C1 141.05(8) . . ?
O1 Y1 C1 52.60(8) . . ?
B5 Y1 C1 35.39(11) . . ?
B3 Y1 C1 59.65(10) . . ?
B4 Y1 C1 60.66(11) . . ?
C2 Y1 C1 34.05(9) . . ?
N1 Y1 C12 150.01(8) . . ?
C17 Y1 C12 118.01(9) . . ?
O2 Y1 C12 73.85(9) . . ?
O3 Y1 C12 113.78(9) . . ?
O1 Y1 C12 29.27(7) . . ?
B5 Y1 C12 84.51(11) . . ?
B3 Y1 C12 60.51(10) . . ?
B4 Y1 C12 91.42(11) . . ?
C2 Y1 C12 30.63(9) . . ?
C1 Y1 C12 50.53(9) . . ?
N1 Y1 C11 110.68(8) . . ?
C17 Y1 C11 82.96(9) . . ?
O2 Y1 C11 103.21(9) . . ?
O3 Y1 C11 159.23(9) . . ?
O1 Y1 C11 29.15(8) . . ?
B5 Y1 C11 59.46(11) . . ?
B3 Y1 C11 84.69(10) . . ?
B4 Y1 C11 90.78(11) . . ?
C2 Y1 C11 50.56(9) . . ?
C1 Y1 C11 30.31(9) . . ?
C12 Y1 C11 45.50(9) . . ?
C11 O1 C12 104.6(2) . . ?
C11 O1 Y1 93.50(16) . . ?
C12 O1 Y1 93.21(16) . . ?
C14 O2 C13 112.2(3) . . ?
C14 O2 Y1 120.5(3) . . ?
C13 O2 Y1 120.2(2) . . ?
C15 O3 C16 112.5(4) . . ?
C15 O3 Y1 114.1(2) . . ?
C16 O3 Y1 123.7(3) . . ?
C17 N1 C18 124.4(2) . . ?
C17 N1 Y1 76.46(15) . . ?
C18 N1 Y1 158.93(18) . . ?
C30 N2 C31 122.5(2) . . ?
C49 N3 C50 112.5(3) . . ?
C49 N3 C51 115.9(4) . . ?
C50 N3 C51 112.0(4) . . ?
C11 C1 C2 104.4(2) . . ?
C11 C1 B5 127.4(3) . . ?
C2 C1 B5 111.7(2) . . ?
C11 C1 B10 131.2(3) . . ?
C2 C1 B10 113.2(2) . . ?
B5 C1 B10 64.8(2) . . ?
C11 C1 B6 113.1(3) . . ?
C2 C1 B6 62.7(2) . . ?
B5 C1 B6 117.1(3) . . ?
B10 C1 B6 63.2(2) . . ?
C11 C1 Y1 85.99(18) . . ?
C2 C1 Y1 72.50(16) . . ?
B5 C1 Y1 70.63(17) . . ?
B10 C1 Y1 133.8(2) . . ?
B6 C1 Y1 134.2(2) . . ?
C12 C2 C1 103.9(2) . . ?
C12 C2 B3 129.0(3) . . ?
C1 C2 B3 111.6(2) . . ?
C12 C2 B7 131.3(3) . . ?
C1 C2 B7 112.8(2) . . ?
B3 C2 B7 64.3(2) . . ?
C12 C2 B6 112.4(3) . . ?
C1 C2 B6 62.6(2) . . ?
B3 C2 B6 116.1(3) . . ?
B7 C2 B6 62.7(2) . . ?
C12 C2 Y1 86.06(17) . . ?
C1 C2 Y1 73.45(15) . . ?
B3 C2 Y1 70.97(16) . . ?
B7 C2 Y1 133.8(2) . . ?
B6 C2 Y1 135.0(2) . . ?
O1 C11 C1 102.2(2) . . ?
O1 C11 Y1 57.35(13) . . ?
C1 C11 Y1 63.70(16) . . ?
O1 C12 C2 101.8(2) . . ?
O1 C12 Y1 57.52(13) . . ?
C2 C12 Y1 63.32(15) . . ?
O2 C14 C15 108.7(3) . . ?
O3 C15 C14 108.2(3) . . ?
N1 C17 C30 123.8(2) . . ?
N1 C17 Y1 71.54(15) . . ?
C30 C17 Y1 163.6(2) . . ?
C19 C18 C23 122.2(3) . . ?
C19 C18 N1 118.1(3) . . ?
C23 C18 N1 119.6(3) . . ?
C20 C19 C18 116.9(4) . . ?
C20 C19 C27 120.7(3) . . ?
C18 C19 C27 122.4(3) . . ?
C21 C20 C19 121.7(4) . . ?
C22 C21 C20 120.3(4) . . ?
C21 C22 C23 120.9(4) . . ?
C22 C23 C18 118.0(3) . . ?
C22 C23 C24 119.0(3) . . ?
C18 C23 C24 122.9(3) . . ?
C23 C24 C25 113.5(3) . . ?
C23 C24 C26 110.9(3) . . ?
C25 C24 C26 111.0(3) . . ?
C19 C27 C29 110.7(3) . . ?
C19 C27 C28 114.0(3) . . ?
C29 C27 C28 110.4(4) . . ?
N2 C30 C17 116.2(2) . . ?
N2 C30 C43 127.1(2) . . ?
C17 C30 C43 116.5(2) . . ?
C36 C31 C32 121.1(3) . . ?
C36 C31 N2 122.1(3) . . ?
C32 C31 N2 116.5(3) . . ?
C33 C32 C31 118.1(3) . . ?
C33 C32 C40 120.7(3) . . ?
C31 C32 C40 121.2(3) . . ?
C34 C33 C32 121.4(3) . . ?
C33 C34 C35 120.5(3) . . ?
C34 C35 C36 121.4(3) . . ?
C31 C36 C35 117.5(3) . . ?
C31 C36 C37 123.7(3) . . ?
C35 C36 C37 118.7(3) . . ?
C36 C37 C38 113.0(3) . . ?
C36 C37 C39 110.7(3) . . ?
C38 C37 C39 109.5(3) . . ?
C41 C40 C32 110.4(3) . . ?
C41 C40 C42 110.4(3) . . ?
C32 C40 C42 113.4(3) . . ?
C30 C43 C44 115.3(2) . . ?
C45 C44 C49 118.8(3) . . ?
C45 C44 C43 119.9(3) . . ?
C49 C44 C43 121.3(3) . . ?
C44 C45 C46 121.4(3) . . ?
C47 C46 C45 119.8(4) . . ?
C46 C47 C48 120.0(4) . . ?
C47 C48 C49 120.9(4) . . ?
C44 C49 C48 119.1(3) . . ?
C44 C49 N3 119.8(3) . . ?
C48 C49 N3 121.1(3) . . ?
C2 B3 B8 104.6(3) . . ?
C2 B3 B4 105.9(2) . . ?
B8 B3 B4 60.7(2) . . ?
C2 B3 B7 59.5(2) . . ?
B8 B3 B7 59.9(2) . . ?
B4 B3 B7 109.8(3) . . ?
C2 B3 Y1 73.23(15) . . ?
B8 B3 Y1 129.5(2) . . ?
B4 B3 Y1 71.34(17) . . ?
B7 B3 Y1 131.4(2) . . ?
B3 B4 B5 104.3(3) . . ?
B3 B4 B9 106.7(3) . . ?
B5 B4 B9 60.4(2) . . ?
B3 B4 B8 59.6(2) . . ?
B5 B4 B8 107.2(3) . . ?
B9 B4 B8 60.2(2) . . ?
B3 B4 Y1 70.01(16) . . ?
B5 B4 Y1 69.92(17) . . ?
B9 B4 Y1 127.7(2) . . ?
B8 B4 Y1 127.2(2) . . ?
C1 B5 B4 106.3(3) . . ?
C1 B5 B9 104.0(3) . . ?
B4 B5 B9 59.9(2) . . ?
C1 B5 B10 59.2(2) . . ?
B4 B5 B10 109.1(3) . . ?
B9 B5 B10 59.3(3) . . ?
C1 B5 Y1 73.98(16) . . ?
B4 B5 Y1 71.40(18) . . ?
B9 B5 Y1 128.8(2) . . ?
B10 B5 Y1 131.7(2) . . ?
C1 B6 C2 54.70(18) . . ?
C1 B6 B11 104.0(3) . . ?
C2 B6 B11 103.9(3) . . ?
C1 B6 B7 102.7(3) . . ?
C2 B6 B7 58.1(2) . . ?
B11 B6 B7 60.9(2) . . ?
C1 B6 B10 57.6(2) . . ?
C2 B6 B10 102.3(3) . . ?
B11 B6 B10 61.3(3) . . ?
B7 B6 B10 109.0(3) . . ?
C2 B7 B8 102.0(3) . . ?
C2 B7 B3 56.27(19) . . ?
B8 B7 B3 59.6(2) . . ?
C2 B7 B6 59.1(2) . . ?
B8 B7 B6 106.9(3) . . ?
B3 B7 B6 106.5(3) . . ?
C2 B7 B11 102.9(3) . . ?
B8 B7 B11 60.6(3) . . ?
B3 B7 B11 107.4(3) . . ?
B6 B7 B11 58.6(3) . . ?
B3 B8 B7 60.6(2) . . ?
B3 B8 B9 106.3(3) . . ?
B7 B8 B9 108.4(3) . . ?
B3 B8 B4 59.7(2) . . ?
B7 B8 B4 109.6(3) . . ?
B9 B8 B4 59.6(2) . . ?
B3 B8 B11 107.8(3) . . ?
B7 B8 B11 60.2(3) . . ?
B9 B8 B11 60.5(3) . . ?
B4 B8 B11 109.1(3) . . ?
B10 B9 B4 109.7(3) . . ?
B10 B9 B5 60.4(2) . . ?
B4 B9 B5 59.7(2) . . ?
B10 B9 B8 108.7(3) . . ?
B4 B9 B8 60.2(2) . . ?
B5 B9 B8 106.7(3) . . ?
B10 B9 B11 60.7(3) . . ?
B4 B9 B11 109.3(3) . . ?
B5 B9 B11 107.9(3) . . ?
B8 B9 B11 60.1(3) . . ?
C1 B10 B9 102.2(3) . . ?
C1 B10 B5 56.0(2) . . ?
B9 B10 B5 60.3(2) . . ?
C1 B10 B6 59.2(2) . . ?
B9 B10 B6 106.9(3) . . ?
B5 B10 B6 106.5(3) . . ?
C1 B10 B11 102.8(3) . . ?
B9 B10 B11 60.8(3) . . ?
B5 B10 B11 107.9(3) . . ?
B6 B10 B11 58.2(2) . . ?
B6 B11 B7 60.6(2) . . ?
B6 B11 B8 107.4(3) . . ?
B7 B11 B8 59.2(2) . . ?
B6 B11 B10 60.5(2) . . ?
B7 B11 B10 108.2(3) . . ?
B8 B11 B10 106.4(3) . . ?
B6 B11 B9 106.9(3) . . ?
B7 B11 B9 106.7(3) . . ?
B8 B11 B9 59.4(3) . . ?
B10 B11 B9 58.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.062
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.006 0.500 1.000 345.3 83.1
2 0.120 0.250 0.542 10.5 -0.4
3 0.880 0.750 0.458 10.5 -0.4
_platon_squeeze_details          
;
;
#===END

