# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1043775'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H10 Br2'
_chemical_formula_weight         338.04

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'
Br Br -0.2901 2.4595 '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                   5.6911(19)
_cell_length_b                   17.259(6)
_cell_length_c                   7.0675(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.647(19)
_cell_angle_gamma                90.00
_cell_volume                     614.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1888
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      27.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    6.559
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3688
_exptl_absorpt_correction_T_max  0.4395
_exptl_absorpt_process_details   SADABS

_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3039
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         24.98
_reflns_number_total             1071
_reflns_number_gt                971
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-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)+(0.0277P)²+2.4295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1071
_refine_ls_number_parameters     73
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.140
_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
Br1 Br 0.33609(12) 0.93818(3) 1.20274(9) 0.0433(2) Uani 1 1 d . . .
C1 C 0.5631(12) 0.8604(3) 0.8006(11) 0.0515(15) Uani 1 1 d . . .
H1 H 0.7414 0.8654 0.8989 0.062 Uiso 1 1 calc R . .
C2 C 0.4828(12) 0.8011(3) 0.6547(10) 0.0454(13) Uani 1 1 d . . .
H2 H 0.6066 0.7659 0.6546 0.054 Uiso 1 1 calc R . .
C3 C 0.2205(13) 0.7935(3) 0.5092(9) 0.0470(14) Uani 1 1 d . . .
H3 H 0.1660 0.7529 0.4115 0.056 Uiso 1 1 calc R . .
C4 C 0.0386(12) 0.8460(3) 0.5080(9) 0.0478(14) Uani 1 1 d . . .
H4 H -0.1390 0.8410 0.4083 0.057 Uiso 1 1 calc R . .
C5 C 0.1164(12) 0.9057(4) 0.6528(10) 0.0509(15) Uani 1 1 d . . .
H5 H -0.0077 0.9412 0.6505 0.061 Uiso 1 1 calc R . .
C6 C 0.3805(13) 0.9127(4) 0.8021(11) 0.0554(17) Uani 1 1 d . . .
C7 C 0.4513(17) 0.9712(4) 0.9718(16) 0.095(3) Uani 1 1 d DU . .


_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
Br1 C7 2.100(12) . ?
C1 C2 1.372(8) . ?
C1 C6 1.381(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.473(9) . ?
C7 C7 1.119(14) 3_677 ?

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
C2 C1 C6 120.3(6) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 119.4(5) . . ?
C1 C6 C7 122.1(6) . . ?
C5 C6 C7 118.1(6) . . ?
C7 C7 C6 143.4(17) 3_677 . ?
C7 C7 Br1 104.2(13) 3_677 . ?
C6 C7 Br1 112.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.1(10) . . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C3 C4 C5 C6 -0.4(10) . . . . ?
C2 C1 C6 C5 -1.1(11) . . . . ?
C2 C1 C6 C7 172.2(8) . . . . ?
C4 C5 C6 C1 1.3(11) . . . . ?
C4 C5 C6 C7 -172.3(8) . . . . ?
C1 C6 C7 C7 79(2) . . . 3_677 ?
C5 C6 C7 C7 -107.1(19) . . . 3_677 ?
C1 C6 C7 Br1 -99.8(8) . . . . ?
C5 C6 C7 Br1 73.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.790
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1043776'
_audit_update_record             
;
2015-01-15 deposited with the CCDC.
2015-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H34 B2 O4'
_chemical_formula_weight         432.15

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'

_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                   15.526(5)
_cell_length_b                   6.539(5)
_cell_length_c                   25.120(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.019(10)
_cell_angle_gamma                90.00
_cell_volume                     2550(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2360
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      21.69

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9835
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_process_details   SADABS

_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11668
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4347
_reflns_number_gt                2695
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0040P)²+7.7000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0091(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4347
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.1206
_refine_ls_wR_factor_ref         0.2586
_refine_ls_wR_factor_gt          0.2428
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
B1 B 0.3184(4) 0.3063(10) 0.3590(2) 0.0552(15) Uani 1 1 d . . .
B2 B 0.1823(3) 0.4520(9) 0.4343(2) 0.0501(14) Uani 1 1 d . . .
C1 C 0.2460(3) 0.5029(8) 0.28287(18) 0.0484(12) Uani 1 1 d . . .
C2 C 0.2410(3) 0.7037(8) 0.26617(18) 0.0555(13) Uani 1 1 d . . .
H2A H 0.2339 0.8074 0.2911 0.067 Uiso 1 1 calc R . .
C3 C 0.2464(4) 0.7524(10) 0.2126(2) 0.0715(17) Uani 1 1 d . . .
H3A H 0.2426 0.8882 0.2018 0.086 Uiso 1 1 calc R . .
C4 C 0.2572(4) 0.6029(10) 0.1759(2) 0.0685(16) Uani 1 1 d . . .
H4A H 0.2601 0.6357 0.1399 0.082 Uiso 1 1 calc R . .
C5 C 0.2637(4) 0.4050(11) 0.1917(2) 0.0775(18) Uani 1 1 d . . .
H5A H 0.2716 0.3027 0.1665 0.093 Uiso 1 1 calc R . .
C6 C 0.2586(4) 0.3549(9) 0.2446(2) 0.0673(16) Uani 1 1 d . . .
H6A H 0.2638 0.2188 0.2548 0.081 Uiso 1 1 calc R . .
C7 C 0.2418(3) 0.4469(7) 0.34107(17) 0.0434(11) Uani 1 1 d . . .
C8 C 0.1813(3) 0.5177(7) 0.37499(18) 0.0468(11) Uani 1 1 d . . .
C9 C 0.1107(3) 0.6581(8) 0.35782(17) 0.0492(12) Uani 1 1 d . . .
C10 C 0.1050(4) 0.8543(9) 0.3768(2) 0.0660(15) Uani 1 1 d . . .
H10A H 0.1453 0.8976 0.4017 0.079 Uiso 1 1 calc R . .
C11 C 0.0423(4) 0.9910(11) 0.3606(3) 0.0814(19) Uani 1 1 d . . .
H11A H 0.0410 1.1241 0.3736 0.098 Uiso 1 1 calc R . .
C12 C -0.0189(4) 0.9225(13) 0.3243(3) 0.091(2) Uani 1 1 d . . .
H12A H -0.0616 1.0114 0.3124 0.109 Uiso 1 1 calc R . .
C13 C -0.0169(4) 0.7239(13) 0.3057(3) 0.086(2) Uani 1 1 d . . .
H13A H -0.0594 0.6784 0.2825 0.103 Uiso 1 1 calc R . .
C14 C 0.0483(3) 0.5916(10) 0.3215(2) 0.0679(16) Uani 1 1 d . . .
H14A H 0.0504 0.4593 0.3081 0.082 Uiso 1 1 calc R . .
C15 C 0.4586(4) 0.2344(10) 0.3757(4) 0.096(2) Uani 1 1 d . . .
C16 C 0.5136(6) 0.3083(16) 0.3304(6) 0.212(8) Uani 1 1 d . . .
H16A H 0.4801 0.3093 0.2982 0.318 Uiso 1 1 calc R . .
H16B H 0.5620 0.2185 0.3261 0.318 Uiso 1 1 calc R . .
H16C H 0.5336 0.4441 0.3379 0.318 Uiso 1 1 calc R . .
C17 C 0.5073(7) 0.2295(16) 0.4302(6) 0.221(8) Uani 1 1 d . . .
H17A H 0.5362 0.3575 0.4357 0.332 Uiso 1 1 calc R . .
H17B H 0.5487 0.1206 0.4300 0.332 Uiso 1 1 calc R . .
H17C H 0.4666 0.2074 0.4585 0.332 Uiso 1 1 calc R . .
C18 C 0.4102(4) 0.0336(10) 0.3652(3) 0.0750(17) Uani 1 1 d . . .
C19 C 0.4522(6) -0.1016(15) 0.3238(4) 0.139(4) Uani 1 1 d . . .
H19A H 0.4188 -0.2241 0.3194 0.208 Uiso 1 1 calc R . .
H19B H 0.5094 -0.1366 0.3351 0.208 Uiso 1 1 calc R . .
H19C H 0.4550 -0.0298 0.2905 0.208 Uiso 1 1 calc R . .
C20 C 0.3874(6) -0.0898(12) 0.4151(3) 0.121(3) Uani 1 1 d . . .
H20A H 0.3607 -0.0016 0.4408 0.181 Uiso 1 1 calc R . .
H20B H 0.4390 -0.1474 0.4300 0.181 Uiso 1 1 calc R . .
H20C H 0.3484 -0.1978 0.4057 0.181 Uiso 1 1 calc R . .
C21 C 0.2184(7) 0.2945(14) 0.5107(3) 0.127(3) Uani 1 1 d . . .
C22 C 0.2929(6) 0.4773(17) 0.5337(3) 0.148(4) Uani 1 1 d . . .
H22A H 0.2903 0.4848 0.5718 0.222 Uiso 1 1 calc R . .
H22B H 0.2792 0.6086 0.5188 0.222 Uiso 1 1 calc R . .
H22C H 0.3500 0.4382 0.5230 0.222 Uiso 1 1 calc R . .
C23 C 0.2417(6) 0.0917(12) 0.5315(3) 0.105(3) Uani 1 1 d . . .
H23A H 0.2020 -0.0084 0.5180 0.157 Uiso 1 1 calc R . .
H23B H 0.2392 0.0935 0.5696 0.157 Uiso 1 1 calc R . .
H23C H 0.2990 0.0576 0.5202 0.157 Uiso 1 1 calc R . .
C24 C 0.1474(7) 0.4062(17) 0.5209(2) 0.143(5) Uani 1 1 d . . .
C25 C 0.1261(5) 0.5274(12) 0.5687(2) 0.104(3) Uani 1 1 d . . .
H25A H 0.1670 0.6363 0.5726 0.156 Uiso 1 1 calc R . .
H25B H 0.1280 0.4410 0.5995 0.156 Uiso 1 1 calc R . .
H25C H 0.0693 0.5838 0.5650 0.156 Uiso 1 1 calc R . .
C26 C 0.0727(5) 0.2099(14) 0.5147(3) 0.123(3) Uani 1 1 d . . .
H26A H 0.0864 0.1289 0.4840 0.185 Uiso 1 1 calc R . .
H26B H 0.0161 0.2669 0.5107 0.185 Uiso 1 1 calc R . .
H26C H 0.0745 0.1254 0.5459 0.185 Uiso 1 1 calc R . .
O1 O 0.3285(3) 0.1081(6) 0.34467(17) 0.0760(12) Uani 1 1 d . . .
O2 O 0.3897(2) 0.3817(6) 0.3826(2) 0.0871(14) Uani 1 1 d . . .
O3 O 0.2284(3) 0.2922(7) 0.45243(14) 0.0979(17) Uani 1 1 d . . .
O4 O 0.1359(4) 0.5368(8) 0.47337(16) 0.120(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O2 1.350(7) . ?
B1 O1 1.354(7) . ?
B1 C7 1.569(7) . ?
B2 O4 1.339(7) . ?
B2 O3 1.345(7) . ?
B2 C8 1.551(7) . ?
C1 C6 1.379(7) . ?
C1 C2 1.381(7) . ?
C1 C7 1.509(6) . ?
C2 C3 1.385(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.355(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.357(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.371(7) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.350(6) . ?
C8 C9 1.493(6) . ?
C9 C10 1.371(7) . ?
C9 C14 1.399(7) . ?
C10 C11 1.382(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.390(10) . ?
C11 H11A 0.9300 . ?
C12 C13 1.381(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.389(8) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 O2 1.450(7) . ?
C15 C16 1.503(12) . ?
C15 C18 1.536(9) . ?
C15 C17 1.564(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O1 1.454(6) . ?
C18 C19 1.514(10) . ?
C18 C20 1.531(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C24 1.347(11) . ?
C21 C23 1.470(10) . ?
C21 O3 1.473(8) . ?
C21 C22 1.761(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.475(10) . ?
C24 O4 1.479(7) . ?
C24 C26 1.736(14) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 B1 O1 111.8(5) . . ?
O2 B1 C7 122.3(5) . . ?
O1 B1 C7 124.9(5) . . ?
O4 B2 O3 111.2(5) . . ?
O4 B2 C8 125.7(5) . . ?
O3 B2 C8 123.0(5) . . ?
C6 C1 C2 117.6(5) . . ?
C6 C1 C7 120.8(5) . . ?
C2 C1 C7 121.5(4) . . ?
C1 C2 C3 120.7(5) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 121.1(6) . . ?
C5 C6 H6A 119.4 . . ?
C1 C6 H6A 119.4 . . ?
C8 C7 C1 124.0(4) . . ?
C8 C7 B1 123.2(4) . . ?
C1 C7 B1 112.8(4) . . ?
C7 C8 C9 122.6(4) . . ?
C7 C8 B2 120.3(4) . . ?
C9 C8 B2 117.1(4) . . ?
C10 C9 C14 118.1(5) . . ?
C10 C9 C8 121.5(4) . . ?
C14 C9 C8 120.4(5) . . ?
C9 C10 C11 123.3(6) . . ?
C9 C10 H10A 118.4 . . ?
C11 C10 H10A 118.4 . . ?
C10 C11 C12 117.7(7) . . ?
C10 C11 H11A 121.1 . . ?
C12 C11 H11A 121.1 . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 120.4(6) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C9 119.8(6) . . ?
C13 C14 H14A 120.1 . . ?
C9 C14 H14A 120.1 . . ?
O2 C15 C16 107.2(6) . . ?
O2 C15 C18 103.1(4) . . ?
C16 C15 C18 115.0(9) . . ?
O2 C15 C17 105.3(7) . . ?
C16 C15 C17 113.4(8) . . ?
C18 C15 C17 111.7(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 C19 109.1(6) . . ?
O1 C18 C20 105.4(6) . . ?
C19 C18 C20 110.7(7) . . ?
O1 C18 C15 101.7(5) . . ?
C19 C18 C15 114.0(7) . . ?
C20 C18 C15 115.1(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C23 128.5(9) . . ?
C24 C21 O3 106.3(6) . . ?
C23 C21 O3 108.5(7) . . ?
C24 C21 C22 96.2(9) . . ?
C23 C21 C22 109.6(7) . . ?
O3 C21 C22 105.3(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 C25 129.0(8) . . ?
C21 C24 O4 105.0(6) . . ?
C25 C24 O4 108.6(7) . . ?
C21 C24 C26 97.4(9) . . ?
C25 C24 C26 108.7(7) . . ?
O4 C24 C26 105.9(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
B1 O1 C18 109.1(4) . . ?
B1 O2 C15 108.0(5) . . ?
B2 O3 C21 105.8(5) . . ?
B2 O4 C24 106.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.6(8) . . . . ?
C7 C1 C2 C3 178.9(5) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C4 C5 C6 0.6(10) . . . . ?
C4 C5 C6 C1 0.7(10) . . . . ?
C2 C1 C6 C5 -1.7(8) . . . . ?
C7 C1 C6 C5 -179.1(5) . . . . ?
C6 C1 C7 C8 -134.0(5) . . . . ?
C2 C1 C7 C8 48.8(7) . . . . ?
C6 C1 C7 B1 49.2(6) . . . . ?
C2 C1 C7 B1 -128.1(5) . . . . ?
O2 B1 C7 C8 -79.8(7) . . . . ?
O1 B1 C7 C8 112.6(6) . . . . ?
O2 B1 C7 C1 97.1(6) . . . . ?
O1 B1 C7 C1 -70.6(7) . . . . ?
C1 C7 C8 C9 1.0(7) . . . . ?
B1 C7 C8 C9 177.6(5) . . . . ?
C1 C7 C8 B2 -179.8(5) . . . . ?
B1 C7 C8 B2 -3.3(7) . . . . ?
O4 B2 C8 C7 168.0(6) . . . . ?
O3 B2 C8 C7 -15.3(8) . . . . ?
O4 B2 C8 C9 -12.8(8) . . . . ?
O3 B2 C8 C9 163.9(5) . . . . ?
C7 C8 C9 C10 -115.0(6) . . . . ?
B2 C8 C9 C10 65.8(6) . . . . ?
C7 C8 C9 C14 64.8(7) . . . . ?
B2 C8 C9 C14 -114.3(5) . . . . ?
C14 C9 C10 C11 -2.0(8) . . . . ?
C8 C9 C10 C11 177.9(5) . . . . ?
C9 C10 C11 C12 1.6(9) . . . . ?
C10 C11 C12 C13 0.6(10) . . . . ?
C11 C12 C13 C14 -2.4(10) . . . . ?
C12 C13 C14 C9 2.0(9) . . . . ?
C10 C9 C14 C13 0.1(8) . . . . ?
C8 C9 C14 C13 -179.7(5) . . . . ?
O2 C15 C18 O1 24.3(7) . . . . ?
C16 C15 C18 O1 -92.1(7) . . . . ?
C17 C15 C18 O1 136.9(7) . . . . ?
O2 C15 C18 C19 141.5(6) . . . . ?
C16 C15 C18 C19 25.1(9) . . . . ?
C17 C15 C18 C19 -105.9(9) . . . . ?
O2 C15 C18 C20 -89.1(7) . . . . ?
C16 C15 C18 C20 154.6(7) . . . . ?
C17 C15 C18 C20 23.5(9) . . . . ?
C23 C21 C24 C25 76.7(17) . . . . ?
O3 C21 C24 C25 -152.4(10) . . . . ?
C22 C21 C24 C25 -44.4(12) . . . . ?
C23 C21 C24 O4 -153.4(8) . . . . ?
O3 C21 C24 O4 -22.5(12) . . . . ?
C22 C21 C24 O4 85.5(8) . . . . ?
C23 C21 C24 C26 -44.7(11) . . . . ?
O3 C21 C24 C26 86.2(7) . . . . ?
C22 C21 C24 C26 -165.9(5) . . . . ?
O2 B1 O1 C18 6.6(7) . . . . ?
C7 B1 O1 C18 175.3(5) . . . . ?
C19 C18 O1 B1 -140.0(6) . . . . ?
C20 C18 O1 B1 101.0(6) . . . . ?
C15 C18 O1 B1 -19.4(7) . . . . ?
O1 B1 O2 C15 10.5(7) . . . . ?
C7 B1 O2 C15 -158.6(6) . . . . ?
C16 C15 O2 B1 100.0(8) . . . . ?
C18 C15 O2 B1 -21.8(7) . . . . ?
C17 C15 O2 B1 -139.0(7) . . . . ?
O4 B2 O3 C21 -8.2(8) . . . . ?
C8 B2 O3 C21 174.7(6) . . . . ?
C24 C21 O3 B2 19.9(11) . . . . ?
C23 C21 O3 B2 161.4(7) . . . . ?
C22 C21 O3 B2 -81.4(7) . . . . ?
O3 B2 O4 C24 -5.4(9) . . . . ?
C8 B2 O4 C24 171.6(7) . . . . ?
C21 C24 O4 B2 18.1(11) . . . . ?
C25 C24 O4 B2 159.1(8) . . . . ?
C26 C24 O4 B2 -84.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.054
