# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_0405m2_a
_database_code_depnum_ccdc_archive 'CCDC 1474906'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 N2 O6'
_chemical_formula_sum            'C26 H24 N2 O6'
_chemical_formula_weight         460.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.361(4)
_cell_length_b                   4.9550(13)
_cell_length_c                   14.843(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.245(7)
_cell_angle_gamma                90
_cell_volume                     1118.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    1090
_cell_measurement_theta_min      25.84
_cell_measurement_theta_max      68.25

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.809
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            7664
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         7.062
_diffrn_reflns_theta_max         68.380
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             1986
_reflns_number_gt                1684
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+0.0517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1986
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.43445(5) 0.55157(17) 0.74770(5) 0.0197(2) Uani 1 1 d . . . . .
O002 O 0.09910(5) -0.21190(18) 0.69616(6) 0.0246(2) Uani 1 1 d . . . . .
O003 O 0.08981(6) 0.11896(19) 0.55943(6) 0.0271(3) Uani 1 1 d . . . . .
N004 N 0.45984(6) 0.8214(2) 0.59486(7) 0.0163(2) Uani 1 1 d . . . . .
H1 H 0.4886 0.8921 0.6448 0.020 Uiso 1 1 calc R U . . .
C005 C 0.46961(7) 0.8962(2) 0.50901(8) 0.0167(3) Uani 1 1 d . . . . .
C006 C 0.38342(8) 0.4980(2) 0.67750(8) 0.0168(3) Uani 1 1 d . . . . .
C007 C 0.39839(7) 0.6192(2) 0.59234(8) 0.0168(3) Uani 1 1 d . . . . .
C008 C 0.30844(7) 0.3101(2) 0.68104(8) 0.0172(3) Uani 1 1 d . . . . .
C009 C 0.36959(8) 0.5655(2) 0.50046(8) 0.0199(3) Uani 1 1 d . . . . .
H2 H 0.3274 0.4334 0.4774 0.024 Uiso 1 1 calc R U . . .
C00A C 0.41335(8) 0.7383(2) 0.44888(8) 0.0200(3) Uani 1 1 d . . . . .
H3 H 0.4062 0.7473 0.3843 0.024 Uiso 1 1 calc R U . . .
C00B C 0.16497(8) 0.1326(3) 0.62092(9) 0.0201(3) Uani 1 1 d . . . . .
C00C C 0.17022(8) -0.0478(2) 0.69496(9) 0.0199(3) Uani 1 1 d . . . . .
C00D C 0.24435(8) -0.0463(2) 0.76047(9) 0.0212(3) Uani 1 1 d . . . . .
H4 H 0.2482 -0.1673 0.8105 0.025 Uiso 1 1 calc R U . . .
C00E C 0.23296(8) 0.3114(3) 0.61533(8) 0.0193(3) Uani 1 1 d . . . . .
H5 H 0.2286 0.4368 0.5665 0.023 Uiso 1 1 calc R U . . .
C00F C 0.31304(8) 0.1317(2) 0.75311(9) 0.0205(3) Uani 1 1 d . . . . .
H6 H 0.3637 0.1305 0.7981 0.025 Uiso 1 1 calc R U . . .
C00G C 0.09982(9) -0.3825(3) 0.77371(10) 0.0274(3) Uani 1 1 d . . . . .
H7 H 0.0458 -0.4903 0.7671 0.041 Uiso 1 1 calc R U . . .
H8 H 0.1509 -0.5028 0.7786 0.041 Uiso 1 1 calc R U . . .
H9 H 0.1032 -0.2715 0.8287 0.041 Uiso 1 1 calc R U . . .
C00H C 0.08698(9) 0.2812(3) 0.47951(9) 0.0312(4) Uani 1 1 d . . . . .
H10 H 0.0304 0.2552 0.4407 0.047 Uiso 1 1 calc R U . . .
H11 H 0.0938 0.4716 0.4969 0.047 Uiso 1 1 calc R U . . .
H12 H 0.1348 0.2280 0.4461 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C006 1.2395(14) . ?
O002 C00C 1.3640(15) . ?
O002 C00G 1.4268(16) . ?
O003 C00B 1.3668(15) . ?
O003 C00H 1.4284(16) . ?
N004 C005 1.3558(16) . ?
N004 C007 1.3734(15) . ?
N004 H1 0.8800 . ?
C005 C00A 1.3908(17) . ?
C005 C005 1.440(2) 3_676 ?
C006 C007 1.4475(17) . ?
C006 C008 1.4875(17) . ?
C007 C009 1.3977(17) . ?
C008 C00F 1.3819(17) . ?
C008 C00E 1.4041(16) . ?
C009 C00A 1.3853(18) . ?
C009 H2 0.9500 . ?
C00A H3 0.9500 . ?
C00B C00E 1.3811(17) . ?
C00B C00C 1.4101(18) . ?
C00C C00D 1.3872(17) . ?
C00D C00F 1.3916(18) . ?
C00D H4 0.9500 . ?
C00E H5 0.9500 . ?
C00F H6 0.9500 . ?
C00G H7 0.9800 . ?
C00G H8 0.9800 . ?
C00G H9 0.9800 . ?
C00H H10 0.9800 . ?
C00H H11 0.9800 . ?
C00H H12 0.9800 . ?

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
C00C O002 C00G 116.75(10) . . ?
C00B O003 C00H 116.67(10) . . ?
C005 N004 C007 110.00(10) . . ?
C005 N004 H1 125.0 . . ?
C007 N004 H1 125.0 . . ?
N004 C005 C00A 107.88(11) . . ?
N004 C005 C005 122.13(13) . 3_676 ?
C00A C005 C005 129.98(14) . 3_676 ?
O001 C006 C007 118.99(11) . . ?
O001 C006 C008 120.26(11) . . ?
C007 C006 C008 120.75(10) . . ?
N004 C007 C009 106.60(11) . . ?
N004 C007 C006 118.28(10) . . ?
C009 C007 C006 134.86(11) . . ?
C00F C008 C00E 119.09(11) . . ?
C00F C008 C006 118.28(10) . . ?
C00E C008 C006 122.61(11) . . ?
C00A C009 C007 108.10(10) . . ?
C00A C009 H2 126.0 . . ?
C007 C009 H2 126.0 . . ?
C009 C00A C005 107.41(11) . . ?
C009 C00A H3 126.3 . . ?
C005 C00A H3 126.3 . . ?
O003 C00B C00E 124.42(11) . . ?
O003 C00B C00C 115.94(11) . . ?
C00E C00B C00C 119.63(11) . . ?
O002 C00C C00D 124.92(11) . . ?
O002 C00C C00B 115.58(10) . . ?
C00D C00C C00B 119.50(11) . . ?
C00C C00D C00F 120.25(11) . . ?
C00C C00D H4 119.9 . . ?
C00F C00D H4 119.9 . . ?
C00B C00E C008 120.77(12) . . ?
C00B C00E H5 119.6 . . ?
C008 C00E H5 119.6 . . ?
C008 C00F C00D 120.74(11) . . ?
C008 C00F H6 119.6 . . ?
C00D C00F H6 119.6 . . ?
O002 C00G H7 109.5 . . ?
O002 C00G H8 109.5 . . ?
H7 C00G H8 109.5 . . ?
O002 C00G H9 109.5 . . ?
H7 C00G H9 109.5 . . ?
H8 C00G H9 109.5 . . ?
O003 C00H H10 109.5 . . ?
O003 C00H H11 109.5 . . ?
H10 C00H H11 109.5 . . ?
O003 C00H H12 109.5 . . ?
H10 C00H H12 109.5 . . ?
H11 C00H H12 109.5 . . ?

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
C007 N004 C005 C00A -0.19(13) . . . . ?
C007 N004 C005 C005 -179.60(13) . . . 3_676 ?
C005 N004 C007 C009 0.54(13) . . . . ?
C005 N004 C007 C006 175.49(10) . . . . ?
O001 C006 C007 N004 -10.23(17) . . . . ?
C008 C006 C007 N004 170.23(10) . . . . ?
O001 C006 C007 C009 162.93(13) . . . . ?
C008 C006 C007 C009 -16.6(2) . . . . ?
O001 C006 C008 C00F -21.37(17) . . . . ?
C007 C006 C008 C00F 158.16(11) . . . . ?
O001 C006 C008 C00E 157.27(12) . . . . ?
C007 C006 C008 C00E -23.19(17) . . . . ?
N004 C007 C009 C00A -0.68(14) . . . . ?
C006 C007 C009 C00A -174.40(13) . . . . ?
C007 C009 C00A C005 0.57(14) . . . . ?
N004 C005 C00A C009 -0.24(14) . . . . ?
C005 C005 C00A C009 179.10(15) 3_676 . . . ?
C00H O003 C00B C00E 7.18(18) . . . . ?
C00H O003 C00B C00C -174.05(12) . . . . ?
C00G O002 C00C C00D 3.80(18) . . . . ?
C00G O002 C00C C00B -175.53(11) . . . . ?
O003 C00B C00C O002 -0.52(17) . . . . ?
C00E C00B C00C O002 178.31(11) . . . . ?
O003 C00B C00C C00D -179.89(11) . . . . ?
C00E C00B C00C C00D -1.06(19) . . . . ?
O002 C00C C00D C00F -179.38(12) . . . . ?
C00B C00C C00D C00F -0.08(19) . . . . ?
O003 C00B C00E C008 -179.33(11) . . . . ?
C00C C00B C00E C008 1.94(19) . . . . ?
C00F C008 C00E C00B -1.67(18) . . . . ?
C006 C008 C00E C00B 179.69(11) . . . . ?
C00E C008 C00F C00D 0.52(18) . . . . ?
C006 C008 C00F C00D 179.21(11) . . . . ?
C00C C00D C00F C008 0.34(19) . . . . ?

_refine_diff_density_max         0.187
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.039



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

data_ydkr
_database_code_depnum_ccdc_archive 'CCDC 1474907'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        DBBP-6OMe
_chemical_name_common            ?
_chemical_melting_point          280
_chemical_formula_moiety         'C28 H28 N2 O8, 0.5(C4 H8 O), 0.5(O)'
_chemical_formula_sum            'C30 H32 N2 O9'
_chemical_formula_weight         564.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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'
N N -0.0031 0.0041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0075 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9706(19)
_cell_length_b                   10.519(3)
_cell_length_c                   17.440(4)
_cell_angle_alpha                87.803(4)
_cell_angle_beta                 86.847(4)
_cell_angle_gamma                78.375(4)
_cell_volume                     1429.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    14866
_cell_measurement_theta_min      2.176
_cell_measurement_theta_max      27.499

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.120
_shelx_estimated_absorpt_T_min   0.999
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.78203
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_detector_area_resol_mean 29
_diffrn_reflns_number            14866
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        27.499
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4862
_reflns_number_gt                3003
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+1.8429P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4862
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1820
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O0 O 0.5223(3) 0.7926(2) 0.42749(14) 0.0264(6) Uani 1 1 d . . . . .
O1 O -0.6381(3) 0.9083(2) 0.59479(14) 0.0254(6) Uani 1 1 d . . . . .
O2 O 0.4827(3) 0.9043(2) 0.09001(13) 0.0274(6) Uani 1 1 d . . . . .
O3 O -0.4846(3) 0.5573(2) 0.87260(14) 0.0265(6) Uani 1 1 d . . . . .
N0 N 0.1697(4) 0.8360(3) 0.46585(16) 0.0203(7) Uani 1 1 d . . . . .
H0 H 0.2305 0.8457 0.5051 0.024 Uiso 1 1 calc R U . . .
O4 O 0.8531(3) 0.5347(2) 0.19525(14) 0.0273(6) Uani 1 1 d . . . . .
N1 N -0.2826(4) 0.8611(3) 0.54666(16) 0.0201(7) Uani 1 1 d . . . . .
H1A H -0.3474 0.8709 0.5068 0.024 Uiso 1 1 calc R U . . .
O5 O 0.7509(3) 0.6966(2) 0.07490(13) 0.0252(6) Uani 1 1 d . . . . .
O6 O -0.7510(3) 0.7121(3) 0.94599(14) 0.0307(6) Uani 1 1 d . . . . .
O7 O -0.9265(4) 0.9414(3) 0.87386(17) 0.0431(8) Uani 1 1 d . . . . .
C0 C 0.4212(4) 0.7960(3) 0.3733(2) 0.0205(8) Uani 1 1 d . . . . .
C1 C -0.4947(4) 0.7110(3) 0.76048(19) 0.0207(8) Uani 1 1 d . . . . .
H1 H -0.3957 0.6600 0.7360 0.025 Uiso 1 1 calc R U . . .
C2 C -0.7013(4) 0.7496(3) 0.87130(19) 0.0220(8) Uani 1 1 d . . . . .
C3 C -0.1058(4) 0.8484(3) 0.54285(19) 0.0195(8) Uani 1 1 d . . . . .
C4 C -0.0056(4) 0.8384(3) 0.46942(19) 0.0190(8) Uani 1 1 d . . . . .
C5 C 0.7163(4) 0.6382(3) 0.2102(2) 0.0212(8) Uani 1 1 d . . . . .
C6 C 0.4369(4) 0.8508(3) 0.22872(19) 0.0210(8) Uani 1 1 d . . . . .
H6 H 0.3407 0.9202 0.2346 0.025 Uiso 1 1 calc R U . . .
C7 C 0.6366(4) 0.6645(3) 0.2837(2) 0.0215(8) Uani 1 1 d . . . . .
H7 H 0.6770 0.6115 0.3268 0.026 Uiso 1 1 calc R U . . .
C8 C -0.3424(4) 0.8560(3) 0.62357(19) 0.0201(8) Uani 1 1 d . . . . .
C9 C -0.5261(4) 0.8666(3) 0.64332(19) 0.0190(8) Uani 1 1 d . . . . .
C10 C 0.5226(4) 0.8265(3) 0.15607(19) 0.0195(8) Uani 1 1 d . . . . .
C11 C -0.7845(5) 0.8668(3) 0.8349(2) 0.0255(8) Uani 1 1 d . . . . .
C12 C 0.2345(4) 0.8157(3) 0.38996(19) 0.0202(8) Uani 1 1 d . . . . .
C13 C -0.5564(5) 0.6717(3) 0.8337(2) 0.0239(8) Uani 1 1 d . . . . .
C14 C 0.6596(4) 0.7186(3) 0.14588(19) 0.0207(8) Uani 1 1 d . . . . .
C15 C -0.1980(4) 0.8419(3) 0.6693(2) 0.0214(8) Uani 1 1 d . . . . .
H15 H -0.1997 0.8360 0.7239 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3713(5) 1.0312(4) 0.0995(2) 0.0314(9) Uani 1 1 d . . . . .
H16A H 0.2576 1.0200 0.1195 0.047 Uiso 1 1 calc R U . . .
H16B H 0.3609 1.0779 0.0498 0.047 Uiso 1 1 calc R U . . .
H16C H 0.4203 1.0809 0.1358 0.047 Uiso 1 1 calc R U . . .
C17 C -0.0502(4) 0.8383(3) 0.61956(19) 0.0225(8) Uani 1 1 d . . . . .
H17 H 0.0643 0.8306 0.6345 0.027 Uiso 1 1 calc R U . . .
C18 C -0.0538(5) 0.8178(3) 0.3942(2) 0.0237(8) Uani 1 1 d . . . . .
H18 H -0.1657 0.8141 0.3795 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6551(5) 0.6496(3) 0.0155(2) 0.0264(9) Uani 1 1 d . . . . .
H19A H 0.6370 0.5623 0.0303 0.040 Uiso 1 1 calc R U . . .
H19B H 0.7207 0.6466 -0.0338 0.040 Uiso 1 1 calc R U . . .
H19C H 0.5438 0.7085 0.0107 0.040 Uiso 1 1 calc R U . . .
C20 C 0.0971(5) 0.8037(4) 0.3452(2) 0.0262(8) Uani 1 1 d . . . . .
H20 H 0.1040 0.7888 0.2917 0.031 Uiso 1 1 calc R U . . .
C21 C 0.9064(5) 0.4449(4) 0.2596(2) 0.0330(9) Uani 1 1 d . . . . .
H21A H 0.9502 0.4910 0.2994 0.050 Uiso 1 1 calc R U . . .
H21B H 0.9968 0.3733 0.2415 0.050 Uiso 1 1 calc R U . . .
H21C H 0.8079 0.4102 0.2809 0.050 Uiso 1 1 calc R U . . .
C22 C -0.3320(5) 0.4756(4) 0.8381(2) 0.0297(9) Uani 1 1 d . . . . .
H22A H -0.3576 0.4488 0.7875 0.045 Uiso 1 1 calc R U . . .
H22B H -0.2965 0.3985 0.8711 0.045 Uiso 1 1 calc R U . . .
H22C H -0.2393 0.5244 0.8323 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4963(4) 0.7699(3) 0.29290(19) 0.0204(8) Uani 1 1 d . . . . .
C24 C -0.5814(4) 0.8268(3) 0.7240(2) 0.0223(8) Uani 1 1 d . . . . .
C25 C -0.7282(5) 0.9040(4) 0.7608(2) 0.0250(8) Uani 1 1 d . . . . .
H25 H -0.7882 0.9801 0.7357 0.030 Uiso 1 1 calc R U . . .
C26 C -0.9199(5) 0.6766(4) 0.9537(2) 0.0322(9) Uani 1 1 d . . . . .
H26A H -1.0075 0.7500 0.9366 0.048 Uiso 1 1 calc R U . . .
H26B H -0.9453 0.6544 1.0076 0.048 Uiso 1 1 calc R U . . .
H26C H -0.9199 0.6016 0.9221 0.048 Uiso 1 1 calc R U . . .
C27A C -0.9006(12) 1.0170(9) 0.9282(6) 0.0484(18) Uani 0.480(6) 1 d . . P A 1
H27A H -0.8196 0.9672 0.9638 0.073 Uiso 0.480(6) 1 calc R U P A 1
H27B H -1.0096 1.0508 0.9561 0.073 Uiso 0.480(6) 1 calc R U P A 1
H27C H -0.8533 1.0895 0.9052 0.073 Uiso 0.480(6) 1 calc R U P A 1
C27B C -0.9676(11) 1.0788(8) 0.8605(6) 0.0484(18) Uani 0.520(6) 1 d . . P A 2
H27D H -0.8625 1.1138 0.8596 0.073 Uiso 0.520(6) 1 calc R U P A 2
H27E H -1.0471 1.1187 0.9018 0.073 Uiso 0.520(6) 1 calc R U P A 2
H27F H -1.0215 1.0981 0.8111 0.073 Uiso 0.520(6) 1 calc R U P A 2
O51 O 0.491(3) 0.5014(19) 0.4832(5) 0.040(3) Uani 0.5 1 d . . P B .
O52A O 0.2545(10) 0.5471(8) 0.5639(4) 0.045(2) Uani 0.384(5) 1 d . . P B 3
O52B O 0.503(3) 0.551(2) 0.6015(14) 0.045(2) Uani 0.116(5) 1 d . . P B 4
C53 C 0.3163(15) 0.5100(8) 0.5000(6) 0.038(2) Uani 0.5 1 d . . P . .
C55 C 0.5877(15) 0.5365(10) 0.5453(7) 0.047(3) Uani 0.5 1 d . . P . .
H55A H 0.5811 0.4775 0.5905 0.056 Uiso 0.5 1 calc R U P B .
H55B H 0.5396 0.6265 0.5609 0.056 Uiso 0.5 1 calc R U P . .
C54 C 0.7742(15) 0.5247(10) 0.5156(8) 0.048(3) Uani 0.5 1 d . . P B .
H54A H 0.8246 0.4335 0.5060 0.072 Uiso 0.5 1 calc R U P . .
H54B H 0.8392 0.5572 0.5540 0.072 Uiso 0.5 1 calc R U P . .
H54C H 0.7782 0.5760 0.4676 0.072 Uiso 0.5 1 calc R U P . .
C56 C 0.2242(14) 0.4808(9) 0.4304(7) 0.046(2) Uani 0.5 1 d . . P B .
H56A H 0.2027 0.5577 0.3961 0.070 Uiso 0.5 1 calc R U P . .
H56B H 0.1149 0.4575 0.4475 0.070 Uiso 0.5 1 calc R U P . .
H56C H 0.2958 0.4083 0.4029 0.070 Uiso 0.5 1 calc R U P . .


_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
O0 C0 1.270(4) . ?
O1 C9 1.266(4) . ?
O2 C10 1.400(4) . ?
O2 C16 1.456(4) . ?
O3 C13 1.392(4) . ?
O3 C22 1.455(4) . ?
N0 C4 1.391(4) . ?
N0 C12 1.402(4) . ?
O4 C5 1.398(4) . ?
O4 C21 1.463(4) . ?
N1 C3 1.387(4) . ?
N1 C8 1.401(4) . ?
O5 C14 1.404(4) . ?
O5 C19 1.476(4) . ?
O6 C2 1.406(4) . ?
O6 C26 1.467(4) . ?
O7 C27A 1.311(10) . ?
O7 C11 1.399(4) . ?
O7 C27B 1.429(9) . ?
C0 C12 1.474(5) . ?
C0 C23 1.507(5) . ?
C1 C24 1.419(5) . ?
C1 C13 1.420(5) . ?
C2 C13 1.418(5) . ?
C2 C11 1.421(5) . ?
C3 C17 1.426(5) . ?
C3 C4 1.467(5) . ?
C4 C18 1.423(5) . ?
C5 C7 1.411(5) . ?
C5 C14 1.417(5) . ?
C6 C10 1.413(5) . ?
C6 C23 1.423(5) . ?
C7 C23 1.414(5) . ?
C8 C15 1.417(5) . ?
C8 C9 1.468(5) . ?
C9 C24 1.520(5) . ?
C10 C14 1.417(5) . ?
C11 C25 1.412(5) . ?
C12 C20 1.407(5) . ?
C15 C17 1.420(5) . ?
C18 C20 1.423(5) . ?
C24 C25 1.419(5) . ?
O51 O51 0.610(15) 2_666 ?
O51 C55 0.97(2) 2_666 ?
O51 C53 1.39(3) . ?
O51 C55 1.464(19) . ?
O51 C53 1.56(3) 2_666 ?
O51 O52B 1.59(3) 2_666 ?
O52A C53 1.239(12) . ?
O52A C54 1.652(15) 2_666 ?
O52B O51 1.59(3) 2_666 ?
C53 C54 0.929(12) 2_666 ?
C53 C55 1.123(13) 2_666 ?
C53 C56 1.524(15) . ?
C53 O51 1.56(3) 2_666 ?
C55 C54 1.529(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
C10 O2 C16 117.8(3) . . ?
C13 O3 C22 118.3(3) . . ?
C4 N0 C12 109.3(3) . . ?
C5 O4 C21 116.8(3) . . ?
C3 N1 C8 109.8(3) . . ?
C14 O5 C19 114.1(3) . . ?
C2 O6 C26 115.1(3) . . ?
C27A O7 C11 118.8(5) . . ?
C11 O7 C27B 119.9(4) . . ?
O0 C0 C12 120.3(3) . . ?
O0 C0 C23 118.7(3) . . ?
C12 C0 C23 120.8(3) . . ?
C24 C1 C13 119.8(3) . . ?
O6 C2 C13 118.4(3) . . ?
O6 C2 C11 122.0(3) . . ?
C13 C2 C11 119.4(3) . . ?
N1 C3 C17 107.8(3) . . ?
N1 C3 C4 122.0(3) . . ?
C17 C3 C4 130.1(3) . . ?
N0 C4 C18 107.9(3) . . ?
N0 C4 C3 121.5(3) . . ?
C18 C4 C3 130.4(3) . . ?
O4 C5 C7 123.8(3) . . ?
O4 C5 C14 115.7(3) . . ?
C7 C5 C14 120.4(3) . . ?
C10 C6 C23 119.2(3) . . ?
C5 C7 C23 119.8(3) . . ?
N1 C8 C15 107.2(3) . . ?
N1 C8 C9 120.6(3) . . ?
C15 C8 C9 132.2(3) . . ?
O1 C9 C8 121.4(3) . . ?
O1 C9 C24 119.8(3) . . ?
C8 C9 C24 118.8(3) . . ?
O2 C10 C6 124.2(3) . . ?
O2 C10 C14 115.0(3) . . ?
C6 C10 C14 120.7(3) . . ?
O7 C11 C25 121.4(3) . . ?
O7 C11 C2 117.8(3) . . ?
C25 C11 C2 120.8(3) . . ?
N0 C12 C20 107.6(3) . . ?
N0 C12 C0 119.2(3) . . ?
C20 C12 C0 132.7(3) . . ?
O3 C13 C2 115.8(3) . . ?
O3 C13 C1 124.0(3) . . ?
C2 C13 C1 120.2(3) . . ?
O5 C14 C5 119.0(3) . . ?
O5 C14 C10 121.3(3) . . ?
C5 C14 C10 119.4(3) . . ?
C8 C15 C17 108.1(3) . . ?
C15 C17 C3 107.1(3) . . ?
C20 C18 C4 107.1(3) . . ?
C12 C20 C18 108.1(3) . . ?
C7 C23 C6 120.4(3) . . ?
C7 C23 C0 117.2(3) . . ?
C6 C23 C0 122.3(3) . . ?
C25 C24 C1 120.3(3) . . ?
C25 C24 C9 118.6(3) . . ?
C1 C24 C9 121.0(3) . . ?
C11 C25 C24 119.5(3) . . ?
O51 O51 C55 134(6) 2_666 2_666 ?
O51 O51 C53 94(4) 2_666 . ?
C55 O51 C53 53.1(14) 2_666 . ?
O51 O51 C55 29(4) 2_666 . ?
C55 O51 C55 162.5(18) 2_666 . ?
C53 O51 C55 115.4(12) . . ?
O51 O51 C53 63(4) 2_666 2_666 ?
C55 O51 C53 143.7(17) 2_666 2_666 ?
C53 O51 C53 157.0(7) . 2_666 ?
C55 O51 C53 43.5(8) . 2_666 ?
O51 O51 O52B 155(4) 2_666 2_666 ?
C55 O51 O52B 46.3(13) 2_666 2_666 ?
C53 O51 O52B 97.6(15) . 2_666 ?
C55 O51 O52B 146.9(19) . 2_666 ?
C53 O51 O52B 103.7(15) 2_666 2_666 ?
C53 O52A C54 33.8(6) . 2_666 ?
C54 C53 C55 95.9(14) 2_666 2_666 ?
C54 C53 O52A 98.3(14) 2_666 . ?
C55 C53 O52A 159.7(13) 2_666 . ?
C54 C53 O51 139.6(14) 2_666 . ?
C55 C53 O51 44.0(9) 2_666 . ?
O52A C53 O51 119.3(11) . . ?
C54 C53 C56 35.7(9) 2_666 . ?
C55 C53 C56 70.0(9) 2_666 . ?
O52A C53 C56 128.8(11) . . ?
O51 C53 C56 111.7(9) . . ?
C54 C53 O51 151.8(14) 2_666 2_666 ?
C55 C53 O51 63.8(10) 2_666 2_666 ?
O52A C53 O51 97.7(9) . 2_666 ?
O51 C53 O51 23.0(7) . 2_666 ?
C56 C53 O51 133.5(9) . 2_666 ?
O51 C55 C54 107.7(12) . . ?

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
C26 O6 C2 C13 -115.7(4) . . . . ?
C26 O6 C2 C11 68.5(4) . . . . ?
C8 N1 C3 C17 -1.6(4) . . . . ?
C8 N1 C3 C4 174.4(3) . . . . ?
C12 N0 C4 C18 0.6(4) . . . . ?
C12 N0 C4 C3 175.4(3) . . . . ?
N1 C3 C4 N0 174.9(3) . . . . ?
C17 C3 C4 N0 -10.2(5) . . . . ?
N1 C3 C4 C18 -11.7(5) . . . . ?
C17 C3 C4 C18 163.3(4) . . . . ?
C21 O4 C5 C7 4.3(5) . . . . ?
C21 O4 C5 C14 -175.9(3) . . . . ?
O4 C5 C7 C23 -178.6(3) . . . . ?
C14 C5 C7 C23 1.6(5) . . . . ?
C3 N1 C8 C15 1.0(4) . . . . ?
C3 N1 C8 C9 -179.7(3) . . . . ?
N1 C8 C9 O1 -15.6(5) . . . . ?
C15 C8 C9 O1 163.4(3) . . . . ?
N1 C8 C9 C24 164.6(3) . . . . ?
C15 C8 C9 C24 -16.4(5) . . . . ?
C16 O2 C10 C6 13.0(5) . . . . ?
C16 O2 C10 C14 -166.5(3) . . . . ?
C23 C6 C10 O2 -175.8(3) . . . . ?
C23 C6 C10 C14 3.7(5) . . . . ?
C27A O7 C11 C25 -101.9(7) . . . . ?
C27B O7 C11 C25 -30.1(7) . . . . ?
C27A O7 C11 C2 80.1(7) . . . . ?
C27B O7 C11 C2 151.9(6) . . . . ?
O6 C2 C11 O7 -4.0(5) . . . . ?
C13 C2 C11 O7 -179.8(3) . . . . ?
O6 C2 C11 C25 178.0(3) . . . . ?
C13 C2 C11 C25 2.2(5) . . . . ?
C4 N0 C12 C20 -0.6(4) . . . . ?
C4 N0 C12 C0 -173.7(3) . . . . ?
O0 C0 C12 N0 2.6(5) . . . . ?
C23 C0 C12 N0 178.2(3) . . . . ?
O0 C0 C12 C20 -168.4(4) . . . . ?
C23 C0 C12 C20 7.1(6) . . . . ?
C22 O3 C13 C2 -177.9(3) . . . . ?
C22 O3 C13 C1 3.0(5) . . . . ?
O6 C2 C13 O3 5.3(5) . . . . ?
C11 C2 C13 O3 -178.8(3) . . . . ?
O6 C2 C13 C1 -175.6(3) . . . . ?
C11 C2 C13 C1 0.4(5) . . . . ?
C24 C1 C13 O3 177.3(3) . . . . ?
C24 C1 C13 C2 -1.8(5) . . . . ?
C19 O5 C14 C5 112.9(3) . . . . ?
C19 O5 C14 C10 -73.1(4) . . . . ?
O4 C5 C14 O5 -5.3(5) . . . . ?
C7 C5 C14 O5 174.6(3) . . . . ?
O4 C5 C14 C10 -179.4(3) . . . . ?
C7 C5 C14 C10 0.5(5) . . . . ?
O2 C10 C14 O5 2.4(5) . . . . ?
C6 C10 C14 O5 -177.1(3) . . . . ?
O2 C10 C14 C5 176.4(3) . . . . ?
C6 C10 C14 C5 -3.2(5) . . . . ?
N1 C8 C15 C17 -0.1(4) . . . . ?
C9 C8 C15 C17 -179.2(3) . . . . ?
C8 C15 C17 C3 -0.8(4) . . . . ?
N1 C3 C17 C15 1.5(4) . . . . ?
C4 C3 C17 C15 -174.0(3) . . . . ?
N0 C4 C18 C20 -0.3(4) . . . . ?
C3 C4 C18 C20 -174.5(3) . . . . ?
N0 C12 C20 C18 0.4(4) . . . . ?
C0 C12 C20 C18 172.2(4) . . . . ?
C4 C18 C20 C12 0.0(4) . . . . ?
C5 C7 C23 C6 -1.0(5) . . . . ?
C5 C7 C23 C0 -177.7(3) . . . . ?
C10 C6 C23 C7 -1.7(5) . . . . ?
C10 C6 C23 C0 174.9(3) . . . . ?
O0 C0 C23 C7 44.1(4) . . . . ?
C12 C0 C23 C7 -131.5(3) . . . . ?
O0 C0 C23 C6 -132.5(3) . . . . ?
C12 C0 C23 C6 51.8(5) . . . . ?
C13 C1 C24 C25 0.7(5) . . . . ?
C13 C1 C24 C9 -175.7(3) . . . . ?
O1 C9 C24 C25 -40.4(5) . . . . ?
C8 C9 C24 C25 139.4(3) . . . . ?
O1 C9 C24 C1 136.0(3) . . . . ?
C8 C9 C24 C1 -44.2(4) . . . . ?
O7 C11 C25 C24 178.7(3) . . . . ?
C2 C11 C25 C24 -3.3(5) . . . . ?
C1 C24 C25 C11 1.9(5) . . . . ?
C9 C24 C25 C11 178.3(3) . . . . ?
C54 O52A C53 C55 -134(4) 2_666 . . 2_666 ?
C54 O52A C53 O51 -164.8(17) 2_666 . . . ?
C54 O52A C53 C56 20.9(10) 2_666 . . . ?
C54 O52A C53 O51 -156.7(14) 2_666 . . 2_666 ?
O51 O51 C53 C54 -135(4) 2_666 . . 2_666 ?
C55 O51 C53 C54 9(2) 2_666 . . 2_666 ?
C55 O51 C53 C54 -155.6(18) . . . 2_666 ?
C53 O51 C53 C54 -135(4) 2_666 . . 2_666 ?
O52B O51 C53 C54 23(3) 2_666 . . 2_666 ?
O51 O51 C53 C55 -144(5) 2_666 . . 2_666 ?
C55 O51 C53 C55 -164(2) . . . 2_666 ?
C53 O51 C53 C55 -144(5) 2_666 . . 2_666 ?
O52B O51 C53 C55 13.8(12) 2_666 . . 2_666 ?
O51 O51 C53 O52A 21(4) 2_666 . . . ?
C55 O51 C53 O52A 165.3(13) 2_666 . . . ?
C55 O51 C53 O52A 0.8(19) . . . . ?
C53 O51 C53 O52A 21(4) 2_666 . . . ?
O51 O51 C53 C56 -164(4) 2_666 . . . ?
C55 O51 C53 C56 -19.5(14) 2_666 . . . ?
C55 O51 C53 C56 176.1(11) . . . . ?
C53 O51 C53 C56 -164(4) 2_666 . . . ?
O52B O51 C53 C56 -5.7(16) 2_666 . . . ?
C55 O51 C53 O51 144(5) 2_666 . . 2_666 ?
C55 O51 C53 O51 -20(3) . . . 2_666 ?
C53 O51 C53 O51 0.000(2) 2_666 . . 2_666 ?
O52B O51 C53 O51 158(5) 2_666 . . 2_666 ?
O51 O51 C55 C54 136(6) 2_666 . . . ?
C55 O51 C55 C54 136(6) 2_666 . . . ?
C53 O51 C55 C54 -178.4(12) . . . . ?
C53 O51 C55 C54 12.8(8) 2_666 . . . ?
O52B O51 C55 C54 5(3) 2_666 . . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.086



