# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 2225872'
loop_
_audit_author_name
_audit_author_address
'Bhupendra Mali'
;National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H5 O2'
_chemical_formula_sum            'C5 H5 O2'
_chemical_formula_weight         97.09

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C m'
_space_group_name_Hall           'C -2y'

_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'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   6.3968(5)
_cell_length_b                   15.9612(14)
_cell_length_c                   4.3338(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.453(3)
_cell_angle_gamma                90
_cell_volume                     435.14(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6752
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      31.57

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.115
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            13752
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.552
_diffrn_reflns_theta_max         31.592
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1518
_reflns_number_gt                1406
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+0.0820P] 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_abs_structure_details 
;
 Flack x determined using 656 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1518
_refine_ls_number_parameters     65
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8018(2) 0.32902(7) 0.2134(3) 0.0205(3) Uani 1 1 d . . . . .
C1 C 0.6535(3) 0.45613(9) 0.3579(4) 0.0124(3) Uani 1 1 d . . . . .
O2 O 0.19469(18) 0.41876(7) 0.7487(3) 0.0154(3) Uani 1 1 d . . . . .
C2 C 0.5007(4) 0.41268(8) 0.4899(5) 0.0132(2) Uani 1 1 d . . . . .
H2 H 0.502073 0.353167 0.492058 0.016 Uiso 1 1 calc R U . . .
C3 C 0.3476(3) 0.45534(8) 0.6172(4) 0.0124(3) Uani 1 1 d . . . . .
C5 C 0.2091(3) 0.32906(8) 0.7875(4) 0.0175(3) Uani 1 1 d . . . . .
H5A H 0.186153 0.302116 0.580888 0.026 Uiso 1 1 calc R U . . .
H5B H 0.100615 0.309926 0.904558 0.026 Uiso 1 1 calc R U . . .
H5C H 0.350409 0.314215 0.903313 0.026 Uiso 1 1 calc R U . . .
C4 C 0.8066(3) 0.40523(9) 0.2190(4) 0.0156(3) Uani 1 1 d . . . . .
H4 H 0.912828 0.433234 0.130625 0.019 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.2169(19) . ?
C1 C1 1.400(3) 2_565 ?
C1 C2 1.402(3) . ?
C1 C4 1.481(2) . ?
O2 C3 1.351(2) . ?
O2 C5 1.4424(17) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C3 1.426(2) 2_565 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4 0.9500 . ?

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
C1 C1 C2 119.63(9) 2_565 . ?
C1 C1 C4 123.26(9) 2_565 . ?
C2 C1 C4 117.10(13) . . ?
C3 O2 C5 116.25(13) . . ?
C3 C2 C1 120.96(11) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
O2 C3 C2 124.98(12) . . ?
O2 C3 C3 115.61(7) . 2_565 ?
C2 C3 C3 119.40(9) . 2_565 ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C4 C1 122.69(15) . . ?
O1 C4 H4 118.7 . . ?
C1 C4 H4 118.7 . . ?

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
C1 C1 C2 C3 0.8(3) 2_565 . . . ?
C4 C1 C2 C3 -178.21(15) . . . . ?
C5 O2 C3 C2 7.1(3) . . . . ?
C5 O2 C3 C3 -172.22(10) . . . 2_565 ?
C1 C2 C3 O2 179.96(13) . . . . ?
C1 C2 C3 C3 -0.8(3) . . . 2_565 ?
C1 C1 C4 O1 -178.14(12) 2_565 . . . ?
C2 C1 C4 O1 0.8(3) . . . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.048

# start Validation Reply Form
_vrf_PLAT111_3c                  
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: Structure is pseudosymmetric Cm space group is suitable
;
_vrf_PLAT113_3c                  
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       C2/m Check 
RESPONSE: Structure is pseudosymmetric C2/m space group is not suitable
;
# end Validation Reply Form


####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 2225873'
loop_
_audit_author_name
_audit_author_address
'Bhupendra Mali'
;National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H29 Br O10'
_chemical_formula_sum            'C28 H29 Br O10'
_chemical_formula_weight         605.42

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

_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                   8.6985(11)
_cell_length_b                   9.1415(10)
_cell_length_c                   32.062(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.221(5)
_cell_angle_gamma                90
_cell_volume                     2542.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.66

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.678
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            48761
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         28.741
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6531
_reflns_number_gt                5758
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0152P)²+19.4909P] 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         6531
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_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_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
Br1 Br -0.12178(5) 0.33637(5) 0.62911(2) 0.01600(11) Uani 1 1 d . . . . .
O1 O 0.2498(3) 0.1193(3) 0.75085(10) 0.0169(6) Uani 1 1 d . . . . .
C1 C 0.4781(4) 0.4837(4) 0.59312(12) 0.0114(7) Uani 1 1 d . . . . .
H1 H 0.410599 0.402155 0.590102 0.014 Uiso 1 1 calc R U . . .
O2 O 0.2818(4) 0.9845(3) 0.54725(10) 0.0180(6) Uani 1 1 d . . . . .
C2 C 0.5891(5) 0.4974(5) 0.56622(12) 0.0128(7) Uani 1 1 d . . . . .
O3 O 0.3891(4) 1.1065(4) 0.62185(10) 0.0228(7) Uani 1 1 d . . . . .
C3 C 0.6996(5) 0.6215(5) 0.56895(13) 0.0135(8) Uani 1 1 d . . . . .
O4 O 0.7824(4) 0.8429(4) 0.60557(10) 0.0195(6) Uani 1 1 d . . . . .
C4 C 0.6784(4) 0.7293(5) 0.60277(12) 0.0132(8) Uani 1 1 d . . . . .
O5 O 0.4824(3) 0.3039(3) 0.73390(9) 0.0127(6) Uani 1 1 d . . . . .
C5 C 0.5478(5) 0.8304(5) 0.66302(12) 0.0138(7) Uani 1 1 d . . . . .
H5A H 0.617317 0.913979 0.658747 0.017 Uiso 1 1 calc R U . . .
H5B H 0.576383 0.788484 0.690986 0.017 Uiso 1 1 calc R U . . .
O6 O -0.0457(3) 0.1512(4) 0.70458(10) 0.0191(6) Uani 1 1 d . . . . .
C6 C 0.3782(5) 0.8858(5) 0.66136(13) 0.0157(8) Uani 1 1 d . . . . .
H6 H 0.361976 0.946683 0.686578 0.019 Uiso 1 1 calc R U . . .
O7 O 0.1793(4) 0.7313(4) 0.68555(9) 0.0181(6) Uani 1 1 d . . . . .
C7 C 0.3506(5) 0.9776(5) 0.62187(13) 0.0163(8) Uani 1 1 d . . . . .
O8 O 0.2282(4) 0.6758(4) 0.54812(9) 0.0174(6) Uani 1 1 d . . . . .
C8 C 0.2891(5) 0.9025(5) 0.58375(13) 0.0153(8) Uani 1 1 d . . . . .
O9 O 0.6165(4) 0.4045(4) 0.53463(9) 0.0177(6) Uani 1 1 d . . . . .
C9 C 0.2659(5) 0.7555(5) 0.58239(12) 0.0131(8) Uani 1 1 d . . . . .
O10 O 0.7984(4) 0.6368(4) 0.54445(10) 0.0203(7) Uani 1 1 d . . . . .
C10 C 0.1639(4) 0.5387(5) 0.61928(12) 0.0123(7) Uani 1 1 d . . . . .
H10A H 0.061599 0.584490 0.621285 0.015 Uiso 1 1 calc R U . . .
H10B H 0.163331 0.489563 0.591753 0.015 Uiso 1 1 calc R U . . .
C23 C 0.1637(6) 1.0953(6) 0.54620(17) 0.0260(10) Uani 1 1 d . . . . .
H23A H 0.177776 1.163060 0.523100 0.039 Uiso 1 1 calc R U . . .
H23B H 0.170953 1.149281 0.572688 0.039 Uiso 1 1 calc R U . . .
H23C H 0.062109 1.049012 0.542111 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1265(5) 0.7331(6) 0.51417(13) 0.0207(9) Uani 1 1 d . . . . .
H22A H 0.180627 0.808508 0.499199 0.031 Uiso 1 1 calc R U . . .
H22B H 0.035021 0.775969 0.525502 0.031 Uiso 1 1 calc R U . . .
H22C H 0.094972 0.653734 0.494861 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4663(4) 0.5057(5) 0.66979(12) 0.0118(7) Uani 1 1 d . . . . .
H15A H 0.559593 0.443342 0.671073 0.014 Uiso 1 1 calc R U . . .
H15B H 0.479525 0.577494 0.692905 0.014 Uiso 1 1 calc R U . . .
C25 C 0.5064(5) 0.2899(5) 0.52693(14) 0.0207(9) Uani 1 1 d . . . . .
H25A H 0.403494 0.332336 0.521237 0.031 Uiso 1 1 calc R U . . .
H25B H 0.506709 0.226318 0.551542 0.031 Uiso 1 1 calc R U . . .
H25C H 0.533345 0.232445 0.502715 0.031 Uiso 1 1 calc R U . . .
C28 C -0.0395(6) 0.0000(5) 0.6936(2) 0.0325(12) Uani 1 1 d . . . . .
H28A H -0.029158 -0.009106 0.663476 0.049 Uiso 1 1 calc R U . . .
H28B H -0.134370 -0.048659 0.700794 0.049 Uiso 1 1 calc R U . . .
H28C H 0.049329 -0.045903 0.708979 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1408(5) 0.1121(6) 0.78251(14) 0.0225(10) Uani 1 1 d . . . . .
H27A H 0.079839 0.202381 0.782005 0.034 Uiso 1 1 calc R U . . .
H27B H 0.196294 0.100894 0.810046 0.034 Uiso 1 1 calc R U . . .
H27C H 0.072045 0.028295 0.777023 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5847(5) 0.1884(5) 0.72291(14) 0.0186(9) Uani 1 1 d . . . . .
H26A H 0.599522 0.193420 0.692941 0.028 Uiso 1 1 calc R U . . .
H26B H 0.539736 0.093475 0.729399 0.028 Uiso 1 1 calc R U . . .
H26C H 0.684375 0.199618 0.738920 0.028 Uiso 1 1 calc R U . . .
C24 C 0.7440(6) 0.9570(5) 0.57572(16) 0.0276(11) Uani 1 1 d . . . . .
H24A H 0.746804 0.917956 0.547323 0.041 Uiso 1 1 calc R U . . .
H24B H 0.818679 1.036976 0.579768 0.041 Uiso 1 1 calc R U . . .
H24C H 0.640338 0.993932 0.579727 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3450(4) 0.3089(4) 0.70945(12) 0.0115(7) Uani 1 1 d . . . . .
C13 C 0.2224(5) 0.2198(5) 0.71942(12) 0.0131(7) Uani 1 1 d . . . . .
C12 C 0.0811(4) 0.2299(5) 0.69511(13) 0.0126(7) Uani 1 1 d . . . . .
C11 C 0.0690(4) 0.3315(5) 0.66253(12) 0.0124(7) Uani 1 1 d . . . . .
C18 C 0.4558(4) 0.5905(4) 0.62751(12) 0.0113(7) Uani 1 1 d . . . . .
C17 C 0.2868(4) 0.6586(5) 0.62140(12) 0.0126(7) Uani 1 1 d . . . . .
C16 C 0.2695(5) 0.7567(5) 0.65942(12) 0.0138(8) Uani 1 1 d . . . . .
C21 C 0.3293(4) 0.4110(4) 0.67686(12) 0.0115(7) Uani 1 1 d . . . . .
C20 C 0.1884(4) 0.4248(4) 0.65339(12) 0.0113(7) Uani 1 1 d . . . . .
C19 C 0.5687(5) 0.7160(5) 0.63002(12) 0.0121(7) 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
Br1 C11 1.908(4) . ?
O1 C13 1.371(5) . ?
O1 C27 1.441(5) . ?
C1 C2 1.347(5) . ?
C1 C18 1.496(5) . ?
C1 H1 0.9500 . ?
O2 C8 1.387(5) . ?
O2 C23 1.442(5) . ?
C2 O9 1.356(5) . ?
C2 C3 1.486(6) . ?
O3 C7 1.225(5) . ?
C3 O10 1.214(5) . ?
C3 C4 1.487(6) . ?
O4 C4 1.376(5) . ?
O4 C24 1.438(6) . ?
C4 C19 1.346(5) . ?
O5 C14 1.381(5) . ?
O5 C26 1.441(5) . ?
C5 C19 1.508(6) . ?
C5 C6 1.557(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O6 C12 1.370(5) . ?
O6 C28 1.428(6) . ?
C6 C16 1.510(6) . ?
C6 C7 1.523(6) . ?
C6 H6 1.0000 . ?
O7 C16 1.212(5) . ?
C7 C8 1.468(6) . ?
O8 C9 1.339(5) . ?
O8 C22 1.449(5) . ?
C8 C9 1.359(6) . ?
O9 C25 1.429(5) . ?
C9 C17 1.532(6) . ?
C10 C20 1.514(5) . ?
C10 C17 1.529(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C15 C21 1.504(5) . ?
C15 C18 1.558(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 C13 1.398(6) . ?
C14 C21 1.400(5) . ?
C13 C12 1.409(6) . ?
C12 C11 1.396(6) . ?
C11 C20 1.391(6) . ?
C18 C19 1.509(6) . ?
C18 C17 1.596(5) . ?
C17 C16 1.530(6) . ?
C21 C20 1.396(5) . ?

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
C13 O1 C27 117.4(3) . . ?
C2 C1 C18 123.3(4) . . ?
C2 C1 H1 118.3 . . ?
C18 C1 H1 118.3 . . ?
C8 O2 C23 112.8(3) . . ?
C1 C2 O9 126.4(4) . . ?
C1 C2 C3 121.6(4) . . ?
O9 C2 C3 111.9(3) . . ?
O10 C3 C2 122.4(4) . . ?
O10 C3 C4 121.8(4) . . ?
C2 C3 C4 115.8(3) . . ?
C4 O4 C24 112.6(3) . . ?
C19 C4 O4 121.3(4) . . ?
C19 C4 C3 123.1(4) . . ?
O4 C4 C3 115.6(3) . . ?
C14 O5 C26 114.2(3) . . ?
C19 C5 C6 111.4(3) . . ?
C19 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C19 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C12 O6 C28 114.1(4) . . ?
C16 C6 C7 109.7(4) . . ?
C16 C6 C5 109.6(3) . . ?
C7 C6 C5 107.4(3) . . ?
C16 C6 H6 110.1 . . ?
C7 C6 H6 110.1 . . ?
C5 C6 H6 110.1 . . ?
O3 C7 C8 122.2(4) . . ?
O3 C7 C6 120.3(4) . . ?
C8 C7 C6 117.4(4) . . ?
C9 O8 C22 121.3(4) . . ?
C9 C8 O2 120.6(4) . . ?
C9 C8 C7 122.2(4) . . ?
O2 C8 C7 116.2(4) . . ?
C2 O9 C25 115.8(3) . . ?
O8 C9 C8 126.2(4) . . ?
O8 C9 C17 111.3(4) . . ?
C8 C9 C17 122.5(4) . . ?
C20 C10 C17 113.6(3) . . ?
C20 C10 H10A 108.8 . . ?
C17 C10 H10A 108.8 . . ?
C20 C10 H10B 108.8 . . ?
C17 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C22 H22A 109.5 . . ?
O8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C15 C18 114.9(3) . . ?
C21 C15 H15A 108.5 . . ?
C18 C15 H15A 108.5 . . ?
C21 C15 H15B 108.5 . . ?
C18 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
O9 C25 H25A 109.5 . . ?
O9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C14 C13 119.6(3) . . ?
O5 C14 C21 118.6(3) . . ?
C13 C14 C21 121.7(4) . . ?
O1 C13 C14 117.7(4) . . ?
O1 C13 C12 123.2(4) . . ?
C14 C13 C12 119.0(4) . . ?
O6 C12 C11 119.8(4) . . ?
O6 C12 C13 121.8(4) . . ?
C11 C12 C13 118.2(4) . . ?
C20 C11 C12 123.3(4) . . ?
C20 C11 Br1 119.9(3) . . ?
C12 C11 Br1 116.8(3) . . ?
C1 C18 C19 114.6(3) . . ?
C1 C18 C15 108.3(3) . . ?
C19 C18 C15 109.6(3) . . ?
C1 C18 C17 109.4(3) . . ?
C19 C18 C17 107.5(3) . . ?
C15 C18 C17 107.2(3) . . ?
C10 C17 C16 110.3(3) . . ?
C10 C17 C9 109.7(3) . . ?
C16 C17 C9 107.4(3) . . ?
C10 C17 C18 111.1(3) . . ?
C16 C17 C18 105.9(3) . . ?
C9 C17 C18 112.2(3) . . ?
O7 C16 C6 123.8(4) . . ?
O7 C16 C17 123.0(4) . . ?
C6 C16 C17 113.2(3) . . ?
C20 C21 C14 119.7(4) . . ?
C20 C21 C15 122.8(4) . . ?
C14 C21 C15 117.5(3) . . ?
C11 C20 C21 118.1(4) . . ?
C11 C20 C10 120.4(3) . . ?
C21 C20 C10 121.5(4) . . ?
C4 C19 C5 121.4(4) . . ?
C4 C19 C18 121.6(4) . . ?
C5 C19 C18 117.0(3) . . ?

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
C18 C1 C2 O9 179.5(4) . . . . ?
C18 C1 C2 C3 0.2(6) . . . . ?
C1 C2 C3 O10 -178.6(4) . . . . ?
O9 C2 C3 O10 2.0(6) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
O9 C2 C3 C4 180.0(3) . . . . ?
C24 O4 C4 C19 -101.5(5) . . . . ?
C24 O4 C4 C3 80.7(5) . . . . ?
O10 C3 C4 C19 179.2(4) . . . . ?
C2 C3 C4 C19 1.2(6) . . . . ?
O10 C3 C4 O4 -3.0(6) . . . . ?
C2 C3 C4 O4 179.1(3) . . . . ?
C19 C5 C6 C16 48.1(4) . . . . ?
C19 C5 C6 C7 -70.9(4) . . . . ?
C16 C6 C7 O3 157.6(4) . . . . ?
C5 C6 C7 O3 -83.4(5) . . . . ?
C16 C6 C7 C8 -27.3(5) . . . . ?
C5 C6 C7 C8 91.7(4) . . . . ?
C23 O2 C8 C9 119.7(5) . . . . ?
C23 O2 C8 C7 -71.3(5) . . . . ?
O3 C7 C8 C9 170.9(4) . . . . ?
C6 C7 C8 C9 -4.0(6) . . . . ?
O3 C7 C8 O2 2.1(6) . . . . ?
C6 C7 C8 O2 -172.8(3) . . . . ?
C1 C2 O9 C25 6.8(6) . . . . ?
C3 C2 O9 C25 -173.9(4) . . . . ?
C22 O8 C9 C8 -35.8(6) . . . . ?
C22 O8 C9 C17 146.3(4) . . . . ?
O2 C8 C9 O8 -3.2(7) . . . . ?
C7 C8 C9 O8 -171.5(4) . . . . ?
O2 C8 C9 C17 174.5(3) . . . . ?
C7 C8 C9 C17 6.2(6) . . . . ?
C26 O5 C14 C13 84.4(4) . . . . ?
C26 O5 C14 C21 -99.9(4) . . . . ?
C27 O1 C13 C14 132.1(4) . . . . ?
C27 O1 C13 C12 -52.5(6) . . . . ?
O5 C14 C13 O1 -6.7(6) . . . . ?
C21 C14 C13 O1 177.7(4) . . . . ?
O5 C14 C13 C12 177.7(4) . . . . ?
C21 C14 C13 C12 2.1(6) . . . . ?
C28 O6 C12 C11 109.0(5) . . . . ?
C28 O6 C12 C13 -75.9(5) . . . . ?
O1 C13 C12 O6 8.1(6) . . . . ?
C14 C13 C12 O6 -176.6(4) . . . . ?
O1 C13 C12 C11 -176.7(4) . . . . ?
C14 C13 C12 C11 -1.4(6) . . . . ?
O6 C12 C11 C20 174.1(4) . . . . ?
C13 C12 C11 C20 -1.2(6) . . . . ?
O6 C12 C11 Br1 -7.0(5) . . . . ?
C13 C12 C11 Br1 177.7(3) . . . . ?
C2 C1 C18 C19 -0.3(6) . . . . ?
C2 C1 C18 C15 -123.0(4) . . . . ?
C2 C1 C18 C17 120.5(4) . . . . ?
C21 C15 C18 C1 -73.1(4) . . . . ?
C21 C15 C18 C19 161.2(3) . . . . ?
C21 C15 C18 C17 44.8(4) . . . . ?
C20 C10 C17 C16 -70.0(4) . . . . ?
C20 C10 C17 C9 171.9(3) . . . . ?
C20 C10 C17 C18 47.2(4) . . . . ?
O8 C9 C17 C10 -39.4(4) . . . . ?
C8 C9 C17 C10 142.6(4) . . . . ?
O8 C9 C17 C16 -159.3(3) . . . . ?
C8 C9 C17 C16 22.7(5) . . . . ?
O8 C9 C17 C18 84.6(4) . . . . ?
C8 C9 C17 C18 -93.3(5) . . . . ?
C1 C18 C17 C10 56.0(4) . . . . ?
C19 C18 C17 C10 -179.0(3) . . . . ?
C15 C18 C17 C10 -61.3(4) . . . . ?
C1 C18 C17 C16 175.8(3) . . . . ?
C19 C18 C17 C16 -59.2(4) . . . . ?
C15 C18 C17 C16 58.5(4) . . . . ?
C1 C18 C17 C9 -67.3(4) . . . . ?
C19 C18 C17 C9 57.7(4) . . . . ?
C15 C18 C17 C9 175.4(3) . . . . ?
C7 C6 C16 O7 -122.7(4) . . . . ?
C5 C6 C16 O7 119.7(4) . . . . ?
C7 C6 C16 C17 58.4(4) . . . . ?
C5 C6 C16 C17 -59.2(4) . . . . ?
C10 C17 C16 O7 6.3(5) . . . . ?
C9 C17 C16 O7 125.8(4) . . . . ?
C18 C17 C16 O7 -114.1(4) . . . . ?
C10 C17 C16 C6 -174.9(3) . . . . ?
C9 C17 C16 C6 -55.3(4) . . . . ?
C18 C17 C16 C6 64.8(4) . . . . ?
O5 C14 C21 C20 -175.9(3) . . . . ?
C13 C14 C21 C20 -0.3(6) . . . . ?
O5 C14 C21 C15 2.0(5) . . . . ?
C13 C14 C21 C15 177.6(4) . . . . ?
C18 C15 C21 C20 -15.6(6) . . . . ?
C18 C15 C21 C14 166.5(4) . . . . ?
C12 C11 C20 C21 3.0(6) . . . . ?
Br1 C11 C20 C21 -175.9(3) . . . . ?
C12 C11 C20 C10 -176.2(4) . . . . ?
Br1 C11 C20 C10 4.9(5) . . . . ?
C14 C21 C20 C11 -2.2(6) . . . . ?
C15 C21 C20 C11 180.0(4) . . . . ?
C14 C21 C20 C10 177.0(4) . . . . ?
C15 C21 C20 C10 -0.8(6) . . . . ?
C17 C10 C20 C11 163.4(4) . . . . ?
C17 C10 C20 C21 -15.8(5) . . . . ?
O4 C4 C19 C5 4.3(6) . . . . ?
C3 C4 C19 C5 -178.0(4) . . . . ?
O4 C4 C19 C18 -179.1(4) . . . . ?
C3 C4 C19 C18 -1.4(6) . . . . ?
C6 C5 C19 C4 126.6(4) . . . . ?
C6 C5 C19 C18 -50.2(5) . . . . ?
C1 C18 C19 C4 0.8(6) . . . . ?
C15 C18 C19 C4 122.8(4) . . . . ?
C17 C18 C19 C4 -121.0(4) . . . . ?
C1 C18 C19 C5 177.6(3) . . . . ?
C15 C18 C19 C5 -60.4(4) . . . . ?
C17 C18 C19 C5 55.8(4) . . . . ?

_refine_diff_density_max         2.283
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_4d
_database_code_depnum_ccdc_archive 'CCDC 2225875'
loop_
_audit_author_name
_audit_author_address
'Bhupendra Mali'
;National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H60 O20'
_chemical_formula_weight         1053.04

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

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

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

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

_cell_length_a                   12.153(2)
_cell_length_b                   12.656(2)
_cell_length_c                   16.822(3)
_cell_angle_alpha                103.366(6)
_cell_angle_beta                 102.402(6)
_cell_angle_gamma                90.075(6)
_cell_volume                     2455.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9469
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.45

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.108
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            104204
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         26.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10062
_reflns_number_gt                8643
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1132P)²+11.7284P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10062
_refine_ls_number_parameters     701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0974
_refine_ls_wR_factor_ref         0.2579
_refine_ls_wR_factor_gt          0.2482
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
O1A O 0.6804(3) 0.5157(3) 0.0958(4) 0.0584(13) Uani 1 1 d . . . . .
O1B O 0.1431(3) 0.9658(3) 0.0556(2) 0.0305(7) Uani 1 1 d . . . . .
O2A O 0.8028(3) 0.6763(3) 0.0650(2) 0.0290(7) Uani 1 1 d . . . . .
O2B O 0.4456(3) 1.1675(3) 0.0644(2) 0.0348(8) Uani 1 1 d . . . . .
C2A C 0.8393(3) 0.5201(3) 0.3723(2) 0.0150(7) Uani 1 1 d . . . . .
C2B C 0.5846(3) 1.0196(3) 0.3711(2) 0.0168(8) Uani 1 1 d . . . . .
O3A O 1.1037(3) 0.4767(2) 0.06782(19) 0.0237(6) Uani 1 1 d . . . . .
O3B O 0.5858(3) 1.0109(3) 0.1021(3) 0.0425(9) Uani 1 1 d . . . . .
C3A C 0.8046(3) 0.6099(3) 0.3399(2) 0.0159(7) Uani 1 1 d . . . . .
C3B C 0.5999(3) 1.1084(3) 0.3379(2) 0.0175(8) Uani 1 1 d . . . . .
O4A O 0.7857(3) 0.3159(2) 0.1110(2) 0.0256(7) Uani 1 1 d . . . . .
O4B O 0.4850(3) 0.8076(3) 0.1122(2) 0.0332(8) Uani 1 1 d . . . . .
O5B O 0.5214(2) 1.2340(2) 0.25728(18) 0.0198(6) Uani 1 1 d . . . . .
O6B O 0.7046(2) 1.1612(2) 0.35667(19) 0.0212(6) Uani 1 1 d . . . . .
O7B O 0.6767(2) 0.9922(2) 0.42254(18) 0.0197(6) Uani 1 1 d . . . . .
C7A C 0.8512(4) 0.6045(3) 0.0922(3) 0.0217(9) Uani 1 1 d . . . . .
C7B C 0.4116(4) 1.0948(4) 0.0903(3) 0.0267(9) Uani 1 1 d . . . . .
O8A O 1.1435(2) 0.3186(2) 0.40399(17) 0.0166(6) Uani 1 1 d . . . . .
O8B O 0.3014(2) 0.8171(2) 0.40465(17) 0.0178(6) Uani 1 1 d . . . . .
C8A C 0.7800(4) 0.5071(4) 0.0983(3) 0.0257(9) Uani 1 1 d . . . . .
C8B C 0.4862(4) 0.9997(4) 0.1009(3) 0.0271(9) Uani 1 1 d . . . . .
O9A O 1.0941(2) 0.0991(2) 0.37872(18) 0.0206(6) Uani 1 1 d . . . . .
O9B O 0.3362(2) 0.5982(2) 0.38137(18) 0.0206(6) Uani 1 1 d . . . . .
C9A C 0.8396(4) 0.4060(3) 0.1052(2) 0.0197(8) Uani 1 1 d . . . . .
C9B C 0.4295(4) 0.8976(4) 0.1044(3) 0.0231(9) Uani 1 1 d . . . . .
O10A O 0.9840(2) -0.0178(2) 0.22723(19) 0.0220(6) Uani 1 1 d . . . . .
O10B O 0.3580(2) 0.4796(2) 0.23044(19) 0.0214(6) Uani 1 1 d . . . . .
C10A C 0.9485(3) 0.3967(3) 0.0993(2) 0.0169(8) Uani 1 1 d . . . . .
C10B C 0.3157(4) 0.8883(3) 0.0968(2) 0.0199(8) Uani 1 1 d . . . . .
C13A C 1.0124(3) 0.0889(3) 0.2336(3) 0.0175(8) Uani 1 1 d . . . . .
C13B C 0.3324(3) 0.5856(3) 0.2354(3) 0.0178(8) Uani 1 1 d . . . . .
C14A C 1.0658(3) 0.1497(3) 0.3129(2) 0.0156(7) Uani 1 1 d . . . . .
C14B C 0.3266(3) 0.6478(3) 0.3152(2) 0.0162(8) Uani 1 1 d . . . . .
C15A C 1.0929(3) 0.2598(3) 0.3242(2) 0.0155(7) Uani 1 1 d . . . . .
C15B C 0.3047(3) 0.7578(3) 0.3249(2) 0.0149(7) Uani 1 1 d . . . . .
C17A C 1.0153(3) 0.4895(3) 0.0903(2) 0.0166(8) Uani 1 1 d . . . . .
C17B C 0.2444(4) 0.9789(4) 0.0839(3) 0.0231(9) Uani 1 1 d . . . . .
C18A C 0.9616(3) 0.5935(3) 0.2686(2) 0.0154(7) Uani 1 1 d . . . . .
C18B C 0.4003(3) 1.0899(3) 0.2657(2) 0.0153(7) Uani 1 1 d . . . . .
C19A C 0.9926(3) 0.5005(3) 0.2977(2) 0.0133(7) Uani 1 1 d . . . . .
C19B C 0.3875(3) 0.9970(3) 0.2956(2) 0.0147(7) Uani 1 1 d . . . . .
C20A C 1.0684(3) 0.3125(3) 0.2578(2) 0.0142(7) Uani 1 1 d . . . . .
C20B C 0.2897(3) 0.8091(3) 0.2585(2) 0.0157(7) Uani 1 1 d . . . . .
C21A C 1.0199(3) 0.2482(3) 0.1776(2) 0.0165(8) Uani 1 1 d . . . . .
C21B C 0.2910(3) 0.7443(3) 0.1785(2) 0.0175(8) Uani 1 1 d . . . . .
C22A C 0.8237(3) 0.4164(3) 0.4710(3) 0.0193(8) Uani 1 1 d . . . . .
H22A H 0.825649 0.344889 0.433578 0.029 Uiso 1 1 calc R U . . .
H22B H 0.777147 0.410610 0.510887 0.029 Uiso 1 1 calc R U . . .
H22C H 0.900517 0.442467 0.501698 0.029 Uiso 1 1 calc R U . . .
C22B C 0.6582(4) 0.9170(3) 0.4711(3) 0.0219(8) Uani 1 1 d . . . . .
H22D H 0.638819 0.844263 0.434179 0.033 Uiso 1 1 calc R U . . .
H22E H 0.596237 0.940335 0.498830 0.033 Uiso 1 1 calc R U . . .
H22F H 0.727057 0.914959 0.513474 0.033 Uiso 1 1 calc R U . . .
C23A C 0.6167(4) 0.6448(4) 0.2886(3) 0.0288(10) Uani 1 1 d . . . . .
H23A H 0.642083 0.655549 0.239359 0.043 Uiso 1 1 calc R U . . .
H23B H 0.559007 0.696217 0.300930 0.043 Uiso 1 1 calc R U . . .
H23C H 0.584828 0.570233 0.277191 0.043 Uiso 1 1 calc R U . . .
C23B C 0.7573(4) 1.1468(4) 0.2865(3) 0.0275(9) Uani 1 1 d . . . . .
H23D H 0.702136 1.156554 0.237269 0.041 Uiso 1 1 calc R U . . .
H23E H 0.785095 1.073396 0.274878 0.041 Uiso 1 1 calc R U . . .
H23F H 0.820582 1.200564 0.299589 0.041 Uiso 1 1 calc R U . . .
C24A C 0.8482(4) 0.8366(3) 0.3223(3) 0.0291(10) Uani 1 1 d . . . . .
H24A H 0.928244 0.860573 0.339613 0.044 Uiso 1 1 calc R U . . .
H24B H 0.821309 0.825645 0.370899 0.044 Uiso 1 1 calc R U . . .
H24C H 0.804714 0.892026 0.299302 0.044 Uiso 1 1 calc R U . . .
C24B C 0.5483(4) 1.3337(3) 0.3205(3) 0.0277(10) Uani 1 1 d . . . . .
H24D H 0.581185 1.387922 0.297920 0.042 Uiso 1 1 calc R U . . .
H24E H 0.602631 1.320641 0.369017 0.042 Uiso 1 1 calc R U . . .
H24F H 0.479419 1.360620 0.337789 0.042 Uiso 1 1 calc R U . . .
C25A C 0.6705(5) 0.3110(6) 0.1175(5) 0.0587(19) Uani 1 1 d . . . . .
H25A H 0.622288 0.331101 0.069172 0.088 Uiso 1 1 calc R U . . .
H25B H 0.661667 0.361760 0.169166 0.088 Uiso 1 1 calc R U . . .
H25C H 0.648553 0.236986 0.118716 0.088 Uiso 1 1 calc R U . . .
C25B C 0.6046(5) 0.8022(7) 0.1234(5) 0.063(2) Uani 1 1 d . . . . .
H25D H 0.625708 0.727952 0.125282 0.095 Uiso 1 1 calc R U . . .
H25E H 0.641568 0.852613 0.176033 0.095 Uiso 1 1 calc R U . . .
H25F H 0.628472 0.822250 0.076565 0.095 Uiso 1 1 calc R U . . .
C26A C 0.9197(4) -0.0773(4) 0.1478(3) 0.0300(10) Uani 1 1 d . . . . .
H26A H 0.855487 -0.035646 0.128858 0.045 Uiso 1 1 calc R U . . .
H26B H 0.892109 -0.147500 0.153193 0.045 Uiso 1 1 calc R U . . .
H26C H 0.967603 -0.089475 0.106796 0.045 Uiso 1 1 calc R U . . .
C26B C 0.3731(4) 0.4181(4) 0.1504(3) 0.0290(10) Uani 1 1 d . . . . .
H26D H 0.303849 0.417237 0.107779 0.044 Uiso 1 1 calc R U . . .
H26E H 0.390080 0.343349 0.153809 0.044 Uiso 1 1 calc R U . . .
H26F H 0.435763 0.451770 0.135175 0.044 Uiso 1 1 calc R U . . .
C27A C 1.0215(4) 0.1198(4) 0.4364(3) 0.0284(10) Uani 1 1 d . . . . .
H27A H 0.944325 0.093170 0.406978 0.043 Uiso 1 1 calc R U . . .
H27B H 1.022825 0.198152 0.460522 0.043 Uiso 1 1 calc R U . . .
H27C H 1.047512 0.082116 0.481238 0.043 Uiso 1 1 calc R U . . .
C27B C 0.4432(4) 0.6200(4) 0.4387(3) 0.0300(10) Uani 1 1 d . . . . .
H27D H 0.503036 0.597250 0.408575 0.045 Uiso 1 1 calc R U . . .
H27E H 0.445936 0.579671 0.482198 0.045 Uiso 1 1 calc R U . . .
H27F H 0.453995 0.698119 0.464634 0.045 Uiso 1 1 calc R U . . .
C28A C 1.2636(3) 0.3124(3) 0.4221(3) 0.0221(9) Uani 1 1 d . . . . .
H28A H 1.282735 0.236046 0.409330 0.033 Uiso 1 1 calc R U . . .
H28B H 1.294454 0.345521 0.481486 0.033 Uiso 1 1 calc R U . . .
H28C H 1.295912 0.351448 0.387714 0.033 Uiso 1 1 calc R U . . .
C28B C 0.1917(3) 0.8105(3) 0.4233(3) 0.0216(8) Uani 1 1 d . . . . .
H28D H 0.139062 0.850846 0.390203 0.032 Uiso 1 1 calc R U . . .
H28E H 0.197056 0.841926 0.483116 0.032 Uiso 1 1 calc R U . . .
H28F H 0.164315 0.734116 0.409441 0.032 Uiso 1 1 calc R U . . .
C1A C 0.9317(3) 0.4661(3) 0.3505(2) 0.0138(7) Uani 1 1 d . . . . .
H1A H 0.954603 0.404400 0.371751 0.017 Uiso 1 1 calc R U . . .
C1B C 0.4791(3) 0.9648(3) 0.3493(2) 0.0157(7) Uani 1 1 d . . . . .
H1B H 0.468935 0.903827 0.371491 0.019 Uiso 1 1 calc R U . . .
C4A C 0.8682(3) 0.6469(3) 0.2913(2) 0.0147(7) Uani 1 1 d . . . . .
C4B C 0.5078(3) 1.1444(3) 0.2883(2) 0.0167(8) Uani 1 1 d . . . . .
O5A O 0.7766(2) 0.4914(2) 0.42279(18) 0.0194(6) Uani 1 1 d . . . . .
C5A C 1.0227(3) 0.6419(3) 0.2148(2) 0.0164(8) Uani 1 1 d . . . . .
H5AA H 1.103185 0.625133 0.228138 0.020 Uiso 1 1 calc R U . . .
H5AB H 1.019006 0.721923 0.230456 0.020 Uiso 1 1 calc R U . . .
C5B C 0.3070(3) 1.1344(3) 0.2097(3) 0.0190(8) Uani 1 1 d . . . . .
H5BA H 0.317175 1.214735 0.224868 0.023 Uiso 1 1 calc R U . . .
H5BB H 0.234173 1.115302 0.221700 0.023 Uiso 1 1 calc R U . . .
O6A O 0.7105(2) 0.6627(2) 0.35897(18) 0.0207(6) Uani 1 1 d . . . . .
C6A C 0.9769(3) 0.6019(3) 0.1179(3) 0.0187(8) Uani 1 1 d . . . . .
H6A H 1.011458 0.650976 0.090010 0.022 Uiso 1 1 calc R U . . .
C6B C 0.2988(4) 1.0935(4) 0.1125(3) 0.0221(8) Uani 1 1 d . . . . .
H6B H 0.249299 1.142040 0.082995 0.026 Uiso 1 1 calc R U . . .
O7A O 0.8340(2) 0.7367(2) 0.25987(18) 0.0190(6) Uani 1 1 d . . . . .
C11A C 1.0052(4) 0.2906(3) 0.0978(3) 0.0196(8) Uani 1 1 d . . . . .
H11A H 1.080655 0.299238 0.086019 0.024 Uiso 1 1 calc R U . . .
H11B H 0.960822 0.234561 0.050536 0.024 Uiso 1 1 calc R U . . .
C11B C 0.2587(4) 0.7838(3) 0.0986(3) 0.0236(9) Uani 1 1 d . . . . .
H11C H 0.274317 0.726126 0.052112 0.028 Uiso 1 1 calc R U . . .
H11D H 0.176277 0.792450 0.086868 0.028 Uiso 1 1 calc R U . . .
C12A C 0.9921(3) 0.1384(3) 0.1665(2) 0.0171(8) Uani 1 1 d . . . . .
H12A H 0.958497 0.096289 0.112033 0.021 Uiso 1 1 calc R U . . .
C12B C 0.3145(3) 0.6348(3) 0.1683(3) 0.0192(8) Uani 1 1 d . . . . .
H12B H 0.318304 0.593032 0.114363 0.023 Uiso 1 1 calc R U . . .
C16A C 1.0921(3) 0.4346(3) 0.2766(2) 0.0145(7) Uani 1 1 d . . . . .
H16A H 1.112401 0.453159 0.227305 0.017 Uiso 1 1 calc R U . . .
H16B H 1.157959 0.455681 0.324272 0.017 Uiso 1 1 calc R U . . .
C16B C 0.2749(3) 0.9309(3) 0.2748(2) 0.0157(7) Uani 1 1 d . . . . .
H16C H 0.236747 0.953037 0.322060 0.019 Uiso 1 1 calc R U . . .
H16D H 0.225737 0.947513 0.224653 0.019 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
O1A C8A 1.207(6) . ?
O1B C17B 1.216(5) . ?
O2A C7A 1.208(5) . ?
O2B C7B 1.212(6) . ?
C2A O5A 1.362(5) . ?
C2A C1A 1.388(5) . ?
C2A C3A 1.399(5) . ?
C2B O7B 1.359(5) . ?
C2B C1B 1.392(6) . ?
C2B C3B 1.394(6) . ?
O3A C17A 1.213(5) . ?
O3B C8B 1.214(6) . ?
C3A O6A 1.385(4) . ?
C3A C4A 1.389(5) . ?
C3B O6B 1.375(5) . ?
C3B C4B 1.390(6) . ?
O4A C9A 1.348(5) . ?
O4A C25A 1.430(6) . ?
O4B C9B 1.343(5) . ?
O4B C25B 1.428(7) . ?
O5B C4B 1.377(5) . ?
O5B C24B 1.435(5) . ?
O6B C23B 1.435(5) . ?
O7B C22B 1.436(5) . ?
C7A C6A 1.498(6) . ?
C7A C8A 1.541(6) . ?
C7B C6B 1.497(6) . ?
C7B C8B 1.528(7) . ?
O8A C15A 1.384(5) . ?
O8A C28A 1.433(5) . ?
O8B C15B 1.386(5) . ?
O8B C28B 1.441(5) . ?
C8A C9A 1.486(6) . ?
C8B C9B 1.483(6) . ?
O9A C14A 1.386(5) . ?
O9A C27A 1.428(5) . ?
O9B C14B 1.383(5) . ?
O9B C27B 1.426(5) . ?
C9A C10A 1.351(6) . ?
C9B C10B 1.363(6) . ?
O10A C13A 1.368(5) . ?
O10A C26A 1.431(6) . ?
O10B C13B 1.366(5) . ?
O10B C26B 1.440(5) . ?
C10A C17A 1.481(5) . ?
C10A C11A 1.507(5) . ?
C10B C17B 1.467(6) . ?
C10B C11B 1.501(6) . ?
C13A C12A 1.392(6) . ?
C13A C14A 1.394(6) . ?
C13B C12B 1.389(6) . ?
C13B C14B 1.406(6) . ?
C14A C15A 1.391(5) . ?
C14B C15B 1.396(5) . ?
C15A C20A 1.410(5) . ?
C15B C20B 1.397(5) . ?
C17A C6A 1.499(5) . ?
C17B C6B 1.520(6) . ?
C18A C19A 1.398(5) . ?
C18A C4A 1.400(5) . ?
C18A C5A 1.513(5) . ?
C18B C19B 1.402(5) . ?
C18B C4B 1.411(5) . ?
C18B C5B 1.509(5) . ?
C19A C1A 1.409(5) . ?
C19A C16A 1.529(5) . ?
C19B C1B 1.400(5) . ?
C19B C16B 1.534(5) . ?
C20A C21A 1.407(5) . ?
C20A C16A 1.517(5) . ?
C20B C21B 1.408(6) . ?
C20B C16B 1.520(5) . ?
C21A C12A 1.390(5) . ?
C21A C11A 1.534(5) . ?
C21B C12B 1.393(6) . ?
C21B C11B 1.517(6) . ?
C22A O5A 1.429(5) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23A O6A 1.432(5) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24A O7A 1.428(5) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C1A H1A 0.9500 . ?
C1B H1B 0.9500 . ?
C4A O7A 1.389(4) . ?
C5A C6A 1.565(5) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5B C6B 1.579(6) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6A H6A 1.0000 . ?
C6B H6B 1.0000 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12A H12A 0.9500 . ?
C12B H12B 0.9500 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?

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
O5A C2A C1A 124.9(3) . . ?
O5A C2A C3A 116.1(3) . . ?
C1A C2A C3A 119.1(3) . . ?
O7B C2B C1B 124.6(4) . . ?
O7B C2B C3B 116.2(3) . . ?
C1B C2B C3B 119.1(4) . . ?
O6A C3A C4A 121.2(3) . . ?
O6A C3A C2A 119.8(3) . . ?
C4A C3A C2A 119.0(3) . . ?
O6B C3B C4B 121.0(4) . . ?
O6B C3B C2B 119.8(3) . . ?
C4B C3B C2B 119.2(4) . . ?
C9A O4A C25A 123.7(4) . . ?
C9B O4B C25B 123.9(5) . . ?
C4B O5B C24B 113.9(3) . . ?
C3B O6B C23B 113.7(3) . . ?
C2B O7B C22B 117.1(3) . . ?
O2A C7A C6A 124.2(4) . . ?
O2A C7A C8A 118.3(4) . . ?
C6A C7A C8A 117.5(3) . . ?
O2B C7B C6B 122.8(4) . . ?
O2B C7B C8B 119.2(4) . . ?
C6B C7B C8B 118.0(4) . . ?
C15A O8A C28A 112.4(3) . . ?
C15B O8B C28B 112.8(3) . . ?
O1A C8A C9A 124.0(4) . . ?
O1A C8A C7A 119.3(4) . . ?
C9A C8A C7A 116.7(4) . . ?
O3B C8B C9B 124.6(4) . . ?
O3B C8B C7B 118.4(4) . . ?
C9B C8B C7B 116.9(4) . . ?
C14A O9A C27A 114.4(3) . . ?
C14B O9B C27B 113.5(3) . . ?
O4A C9A C10A 116.2(4) . . ?
O4A C9A C8A 121.8(4) . . ?
C10A C9A C8A 121.8(4) . . ?
O4B C9B C10B 115.5(4) . . ?
O4B C9B C8B 122.9(4) . . ?
C10B C9B C8B 121.6(4) . . ?
C13A O10A C26A 116.6(3) . . ?
C13B O10B C26B 116.4(3) . . ?
C9A C10A C17A 121.0(4) . . ?
C9A C10A C11A 121.5(4) . . ?
C17A C10A C11A 117.4(3) . . ?
C9B C10B C17B 121.1(4) . . ?
C9B C10B C11B 121.2(4) . . ?
C17B C10B C11B 117.7(4) . . ?
O10A C13A C12A 124.0(4) . . ?
O10A C13A C14A 116.7(4) . . ?
C12A C13A C14A 119.3(3) . . ?
O10B C13B C12B 124.6(4) . . ?
O10B C13B C14B 116.3(4) . . ?
C12B C13B C14B 119.1(4) . . ?
O9A C14A C15A 120.9(3) . . ?
O9A C14A C13A 119.6(3) . . ?
C15A C14A C13A 119.5(3) . . ?
O9B C14B C15B 121.1(3) . . ?
O9B C14B C13B 119.8(3) . . ?
C15B C14B C13B 119.0(4) . . ?
O8A C15A C14A 118.2(3) . . ?
O8A C15A C20A 119.7(3) . . ?
C14A C15A C20A 122.1(3) . . ?
O8B C15B C14B 117.5(3) . . ?
O8B C15B C20B 120.0(3) . . ?
C14B C15B C20B 122.5(4) . . ?
O3A C17A C10A 121.4(4) . . ?
O3A C17A C6A 120.2(4) . . ?
C10A C17A C6A 118.2(3) . . ?
O1B C17B C10B 122.3(4) . . ?
O1B C17B C6B 119.5(4) . . ?
C10B C17B C6B 118.1(4) . . ?
C19A C18A C4A 118.1(3) . . ?
C19A C18A C5A 124.7(3) . . ?
C4A C18A C5A 117.2(3) . . ?
C19B C18B C4B 117.9(3) . . ?
C19B C18B C5B 124.3(3) . . ?
C4B C18B C5B 117.8(3) . . ?
C18A C19A C1A 119.3(3) . . ?
C18A C19A C16A 123.1(3) . . ?
C1A C19A C16A 117.6(3) . . ?
C1B C19B C18B 119.5(3) . . ?
C1B C19B C16B 117.9(3) . . ?
C18B C19B C16B 122.5(3) . . ?
C21A C20A C15A 117.3(3) . . ?
C21A C20A C16A 123.8(3) . . ?
C15A C20A C16A 118.9(3) . . ?
C15B C20B C21B 117.5(3) . . ?
C15B C20B C16B 119.7(3) . . ?
C21B C20B C16B 122.8(3) . . ?
C12A C21A C20A 120.5(4) . . ?
C12A C21A C11A 116.4(3) . . ?
C20A C21A C11A 122.9(3) . . ?
C12B C21B C20B 120.4(4) . . ?
C12B C21B C11B 115.8(4) . . ?
C20B C21B C11B 123.7(4) . . ?
O5A C22A H22A 109.5 . . ?
O5A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
O5A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O7B C22B H22D 109.5 . . ?
O7B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
O7B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O6A C23A H23A 109.5 . . ?
O6A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
O6A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O6B C23B H23D 109.5 . . ?
O6B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
O6B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O7A C24A H24A 109.5 . . ?
O7A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
O7A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O5B C24B H24D 109.5 . . ?
O5B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
O5B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O4A C25A H25A 109.5 . . ?
O4A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
O4A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O4B C25B H25D 109.5 . . ?
O4B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
O4B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O10A C26A H26A 109.5 . . ?
O10A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
O10A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O10B C26B H26D 109.5 . . ?
O10B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
O10B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
O9A C27A H27A 109.5 . . ?
O9A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
O9A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
O9B C27B H27D 109.5 . . ?
O9B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
O9B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O8A C28A H28A 109.5 . . ?
O8A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
O8A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
O8B C28B H28D 109.5 . . ?
O8B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
O8B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C2A C1A C19A 121.7(3) . . ?
C2A C1A H1A 119.1 . . ?
C19A C1A H1A 119.1 . . ?
C2B C1B C19B 121.8(4) . . ?
C2B C1B H1B 119.1 . . ?
C19B C1B H1B 119.1 . . ?
O7A C4A C3A 118.8(3) . . ?
O7A C4A C18A 118.5(3) . . ?
C3A C4A C18A 122.7(3) . . ?
O5B C4B C3B 119.7(3) . . ?
O5B C4B C18B 118.0(3) . . ?
C3B C4B C18B 122.3(4) . . ?
C2A O5A C22A 116.9(3) . . ?
C18A C5A C6A 115.8(3) . . ?
C18A C5A H5AA 108.3 . . ?
C6A C5A H5AA 108.3 . . ?
C18A C5A H5AB 108.3 . . ?
C6A C5A H5AB 108.3 . . ?
H5AA C5A H5AB 107.4 . . ?
C18B C5B C6B 115.9(3) . . ?
C18B C5B H5BA 108.3 . . ?
C6B C5B H5BA 108.3 . . ?
C18B C5B H5BB 108.3 . . ?
C6B C5B H5BB 108.3 . . ?
H5BA C5B H5BB 107.4 . . ?
C3A O6A C23A 112.6(3) . . ?
C7A C6A C17A 111.1(3) . . ?
C7A C6A C5A 112.9(3) . . ?
C17A C6A C5A 108.2(3) . . ?
C7A C6A H6A 108.2 . . ?
C17A C6A H6A 108.2 . . ?
C5A C6A H6A 108.2 . . ?
C7B C6B C17B 110.2(4) . . ?
C7B C6B C5B 112.5(3) . . ?
C17B C6B C5B 108.3(3) . . ?
C7B C6B H6B 108.6 . . ?
C17B C6B H6B 108.6 . . ?
C5B C6B H6B 108.6 . . ?
C4A O7A C24A 113.9(3) . . ?
C10A C11A C21A 116.4(3) . . ?
C10A C11A H11A 108.2 . . ?
C21A C11A H11A 108.2 . . ?
C10A C11A H11B 108.2 . . ?
C21A C11A H11B 108.2 . . ?
H11A C11A H11B 107.3 . . ?
C10B C11B C21B 117.3(3) . . ?
C10B C11B H11C 108.0 . . ?
C21B C11B H11C 108.0 . . ?
C10B C11B H11D 108.0 . . ?
C21B C11B H11D 108.0 . . ?
H11C C11B H11D 107.2 . . ?
C21A C12A C13A 121.3(4) . . ?
C21A C12A H12A 119.4 . . ?
C13A C12A H12A 119.4 . . ?
C13B C12B C21B 121.4(4) . . ?
C13B C12B H12B 119.3 . . ?
C21B C12B H12B 119.3 . . ?
C20A C16A C19A 113.6(3) . . ?
C20A C16A H16A 108.9 . . ?
C19A C16A H16A 108.9 . . ?
C20A C16A H16B 108.9 . . ?
C19A C16A H16B 108.9 . . ?
H16A C16A H16B 107.7 . . ?
C20B C16B C19B 112.5(3) . . ?
C20B C16B H16C 109.1 . . ?
C19B C16B H16C 109.1 . . ?
C20B C16B H16D 109.1 . . ?
C19B C16B H16D 109.1 . . ?
H16C C16B H16D 107.8 . . ?

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
O5A C2A C3A O6A -1.0(5) . . . . ?
C1A C2A C3A O6A 178.1(3) . . . . ?
O5A C2A C3A C4A 176.8(3) . . . . ?
C1A C2A C3A C4A -4.1(6) . . . . ?
O7B C2B C3B O6B 1.3(5) . . . . ?
C1B C2B C3B O6B -177.9(3) . . . . ?
O7B C2B C3B C4B -176.7(3) . . . . ?
C1B C2B C3B C4B 4.2(6) . . . . ?
C4B C3B O6B C23B -70.7(5) . . . . ?
C2B C3B O6B C23B 111.4(4) . . . . ?
C1B C2B O7B C22B -13.7(5) . . . . ?
C3B C2B O7B C22B 167.2(3) . . . . ?
O2A C7A C8A O1A -17.8(7) . . . . ?
C6A C7A C8A O1A 164.3(5) . . . . ?
O2A C7A C8A C9A 160.9(4) . . . . ?
C6A C7A C8A C9A -17.1(5) . . . . ?
O2B C7B C8B O3B 16.9(6) . . . . ?
C6B C7B C8B O3B -163.1(4) . . . . ?
O2B C7B C8B C9B -159.9(4) . . . . ?
C6B C7B C8B C9B 20.0(6) . . . . ?
C25A O4A C9A C10A -179.9(5) . . . . ?
C25A O4A C9A C8A -4.9(7) . . . . ?
O1A C8A C9A O4A -1.5(7) . . . . ?
C7A C8A C9A O4A 179.9(4) . . . . ?
O1A C8A C9A C10A 173.2(5) . . . . ?
C7A C8A C9A C10A -5.3(6) . . . . ?
C25B O4B C9B C10B -178.0(5) . . . . ?
C25B O4B C9B C8B 4.1(7) . . . . ?
O3B C8B C9B O4B 2.4(7) . . . . ?
C7B C8B C9B O4B 179.0(4) . . . . ?
O3B C8B C9B C10B -175.3(4) . . . . ?
C7B C8B C9B C10B 1.3(6) . . . . ?
O4A C9A C10A C17A 178.3(3) . . . . ?
C8A C9A C10A C17A 3.2(6) . . . . ?
O4A C9A C10A C11A 1.2(6) . . . . ?
C8A C9A C10A C11A -173.9(4) . . . . ?
O4B C9B C10B C17B -177.2(4) . . . . ?
C8B C9B C10B C17B 0.7(6) . . . . ?
O4B C9B C10B C11B 0.8(6) . . . . ?
C8B C9B C10B C11B 178.7(4) . . . . ?
C26A O10A C13A C12A -6.3(6) . . . . ?
C26A O10A C13A C14A 174.2(4) . . . . ?
C26B O10B C13B C12B 3.6(6) . . . . ?
C26B O10B C13B C14B -175.1(4) . . . . ?
C27A O9A C14A C15A 77.9(5) . . . . ?
C27A O9A C14A C13A -104.0(4) . . . . ?
O10A C13A C14A O9A 4.4(5) . . . . ?
C12A C13A C14A O9A -175.1(3) . . . . ?
O10A C13A C14A C15A -177.5(3) . . . . ?
C12A C13A C14A C15A 3.0(6) . . . . ?
C27B O9B C14B C15B -79.2(5) . . . . ?
C27B O9B C14B C13B 104.5(4) . . . . ?
O10B C13B C14B O9B -5.9(5) . . . . ?
C12B C13B C14B O9B 175.4(3) . . . . ?
O10B C13B C14B C15B 177.8(3) . . . . ?
C12B C13B C14B C15B -1.0(5) . . . . ?
C28A O8A C15A C14A 86.2(4) . . . . ?
C28A O8A C15A C20A -95.1(4) . . . . ?
O9A C14A C15A O8A -3.4(5) . . . . ?
C13A C14A C15A O8A 178.5(3) . . . . ?
O9A C14A C15A C20A 177.9(3) . . . . ?
C13A C14A C15A C20A -0.2(6) . . . . ?
C28B O8B C15B C14B -86.5(4) . . . . ?
C28B O8B C15B C20B 95.3(4) . . . . ?
O9B C14B C15B O8B 4.7(5) . . . . ?
C13B C14B C15B O8B -179.0(3) . . . . ?
O9B C14B C15B C20B -177.2(3) . . . . ?
C13B C14B C15B C20B -0.8(6) . . . . ?
C9A C10A C17A O3A -164.5(4) . . . . ?
C11A C10A C17A O3A 12.7(5) . . . . ?
C9A C10A C17A C6A 21.6(5) . . . . ?
C11A C10A C17A C6A -161.2(3) . . . . ?
C9B C10B C17B O1B 160.3(4) . . . . ?
C11B C10B C17B O1B -17.8(6) . . . . ?
C9B C10B C17B C6B -23.7(6) . . . . ?
C11B C10B C17B C6B 158.2(4) . . . . ?
C4A C18A C19A C1A -2.1(5) . . . . ?
C5A C18A C19A C1A 177.3(3) . . . . ?
C4A C18A C19A C16A 179.4(3) . . . . ?
C5A C18A C19A C16A -1.3(6) . . . . ?
C4B C18B C19B C1B 2.9(5) . . . . ?
C5B C18B C19B C1B -178.1(3) . . . . ?
C4B C18B C19B C16B -179.7(3) . . . . ?
C5B C18B C19B C16B -0.7(6) . . . . ?
O8A C15A C20A C21A 178.2(3) . . . . ?
C14A C15A C20A C21A -3.1(5) . . . . ?
O8A C15A C20A C16A -3.5(5) . . . . ?
C14A C15A C20A C16A 175.2(3) . . . . ?
O8B C15B C20B C21B -178.3(3) . . . . ?
C14B C15B C20B C21B 3.5(5) . . . . ?
O8B C15B C20B C16B 2.7(5) . . . . ?
C14B C15B C20B C16B -175.4(3) . . . . ?
C15A C20A C21A C12A 3.5(5) . . . . ?
C16A C20A C21A C12A -174.6(3) . . . . ?
C15A C20A C21A C11A -170.6(3) . . . . ?
C16A C20A C21A C11A 11.3(6) . . . . ?
C15B C20B C21B C12B -4.5(5) . . . . ?
C16B C20B C21B C12B 174.5(4) . . . . ?
C15B C20B C21B C11B 170.5(4) . . . . ?
C16B C20B C21B C11B -10.5(6) . . . . ?
O5A C2A C1A C19A 179.9(3) . . . . ?
C3A C2A C1A C19A 1.0(6) . . . . ?
C18A C19A C1A C2A 2.2(5) . . . . ?
C16A C19A C1A C2A -179.2(3) . . . . ?
O7B C2B C1B C19B -179.8(3) . . . . ?
C3B C2B C1B C19B -0.7(6) . . . . ?
C18B C19B C1B C2B -2.9(6) . . . . ?
C16B C19B C1B C2B 179.5(3) . . . . ?
O6A C3A C4A O7A -1.7(6) . . . . ?
C2A C3A C4A O7A -179.5(3) . . . . ?
O6A C3A C4A C18A -177.9(3) . . . . ?
C2A C3A C4A C18A 4.3(6) . . . . ?
C19A C18A C4A O7A -177.4(3) . . . . ?
C5A C18A C4A O7A 3.2(5) . . . . ?
C19A C18A C4A C3A -1.1(6) . . . . ?
C5A C18A C4A C3A 179.4(3) . . . . ?
C24B O5B C4B C3B -66.5(5) . . . . ?
C24B O5B C4B C18B 115.7(4) . . . . ?
O6B C3B C4B O5B 0.2(6) . . . . ?
C2B C3B C4B O5B 178.1(3) . . . . ?
O6B C3B C4B C18B 177.8(3) . . . . ?
C2B C3B C4B C18B -4.2(6) . . . . ?
C19B C18B C4B O5B 178.4(3) . . . . ?
C5B C18B C4B O5B -0.7(5) . . . . ?
C19B C18B C4B C3B 0.7(6) . . . . ?
C5B C18B C4B C3B -178.4(4) . . . . ?
C1A C2A O5A C22A 14.5(5) . . . . ?
C3A C2A O5A C22A -166.5(3) . . . . ?
C19A C18A C5A C6A 92.4(4) . . . . ?
C4A C18A C5A C6A -88.3(4) . . . . ?
C19B C18B C5B C6B -92.9(5) . . . . ?
C4B C18B C5B C6B 86.1(4) . . . . ?
C4A C3A O6A C23A 73.0(5) . . . . ?
C2A C3A O6A C23A -109.2(4) . . . . ?
O2A C7A C6A C17A -139.0(4) . . . . ?
C8A C7A C6A C17A 38.8(5) . . . . ?
O2A C7A C6A C5A 99.2(5) . . . . ?
C8A C7A C6A C5A -83.0(4) . . . . ?
O3A C17A C6A C7A 144.5(4) . . . . ?
C10A C17A C6A C7A -41.5(5) . . . . ?
O3A C17A C6A C5A -91.0(4) . . . . ?
C10A C17A C6A C5A 83.0(4) . . . . ?
C18A C5A C6A C7A 47.7(4) . . . . ?
C18A C5A C6A C17A -75.7(4) . . . . ?
O2B C7B C6B C17B 140.2(4) . . . . ?
C8B C7B C6B C17B -39.7(5) . . . . ?
O2B C7B C6B C5B -98.9(5) . . . . ?
C8B C7B C6B C5B 81.2(5) . . . . ?
O1B C17B C6B C7B -142.0(4) . . . . ?
C10B C17B C6B C7B 41.9(5) . . . . ?
O1B C17B C6B C5B 94.6(5) . . . . ?
C10B C17B C6B C5B -81.5(4) . . . . ?
C18B C5B C6B C7B -44.8(5) . . . . ?
C18B C5B C6B C17B 77.2(4) . . . . ?
C3A C4A O7A C24A 70.1(5) . . . . ?
C18A C4A O7A C24A -113.5(4) . . . . ?
C9A C10A C11A C21A -65.2(5) . . . . ?
C17A C10A C11A C21A 117.6(4) . . . . ?
C12A C21A C11A C10A 134.8(4) . . . . ?
C20A C21A C11A C10A -50.9(5) . . . . ?
C9B C10B C11B C21B 63.0(5) . . . . ?
C17B C10B C11B C21B -118.9(4) . . . . ?
C12B C21B C11B C10B -132.9(4) . . . . ?
C20B C21B C11B C10B 51.9(6) . . . . ?
C20A C21A C12A C13A -0.8(6) . . . . ?
C11A C21A C12A C13A 173.7(3) . . . . ?
O10A C13A C12A C21A 178.0(4) . . . . ?
C14A C13A C12A C21A -2.5(6) . . . . ?
O10B C13B C12B C21B -178.6(4) . . . . ?
C14B C13B C12B C21B 0.0(6) . . . . ?
C20B C21B C12B C13B 2.8(6) . . . . ?
C11B C21B C12B C13B -172.6(4) . . . . ?
C21A C20A C16A C19A 88.1(4) . . . . ?
C15A C20A C16A C19A -90.0(4) . . . . ?
C18A C19A C16A C20A -139.4(4) . . . . ?
C1A C19A C16A C20A 42.1(5) . . . . ?
C15B C20B C16B C19B 90.1(4) . . . . ?
C21B C20B C16B C19B -88.9(4) . . . . ?
C1B C19B C16B C20B -41.9(5) . . . . ?
C18B C19B C16B C20B 140.6(4) . . . . ?

_refine_diff_density_max         1.285
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.121

# start Validation Reply Form
_vrf_PLAT097_4d                  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.28 eA-3  
RESPONSE: Poor diffraction from diffuse solvent tend to affect primarily
 the strong reflections at low diffraction angle
;
# end Validation Reply Form

####################################################################### 
# 
# 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_4e
_database_code_depnum_ccdc_archive 'CCDC 2225874'
loop_
_audit_author_name
_audit_author_address
'Bhupendra Mali'
;National Chemical Laboratory, Pune
India
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 O11'
_chemical_formula_sum            'C2.24 H2.40 N0 O0.88'
_chemical_formula_weight         43.40

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   10.229(2)
_cell_length_b                   12.381(3)
_cell_length_c                   20.060(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.934(7)
_cell_angle_gamma                90
_cell_volume                     2509.7(9)
_cell_formula_units_Z            50
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9786
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      30.52

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.111
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            150943
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.602
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7679
_reflns_number_gt                6998
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+0.9540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0037(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7679
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_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
C1 C 0.81563(8) 0.24293(7) 0.41342(4) 0.01098(15) Uani 1 1 d . . . . .
H1 H 0.759182 0.203991 0.379683 0.013 Uiso 1 1 calc R U . . .
O2 O 1.06921(6) 0.40812(5) 0.56564(3) 0.01470(13) Uani 1 1 d . . . . .
C2 C 0.94553(8) 0.21921(7) 0.42357(4) 0.01135(15) Uani 1 1 d . . . . .
O3 O 1.00720(6) 0.14374(5) 0.39069(3) 0.01421(13) Uani 1 1 d . . . . .
C3 C 1.04011(8) 0.27760(7) 0.47462(4) 0.01275(15) Uani 1 1 d . . . . .
O4 O 0.71003(6) 0.09356(5) 0.50422(3) 0.01365(13) Uani 1 1 d . . . . .
C4 C 0.98218(8) 0.35675(7) 0.51672(4) 0.01128(15) Uani 1 1 d . . . . .
O5 O 0.82334(6) 0.13448(6) 0.64440(3) 0.01578(13) Uani 1 1 d . . . . .
C5 C 0.79776(8) 0.46057(7) 0.55256(4) 0.01286(15) Uani 1 1 d . . . . .
H5A H 0.763794 0.524973 0.526144 0.015 Uiso 1 1 calc R U . . .
H5B H 0.869065 0.484287 0.588722 0.015 Uiso 1 1 calc R U . . .
O6 O 0.78961(8) 0.33727(7) 0.68990(4) 0.02292(16) Uani 1 1 d . . . . .
C6 C 0.68408(8) 0.40807(7) 0.58454(4) 0.01285(15) Uani 1 1 d . . . . .
H6 H 0.641695 0.463121 0.610754 0.015 Uiso 1 1 calc R U . . .
O7 O 0.42803(6) 0.17924(5) 0.46566(3) 0.01432(13) Uani 1 1 d . . . . .
H7 H 0.3763(12) 0.2302(9) 0.4772(7) 0.021 Uiso 1 1 calc R U . . .
C7 C 0.74426(8) 0.31762(8) 0.63109(4) 0.01419(16) Uani 1 1 d . . . . .
O8 O 0.46791(6) 0.38761(5) 0.51975(3) 0.01515(13) Uani 1 1 d . . . . .
C8 C 0.75231(8) 0.20926(7) 0.60250(4) 0.01265(15) Uani 1 1 d . . . . .
O9 O 0.60161(6) 0.52809(5) 0.28448(3) 0.01337(12) Uani 1 1 d . . . . .
C9 C 0.70375(8) 0.18741(7) 0.53660(4) 0.01071(15) Uani 1 1 d . . . . .
O10 O 0.36460(7) 0.48715(6) 0.20385(3) 0.01649(13) Uani 1 1 d . . . . .
C10 C 0.52975(8) 0.22630(7) 0.43478(4) 0.01024(14) Uani 1 1 d . . . . .
H10 H 0.571573 0.165612 0.412831 0.012 Uiso 1 1 calc R U . . .
O11 O 0.19064(6) 0.34551(6) 0.24503(3) 0.01756(14) Uani 1 1 d . . . . .
C11 C 0.35269(8) 0.29264(7) 0.34238(4) 0.01224(15) Uani 1 1 d . . . . .
H11 H 0.294191 0.241313 0.357000 0.015 Uiso 1 1 calc R U . . .
C12 C 0.31125(8) 0.35455(7) 0.28482(4) 0.01286(15) Uani 1 1 d . . . . .
C13 C 0.39829(8) 0.42931(7) 0.26270(4) 0.01237(15) Uani 1 1 d . . . . .
C14 C 0.52001(8) 0.44805(7) 0.30254(4) 0.01075(15) Uani 1 1 d . . . . .
C15 C 0.69339(8) 0.41660(7) 0.40263(4) 0.01092(14) Uani 1 1 d . . . . .
H15A H 0.679917 0.482592 0.428595 0.013 Uiso 1 1 calc R U . . .
H15B H 0.757464 0.434477 0.372039 0.013 Uiso 1 1 calc R U . . .
C16 C 0.58356(8) 0.36134(7) 0.52962(4) 0.01103(15) Uani 1 1 d . . . . .
C17 C 0.64030(8) 0.27465(7) 0.48794(4) 0.00925(14) Uani 1 1 d . . . . .
C18 C 0.75500(8) 0.32797(7) 0.45275(4) 0.00945(14) Uani 1 1 d . . . . .
C19 C 0.85265(8) 0.38135(7) 0.50724(4) 0.01026(14) Uani 1 1 d . . . . .
C20 C 0.48036(8) 0.30588(7) 0.37874(4) 0.01018(14) Uani 1 1 d . . . . .
C21 C 0.56364(8) 0.38636(7) 0.36047(4) 0.00988(14) Uani 1 1 d . . . . .
C22 C 0.79925(10) 0.00755(8) 0.53106(5) 0.01875(18) Uani 1 1 d . . . . .
H22A H 0.802814 -0.047193 0.496099 0.028 Uiso 1 1 calc R U . . .
H22B H 0.767233 -0.025559 0.569863 0.028 Uiso 1 1 calc R U . . .
H22C H 0.887962 0.037283 0.545342 0.028 Uiso 1 1 calc R U . . .
C23 C 0.75069(11) 0.08561(10) 0.69218(5) 0.0249(2) Uani 1 1 d . . . . .
H23A H 0.681944 0.038353 0.668390 0.037 Uiso 1 1 calc R U . . .
H23B H 0.709417 0.142094 0.716097 0.037 Uiso 1 1 calc R U . . .
H23C H 0.811095 0.042999 0.724701 0.037 Uiso 1 1 calc R U . . .
C24 C 1.11594(13) 0.33986(10) 0.62210(6) 0.0312(3) Uani 1 1 d . . . . .
H24A H 1.171759 0.282638 0.607851 0.047 Uiso 1 1 calc R U . . .
H24B H 1.040276 0.307421 0.639197 0.047 Uiso 1 1 calc R U . . .
H24C H 1.167718 0.382898 0.657839 0.047 Uiso 1 1 calc R U . . .
C25 C 0.92347(9) 0.07456(8) 0.34518(5) 0.01851(18) Uani 1 1 d . . . . .
H25A H 0.876570 0.117612 0.307959 0.028 Uiso 1 1 calc R U . . .
H25B H 0.859095 0.039101 0.369334 0.028 Uiso 1 1 calc R U . . .
H25C H 0.977558 0.019706 0.327139 0.028 Uiso 1 1 calc R U . . .
C26 C 0.55177(10) 0.63505(7) 0.29316(5) 0.01848(18) Uani 1 1 d . . . . .
H26A H 0.610714 0.688382 0.277298 0.028 Uiso 1 1 calc R U . . .
H26B H 0.547753 0.647544 0.341038 0.028 Uiso 1 1 calc R U . . .
H26C H 0.462892 0.642051 0.267046 0.028 Uiso 1 1 calc R U . . .
C27 C 0.37474(10) 0.42438(9) 0.14478(5) 0.02045(19) Uani 1 1 d . . . . .
H27A H 0.300687 0.373399 0.136647 0.031 Uiso 1 1 calc R U . . .
H27B H 0.458417 0.384373 0.151529 0.031 Uiso 1 1 calc R U . . .
H27C H 0.372029 0.472487 0.105790 0.031 Uiso 1 1 calc R U . . .
C28 C 0.09171(10) 0.28725(10) 0.27300(5) 0.0234(2) Uani 1 1 d . . . . .
H28A H 0.006931 0.293124 0.242847 0.035 Uiso 1 1 calc R U . . .
H28B H 0.082889 0.317528 0.317224 0.035 Uiso 1 1 calc R U . . .
H28C H 0.117368 0.211087 0.278160 0.035 Uiso 1 1 calc R U . . .
O1 O 1.15941(7) 0.26113(6) 0.48149(4) 0.02076(15) 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
C1 C2 1.3450(11) . ?
C1 C18 1.5060(11) . ?
C1 H1 0.9500 . ?
O2 C4 1.3742(10) . ?
O2 C24 1.4344(12) . ?
C2 O3 1.3546(10) . ?
C2 C3 1.4832(12) . ?
O3 C25 1.4345(11) . ?
C3 O1 1.2238(11) . ?
C3 C4 1.4766(12) . ?
O4 C9 1.3376(10) . ?
O4 C22 1.4506(11) . ?
C4 C19 1.3439(11) . ?
O5 C8 1.3791(10) . ?
O5 C23 1.4346(12) . ?
C5 C19 1.5041(12) . ?
C5 C6 1.5550(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O6 C7 1.2230(11) . ?
C6 C16 1.5012(12) . ?
C6 C7 1.5253(13) . ?
C6 H6 1.0000 . ?
O7 C10 1.4164(10) . ?
O7 H7 0.878(15) . ?
C7 C8 1.4664(13) . ?
O8 C16 1.2130(11) . ?
C8 C9 1.3652(12) . ?
O9 C14 1.3798(10) . ?
O9 C26 1.4393(11) . ?
C9 C17 1.5309(11) . ?
O10 C13 1.3780(10) . ?
O10 C27 1.4343(12) . ?
C10 C20 1.5210(11) . ?
C10 C17 1.5491(11) . ?
C10 H10 1.0000 . ?
O11 C12 1.3660(10) . ?
O11 C28 1.4268(12) . ?
C11 C12 1.3959(12) . ?
C11 C20 1.4030(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.4033(12) . ?
C13 C14 1.3906(11) . ?
C14 C21 1.4043(11) . ?
C15 C21 1.5061(11) . ?
C15 C18 1.5541(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5294(11) . ?
C17 C18 1.6025(11) . ?
C18 C19 1.5133(11) . ?
C20 C21 1.3963(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C2 C1 C18 123.43(8) . . ?
C2 C1 H1 118.3 . . ?
C18 C1 H1 118.3 . . ?
C4 O2 C24 113.00(7) . . ?
C1 C2 O3 126.92(8) . . ?
C1 C2 C3 121.41(8) . . ?
O3 C2 C3 111.67(7) . . ?
C2 O3 C25 116.40(7) . . ?
O1 C3 C4 121.87(8) . . ?
O1 C3 C2 121.92(8) . . ?
C4 C3 C2 116.22(7) . . ?
C9 O4 C22 122.17(7) . . ?
C19 C4 O2 120.75(8) . . ?
C19 C4 C3 122.94(8) . . ?
O2 C4 C3 116.27(7) . . ?
C8 O5 C23 114.32(7) . . ?
C19 C5 C6 110.49(7) . . ?
C19 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C19 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C16 C6 C7 109.37(7) . . ?
C16 C6 C5 109.22(7) . . ?
C7 C6 C5 107.64(7) . . ?
C16 C6 H6 110.2 . . ?
C7 C6 H6 110.2 . . ?
C5 C6 H6 110.2 . . ?
C10 O7 H7 109.5 . . ?
O6 C7 C8 121.55(8) . . ?
O6 C7 C6 120.07(9) . . ?
C8 C7 C6 118.30(7) . . ?
C9 C8 O5 122.35(8) . . ?
C9 C8 C7 121.73(8) . . ?
O5 C8 C7 115.61(7) . . ?
C14 O9 C26 112.89(7) . . ?
O4 C9 C8 127.21(8) . . ?
O4 C9 C17 110.54(7) . . ?
C8 C9 C17 122.15(8) . . ?
C13 O10 C27 112.69(7) . . ?
O7 C10 C20 114.05(7) . . ?
O7 C10 C17 111.41(7) . . ?
C20 C10 C17 112.44(7) . . ?
O7 C10 H10 106.1 . . ?
C20 C10 H10 106.1 . . ?
C17 C10 H10 106.1 . . ?
C12 O11 C28 116.29(7) . . ?
C12 C11 C20 120.30(8) . . ?
C12 C11 H11 119.9 . . ?
C20 C11 H11 119.9 . . ?
O11 C12 C11 124.69(8) . . ?
O11 C12 C13 115.41(7) . . ?
C11 C12 C13 119.85(8) . . ?
O10 C13 C14 119.22(8) . . ?
O10 C13 C12 121.81(8) . . ?
C14 C13 C12 118.93(8) . . ?
O9 C14 C13 119.54(7) . . ?
O9 C14 C21 118.72(7) . . ?
C13 C14 C21 121.73(8) . . ?
C21 C15 C18 114.91(7) . . ?
C21 C15 H15A 108.5 . . ?
C18 C15 H15A 108.5 . . ?
C21 C15 H15B 108.5 . . ?
C18 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
O8 C16 C6 123.77(8) . . ?
O8 C16 C17 122.84(8) . . ?
C6 C16 C17 113.38(7) . . ?
C16 C17 C9 107.81(7) . . ?
C16 C17 C10 110.43(7) . . ?
C9 C17 C10 110.99(7) . . ?
C16 C17 C18 108.52(7) . . ?
C9 C17 C18 107.74(6) . . ?
C10 C17 C18 111.22(6) . . ?
C1 C18 C19 113.85(7) . . ?
C1 C18 C15 108.26(7) . . ?
C19 C18 C15 108.35(7) . . ?
C1 C18 C17 109.39(7) . . ?
C19 C18 C17 107.94(6) . . ?
C15 C18 C17 108.96(6) . . ?
C4 C19 C5 120.97(7) . . ?
C4 C19 C18 121.94(7) . . ?
C5 C19 C18 117.05(7) . . ?
C21 C20 C11 120.23(8) . . ?
C21 C20 C10 120.67(7) . . ?
C11 C20 C10 118.95(7) . . ?
C20 C21 C14 118.48(7) . . ?
C20 C21 C15 123.39(7) . . ?
C14 C21 C15 117.94(7) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O10 C27 H27A 109.5 . . ?
O10 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O10 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O11 C28 H28A 109.5 . . ?
O11 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O11 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C18 C1 C2 O3 179.59(8) . . . . ?
C18 C1 C2 C3 -0.90(13) . . . . ?
C1 C2 O3 C25 -6.82(13) . . . . ?
C3 C2 O3 C25 173.63(7) . . . . ?
C1 C2 C3 O1 -175.59(9) . . . . ?
O3 C2 C3 O1 3.99(12) . . . . ?
C1 C2 C3 C4 4.42(12) . . . . ?
O3 C2 C3 C4 -176.00(7) . . . . ?
C24 O2 C4 C19 108.11(10) . . . . ?
C24 O2 C4 C3 -74.09(11) . . . . ?
O1 C3 C4 C19 175.54(9) . . . . ?
C2 C3 C4 C19 -4.47(12) . . . . ?
O1 C3 C4 O2 -2.21(12) . . . . ?
C2 C3 C4 O2 177.78(7) . . . . ?
C19 C5 C6 C16 -52.97(9) . . . . ?
C19 C5 C6 C7 65.67(9) . . . . ?
C16 C6 C7 O6 -153.74(8) . . . . ?
C5 C6 C7 O6 87.71(10) . . . . ?
C16 C6 C7 C8 29.48(10) . . . . ?
C5 C6 C7 C8 -89.08(9) . . . . ?
C23 O5 C8 C9 -104.66(10) . . . . ?
C23 O5 C8 C7 81.62(10) . . . . ?
O6 C7 C8 C9 -178.91(9) . . . . ?
C6 C7 C8 C9 -2.17(12) . . . . ?
O6 C7 C8 O5 -5.14(13) . . . . ?
C6 C7 C8 O5 171.60(7) . . . . ?
C22 O4 C9 C8 -15.64(13) . . . . ?
C22 O4 C9 C17 160.62(8) . . . . ?
O5 C8 C9 O4 3.73(14) . . . . ?
C7 C8 C9 O4 177.07(8) . . . . ?
O5 C8 C9 C17 -172.15(7) . . . . ?
C7 C8 C9 C17 1.20(13) . . . . ?
C28 O11 C12 C11 14.96(13) . . . . ?
C28 O11 C12 C13 -167.76(8) . . . . ?
C20 C11 C12 O11 178.04(8) . . . . ?
C20 C11 C12 C13 0.88(13) . . . . ?
C27 O10 C13 C14 104.67(9) . . . . ?
C27 O10 C13 C12 -77.58(11) . . . . ?
O11 C12 C13 O10 -1.60(12) . . . . ?
C11 C12 C13 O10 175.82(8) . . . . ?
O11 C12 C13 C14 176.15(8) . . . . ?
C11 C12 C13 C14 -6.43(13) . . . . ?
C26 O9 C14 C13 70.24(10) . . . . ?
C26 O9 C14 C21 -110.77(9) . . . . ?
O10 C13 C14 O9 3.53(12) . . . . ?
C12 C13 C14 O9 -174.29(7) . . . . ?
O10 C13 C14 C21 -175.44(7) . . . . ?
C12 C13 C14 C21 6.74(13) . . . . ?
C7 C6 C16 O8 120.92(9) . . . . ?
C5 C6 C16 O8 -121.51(9) . . . . ?
C7 C6 C16 C17 -57.64(9) . . . . ?
C5 C6 C16 C17 59.92(9) . . . . ?
O8 C16 C17 C9 -122.81(9) . . . . ?
C6 C16 C17 C9 55.77(9) . . . . ?
O8 C16 C17 C10 -1.40(11) . . . . ?
C6 C16 C17 C10 177.18(7) . . . . ?
O8 C16 C17 C18 120.76(9) . . . . ?
C6 C16 C17 C18 -60.66(9) . . . . ?
O4 C9 C17 C16 156.69(7) . . . . ?
C8 C9 C17 C16 -26.82(10) . . . . ?
O4 C9 C17 C10 35.63(9) . . . . ?
C8 C9 C17 C10 -147.89(8) . . . . ?
O4 C9 C17 C18 -86.37(8) . . . . ?
C8 C9 C17 C18 90.12(9) . . . . ?
O7 C10 C17 C16 -59.34(9) . . . . ?
C20 C10 C17 C16 70.12(8) . . . . ?
O7 C10 C17 C9 60.17(9) . . . . ?
C20 C10 C17 C9 -170.37(6) . . . . ?
O7 C10 C17 C18 -179.90(6) . . . . ?
C20 C10 C17 C18 -50.43(9) . . . . ?
C2 C1 C18 C19 -2.63(12) . . . . ?
C2 C1 C18 C15 117.93(9) . . . . ?
C2 C1 C18 C17 -123.47(8) . . . . ?
C21 C15 C18 C1 76.49(8) . . . . ?
C21 C15 C18 C19 -159.59(7) . . . . ?
C21 C15 C18 C17 -42.39(9) . . . . ?
C16 C17 C18 C1 177.98(6) . . . . ?
C9 C17 C18 C1 61.50(8) . . . . ?
C10 C17 C18 C1 -60.35(8) . . . . ?
C16 C17 C18 C19 53.61(8) . . . . ?
C9 C17 C18 C19 -62.87(8) . . . . ?
C10 C17 C18 C19 175.28(6) . . . . ?
C16 C17 C18 C15 -63.85(8) . . . . ?
C9 C17 C18 C15 179.67(6) . . . . ?
C10 C17 C18 C15 57.82(8) . . . . ?
O2 C4 C19 C5 -3.85(12) . . . . ?
C3 C4 C19 C5 178.49(8) . . . . ?
O2 C4 C19 C18 178.59(7) . . . . ?
C3 C4 C19 C18 0.93(13) . . . . ?
C6 C5 C19 C4 -124.14(8) . . . . ?
C6 C5 C19 C18 53.54(9) . . . . ?
C1 C18 C19 C4 2.61(11) . . . . ?
C15 C18 C19 C4 -117.90(8) . . . . ?
C17 C18 C19 C4 124.25(8) . . . . ?
C1 C18 C19 C5 -175.04(7) . . . . ?
C15 C18 C19 C5 64.45(9) . . . . ?
C17 C18 C19 C5 -53.40(9) . . . . ?
C12 C11 C20 C21 4.57(13) . . . . ?
C12 C11 C20 C10 -171.02(8) . . . . ?
O7 C10 C20 C21 156.44(7) . . . . ?
C17 C10 C20 C21 28.35(10) . . . . ?
O7 C10 C20 C11 -27.98(11) . . . . ?
C17 C10 C20 C11 -156.07(7) . . . . ?
C11 C20 C21 C14 -4.31(12) . . . . ?
C10 C20 C21 C14 171.21(7) . . . . ?
C11 C20 C21 C15 170.66(8) . . . . ?
C10 C20 C21 C15 -13.83(12) . . . . ?
O9 C14 C21 C20 179.64(7) . . . . ?
C13 C14 C21 C20 -1.38(12) . . . . ?
O9 C14 C21 C15 4.40(11) . . . . ?
C13 C14 C21 C15 -176.62(8) . . . . ?
C18 C15 C21 C20 21.85(11) . . . . ?
C18 C15 C21 C14 -163.16(7) . . . . ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.053

