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

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

data_dc4_14dhat_m
_database_code_depnum_ccdc_archive 'CCDC 1044980'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        1,4-dihydroxyanthraquinone
_chemical_name_common            Quinizarin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H8 O4'
_chemical_formula_weight         240.20

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.2390(8)
_cell_length_b                   6.0429(4)
_cell_length_c                   16.454(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.999(8)
_cell_angle_gamma                90
_cell_volume                     1012.51(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    790
_cell_measurement_theta_min      3.9170
_cell_measurement_theta_max      28.5430

_exptl_crystal_description       'needle / plate'
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.117
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
'Mon Jul 08 14:53:29 2013' 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1048
_diffrn_reflns_number            3895
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.594
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1854
_reflns_number_gt                1460
_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       
; 
'Mon Jul 08 14:53:29 2013' 
;
_computing_cell_refinement       
; 
'Mon Jul 08 14:53:29 2013' 
;
_computing_data_reduction        
; 
'Mon Jul 08 14:53:29 2013' 
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0846P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1854
_refine_ls_number_parameters     171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_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
O1 O 0.59730(11) 0.13857(16) 0.97977(6) 0.0303(3) Uani 1 1 d . . . . .
O2 O 0.92918(12) 0.82394(18) 0.97845(7) 0.0374(3) Uani 1 1 d . . . . .
O4 O 0.51112(11) 0.27802(19) 1.11186(7) 0.0321(3) Uani 1 1 d . . . . .
O3 O 0.84904(11) 0.98403(16) 1.10942(7) 0.0322(3) Uani 1 1 d . . . . .
C1 C 0.84169(15) 0.1801(3) 0.79343(9) 0.0293(4) Uani 1 1 d . . . . .
H1 H 0.8393 0.0747 0.7521 0.038 Uiso 1 1 calc R U . . .
C2 C 0.92890(15) 0.3546(3) 0.79411(9) 0.0306(4) Uani 1 1 d . . . . .
H2 H 0.9863 0.3642 0.7540 0.040 Uiso 1 1 calc R U . . .
C3 C 0.93131(15) 0.5146(3) 0.85387(9) 0.0284(4) Uani 1 1 d . . . . .
H3 H 0.9891 0.6332 0.8535 0.037 Uiso 1 1 calc R U . . .
C4 C 0.84724(14) 0.4985(2) 0.91483(9) 0.0232(4) Uani 1 1 d . . . . .
C5 C 0.76067(14) 0.3202(2) 0.91499(9) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.75828(15) 0.1611(2) 0.85358(9) 0.0276(4) Uani 1 1 d . . . . .
H6 H 0.7005 0.0423 0.8532 0.036 Uiso 1 1 calc R U . . .
C7 C 0.85165(15) 0.6682(2) 0.97900(9) 0.0243(4) Uani 1 1 d . . . . .
C8 C 0.76546(14) 0.6479(2) 1.04404(8) 0.0216(4) Uani 1 1 d . . . . .
C9 C 0.67816(14) 0.4643(2) 1.04462(8) 0.0221(4) Uani 1 1 d . . . . .
C10 C 0.67333(14) 0.2974(2) 0.98024(9) 0.0225(3) Uani 1 1 d . . . . .
C11 C 0.76909(15) 0.8057(2) 1.10584(9) 0.0260(4) Uani 1 1 d . . . . .
C12 C 0.68838(15) 0.7803(2) 1.16846(9) 0.0285(4) Uani 1 1 d . . . . .
H12 H 0.6913 0.8847 1.2101 0.037 Uiso 1 1 calc R U . . .
C13 C 0.60513(16) 0.6040(3) 1.16926(9) 0.0295(4) Uani 1 1 d . . . . .
H13 H 0.5524 0.5898 1.2117 0.038 Uiso 1 1 calc R U . . .
C14 C 0.59783(14) 0.4446(2) 1.10739(9) 0.0248(4) Uani 1 1 d . . . . .
H1O3 H 0.520(3) 0.186(4) 1.0669(18) 0.086(8) Uiso 1 1 d . . . . .
H1O4 H 0.895(2) 0.981(4) 1.0595(15) 0.077(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.2353(16) . ?
O2 C7 1.2317(17) . ?
O4 C14 1.3490(18) . ?
O4 H1O3 0.94(3) . ?
O3 C11 1.3509(17) . ?
O3 H1O4 0.99(3) . ?
C1 C6 1.378(2) . ?
C1 C2 1.381(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.3957(19) . ?
C4 C7 1.469(2) . ?
C5 C6 1.393(2) . ?
C5 C10 1.474(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.462(2) . ?
C8 C11 1.392(2) . ?
C8 C9 1.4253(19) . ?
C9 C14 1.391(2) . ?
C9 C10 1.460(2) . ?
C11 C12 1.395(2) . ?
C12 C13 1.365(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(2) . ?
C13 H13 0.9300 . ?

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
C14 O4 H1O3 106.2(16) . . ?
C11 O3 H1O4 106.8(13) . . ?
C6 C1 C2 120.42(14) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 120.33(14) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.97(15) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.72(13) . . ?
C3 C4 C7 119.64(13) . . ?
C5 C4 C7 120.63(13) . . ?
C6 C5 C4 119.63(13) . . ?
C6 C5 C10 119.87(13) . . ?
C4 C5 C10 120.49(12) . . ?
C1 C6 C5 119.90(14) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O2 C7 C8 120.56(13) . . ?
O2 C7 C4 119.97(13) . . ?
C8 C7 C4 119.46(13) . . ?
C11 C8 C9 119.83(13) . . ?
C11 C8 C7 120.34(13) . . ?
C9 C8 C7 119.83(12) . . ?
C14 C9 C8 119.44(13) . . ?
C14 C9 C10 120.11(13) . . ?
C8 C9 C10 120.44(13) . . ?
O1 C10 C9 120.99(13) . . ?
O1 C10 C5 119.86(13) . . ?
C9 C10 C5 119.14(12) . . ?
O3 C11 C8 123.26(14) . . ?
O3 C11 C12 117.29(13) . . ?
C8 C11 C12 119.45(13) . . ?
C13 C12 C11 120.77(13) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.11(14) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
O4 C14 C9 123.23(13) . . ?
O4 C14 C13 117.38(13) . . ?
C9 C14 C13 119.39(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.5(2) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C2 C3 C4 C7 179.17(13) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C7 C4 C5 C6 -179.93(13) . . . . ?
C3 C4 C5 C10 178.42(13) . . . . ?
C7 C4 C5 C10 -0.8(2) . . . . ?
C2 C1 C6 C5 0.7(2) . . . . ?
C4 C5 C6 C1 0.4(2) . . . . ?
C10 C5 C6 C1 -178.76(13) . . . . ?
C3 C4 C7 O2 0.2(2) . . . . ?
C5 C4 C7 O2 179.48(14) . . . . ?
C3 C4 C7 C8 -178.50(13) . . . . ?
C5 C4 C7 C8 0.7(2) . . . . ?
O2 C7 C8 C11 0.6(2) . . . . ?
C4 C7 C8 C11 179.36(12) . . . . ?
O2 C7 C8 C9 -178.77(13) . . . . ?
C4 C7 C8 C9 0.0(2) . . . . ?
C11 C8 C9 C14 -0.3(2) . . . . ?
C7 C8 C9 C14 179.09(13) . . . . ?
C11 C8 C9 C10 -179.97(13) . . . . ?
C7 C8 C9 C10 -0.6(2) . . . . ?
C14 C9 C10 O1 0.9(2) . . . . ?
C8 C9 C10 O1 -179.41(13) . . . . ?
C14 C9 C10 C5 -179.16(12) . . . . ?
C8 C9 C10 C5 0.5(2) . . . . ?
C6 C5 C10 O1 -0.8(2) . . . . ?
C4 C5 C10 O1 -179.88(13) . . . . ?
C6 C5 C10 C9 179.32(13) . . . . ?
C4 C5 C10 C9 0.2(2) . . . . ?
C9 C8 C11 O3 -179.97(12) . . . . ?
C7 C8 C11 O3 0.6(2) . . . . ?
C9 C8 C11 C12 1.0(2) . . . . ?
C7 C8 C11 C12 -178.42(13) . . . . ?
O3 C11 C12 C13 -179.81(13) . . . . ?
C8 C11 C12 C13 -0.7(2) . . . . ?
C11 C12 C13 C14 -0.3(2) . . . . ?
C8 C9 C14 O4 178.96(13) . . . . ?
C10 C9 C14 O4 -1.4(2) . . . . ?
C8 C9 C14 C13 -0.6(2) . . . . ?
C10 C9 C14 C13 179.02(13) . . . . ?
C12 C13 C14 O4 -178.68(13) . . . . ?
C12 C13 C14 C9 0.9(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H1O3 O1 0.94(3) 2.39(3) 3.0811(17) 131(2) 3_657
O3 H1O4 O2 0.99(3) 2.29(2) 3.0464(17) 132.4(18) 3_777

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
####################################################################### 
# 
# 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_dc1
_database_code_depnum_ccdc_archive 'CCDC 1044981'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        1,4-dihydroxyanthraquinone
_chemical_name_common            Quinizarin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H8 O4'
_chemical_formula_weight         240.20

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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   20.0099(12)
_cell_length_b                   24.6219(9)
_cell_length_c                   18.3201(11)
_cell_angle_alpha                90
_cell_angle_beta                 116.274(8)
_cell_angle_gamma                90
_cell_volume                     8093.4(9)
_cell_formula_units_Z            32
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3617
_cell_measurement_theta_min      3.2320
_cell_measurement_theta_max      28.9730

_exptl_crystal_description       'needle / plate'
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             3968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.117
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
'Fri Apr 26 14:59:31 2013' 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1048
_diffrn_reflns_number            15736
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.697
_diffrn_reflns_point_group_measured_fraction_full 0.698
_reflns_number_total             10312
_reflns_number_gt                7705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.395
_reflns_Friedel_fraction_max     0.395
_reflns_Friedel_fraction_full    0.398

_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       
; 
'Fri Apr 26 14:59:31 2013' 
;
_computing_cell_refinement       
; 
'Fri Apr 26 14:59:31 2013' 
;
_computing_data_reduction        
; 
'Fri Apr 26 14:59:31 2013' 
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0634P)²+0.5406P] 
 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 1928 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.6(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10312
_refine_ls_number_parameters     1297
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
O3 O 0.22444(18) 0.10104(13) 0.20526(19) 0.0240(9) Uani 1 1 d . . . . .
O1 O 0.11946(16) 0.06186(11) 0.07384(18) 0.0226(8) Uani 1 1 d . . . . .
H1 H 0.1611 0.0625 0.1125 0.029 Uiso 1 1 calc R U . . .
O4 O 0.05858(18) 0.27588(13) 0.1918(2) 0.0243(8) Uani 1 1 d . . . . .
O2 O -0.05163(16) 0.23918(11) 0.06298(19) 0.0236(8) Uani 1 1 d . . . . .
H2O2 H -0.0299 0.2608 0.1001 0.031 Uiso 1 1 calc R U . . .
O8 O 0.32753(17) 0.28079(12) 0.20952(19) 0.0228(8) Uani 1 1 d . . . . .
O7 O 0.49391(17) 0.10680(13) 0.2223(2) 0.0264(8) Uani 1 1 d . . . . .
O5 O 0.38599(17) 0.06412(11) 0.09679(18) 0.0251(8) Uani 1 1 d . . . . .
H5O5 H 0.4283 0.0657 0.1339 0.033 Uiso 1 1 calc R U . . .
O6 O 0.21452(16) 0.24133(11) 0.08642(19) 0.0237(8) Uani 1 1 d . . . . .
H6O6 H 0.2369 0.2633 0.1227 0.031 Uiso 1 1 calc R U . . .
O15 O 0.46101(19) 0.34872(14) 0.1856(2) 0.0245(8) Uani 1 1 d . . . . .
O16 O 0.30461(19) 0.52720(13) 0.1817(2) 0.0254(9) Uani 1 1 d . . . . .
O13 O 0.57361(17) 0.38090(12) 0.3189(2) 0.0258(8) Uani 1 1 d . . . . .
H13 H 0.5520 0.3605 0.2801 0.034 Uiso 1 1 calc R U . . .
O14 O 0.41044(17) 0.56113(11) 0.31605(19) 0.0236(8) Uani 1 1 d . . . . .
H14 H 0.3695 0.5623 0.2764 0.031 Uiso 1 1 calc R U . . .
O27 O 0.43993(17) 0.84221(12) 0.1562(2) 0.0258(8) Uani 1 1 d . . . . .
O25 O 0.55116(17) 0.87772(12) 0.28489(19) 0.0269(8) Uani 1 1 d . . . . .
H25O H 0.5297 0.8570 0.2465 0.035 Uiso 1 1 calc R U . . .
O28 O 0.26908(18) 1.00964(12) 0.1597(2) 0.0262(8) Uani 1 1 d . . . . .
O26 O 0.37767(18) 1.05009(11) 0.28789(19) 0.0267(8) Uani 1 1 d . . . . .
H26O H 0.3358 1.0497 0.2498 0.035 Uiso 1 1 calc R U . . .
O23 O 0.43966(18) 0.59778(13) 0.1599(2) 0.0231(8) Uani 1 1 d . . . . .
O21 O 0.54807(18) 0.63355(13) 0.2916(2) 0.0269(8) Uani 1 1 d . . . . .
H21 H 0.5281 0.6128 0.2529 0.035 Uiso 1 1 calc R U . . .
O24 O 0.26716(19) 0.76664(13) 0.1547(2) 0.0286(8) Uani 1 1 d . . . . .
O12 O 0.04222(17) 0.51878(13) 0.1732(2) 0.0265(8) Uani 1 1 d . . . . .
O9 O 0.32009(16) 0.38155(11) 0.3047(2) 0.0261(8) Uani 1 1 d . . . . .
H9 H 0.2981 0.3600 0.2676 0.034 Uiso 1 1 calc R U . . .
O10 O 0.15045(17) 0.55835(11) 0.30076(18) 0.0252(8) Uani 1 1 d . . . . .
H10 H 0.1083 0.5576 0.2632 0.033 Uiso 1 1 calc R U . . .
O11 O 0.20663(17) 0.34551(12) 0.1758(2) 0.0269(8) Uani 1 1 d . . . . .
O30 O 0.11245(17) 0.81929(12) 0.0713(2) 0.0256(8) Uani 1 1 d . . . . .
H30O H 0.1536 0.8175 0.1105 0.033 Uiso 1 1 calc R U . . .
O29 O -0.04952(17) 0.99936(12) 0.0715(2) 0.0254(8) Uani 1 1 d . . . . .
H29 H -0.0281 1.0193 0.1110 0.033 Uiso 1 1 calc R U . . .
O32 O 0.21896(18) 0.85361(13) 0.2054(2) 0.0279(8) Uani 1 1 d . . . . .
O31 O 0.06145(17) 1.02974(13) 0.2064(2) 0.0246(8) Uani 1 1 d . . . . .
O17 O 0.15146(18) 0.57430(12) 0.1039(2) 0.0261(8) Uani 1 1 d . . . . .
H17O H 0.1934 0.5749 0.1420 0.034 Uiso 1 1 calc R U . . .
O19 O 0.25896(18) 0.61620(13) 0.2317(2) 0.0274(8) Uani 1 1 d . . . . .
O20 O 0.08725(17) 0.78415(12) 0.2293(2) 0.0236(8) Uani 1 1 d . . . . .
O18 O -0.02335(17) 0.74707(13) 0.1013(2) 0.0253(8) Uani 1 1 d . . . . .
H18 H -0.0024 0.7683 0.1392 0.033 Uiso 1 1 calc R U . . .
O22 O 0.37299(18) 0.80697(12) 0.2854(2) 0.0276(8) Uani 1 1 d . . . . .
H22 H 0.3317 0.8069 0.2461 0.036 Uiso 1 1 calc R U . . .
C1 C 0.0817(3) 0.10635(18) 0.0755(3) 0.0161(11) Uani 1 1 d . . . . .
C2 C 0.0082(3) 0.1124(2) 0.0129(3) 0.0205(12) Uani 1 1 d . . . . .
H2 H -0.0119 0.0860 -0.0273 0.027 Uiso 1 1 calc R U . . .
C3 C -0.0333(3) 0.15664(19) 0.0114(3) 0.0203(11) Uani 1 1 d . . . . .
H3 H -0.0816 0.1596 -0.0298 0.026 Uiso 1 1 calc R U . . .
C4 C -0.0056(3) 0.19730(19) 0.0693(3) 0.0182(12) Uani 1 1 d . . . . .
C5 C 0.2030(3) 0.27002(19) 0.3184(3) 0.0195(11) Uani 1 1 d . . . . .
H5 H 0.1741 0.3000 0.3167 0.025 Uiso 1 1 calc R U . . .
C6 C 0.2747(3) 0.26584(19) 0.3791(3) 0.0230(12) Uani 1 1 d . . . . .
H6 H 0.2939 0.2925 0.4190 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3181(3) 0.22189(19) 0.3805(3) 0.0209(11) Uani 1 1 d . . . . .
H7 H 0.3669 0.2197 0.4209 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2902(3) 0.18113(19) 0.3230(3) 0.0198(11) Uani 1 1 d . . . . .
H8 H 0.3198 0.1516 0.3247 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1866(3) 0.14074(19) 0.2008(3) 0.0141(11) Uani 1 1 d . . . . .
C10 C 0.0966(3) 0.23555(19) 0.1938(3) 0.0170(11) Uani 1 1 d . . . . .
C11 C 0.1108(3) 0.14699(18) 0.1355(3) 0.0140(10) Uani 1 1 d . . . . .
C12 C 0.0674(3) 0.19326(18) 0.1328(3) 0.0150(11) Uani 1 1 d . . . . .
C13 C 0.1741(3) 0.23012(18) 0.2604(3) 0.0149(10) Uani 1 1 d . . . . .
C14 C 0.2165(3) 0.18492(17) 0.2619(3) 0.0120(10) Uani 1 1 d . . . . .
C15 C 0.3477(3) 0.10840(18) 0.0985(3) 0.0181(11) Uani 1 1 d . . . . .
C16 C 0.2722(3) 0.11264(19) 0.0389(3) 0.0204(11) Uani 1 1 d . . . . .
H16 H 0.2512 0.0850 0.0010 0.027 Uiso 1 1 calc R U . . .
C17 C 0.2305(3) 0.15676(19) 0.0369(3) 0.0213(11) Uani 1 1 d . . . . .
H17 H 0.1812 0.1586 -0.0023 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2602(3) 0.19925(19) 0.0924(3) 0.0184(11) Uani 1 1 d . . . . .
C19 C 0.3345(2) 0.19663(18) 0.1538(3) 0.0171(11) Uani 1 1 d . . . . .
C20 C 0.3778(2) 0.15004(18) 0.1561(3) 0.0148(10) Uani 1 1 d . . . . .
C21 C 0.4546(3) 0.14552(18) 0.2192(3) 0.0175(11) Uani 1 1 d . . . . .
C22 C 0.4842(2) 0.18898(17) 0.2813(3) 0.0122(10) Uani 1 1 d . . . . .
C23 C 0.5574(2) 0.18455(18) 0.3435(3) 0.0172(10) Uani 1 1 d . . . . .
H23 H 0.5870 0.1551 0.3449 0.022 Uiso 1 1 calc R U . . .
C24 C 0.5847(2) 0.22443(17) 0.4024(3) 0.0191(10) Uani 1 1 d . . . . .
H24 H 0.6331 0.2217 0.4437 0.025 Uiso 1 1 calc R U . . .
C25 C 0.5409(2) 0.26844(18) 0.4006(3) 0.0210(11) Uani 1 1 d . . . . .
H25 H 0.5596 0.2947 0.4412 0.027 Uiso 1 1 calc R U . . .
C26 C 0.4699(3) 0.27337(18) 0.3391(3) 0.0171(11) Uani 1 1 d . . . . .
H26 H 0.4409 0.3032 0.3378 0.022 Uiso 1 1 calc R U . . .
C27 C 0.4414(2) 0.23427(18) 0.2795(3) 0.0148(10) Uani 1 1 d . . . . .
C28 C 0.3645(2) 0.23967(19) 0.2127(3) 0.0163(11) Uani 1 1 d . . . . .
C29 C 0.2747(3) 0.42321(18) 0.2989(3) 0.0188(11) Uani 1 1 d . . . . .
C30 C 0.3042(3) 0.46462(18) 0.3583(3) 0.0207(11) Uani 1 1 d . . . . .
H30 H 0.3530 0.4618 0.3987 0.027 Uiso 1 1 calc R U . . .
C31 C 0.2620(3) 0.50874(18) 0.3570(3) 0.0226(11) Uani 1 1 d . . . . .
H31 H 0.2824 0.5357 0.3963 0.029 Uiso 1 1 calc R U . . .
C32 C 0.1886(3) 0.51351(18) 0.2973(3) 0.0198(11) Uani 1 1 d . . . . .
C33 C 0.1576(3) 0.47393(18) 0.2376(3) 0.0186(11) Uani 1 1 d . . . . .
C34 C 0.0812(3) 0.47945(19) 0.1735(3) 0.0193(11) Uani 1 1 d . . . . .
C35 C 0.0508(3) 0.43829(18) 0.1087(3) 0.0197(11) Uani 1 1 d . . . . .
C36 C -0.0202(3) 0.44472(19) 0.0462(3) 0.0223(12) Uani 1 1 d . . . . .
H36 H -0.0488 0.4746 0.0458 0.029 Uiso 1 1 calc R U . . .
C37 C -0.0490(3) 0.40643(19) -0.0162(3) 0.0263(12) Uani 1 1 d . . . . .
H37 H -0.0964 0.4110 -0.0587 0.034 Uiso 1 1 calc R U . . .
C38 C -0.0065(3) 0.36158(19) -0.0146(3) 0.0255(12) Uani 1 1 d . . . . .
H38 H -0.0262 0.3359 -0.0560 0.033 Uiso 1 1 calc R U . . .
C39 C 0.0648(3) 0.35425(19) 0.0476(3) 0.0235(12) Uani 1 1 d . . . . .
H39 H 0.0929 0.3241 0.0479 0.031 Uiso 1 1 calc R U . . .
C40 C 0.0940(3) 0.39326(18) 0.1102(3) 0.0185(11) Uani 1 1 d . . . . .
C41 C 0.1704(3) 0.38562(18) 0.1755(3) 0.0177(11) Uani 1 1 d . . . . .
C42 C 0.2017(3) 0.42812(17) 0.2387(3) 0.0165(11) Uani 1 1 d . . . . .
C43 C 0.5293(3) 0.42328(18) 0.3134(3) 0.0171(11) Uani 1 1 d . . . . .
C44 C 0.5580(3) 0.46234(19) 0.3764(3) 0.0207(12) Uani 1 1 d . . . . .
H44 H 0.6052 0.4575 0.4192 0.027 Uiso 1 1 calc R U . . .
C45 C 0.5171(3) 0.50696(19) 0.3752(3) 0.0209(12) Uani 1 1 d . . . . .
H45 H 0.5369 0.5321 0.4173 0.027 Uiso 1 1 calc R U . . .
C46 C 0.4469(3) 0.51548(18) 0.3125(3) 0.0182(11) Uani 1 1 d . . . . .
C47 C 0.4156(3) 0.47731(18) 0.2494(3) 0.0166(11) Uani 1 1 d . . . . .
C48 C 0.3415(3) 0.48596(19) 0.1836(3) 0.0178(11) Uani 1 1 d . . . . .
C49 C 0.3086(3) 0.44509(18) 0.1189(3) 0.0192(12) Uani 1 1 d . . . . .
C50 C 0.2382(3) 0.45235(19) 0.0564(3) 0.0230(12) Uani 1 1 d . . . . .
H50 H 0.2109 0.4831 0.0557 0.030 Uiso 1 1 calc R U . . .
C51 C 0.2079(3) 0.4145(2) -0.0049(3) 0.0255(12) Uani 1 1 d . . . . .
H51 H 0.1603 0.4198 -0.0467 0.033 Uiso 1 1 calc R U . . .
C52 C 0.2478(3) 0.3690(2) -0.0048(3) 0.0263(13) Uani 1 1 d . . . . .
H52 H 0.2270 0.3439 -0.0468 0.034 Uiso 1 1 calc R U . . .
C53 C 0.3188(3) 0.3601(2) 0.0572(3) 0.0227(12) Uani 1 1 d . . . . .
H53 H 0.3454 0.3291 0.0571 0.029 Uiso 1 1 calc R U . . .
C54 C 0.3499(3) 0.39874(19) 0.1204(3) 0.0178(11) Uani 1 1 d . . . . .
C55 C 0.4260(3) 0.38941(18) 0.1860(3) 0.0157(11) Uani 1 1 d . . . . .
C56 C 0.4576(3) 0.43069(17) 0.2509(3) 0.0165(11) Uani 1 1 d . . . . .
C57 C 0.1130(3) 0.61789(18) 0.1081(3) 0.0188(11) Uani 1 1 d . . . . .
C58 C 0.0392(3) 0.6231(2) 0.0467(3) 0.0254(13) Uani 1 1 d . . . . .
H58 H 0.0196 0.5967 0.0064 0.033 Uiso 1 1 calc R U . . .
C59 C -0.0039(3) 0.66639(19) 0.0456(3) 0.0226(11) Uani 1 1 d . . . . .
H59 H -0.0522 0.6692 0.0043 0.029 Uiso 1 1 calc R U . . .
C60 C 0.0237(3) 0.70669(19) 0.1061(3) 0.0188(11) Uani 1 1 d . . . . .
C61 C 0.0964(2) 0.70252(17) 0.1677(3) 0.0142(10) Uani 1 1 d . . . . .
C62 C 0.1252(3) 0.74431(19) 0.2304(3) 0.0166(11) Uani 1 1 d . . . . .
C63 C 0.2016(3) 0.73826(18) 0.2975(3) 0.0151(10) Uani 1 1 d . . . . .
C64 C 0.2290(3) 0.77565(19) 0.3594(3) 0.0215(11) Uani 1 1 d . . . . .
H64 H 0.1996 0.8049 0.3595 0.028 Uiso 1 1 calc R U . . .
C65 C 0.3004(2) 0.77006(19) 0.4219(3) 0.0222(11) Uani 1 1 d . . . . .
H65 H 0.3186 0.7954 0.4640 0.029 Uiso 1 1 calc R U . . .
C66 C 0.3444(3) 0.72668(19) 0.4218(3) 0.0225(11) Uani 1 1 d . . . . .
H66 H 0.3924 0.7232 0.4636 0.029 Uiso 1 1 calc R U . . .
C67 C 0.3180(2) 0.68887(19) 0.3604(3) 0.0195(11) Uani 1 1 d . . . . .
H67 H 0.3479 0.6599 0.3606 0.025 Uiso 1 1 calc R U . . .
C68 C 0.2456(3) 0.69423(18) 0.2974(3) 0.0163(11) Uani 1 1 d . . . . .
C69 C 0.2177(3) 0.65310(18) 0.2321(3) 0.0182(11) Uani 1 1 d . . . . .
C70 C 0.1413(3) 0.65767(19) 0.1686(3) 0.0178(11) Uani 1 1 d . . . . .
C71 C 0.5011(3) 0.67419(19) 0.2852(3) 0.0212(12) Uani 1 1 d . . . . .
C72 C 0.5267(3) 0.71424(19) 0.3471(3) 0.0225(11) Uani 1 1 d . . . . .
H72 H 0.5740 0.7109 0.3902 0.029 Uiso 1 1 calc R U . . .
C73 C 0.4839(3) 0.7572(2) 0.3449(3) 0.0260(13) Uani 1 1 d . . . . .
H73 H 0.5026 0.7833 0.3858 0.034 Uiso 1 1 calc R U . . .
C74 C 0.4117(3) 0.76316(18) 0.2818(3) 0.0189(11) Uani 1 1 d . . . . .
C75 C 0.3843(3) 0.72424(18) 0.2205(3) 0.0159(11) Uani 1 1 d . . . . .
C76 C 0.3083(3) 0.72888(17) 0.1550(3) 0.0181(11) Uani 1 1 d . . . . .
C77 C 0.2805(3) 0.68767(19) 0.0896(3) 0.0181(11) Uani 1 1 d . . . . .
C78 C 0.2089(3) 0.6922(2) 0.0273(3) 0.0228(12) Uani 1 1 d . . . . .
H78 H 0.1791 0.7214 0.0266 0.030 Uiso 1 1 calc R U . . .
C79 C 0.1815(3) 0.6536(2) -0.0335(3) 0.0252(12) Uani 1 1 d . . . . .
H79 H 0.1331 0.6564 -0.0747 0.033 Uiso 1 1 calc R U . . .
C80 C 0.2264(3) 0.6109(2) -0.0329(3) 0.0240(12) Uani 1 1 d . . . . .
H80 H 0.2080 0.5854 -0.0747 0.031 Uiso 1 1 calc R U . . .
C81 C 0.2982(3) 0.6049(2) 0.0285(3) 0.0223(12) Uani 1 1 d . . . . .
H81 H 0.3277 0.5758 0.0284 0.029 Uiso 1 1 calc R U . . .
C82 C 0.3255(3) 0.64433(18) 0.0912(3) 0.0161(11) Uani 1 1 d . . . . .
C83 C 0.4015(3) 0.63730(19) 0.1578(3) 0.0183(11) Uani 1 1 d . . . . .
C84 C 0.4300(3) 0.67938(18) 0.2229(3) 0.0175(11) Uani 1 1 d . . . . .
C85 C 0.5045(3) 0.91839(19) 0.2816(3) 0.0215(11) Uani 1 1 d . . . . .
C86 C 0.5328(3) 0.9587(2) 0.3430(3) 0.0272(12) Uani 1 1 d . . . . .
H86 H 0.5815 0.9562 0.3836 0.035 Uiso 1 1 calc R U . . .
C87 C 0.4893(3) 1.0011(2) 0.3430(3) 0.0257(12) Uani 1 1 d . . . . .
H87 H 0.5089 1.0272 0.3837 0.033 Uiso 1 1 calc R U . . .
C88 C 0.4159(3) 1.00628(18) 0.2833(3) 0.0200(11) Uani 1 1 d . . . . .
C89 C 0.3861(3) 0.96675(18) 0.2220(3) 0.0175(10) Uani 1 1 d . . . . .
C90 C 0.3097(3) 0.97179(17) 0.1591(3) 0.0183(11) Uani 1 1 d . . . . .
C91 C 0.2795(3) 0.93024(17) 0.0933(3) 0.0168(11) Uani 1 1 d . . . . .
C92 C 0.2071(3) 0.93504(18) 0.0340(3) 0.0207(11) Uani 1 1 d . . . . .
H92 H 0.1774 0.9638 0.0350 0.027 Uiso 1 1 calc R U . . .
C93 C 0.1790(3) 0.89603(18) -0.0280(3) 0.0231(11) Uani 1 1 d . . . . .
H93 H 0.1301 0.8986 -0.0681 0.030 Uiso 1 1 calc R U . . .
C94 C 0.2237(3) 0.85362(18) -0.0298(3) 0.0234(11) Uani 1 1 d . . . . .
H94 H 0.2047 0.8284 -0.0719 0.030 Uiso 1 1 calc R U . . .
C95 C 0.2961(3) 0.84817(19) 0.0300(3) 0.0241(12) Uani 1 1 d . . . . .
H95 H 0.3256 0.8192 0.0289 0.031 Uiso 1 1 calc R U . . .
C96 C 0.3247(3) 0.88742(18) 0.0931(3) 0.0177(11) Uani 1 1 d . . . . .
C97 C 0.4017(3) 0.88116(17) 0.1573(3) 0.0180(11) Uani 1 1 d . . . . .
C98 C 0.4320(3) 0.92287(17) 0.2219(3) 0.0166(11) Uani 1 1 d . . . . .
C99 C -0.0053(3) 0.95670(18) 0.0767(3) 0.0186(11) Uani 1 1 d . . . . .
C100 C -0.0344(3) 0.91875(19) 0.0141(3) 0.0226(11) Uani 1 1 d . . . . .
H100 H -0.0819 0.9239 -0.0279 0.029 Uiso 1 1 calc R U . . .
C101 C 0.0058(3) 0.87393(19) 0.0131(3) 0.0208(11) Uani 1 1 d . . . . .
H101 H -0.0142 0.8497 -0.0303 0.027 Uiso 1 1 calc R U . . .
C102 C 0.0774(3) 0.86400(18) 0.0771(3) 0.0191(11) Uani 1 1 d . . . . .
C103 C 0.1065(2) 0.90202(18) 0.1405(3) 0.0157(10) Uani 1 1 d . . . . .
C104 C 0.1821(3) 0.89293(19) 0.2058(3) 0.0185(11) Uani 1 1 d . . . . .
C105 C 0.2127(2) 0.93366(17) 0.2720(3) 0.0160(11) Uani 1 1 d . . . . .
C106 C 0.2854(3) 0.92545(19) 0.3343(3) 0.0240(12) Uani 1 1 d . . . . .
H106 H 0.3130 0.8952 0.3337 0.031 Uiso 1 1 calc R U . . .
C107 C 0.3149(3) 0.9633(2) 0.3965(3) 0.0273(12) Uani 1 1 d . . . . .
H107 H 0.3623 0.9581 0.4387 0.036 Uiso 1 1 calc R U . . .
C108 C 0.2740(3) 1.0092(2) 0.3963(3) 0.0265(12) Uani 1 1 d . . . . .
H108 H 0.2942 1.0345 0.4382 0.034 Uiso 1 1 calc R U . . .
C109 C 0.2038(3) 1.0172(2) 0.3341(3) 0.0241(12) Uani 1 1 d . . . . .
H109 H 0.1769 1.0481 0.3338 0.031 Uiso 1 1 calc R U . . .
C110 C 0.1732(3) 0.97978(18) 0.2728(3) 0.0164(11) Uani 1 1 d . . . . .
C111 C 0.0969(2) 0.98891(18) 0.2057(3) 0.0172(11) Uani 1 1 d . . . . .
C112 C 0.0655(3) 0.94905(18) 0.1409(3) 0.0169(11) 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
O3 C9 1.217(5) . ?
O1 C1 1.339(5) . ?
O1 H1 0.8200 . ?
O4 C10 1.242(5) . ?
O2 C4 1.353(5) . ?
O2 H2O2 0.8200 . ?
O8 C28 1.240(5) . ?
O7 C21 1.221(5) . ?
O5 C15 1.340(5) . ?
O5 H5O5 0.8200 . ?
O6 C18 1.353(5) . ?
O6 H6O6 0.8200 . ?
O15 C55 1.225(5) . ?
O16 C48 1.247(5) . ?
O13 C43 1.343(5) . ?
O13 H13 0.8200 . ?
O14 C46 1.356(5) . ?
O14 H14 0.8200 . ?
O27 C97 1.233(5) . ?
O25 C85 1.353(5) . ?
O25 H25O 0.8200 . ?
O28 C90 1.239(5) . ?
O26 C88 1.347(5) . ?
O26 H26O 0.8200 . ?
O23 C83 1.227(6) . ?
O21 C71 1.342(6) . ?
O21 H21 0.8200 . ?
O24 C76 1.241(5) . ?
O12 C34 1.242(5) . ?
O9 C29 1.342(5) . ?
O9 H9 0.8200 . ?
O10 C32 1.360(5) . ?
O10 H10 0.8200 . ?
O11 C41 1.224(5) . ?
O30 C102 1.334(5) . ?
O30 H30O 0.8200 . ?
O29 C99 1.349(5) . ?
O29 H29 0.8200 . ?
O32 C104 1.219(5) . ?
O31 C111 1.234(5) . ?
O17 C57 1.342(5) . ?
O17 H17O 0.8200 . ?
O19 C69 1.230(5) . ?
O20 C62 1.235(5) . ?
O18 C60 1.346(5) . ?
O18 H18 0.8200 . ?
O22 C74 1.347(5) . ?
O22 H22 0.8200 . ?
C1 C11 1.408(6) . ?
C1 C2 1.416(7) . ?
C2 C3 1.362(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(7) . ?
C3 H3 0.9300 . ?
C4 C12 1.412(6) . ?
C5 C13 1.374(6) . ?
C5 C6 1.375(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(7) . ?
C7 H7 0.9300 . ?
C8 C14 1.405(6) . ?
C8 H8 0.9300 . ?
C9 C11 1.466(6) . ?
C9 C14 1.484(6) . ?
C10 C12 1.448(6) . ?
C10 C13 1.495(6) . ?
C11 C12 1.420(6) . ?
C13 C14 1.392(6) . ?
C15 C20 1.402(6) . ?
C15 C16 1.423(6) . ?
C16 C17 1.361(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.414(6) . ?
C19 C20 1.427(6) . ?
C19 C28 1.440(6) . ?
C20 C21 1.462(6) . ?
C21 C22 1.481(6) . ?
C22 C27 1.397(6) . ?
C22 C23 1.407(6) . ?
C23 C24 1.381(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.489(6) . ?
C29 C42 1.393(6) . ?
C29 C30 1.415(7) . ?
C30 C31 1.370(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.395(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(6) . ?
C33 C42 1.426(6) . ?
C33 C34 1.465(6) . ?
C34 C35 1.472(7) . ?
C35 C36 1.384(7) . ?
C35 C40 1.398(6) . ?
C36 C37 1.395(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.388(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.410(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.478(7) . ?
C41 C42 1.478(6) . ?
C43 C56 1.396(6) . ?
C43 C44 1.415(7) . ?
C44 C45 1.364(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.382(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.405(7) . ?
C47 C56 1.416(6) . ?
C47 C48 1.454(7) . ?
C48 C49 1.470(7) . ?
C49 C50 1.379(7) . ?
C49 C54 1.401(7) . ?
C50 C51 1.376(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.375(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.388(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.413(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.482(6) . ?
C55 C56 1.476(6) . ?
C57 C70 1.398(7) . ?
C57 C58 1.412(7) . ?
C58 C59 1.365(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.405(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.395(6) . ?
C61 C70 1.419(6) . ?
C61 C62 1.457(6) . ?
C62 C63 1.486(6) . ?
C63 C64 1.373(6) . ?
C63 C68 1.397(6) . ?
C64 C65 1.386(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.386(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.373(6) . ?
C66 H66 0.9300 . ?
C67 C68 1.403(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.475(6) . ?
C69 C70 1.459(7) . ?
C71 C84 1.379(7) . ?
C71 C72 1.417(7) . ?
C72 C73 1.351(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.401(7) . ?
C73 H73 0.9300 . ?
C74 C75 1.392(6) . ?
C75 C84 1.422(6) . ?
C75 C76 1.466(7) . ?
C76 C77 1.478(6) . ?
C77 C78 1.386(6) . ?
C77 C82 1.387(6) . ?
C78 C79 1.380(7) . ?
C78 H78 0.9300 . ?
C79 C80 1.380(7) . ?
C79 H79 0.9300 . ?
C80 C81 1.385(7) . ?
C80 H80 0.9300 . ?
C81 C82 1.417(6) . ?
C81 H81 0.9300 . ?
C82 C83 1.481(6) . ?
C83 C84 1.489(7) . ?
C85 C98 1.381(6) . ?
C85 C86 1.417(7) . ?
C86 C87 1.357(7) . ?
C86 H86 0.9300 . ?
C87 C88 1.395(7) . ?
C87 H87 0.9300 . ?
C88 C89 1.404(6) . ?
C89 C98 1.419(6) . ?
C89 C90 1.457(7) . ?
C90 C91 1.490(6) . ?
C91 C92 1.378(7) . ?
C91 C96 1.391(6) . ?
C92 C93 1.401(6) . ?
C92 H92 0.9300 . ?
C93 C94 1.385(6) . ?
C93 H93 0.9300 . ?
C94 C95 1.383(7) . ?
C94 H94 0.9300 . ?
C95 C96 1.418(6) . ?
C95 H95 0.9300 . ?
C96 C97 1.475(7) . ?
C97 C98 1.479(6) . ?
C99 C100 1.392(7) . ?
C99 C112 1.397(6) . ?
C100 C101 1.370(6) . ?
C100 H100 0.9300 . ?
C101 C102 1.414(6) . ?
C101 H101 0.9300 . ?
C102 C103 1.402(6) . ?
C103 C112 1.421(6) . ?
C103 C104 1.472(6) . ?
C104 C105 1.481(6) . ?
C105 C110 1.388(6) . ?
C105 C106 1.410(6) . ?
C106 C107 1.386(7) . ?
C106 H106 0.9300 . ?
C107 C108 1.394(7) . ?
C107 H107 0.9300 . ?
C108 C109 1.375(7) . ?
C108 H108 0.9300 . ?
C109 C110 1.370(6) . ?
C109 H109 0.9300 . ?
C110 C111 1.494(6) . ?
C111 C112 1.451(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
C4 O2 H2O2 109.5 . . ?
C15 O5 H5O5 109.5 . . ?
C18 O6 H6O6 109.5 . . ?
C43 O13 H13 109.5 . . ?
C46 O14 H14 109.5 . . ?
C85 O25 H25O 109.5 . . ?
C88 O26 H26O 109.5 . . ?
C71 O21 H21 109.5 . . ?
C29 O9 H9 109.5 . . ?
C32 O10 H10 109.5 . . ?
C102 O30 H30O 109.5 . . ?
C99 O29 H29 109.5 . . ?
C57 O17 H17O 109.5 . . ?
C60 O18 H18 109.5 . . ?
C74 O22 H22 109.5 . . ?
O1 C1 C11 123.8(4) . . ?
O1 C1 C2 117.5(4) . . ?
C11 C1 C2 118.6(4) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 122.0(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
O2 C4 C3 117.4(4) . . ?
O2 C4 C12 122.7(4) . . ?
C3 C4 C12 119.8(4) . . ?
C13 C5 C6 120.2(5) . . ?
C13 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C14 119.1(4) . . ?
C7 C8 H8 120.5 . . ?
C14 C8 H8 120.5 . . ?
O3 C9 C11 121.9(4) . . ?
O3 C9 C14 120.4(4) . . ?
C11 C9 C14 117.7(4) . . ?
O4 C10 C12 121.3(4) . . ?
O4 C10 C13 119.8(4) . . ?
C12 C10 C13 118.9(4) . . ?
C1 C11 C12 120.5(4) . . ?
C1 C11 C9 118.9(4) . . ?
C12 C11 C9 120.6(4) . . ?
C4 C12 C11 118.6(4) . . ?
C4 C12 C10 120.2(4) . . ?
C11 C12 C10 121.2(4) . . ?
C5 C13 C14 120.8(4) . . ?
C5 C13 C10 119.8(4) . . ?
C14 C13 C10 119.4(4) . . ?
C13 C14 C8 119.0(4) . . ?
C13 C14 C9 122.1(4) . . ?
C8 C14 C9 118.9(4) . . ?
O5 C15 C20 123.6(4) . . ?
O5 C15 C16 117.7(4) . . ?
C20 C15 C16 118.7(4) . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
O6 C18 C17 117.5(4) . . ?
O6 C18 C19 122.2(4) . . ?
C17 C18 C19 120.3(4) . . ?
C18 C19 C20 118.1(4) . . ?
C18 C19 C28 120.4(4) . . ?
C20 C19 C28 121.6(4) . . ?
C15 C20 C19 120.9(4) . . ?
C15 C20 C21 119.3(4) . . ?
C19 C20 C21 119.8(4) . . ?
O7 C21 C20 121.8(4) . . ?
O7 C21 C22 119.9(4) . . ?
C20 C21 C22 118.4(4) . . ?
C27 C22 C23 119.2(4) . . ?
C27 C22 C21 121.7(4) . . ?
C23 C22 C21 119.0(4) . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 120.7(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.4(4) . . ?
C26 C27 C28 120.3(4) . . ?
C22 C27 C28 119.4(4) . . ?
O8 C28 C19 121.5(4) . . ?
O8 C28 C27 119.3(4) . . ?
C19 C28 C27 119.1(4) . . ?
O9 C29 C42 124.4(4) . . ?
O9 C29 C30 116.9(4) . . ?
C42 C29 C30 118.7(4) . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 120.5(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
O10 C32 C33 122.9(4) . . ?
O10 C32 C31 116.7(4) . . ?
C33 C32 C31 120.4(4) . . ?
C32 C33 C42 119.1(4) . . ?
C32 C33 C34 120.6(4) . . ?
C42 C33 C34 120.2(4) . . ?
O12 C34 C33 120.4(4) . . ?
O12 C34 C35 119.9(4) . . ?
C33 C34 C35 119.6(4) . . ?
C36 C35 C40 120.4(4) . . ?
C36 C35 C34 119.7(4) . . ?
C40 C35 C34 119.9(4) . . ?
C35 C36 C37 120.1(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.6(4) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 121.3(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C40 119.0(5) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C35 C40 C39 119.6(5) . . ?
C35 C40 C41 121.7(4) . . ?
C39 C40 C41 118.6(4) . . ?
O11 C41 C40 120.4(4) . . ?
O11 C41 C42 121.5(4) . . ?
C40 C41 C42 118.1(4) . . ?
C29 C42 C33 120.3(4) . . ?
C29 C42 C41 119.4(4) . . ?
C33 C42 C41 120.3(4) . . ?
O13 C43 C56 124.6(4) . . ?
O13 C43 C44 116.8(4) . . ?
C56 C43 C44 118.6(4) . . ?
C45 C44 C43 120.7(5) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 121.2(5) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
O14 C46 C45 117.2(4) . . ?
O14 C46 C47 122.8(5) . . ?
C45 C46 C47 120.1(4) . . ?
C46 C47 C56 118.8(4) . . ?
C46 C47 C48 120.2(4) . . ?
C56 C47 C48 120.9(4) . . ?
O16 C48 C47 121.1(4) . . ?
O16 C48 C49 119.1(4) . . ?
C47 C48 C49 119.7(4) . . ?
C50 C49 C54 119.9(4) . . ?
C50 C49 C48 120.6(4) . . ?
C54 C49 C48 119.5(4) . . ?
C51 C50 C49 120.6(5) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 120.3(5) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 120.9(5) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C52 C53 C54 118.9(5) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C49 C54 C53 119.4(4) . . ?
C49 C54 C55 121.8(4) . . ?
C53 C54 C55 118.8(4) . . ?
O15 C55 C56 121.7(4) . . ?
O15 C55 C54 120.5(4) . . ?
C56 C55 C54 117.8(4) . . ?
C43 C56 C47 120.5(4) . . ?
C43 C56 C55 119.3(4) . . ?
C47 C56 C55 120.2(4) . . ?
O17 C57 C70 124.4(4) . . ?
O17 C57 C58 116.8(4) . . ?
C70 C57 C58 118.8(4) . . ?
C59 C58 C57 121.0(5) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 120.9(4) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
O18 C60 C61 123.8(4) . . ?
O18 C60 C59 116.8(4) . . ?
C61 C60 C59 119.4(4) . . ?
C60 C61 C70 119.6(4) . . ?
C60 C61 C62 119.5(4) . . ?
C70 C61 C62 120.9(4) . . ?
O20 C62 C61 121.5(4) . . ?
O20 C62 C63 119.6(4) . . ?
C61 C62 C63 119.0(4) . . ?
C64 C63 C68 120.0(4) . . ?
C64 C63 C62 120.3(4) . . ?
C68 C63 C62 119.6(4) . . ?
C63 C64 C65 120.3(5) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C66 119.9(4) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C67 C66 C65 120.7(4) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 119.5(4) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C63 C68 C67 119.6(4) . . ?
C63 C68 C69 121.4(4) . . ?
C67 C68 C69 119.0(4) . . ?
O19 C69 C70 121.4(4) . . ?
O19 C69 C68 119.9(4) . . ?
C70 C69 C68 118.7(4) . . ?
C57 C70 C61 120.3(4) . . ?
C57 C70 C69 119.5(4) . . ?
C61 C70 C69 120.2(4) . . ?
O21 C71 C84 124.6(4) . . ?
O21 C71 C72 117.2(4) . . ?
C84 C71 C72 118.2(4) . . ?
C73 C72 C71 121.4(4) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C72 C73 C74 121.0(5) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 H73 119.5 . . ?
O22 C74 C75 124.1(4) . . ?
O22 C74 C73 116.7(4) . . ?
C75 C74 C73 119.2(5) . . ?
C74 C75 C84 119.4(4) . . ?
C74 C75 C76 120.2(4) . . ?
C84 C75 C76 120.4(4) . . ?
O24 C76 C75 120.5(4) . . ?
O24 C76 C77 120.0(4) . . ?
C75 C76 C77 119.5(4) . . ?
C78 C77 C82 120.2(5) . . ?
C78 C77 C76 119.5(4) . . ?
C82 C77 C76 120.2(4) . . ?
C79 C78 C77 120.4(5) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C80 C79 C78 119.6(4) . . ?
C80 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C79 C80 C81 121.7(5) . . ?
C79 C80 H80 119.1 . . ?
C81 C80 H80 119.1 . . ?
C80 C81 C82 118.3(5) . . ?
C80 C81 H81 120.9 . . ?
C82 C81 H81 120.9 . . ?
C77 C82 C81 119.8(4) . . ?
C77 C82 C83 121.8(4) . . ?
C81 C82 C83 118.4(4) . . ?
O23 C83 C82 121.1(4) . . ?
O23 C83 C84 121.0(4) . . ?
C82 C83 C84 117.9(4) . . ?
C71 C84 C75 120.7(4) . . ?
C71 C84 C83 119.1(4) . . ?
C75 C84 C83 120.2(4) . . ?
O25 C85 C98 123.8(4) . . ?
O25 C85 C86 117.3(4) . . ?
C98 C85 C86 118.9(4) . . ?
C87 C86 C85 120.5(5) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C86 C87 C88 121.5(5) . . ?
C86 C87 H87 119.2 . . ?
C88 C87 H87 119.2 . . ?
O26 C88 C87 117.1(4) . . ?
O26 C88 C89 123.6(4) . . ?
C87 C88 C89 119.4(4) . . ?
C88 C89 C98 118.9(4) . . ?
C88 C89 C90 119.9(4) . . ?
C98 C89 C90 121.2(4) . . ?
O28 C90 C89 121.3(4) . . ?
O28 C90 C91 119.4(4) . . ?
C89 C90 C91 119.3(4) . . ?
C92 C91 C96 121.4(4) . . ?
C92 C91 C90 119.2(4) . . ?
C96 C91 C90 119.5(4) . . ?
C91 C92 C93 119.0(4) . . ?
C91 C92 H92 120.5 . . ?
C93 C92 H92 120.5 . . ?
C94 C93 C92 120.3(4) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C95 C94 C93 121.1(4) . . ?
C95 C94 H94 119.5 . . ?
C93 C94 H94 119.5 . . ?
C94 C95 C96 118.9(5) . . ?
C94 C95 H95 120.6 . . ?
C96 C95 H95 120.6 . . ?
C91 C96 C95 119.4(5) . . ?
C91 C96 C97 121.9(4) . . ?
C95 C96 C97 118.7(4) . . ?
O27 C97 C96 120.3(4) . . ?
O27 C97 C98 121.0(4) . . ?
C96 C97 C98 118.6(4) . . ?
C85 C98 C89 120.9(4) . . ?
C85 C98 C97 119.6(4) . . ?
C89 C98 C97 119.5(4) . . ?
O29 C99 C100 116.3(4) . . ?
O29 C99 C112 123.6(4) . . ?
C100 C99 C112 120.1(4) . . ?
C101 C100 C99 121.2(4) . . ?
C101 C100 H100 119.4 . . ?
C99 C100 H100 119.4 . . ?
C100 C101 C102 120.9(4) . . ?
C100 C101 H101 119.6 . . ?
C102 C101 H101 119.6 . . ?
O30 C102 C103 125.2(4) . . ?
O30 C102 C101 116.8(4) . . ?
C103 C102 C101 117.9(4) . . ?
C102 C103 C112 121.3(4) . . ?
C102 C103 C104 118.2(4) . . ?
C112 C103 C104 120.5(4) . . ?
O32 C104 C103 121.5(4) . . ?
O32 C104 C105 120.7(4) . . ?
C103 C104 C105 117.8(4) . . ?
C110 C105 C106 119.8(4) . . ?
C110 C105 C104 122.1(4) . . ?
C106 C105 C104 118.1(4) . . ?
C107 C106 C105 118.7(5) . . ?
C107 C106 H106 120.7 . . ?
C105 C106 H106 120.7 . . ?
C106 C107 C108 120.5(4) . . ?
C106 C107 H107 119.8 . . ?
C108 C107 H107 119.8 . . ?
C109 C108 C107 120.1(5) . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C110 C109 C108 120.4(5) . . ?
C110 C109 H109 119.8 . . ?
C108 C109 H109 119.8 . . ?
C109 C110 C105 120.5(4) . . ?
C109 C110 C111 119.8(4) . . ?
C105 C110 C111 119.6(4) . . ?
O31 C111 C112 121.2(4) . . ?
O31 C111 C110 119.8(4) . . ?
C112 C111 C110 119.1(4) . . ?
C99 C112 C103 118.6(4) . . ?
C99 C112 C111 120.5(4) . . ?
C103 C112 C111 120.9(4) . . ?

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
O1 C1 C2 C3 179.7(4) . . . . ?
C11 C1 C2 C3 -0.2(7) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C2 C3 C4 O2 -179.1(4) . . . . ?
C2 C3 C4 C12 -0.6(7) . . . . ?
C13 C5 C6 C7 1.3(7) . . . . ?
C5 C6 C7 C8 -1.5(7) . . . . ?
C6 C7 C8 C14 0.4(7) . . . . ?
O1 C1 C11 C12 179.6(4) . . . . ?
C2 C1 C11 C12 -0.6(7) . . . . ?
O1 C1 C11 C9 -0.4(7) . . . . ?
C2 C1 C11 C9 179.5(4) . . . . ?
O3 C9 C11 C1 -1.4(7) . . . . ?
C14 C9 C11 C1 178.4(4) . . . . ?
O3 C9 C11 C12 178.7(4) . . . . ?
C14 C9 C11 C12 -1.6(6) . . . . ?
O2 C4 C12 C11 178.3(4) . . . . ?
C3 C4 C12 C11 -0.1(7) . . . . ?
O2 C4 C12 C10 -1.3(7) . . . . ?
C3 C4 C12 C10 -179.7(4) . . . . ?
C1 C11 C12 C4 0.7(7) . . . . ?
C9 C11 C12 C4 -179.4(4) . . . . ?
C1 C11 C12 C10 -179.7(4) . . . . ?
C9 C11 C12 C10 0.2(7) . . . . ?
O4 C10 C12 C4 0.0(7) . . . . ?
C13 C10 C12 C4 180.0(4) . . . . ?
O4 C10 C12 C11 -179.6(4) . . . . ?
C13 C10 C12 C11 0.4(7) . . . . ?
C6 C5 C13 C14 0.1(7) . . . . ?
C6 C5 C13 C10 -178.9(4) . . . . ?
O4 C10 C13 C5 -0.6(7) . . . . ?
C12 C10 C13 C5 179.5(4) . . . . ?
O4 C10 C13 C14 -179.6(4) . . . . ?
C12 C10 C13 C14 0.4(6) . . . . ?
C5 C13 C14 C8 -1.3(7) . . . . ?
C10 C13 C14 C8 177.7(4) . . . . ?
C5 C13 C14 C9 179.1(4) . . . . ?
C10 C13 C14 C9 -1.8(7) . . . . ?
C7 C8 C14 C13 1.0(7) . . . . ?
C7 C8 C14 C9 -179.4(4) . . . . ?
O3 C9 C14 C13 -177.9(4) . . . . ?
C11 C9 C14 C13 2.4(6) . . . . ?
O3 C9 C14 C8 2.5(7) . . . . ?
C11 C9 C14 C8 -177.2(4) . . . . ?
O5 C15 C16 C17 -179.5(4) . . . . ?
C20 C15 C16 C17 1.4(7) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C16 C17 C18 O6 -179.4(4) . . . . ?
C16 C17 C18 C19 -1.7(7) . . . . ?
O6 C18 C19 C20 178.7(4) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
O6 C18 C19 C28 -0.4(7) . . . . ?
C17 C18 C19 C28 -178.1(4) . . . . ?
O5 C15 C20 C19 179.0(4) . . . . ?
C16 C15 C20 C19 -2.0(7) . . . . ?
O5 C15 C20 C21 -0.9(7) . . . . ?
C16 C15 C20 C21 178.2(4) . . . . ?
C18 C19 C20 C15 0.8(7) . . . . ?
C28 C19 C20 C15 179.9(4) . . . . ?
C18 C19 C20 C21 -179.4(4) . . . . ?
C28 C19 C20 C21 -0.3(7) . . . . ?
C15 C20 C21 O7 1.3(7) . . . . ?
C19 C20 C21 O7 -178.6(4) . . . . ?
C15 C20 C21 C22 -177.7(4) . . . . ?
C19 C20 C21 C22 2.4(6) . . . . ?
O7 C21 C22 C27 179.3(4) . . . . ?
C20 C21 C22 C27 -1.7(6) . . . . ?
O7 C21 C22 C23 -0.5(7) . . . . ?
C20 C21 C22 C23 178.5(4) . . . . ?
C27 C22 C23 C24 1.5(7) . . . . ?
C21 C22 C23 C24 -178.8(4) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C25 C26 C27 C22 0.6(7) . . . . ?
C25 C26 C27 C28 -179.8(4) . . . . ?
C23 C22 C27 C26 -1.8(7) . . . . ?
C21 C22 C27 C26 178.5(4) . . . . ?
C23 C22 C27 C28 178.7(4) . . . . ?
C21 C22 C27 C28 -1.1(6) . . . . ?
C18 C19 C28 O8 -2.7(7) . . . . ?
C20 C19 C28 O8 178.2(4) . . . . ?
C18 C19 C28 C27 176.5(4) . . . . ?
C20 C19 C28 C27 -2.6(7) . . . . ?
C26 C27 C28 O8 2.9(7) . . . . ?
C22 C27 C28 O8 -177.5(4) . . . . ?
C26 C27 C28 C19 -176.3(4) . . . . ?
C22 C27 C28 C19 3.3(6) . . . . ?
O9 C29 C30 C31 179.9(4) . . . . ?
C42 C29 C30 C31 0.1(7) . . . . ?
C29 C30 C31 C32 0.5(7) . . . . ?
C30 C31 C32 O10 179.6(4) . . . . ?
C30 C31 C32 C33 -0.8(7) . . . . ?
O10 C32 C33 C42 -179.9(4) . . . . ?
C31 C32 C33 C42 0.5(7) . . . . ?
O10 C32 C33 C34 1.2(7) . . . . ?
C31 C32 C33 C34 -178.4(4) . . . . ?
C32 C33 C34 O12 -2.3(7) . . . . ?
C42 C33 C34 O12 178.7(4) . . . . ?
C32 C33 C34 C35 177.1(4) . . . . ?
C42 C33 C34 C35 -1.8(7) . . . . ?
O12 C34 C35 C36 2.2(7) . . . . ?
C33 C34 C35 C36 -177.2(4) . . . . ?
O12 C34 C35 C40 -178.3(4) . . . . ?
C33 C34 C35 C40 2.2(7) . . . . ?
C40 C35 C36 C37 -0.6(7) . . . . ?
C34 C35 C36 C37 178.9(5) . . . . ?
C35 C36 C37 C38 1.0(7) . . . . ?
C36 C37 C38 C39 -0.9(8) . . . . ?
C37 C38 C39 C40 0.3(7) . . . . ?
C36 C35 C40 C39 0.0(7) . . . . ?
C34 C35 C40 C39 -179.4(4) . . . . ?
C36 C35 C40 C41 179.1(4) . . . . ?
C34 C35 C40 C41 -0.3(7) . . . . ?
C38 C39 C40 C35 0.1(7) . . . . ?
C38 C39 C40 C41 -179.1(4) . . . . ?
C35 C40 C41 O11 179.2(4) . . . . ?
C39 C40 C41 O11 -1.7(7) . . . . ?
C35 C40 C41 C42 -2.0(7) . . . . ?
C39 C40 C41 C42 177.1(4) . . . . ?
O9 C29 C42 C33 179.9(4) . . . . ?
C30 C29 C42 C33 -0.4(7) . . . . ?
O9 C29 C42 C41 -0.6(7) . . . . ?
C30 C29 C42 C41 179.1(4) . . . . ?
C32 C33 C42 C29 0.1(7) . . . . ?
C34 C33 C42 C29 179.0(4) . . . . ?
C32 C33 C42 C41 -179.4(4) . . . . ?
C34 C33 C42 C41 -0.5(7) . . . . ?
O11 C41 C42 C29 1.6(7) . . . . ?
C40 C41 C42 C29 -177.1(4) . . . . ?
O11 C41 C42 C33 -178.8(4) . . . . ?
C40 C41 C42 C33 2.4(7) . . . . ?
O13 C43 C44 C45 179.3(4) . . . . ?
C56 C43 C44 C45 -1.5(7) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C44 C45 C46 O14 -179.6(4) . . . . ?
C44 C45 C46 C47 1.3(7) . . . . ?
O14 C46 C47 C56 -179.7(4) . . . . ?
C45 C46 C47 C56 -0.7(7) . . . . ?
O14 C46 C47 C48 0.5(7) . . . . ?
C45 C46 C47 C48 179.6(5) . . . . ?
C46 C47 C48 O16 0.4(7) . . . . ?
C56 C47 C48 O16 -179.3(4) . . . . ?
C46 C47 C48 C49 -178.5(4) . . . . ?
C56 C47 C48 C49 1.8(7) . . . . ?
O16 C48 C49 C50 0.5(7) . . . . ?
C47 C48 C49 C50 179.5(4) . . . . ?
O16 C48 C49 C54 179.7(4) . . . . ?
C47 C48 C49 C54 -1.4(7) . . . . ?
C54 C49 C50 C51 -0.3(7) . . . . ?
C48 C49 C50 C51 178.9(5) . . . . ?
C49 C50 C51 C52 -0.3(8) . . . . ?
C50 C51 C52 C53 0.6(8) . . . . ?
C51 C52 C53 C54 -0.3(8) . . . . ?
C50 C49 C54 C53 0.5(7) . . . . ?
C48 C49 C54 C53 -178.7(4) . . . . ?
C50 C49 C54 C55 179.5(4) . . . . ?
C48 C49 C54 C55 0.4(7) . . . . ?
C52 C53 C54 C49 -0.2(7) . . . . ?
C52 C53 C54 C55 -179.3(4) . . . . ?
C49 C54 C55 O15 -179.5(5) . . . . ?
C53 C54 C55 O15 -0.5(7) . . . . ?
C49 C54 C55 C56 0.3(7) . . . . ?
C53 C54 C55 C56 179.3(4) . . . . ?
O13 C43 C56 C47 -178.8(4) . . . . ?
C44 C43 C56 C47 2.1(7) . . . . ?
O13 C43 C56 C55 1.0(7) . . . . ?
C44 C43 C56 C55 -178.1(4) . . . . ?
C46 C47 C56 C43 -1.0(7) . . . . ?
C48 C47 C56 C43 178.7(5) . . . . ?
C46 C47 C56 C55 179.2(4) . . . . ?
C48 C47 C56 C55 -1.1(7) . . . . ?
O15 C55 C56 C43 0.1(7) . . . . ?
C54 C55 C56 C43 -179.7(4) . . . . ?
O15 C55 C56 C47 179.9(4) . . . . ?
C54 C55 C56 C47 0.1(6) . . . . ?
O17 C57 C58 C59 -179.4(5) . . . . ?
C70 C57 C58 C59 0.6(7) . . . . ?
C57 C58 C59 C60 -0.7(8) . . . . ?
C58 C59 C60 O18 -178.3(4) . . . . ?
C58 C59 C60 C61 0.5(7) . . . . ?
O18 C60 C61 C70 178.5(4) . . . . ?
C59 C60 C61 C70 -0.1(7) . . . . ?
O18 C60 C61 C62 -1.4(7) . . . . ?
C59 C60 C61 C62 179.9(5) . . . . ?
C60 C61 C62 O20 -1.7(7) . . . . ?
C70 C61 C62 O20 178.4(4) . . . . ?
C60 C61 C62 C63 177.6(4) . . . . ?
C70 C61 C62 C63 -2.4(6) . . . . ?
O20 C62 C63 C64 2.3(7) . . . . ?
C61 C62 C63 C64 -177.0(4) . . . . ?
O20 C62 C63 C68 -177.8(4) . . . . ?
C61 C62 C63 C68 2.9(6) . . . . ?
C68 C63 C64 C65 0.2(7) . . . . ?
C62 C63 C64 C65 -179.9(4) . . . . ?
C63 C64 C65 C66 0.3(7) . . . . ?
C64 C65 C66 C67 -0.4(7) . . . . ?
C65 C66 C67 C68 -0.1(7) . . . . ?
C64 C63 C68 C67 -0.7(7) . . . . ?
C62 C63 C68 C67 179.4(4) . . . . ?
C64 C63 C68 C69 179.5(4) . . . . ?
C62 C63 C68 C69 -0.4(7) . . . . ?
C66 C67 C68 C63 0.6(7) . . . . ?
C66 C67 C68 C69 -179.6(4) . . . . ?
C63 C68 C69 O19 176.6(4) . . . . ?
C67 C68 C69 O19 -3.2(7) . . . . ?
C63 C68 C69 C70 -2.6(7) . . . . ?
C67 C68 C69 C70 177.5(4) . . . . ?
O17 C57 C70 C61 179.7(4) . . . . ?
C58 C57 C70 C61 -0.3(7) . . . . ?
O17 C57 C70 C69 0.5(7) . . . . ?
C58 C57 C70 C69 -179.6(4) . . . . ?
C60 C61 C70 C57 0.1(7) . . . . ?
C62 C61 C70 C57 -180.0(4) . . . . ?
C60 C61 C70 C69 179.3(4) . . . . ?
C62 C61 C70 C69 -0.7(7) . . . . ?
O19 C69 C70 C57 3.2(7) . . . . ?
C68 C69 C70 C57 -177.5(4) . . . . ?
O19 C69 C70 C61 -176.0(4) . . . . ?
C68 C69 C70 C61 3.2(6) . . . . ?
O21 C71 C72 C73 178.7(5) . . . . ?
C84 C71 C72 C73 -1.6(7) . . . . ?
C71 C72 C73 C74 1.3(8) . . . . ?
C72 C73 C74 O22 179.2(5) . . . . ?
C72 C73 C74 C75 -0.4(8) . . . . ?
O22 C74 C75 C84 -179.7(4) . . . . ?
C73 C74 C75 C84 -0.1(7) . . . . ?
O22 C74 C75 C76 -1.1(7) . . . . ?
C73 C74 C75 C76 178.5(4) . . . . ?
C74 C75 C76 O24 -1.9(7) . . . . ?
C84 C75 C76 O24 176.7(4) . . . . ?
C74 C75 C76 C77 179.0(4) . . . . ?
C84 C75 C76 C77 -2.4(6) . . . . ?
O24 C76 C77 C78 1.3(7) . . . . ?
C75 C76 C77 C78 -179.6(4) . . . . ?
O24 C76 C77 C82 -177.7(4) . . . . ?
C75 C76 C77 C82 1.4(7) . . . . ?
C82 C77 C78 C79 0.1(7) . . . . ?
C76 C77 C78 C79 -178.9(4) . . . . ?
C77 C78 C79 C80 -1.1(7) . . . . ?
C78 C79 C80 C81 1.3(8) . . . . ?
C79 C80 C81 C82 -0.5(8) . . . . ?
C78 C77 C82 C81 0.7(7) . . . . ?
C76 C77 C82 C81 179.7(4) . . . . ?
C78 C77 C82 C83 -178.3(4) . . . . ?
C76 C77 C82 C83 0.7(7) . . . . ?
C80 C81 C82 C77 -0.5(7) . . . . ?
C80 C81 C82 C83 178.6(4) . . . . ?
C77 C82 C83 O23 177.5(5) . . . . ?
C81 C82 C83 O23 -1.6(7) . . . . ?
C77 C82 C83 C84 -1.7(7) . . . . ?
C81 C82 C83 C84 179.2(4) . . . . ?
O21 C71 C84 C75 -179.3(4) . . . . ?
C72 C71 C84 C75 1.0(7) . . . . ?
O21 C71 C84 C83 0.6(7) . . . . ?
C72 C71 C84 C83 -179.1(4) . . . . ?
C74 C75 C84 C71 -0.2(7) . . . . ?
C76 C75 C84 C71 -178.8(4) . . . . ?
C74 C75 C84 C83 179.9(4) . . . . ?
C76 C75 C84 C83 1.3(7) . . . . ?
O23 C83 C84 C71 1.6(7) . . . . ?
C82 C83 C84 C71 -179.2(4) . . . . ?
O23 C83 C84 C75 -178.5(4) . . . . ?
C82 C83 C84 C75 0.7(6) . . . . ?
O25 C85 C86 C87 179.2(5) . . . . ?
C98 C85 C86 C87 0.0(8) . . . . ?
C85 C86 C87 C88 0.2(8) . . . . ?
C86 C87 C88 O26 -179.1(5) . . . . ?
C86 C87 C88 C89 0.3(7) . . . . ?
O26 C88 C89 C98 178.5(4) . . . . ?
C87 C88 C89 C98 -0.9(7) . . . . ?
O26 C88 C89 C90 -0.4(7) . . . . ?
C87 C88 C89 C90 -179.8(4) . . . . ?
C88 C89 C90 O28 -2.2(7) . . . . ?
C98 C89 C90 O28 178.9(4) . . . . ?
C88 C89 C90 C91 178.5(4) . . . . ?
C98 C89 C90 C91 -0.4(6) . . . . ?
O28 C90 C91 C92 0.6(7) . . . . ?
C89 C90 C91 C92 179.9(4) . . . . ?
O28 C90 C91 C96 -179.3(4) . . . . ?
C89 C90 C91 C96 0.0(6) . . . . ?
C96 C91 C92 C93 -0.4(7) . . . . ?
C90 C91 C92 C93 179.7(4) . . . . ?
C91 C92 C93 C94 -0.6(7) . . . . ?
C92 C93 C94 C95 1.3(7) . . . . ?
C93 C94 C95 C96 -1.0(7) . . . . ?
C92 C91 C96 C95 0.6(7) . . . . ?
C90 C91 C96 C95 -179.4(4) . . . . ?
C92 C91 C96 C97 -178.6(4) . . . . ?
C90 C91 C96 C97 1.3(7) . . . . ?
C94 C95 C96 C91 0.1(7) . . . . ?
C94 C95 C96 C97 179.3(4) . . . . ?
C91 C96 C97 O27 178.7(4) . . . . ?
C95 C96 C97 O27 -0.6(7) . . . . ?
C91 C96 C97 C98 -2.2(7) . . . . ?
C95 C96 C97 C98 178.5(4) . . . . ?
O25 C85 C98 C89 -179.8(4) . . . . ?
C86 C85 C98 C89 -0.6(7) . . . . ?
O25 C85 C98 C97 0.7(7) . . . . ?
C86 C85 C98 C97 179.9(4) . . . . ?
C88 C89 C98 C85 1.0(7) . . . . ?
C90 C89 C98 C85 179.9(4) . . . . ?
C88 C89 C98 C97 -179.4(4) . . . . ?
C90 C89 C98 C97 -0.5(6) . . . . ?
O27 C97 C98 C85 0.4(7) . . . . ?
C96 C97 C98 C85 -178.7(4) . . . . ?
O27 C97 C98 C89 -179.1(4) . . . . ?
C96 C97 C98 C89 1.8(6) . . . . ?
O29 C99 C100 C101 179.8(4) . . . . ?
C112 C99 C100 C101 -1.1(7) . . . . ?
C99 C100 C101 C102 1.9(7) . . . . ?
C100 C101 C102 O30 179.7(4) . . . . ?
C100 C101 C102 C103 -1.4(7) . . . . ?
O30 C102 C103 C112 179.0(4) . . . . ?
C101 C102 C103 C112 0.2(7) . . . . ?
O30 C102 C103 C104 0.9(7) . . . . ?
C101 C102 C103 C104 -177.8(4) . . . . ?
C102 C103 C104 O32 0.1(7) . . . . ?
C112 C103 C104 O32 -178.0(4) . . . . ?
C102 C103 C104 C105 179.2(4) . . . . ?
C112 C103 C104 C105 1.2(6) . . . . ?
O32 C104 C105 C110 177.8(4) . . . . ?
C103 C104 C105 C110 -1.3(7) . . . . ?
O32 C104 C105 C106 -0.2(7) . . . . ?
C103 C104 C105 C106 -179.4(4) . . . . ?
C110 C105 C106 C107 1.7(7) . . . . ?
C104 C105 C106 C107 179.8(4) . . . . ?
C105 C106 C107 C108 -1.4(7) . . . . ?
C106 C107 C108 C109 0.1(7) . . . . ?
C107 C108 C109 C110 1.0(7) . . . . ?
C108 C109 C110 C105 -0.6(7) . . . . ?
C108 C109 C110 C111 180.0(4) . . . . ?
C106 C105 C110 C109 -0.7(7) . . . . ?
C104 C105 C110 C109 -178.7(4) . . . . ?
C106 C105 C110 C111 178.6(4) . . . . ?
C104 C105 C110 C111 0.6(7) . . . . ?
C109 C110 C111 O31 -0.9(7) . . . . ?
C105 C110 C111 O31 179.7(4) . . . . ?
C109 C110 C111 C112 179.6(4) . . . . ?
C105 C110 C111 C112 0.2(7) . . . . ?
O29 C99 C112 C103 178.9(4) . . . . ?
C100 C99 C112 C103 -0.1(7) . . . . ?
O29 C99 C112 C111 -2.2(7) . . . . ?
C100 C99 C112 C111 178.8(4) . . . . ?
C102 C103 C112 C99 0.5(7) . . . . ?
C104 C103 C112 C99 178.5(4) . . . . ?
C102 C103 C112 C111 -178.4(4) . . . . ?
C104 C103 C112 C111 -0.4(7) . . . . ?
O31 C111 C112 C99 1.3(7) . . . . ?
C110 C111 C112 C99 -179.2(4) . . . . ?
O31 C111 C112 C103 -179.8(4) . . . . ?
C110 C111 C112 C103 -0.4(7) . . . . ?

_refine_diff_density_max         0.216
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetic acid'
