# Electronic Supplementary Material (ESI) for Green Chemistry.
# 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_pna21
_database_code_depnum_ccdc_archive 'CCDC 1406681'
_audit_update_record             
;
2015-06-14 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
_audit_creation_date             2015-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H20 O6'
_chemical_formula_sum            'C19 H20 O6'
_chemical_formula_weight         344.35
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   23.0884(7)
_cell_length_b                   10.4956(4)
_cell_length_c                   7.3329(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1776.96(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.47
_cell_measurement_theta_min      3.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0702 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.8115.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.051
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9555
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.719
_diffrn_reflns_theta_min         3.829
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                2832
_reflns_number_total             3093
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 1197 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.98017(6) 0.28031(16) 0.9279(2) 0.0282(4) Uani 1 1 d . . . . .
O2 O 0.77643(6) 0.16527(16) 0.6993(2) 0.0261(4) Uani 1 1 d . . . . .
O3 O 0.47334(6) 0.25136(16) 0.4251(2) 0.0268(4) Uani 1 1 d . . . . .
O4 O 0.40980(7) 0.08963(17) 0.4103(3) 0.0308(4) Uani 1 1 d . . . . .
O5 O 0.28772(7) 0.47073(17) 0.2092(2) 0.0303(4) Uani 1 1 d . . . . .
O6 O 0.81885(7) -0.02579(18) 0.7321(3) 0.0361(5) Uani 1 1 d . . . . .
C1 C 1.03544(10) 0.3006(3) 0.9891(4) 0.0287(6) Uani 1 1 d . . . . .
H1 H 1.0527 0.3821 1.0042 0.034 Uiso 1 1 calc R . . . .
C2 C 0.97255(10) 0.1504(2) 0.9250(3) 0.0251(5) Uani 1 1 d . . . . .
C3 C 0.91852(10) 0.0994(3) 0.8624(3) 0.0257(5) Uani 1 1 d . . . . .
H3 H 0.9155 0.0091 0.8634 0.031 Uiso 1 1 calc R . . . .
C4 C 0.87203(10) 0.1622(2) 0.8029(3) 0.0264(5) Uani 1 1 d . . . . .
H4 H 0.8717 0.2526 0.7997 0.032 Uiso 1 1 calc R . . . .
C5 C 0.82132(10) 0.0891(2) 0.7423(3) 0.0255(5) Uani 1 1 d . . . . .
C6 C 0.72393(9) 0.1000(2) 0.6434(3) 0.0266(5) Uani 1 1 d . . . . .
H6A H 0.7119 0.0386 0.7387 0.032 Uiso 1 1 calc R . . . .
H6B H 0.7308 0.0524 0.5289 0.032 Uiso 1 1 calc R . . . .
C7 C 0.67726(9) 0.1987(3) 0.6149(3) 0.0266(5) Uani 1 1 d . . . . .
H7A H 0.6889 0.2578 0.5163 0.032 Uiso 1 1 calc R . . . .
H7B H 0.6720 0.2489 0.7280 0.032 Uiso 1 1 calc R . . . .
C8 C 0.62030(9) 0.1336(3) 0.5641(3) 0.0260(5) Uani 1 1 d . . . . .
H8A H 0.6268 0.0776 0.4574 0.031 Uiso 1 1 calc R . . . .
H8B H 0.6076 0.0793 0.6670 0.031 Uiso 1 1 calc R . . . .
C9 C 0.57237(9) 0.2286(2) 0.5188(3) 0.0261(5) Uani 1 1 d . . . . .
H9A H 0.5668 0.2878 0.6225 0.031 Uiso 1 1 calc R . . . .
H9B H 0.5835 0.2793 0.4106 0.031 Uiso 1 1 calc R . . . .
C10 C 0.51663(9) 0.1587(2) 0.4810(3) 0.0260(5) Uani 1 1 d . . . . .
H10A H 0.5226 0.0950 0.3831 0.031 Uiso 1 1 calc R . . . .
H10B H 0.5035 0.1134 0.5921 0.031 Uiso 1 1 calc R . . . .
C11 C 0.42085(10) 0.2020(2) 0.3904(3) 0.0235(5) Uani 1 1 d . . . . .
C12 C 0.37956(10) 0.2981(2) 0.3261(3) 0.0256(5) Uani 1 1 d . . . . .
H12 H 0.3902 0.3855 0.3230 0.031 Uiso 1 1 calc R . . . .
C13 C 0.32699(10) 0.2621(3) 0.2721(3) 0.0262(5) Uani 1 1 d . . . . .
H13 H 0.3192 0.1733 0.2766 0.031 Uiso 1 1 calc R . . . .
C14 C 0.28072(10) 0.3410(2) 0.2080(3) 0.0252(5) Uani 1 1 d . . . . .
C15 C 0.22675(10) 0.3111(3) 0.1489(3) 0.0292(6) Uani 1 1 d . . . . .
H15 H 0.2111 0.2280 0.1351 0.035 Uiso 1 1 calc R . . . .
C16 C 0.19828(10) 0.4278(3) 0.1118(3) 0.0302(6) Uani 1 1 d . . . . .
H16 H 0.1598 0.4383 0.0683 0.036 Uiso 1 1 calc R . . . .
C17 C 1.06198(10) 0.1888(3) 1.0252(3) 0.0288(6) Uani 1 1 d . . . . .
H17 H 1.1004 0.1773 1.0689 0.035 Uiso 1 1 calc R . . . .
C18 C 1.02128(9) 0.0920(3) 0.9848(3) 0.0275(6) Uani 1 1 d . . . . .
H18 H 1.0271 0.0028 0.9973 0.033 Uiso 1 1 calc R . . . .
C19 C 0.23628(10) 0.5206(3) 0.1500(4) 0.0326(6) Uani 1 1 d . . . . .
H19 H 0.2285 0.6091 0.1376 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.370(3) . ?
O1 C2 1.375(3) . ?
O2 C5 1.347(3) . ?
O2 C6 1.452(3) . ?
O3 C10 1.454(3) . ?
O3 C11 1.342(3) . ?
O4 C11 1.216(3) . ?
O5 C14 1.371(3) . ?
O5 C19 1.369(3) . ?
O6 C5 1.209(3) . ?
C1 H1 0.9500 . ?
C1 C17 1.351(4) . ?
C2 C3 1.433(3) . ?
C2 C18 1.354(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.333(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.468(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.509(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.528(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.507(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.465(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.332(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.431(3) . ?
C14 C15 1.356(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.417(4) . ?
C16 H16 0.9500 . ?
C16 C19 1.340(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.415(4) . ?
C18 H18 0.9500 . ?
C19 H19 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 O1 C2 106.19(18) . . ?
C5 O2 C6 115.36(18) . . ?
C11 O3 C10 114.58(18) . . ?
C19 O5 C14 105.98(19) . . ?
O1 C1 H1 124.7 . . ?
C17 C1 O1 110.6(2) . . ?
C17 C1 H1 124.7 . . ?
O1 C2 C3 119.2(2) . . ?
C18 C2 O1 109.7(2) . . ?
C18 C2 C3 131.1(2) . . ?
C2 C3 H3 115.8 . . ?
C4 C3 C2 128.4(2) . . ?
C4 C3 H3 115.8 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(2) . . ?
C5 C4 H4 120.6 . . ?
O2 C5 C4 112.0(2) . . ?
O6 C5 O2 122.8(2) . . ?
O6 C5 C4 125.2(2) . . ?
O2 C6 H6A 110.1 . . ?
O2 C6 H6B 110.1 . . ?
O2 C6 C7 108.13(19) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C6 C7 C8 110.0(2) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.7(2) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C8 110.0(2) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
O3 C10 C9 108.25(19) . . ?
O3 C10 H10A 110.0 . . ?
O3 C10 H10B 110.0 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O3 C11 C12 112.5(2) . . ?
O4 C11 O3 122.8(2) . . ?
O4 C11 C12 124.7(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 116.1 . . ?
C12 C13 C14 127.9(3) . . ?
C14 C13 H13 116.1 . . ?
O5 C14 C13 119.0(2) . . ?
C15 C14 O5 109.9(2) . . ?
C15 C14 C13 131.1(3) . . ?
C14 C15 H15 126.6 . . ?
C14 C15 C16 106.7(2) . . ?
C16 C15 H15 126.6 . . ?
C15 C16 H16 126.8 . . ?
C19 C16 C15 106.5(2) . . ?
C19 C16 H16 126.8 . . ?
C1 C17 H17 126.8 . . ?
C1 C17 C18 106.4(2) . . ?
C18 C17 H17 126.8 . . ?
C2 C18 C17 107.1(2) . . ?
C2 C18 H18 126.4 . . ?
C17 C18 H18 126.4 . . ?
O5 C19 H19 124.5 . . ?
C16 C19 O5 110.9(2) . . ?
C16 C19 H19 124.5 . . ?

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
O1 C1 C17 C18 -0.1(3) . . . . ?
O1 C2 C3 C4 0.1(4) . . . . ?
O1 C2 C18 C17 -0.8(3) . . . . ?
O2 C6 C7 C8 -177.48(18) . . . . ?
O3 C11 C12 C13 174.6(2) . . . . ?
O4 C11 C12 C13 -5.0(4) . . . . ?
O5 C14 C15 C16 -0.2(3) . . . . ?
C1 O1 C2 C3 -178.7(2) . . . . ?
C1 O1 C2 C18 0.8(3) . . . . ?
C1 C17 C18 C2 0.5(3) . . . . ?
C2 O1 C1 C17 -0.4(3) . . . . ?
C2 C3 C4 C5 179.1(2) . . . . ?
C3 C2 C18 C17 178.5(2) . . . . ?
C3 C4 C5 O2 175.3(2) . . . . ?
C3 C4 C5 O6 -4.2(4) . . . . ?
C5 O2 C6 C7 175.7(2) . . . . ?
C6 O2 C5 O6 1.4(3) . . . . ?
C6 O2 C5 C4 -178.15(19) . . . . ?
C6 C7 C8 C9 -175.5(2) . . . . ?
C7 C8 C9 C10 -176.6(2) . . . . ?
C8 C9 C10 O3 -175.73(19) . . . . ?
C10 O3 C11 O4 2.4(3) . . . . ?
C10 O3 C11 C12 -177.21(19) . . . . ?
C11 O3 C10 C9 -178.7(2) . . . . ?
C11 C12 C13 C14 179.0(2) . . . . ?
C12 C13 C14 O5 -4.2(4) . . . . ?
C12 C13 C14 C15 179.0(3) . . . . ?
C13 C14 C15 C16 176.8(3) . . . . ?
C14 O5 C19 C16 -0.3(3) . . . . ?
C14 C15 C16 C19 0.1(3) . . . . ?
C15 C16 C19 O5 0.2(3) . . . . ?
C18 C2 C3 C4 -179.1(3) . . . . ?
C19 O5 C14 C13 -177.1(2) . . . . ?
C19 O5 C14 C15 0.3(3) . . . . ?

_olex2_date_sample_data_collection 2015-01-29
_olex2_date_sample_submission    2015-01-19
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Furfural5C_I_hvFanWater1_0ma
_database_code_depnum_ccdc_archive 'CCDC 1408218'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;

_audit_creation_date             2015-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H20 O6'
_chemical_formula_sum            'C19 H20 O6'
_chemical_formula_weight         344.35

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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   22.9356(9)
_cell_length_b                   10.4908(4)
_cell_length_c                   7.3765(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1774.88(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4824
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      29.91

_exptl_crystal_description       Plane
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.215
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10826
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.135
_diffrn_reflns_theta_max         30.036
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.674
_diffrn_reflns_point_group_measured_fraction_full 0.708
_reflns_number_total             3498
_reflns_number_gt                2804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.263
_reflns_Friedel_fraction_max     0.302
_reflns_Friedel_fraction_full    0.367

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+0.5828P] 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 486 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3498
_refine_ls_number_parameters     272
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.038
_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
O0AA O -0.71327(8) -0.03050(19) 0.2727(4) 0.0423(6) Uani 1 1 d . U . A 2
O1AA O -0.52718(8) -0.24690(17) 0.0511(3) 0.0319(4) Uani 1 1 d . U . A 2
O3 O -0.22355(8) -0.33298(19) -0.2260(3) 0.0368(5) Uani 1 1 d . U . B 2
O4 O -0.02002(19) -0.2196(4) -0.4517(5) 0.0295(8) Uani 0.853(5) 1 d . U P C 1
O5 O -0.58938(13) -0.4111(2) 0.0663(5) 0.0351(7) Uani 0.853(5) 1 d . U P A 1
O6 O -0.18177(13) -0.5260(3) -0.2542(5) 0.0430(8) Uani 0.853(5) 1 d . U P C 1
C0AA C -0.76521(13) 0.0182(3) 0.3278(6) 0.0455(9) Uani 1 1 d . U . . .
H0AA H -0.7731 0.1048 0.3390 0.055 Uiso 1 1 calc R U . A 2
C1AA C -0.72014(12) -0.1609(3) 0.2722(5) 0.0356(7) Uani 1 1 d . U . . .
C2AA C -0.67322(14) -0.2394(3) 0.2048(5) 0.0287(8) Uani 0.853(5) 1 d . U P A 1
H2AA H -0.6808 -0.3264 0.1989 0.034 Uiso 0.853(5) 1 calc R U P C 1
C3AA C -0.62033(14) -0.2028(3) 0.1496(6) 0.0269(7) Uani 0.853(5) 1 d . U P A 1
H3AA H -0.6099 -0.1171 0.1524 0.032 Uiso 0.853(5) 1 calc R U P C 1
C5 C -0.57888(15) -0.2990(4) 0.0848(6) 0.0246(8) Uani 0.853(5) 1 d . U P A 1
C6 C -0.48392(11) -0.3395(3) -0.0066(5) 0.0314(6) Uani 1 1 d . U . . .
H6A H -0.4970 -0.3826 -0.1156 0.038 Uiso 1 1 calc R U . A 2
H6B H -0.4781 -0.4029 0.0874 0.038 Uiso 1 1 calc R U . A 2
C7 C -0.42785(11) -0.2695(3) -0.0429(4) 0.0306(6) Uani 1 1 d . U . . .
H7A H -0.4169 -0.2204 0.0631 0.037 Uiso 1 1 calc R U . . .
H7B H -0.4332 -0.2110 -0.1434 0.037 Uiso 1 1 calc R U . . .
C8 C -0.37969(11) -0.3650(3) -0.0884(4) 0.0324(6) Uani 1 1 d . U . . .
H8A H -0.3732 -0.4200 0.0154 0.039 Uiso 1 1 calc R U . . .
H8B H -0.3923 -0.4181 -0.1887 0.039 Uiso 1 1 calc R U . . .
C9 C -0.32285(11) -0.2997(3) -0.1386(4) 0.0315(6) Uani 1 1 d . U . . .
H9A H -0.3282 -0.2506 -0.2488 0.038 Uiso 1 1 calc R U . . .
H9B H -0.3115 -0.2417 -0.0426 0.038 Uiso 1 1 calc R U . . .
C10 C -0.27535(12) -0.3979(3) -0.1673(5) 0.0341(7) Uani 1 1 d . U . . .
H10A H -0.2678 -0.4433 -0.0551 0.041 Uiso 1 1 calc R U . B 2
H10B H -0.2874 -0.4593 -0.2583 0.041 Uiso 1 1 calc R U . B 2
C11 C -0.17958(14) -0.4103(3) -0.2664(6) 0.0278(7) Uani 0.853(5) 1 d . U P C 1
C12 C -0.12828(13) -0.3383(3) -0.3274(5) 0.0262(7) Uani 0.853(5) 1 d . U P C 1
H12 H -0.1284 -0.2497 -0.3246 0.031 Uiso 0.853(5) 1 calc R U P C 1
C13 C -0.08160(13) -0.4010(3) -0.3867(5) 0.0273(7) Uani 0.853(5) 1 d . U P C 1
H13 H -0.0843 -0.4894 -0.3864 0.033 Uiso 0.853(5) 1 calc R U P C 1
C14 C -0.02781(14) -0.3493(3) -0.4507(6) 0.0255(7) Uani 0.853(5) 1 d . U P C 1
C15 C 0.03637(12) -0.1997(3) -0.5143(5) 0.0340(6) Uani 1 1 d . U . . .
H15 H 0.0535 -0.1201 -0.5307 0.041 Uiso 0.853(5) 1 calc R U P C 1
H15A H 0.0551 -0.1235 -0.4860 0.041 Uiso 0.147(5) 1 calc R U P C 2
C16 C 0.06256(12) -0.3116(3) -0.5476(5) 0.0377(7) Uani 1 1 d . U . . .
H16 H 0.1008 -0.3233 -0.5857 0.045 Uiso 1 1 calc R U . . .
C17 C -0.80321(14) -0.0739(3) 0.3635(5) 0.0477(9) Uani 1 1 d . U . . .
H17 H -0.8413 -0.0634 0.4046 0.057 Uiso 1 1 calc R U . . .
C18 C -0.77514(13) -0.1899(3) 0.3277(5) 0.0385(7) Uani 1 1 d . U . . .
H18 H -0.7910 -0.2711 0.3395 0.046 Uiso 1 1 calc R U . . .
C19 C 0.02111(11) -0.4083(3) -0.5142(5) 0.0318(6) Uani 1 1 d . U . . .
H19 H 0.0262 -0.4953 -0.5319 0.038 Uiso 0.853(5) 1 calc R U P C 1
H19A H 0.0271 -0.4926 -0.4797 0.038 Uiso 0.147(5) 1 calc R U P C 2
C1 C -0.0903(7) -0.3754(17) -0.584(3) 0.023(4) Uiso 0.147(5) 1 d . U P B 2
H1 H -0.0969 -0.4675 -0.5768 0.028 Uiso 0.147(5) 1 calc R U P C 2
C2 C -0.1397(8) -0.3038(19) -0.475(3) 0.032(4) Uiso 0.147(5) 1 d . U P B 2
H2 H -0.1248 -0.2247 -0.4217 0.038 Uiso 0.147(5) 1 calc R U P C 2
C3 C -0.6733(8) -0.2237(19) 0.342(3) 0.033(4) Uiso 0.147(5) 1 d . U P A 2
H3 H -0.6779 -0.3158 0.3254 0.040 Uiso 0.147(5) 1 calc R U P C 2
C4 C -0.6169(8) -0.176(2) 0.239(3) 0.028(4) Uiso 0.147(5) 1 d . U P A 2
H4 H -0.6275 -0.1037 0.1607 0.034 Uiso 0.147(5) 1 calc R U P C 2
C1A C -0.0282(9) -0.348(2) -0.545(4) 0.028(5) Uiso 0.147(5) 1 d . U P B 2
O1 O -0.1639(8) -0.494(2) -0.296(3) 0.040(5) Uiso 0.147(5) 1 d . U P B 2
C1B C -0.1677(10) -0.381(2) -0.340(4) 0.032(5) Uiso 0.147(5) 1 d . U P B 2
O2 O -0.0168(12) -0.215(2) -0.528(3) 0.031(5) Uani 0.147(5) 1 d . U P B 2
O7 O -0.6033(8) -0.3872(19) 0.116(3) 0.031(5) Uiso 0.147(5) 1 d . U P A 2
C1C C -0.5887(11) -0.269(3) 0.135(4) 0.029(6) Uiso 0.147(5) 1 d . U P A 2


_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
O0AA C0AA 1.358(4) . ?
O0AA C1AA 1.377(3) . ?
O1AA C6 1.452(3) . ?
O1AA C1C 1.56(3) . ?
O3 C10 1.436(3) . ?
O3 C1B 1.61(2) . ?
O4 C14 1.372(5) . ?
O4 C15 1.389(5) . ?
O5 C5 1.209(4) . ?
O6 C11 1.218(4) . ?
C0AA C17 1.328(5) . ?
C0AA H0AA 0.9300 . ?
C1AA C18 1.361(4) . ?
C1AA C3 1.36(2) . ?
C1AA C2AA 1.444(4) . ?
C2AA C3AA 1.336(4) . ?
C2AA H2AA 0.9300 . ?
C3AA C5 1.467(5) . ?
C3AA H3AA 0.9300 . ?
C6 C7 1.505(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.529(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.519(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.514(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.469(5) . ?
C12 C13 1.330(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.428(5) . ?
C13 H13 0.9300 . ?
C14 C19 1.364(4) . ?
C15 O2 1.23(3) . ?
C15 C16 1.342(4) . ?
C15 H15 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C19 1.412(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.402(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C1A 1.32(2) . ?
C19 H19 0.9300 . ?
C19 H19A 0.9300 . ?
C1 C1A 1.48(3) . ?
C1 C4 1.54(3) 4_544 ?
C1 C2 1.58(3) . ?
C1 H1 0.9800 . ?
C2 C1B 1.44(3) . ?
C2 C3 1.58(3) 4_544 ?
C2 H2 0.9800 . ?
C3 C2 1.58(3) 4_446 ?
C3 C4 1.58(3) . ?
C3 H3 0.9800 . ?
C4 C1C 1.40(3) . ?
C4 C1 1.54(3) 4_446 ?
C4 H4 0.9800 . ?
C1A O2 1.42(3) . ?
O1 C1B 1.23(3) . ?
O7 C1C 1.30(3) . ?

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
C0AA O0AA C1AA 105.9(2) . . ?
C6 O1AA C1C 129.6(10) . . ?
C10 O3 C1B 131.7(9) . . ?
C14 O4 C15 105.8(3) . . ?
C17 C0AA O0AA 111.2(3) . . ?
C17 C0AA H0AA 124.4 . . ?
O0AA C0AA H0AA 124.4 . . ?
C18 C1AA C3 120.6(9) . . ?
C18 C1AA O0AA 109.1(3) . . ?
C3 C1AA O0AA 112.9(9) . . ?
C18 C1AA C2AA 131.8(3) . . ?
C3AA C2AA C1AA 128.1(3) . . ?
C3AA C2AA H2AA 115.9 . . ?
C1AA C2AA H2AA 115.9 . . ?
C2AA C3AA C5 119.3(3) . . ?
C2AA C3AA H3AA 120.3 . . ?
C5 C3AA H3AA 120.3 . . ?
O5 C5 C3AA 125.3(3) . . ?
O1AA C6 C7 108.1(2) . . ?
O1AA C6 H6A 110.1 . . ?
C7 C6 H6A 110.1 . . ?
O1AA C6 H6B 110.1 . . ?
C7 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C6 C7 C8 109.7(2) . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C7 112.2(2) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 110.2(2) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O3 C10 C9 108.3(2) . . ?
O3 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
O3 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O6 C11 C12 124.6(3) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 128.1(3) . . ?
C12 C13 H13 116.0 . . ?
C14 C13 H13 116.0 . . ?
C19 C14 O4 109.9(3) . . ?
C19 C14 C13 130.7(3) . . ?
O4 C14 C13 119.4(3) . . ?
O2 C15 C16 108.2(12) . . ?
C16 C15 O4 110.2(3) . . ?
C16 C15 H15 124.9 . . ?
O4 C15 H15 124.9 . . ?
O2 C15 H15A 125.9 . . ?
C16 C15 H15A 125.9 . . ?
C15 C16 C19 107.2(2) . . ?
C15 C16 H16 126.4 . . ?
C19 C16 H16 126.4 . . ?
C0AA C17 C18 107.0(3) . . ?
C0AA C17 H17 126.5 . . ?
C18 C17 H17 126.5 . . ?
C1AA C18 C17 106.7(3) . . ?
C1AA C18 H18 126.6 . . ?
C17 C18 H18 126.6 . . ?
C1A C19 C16 101.6(10) . . ?
C14 C19 C16 106.7(3) . . ?
C14 C19 H19 126.6 . . ?
C16 C19 H19 126.6 . . ?
C1A C19 H19A 129.2 . . ?
C16 C19 H19A 129.2 . . ?
C1A C1 C4 118.7(17) . 4_544 ?
C1A C1 C2 119.6(17) . . ?
C4 C1 C2 89.0(14) 4_544 . ?
C1A C1 H1 109.3 . . ?
C4 C1 H1 109.3 4_544 . ?
C2 C1 H1 109.3 . . ?
C1B C2 C1 113.9(17) . . ?
C1B C2 C3 118.4(17) . 4_544 ?
C1 C2 C3 90.0(15) . 4_544 ?
C1B C2 H2 111.0 . . ?
C1 C2 H2 111.0 . . ?
C3 C2 H2 111.0 4_544 . ?
C1AA C3 C2 128.3(17) . 4_446 ?
C1AA C3 C4 107.9(16) . . ?
C2 C3 C4 87.5(15) 4_446 . ?
C1AA C3 H3 110.0 . . ?
C2 C3 H3 110.0 4_446 . ?
C4 C3 H3 110.0 . . ?
C1C C4 C1 121.7(18) . 4_446 ?
C1C C4 C3 114.9(19) . . ?
C1 C4 C3 91.5(17) 4_446 . ?
C1C C4 H4 109.1 . . ?
C1 C4 H4 109.1 4_446 . ?
C3 C4 H4 109.1 . . ?
C19 C1A O2 107.3(18) . . ?
C19 C1A C1 139.8(18) . . ?
O2 C1A C1 112.8(19) . . ?
O1 C1B C2 134(2) . . ?
O1 C1B O3 103(2) . . ?
C2 C1B O3 122.7(17) . . ?
C15 O2 C1A 109(2) . . ?
O7 C1C C4 127(2) . . ?
O7 C1C O1AA 109.4(19) . . ?
C4 C1C O1AA 122(2) . . ?

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
C1AA O0AA C0AA C17 0.9(4) . . . . ?
C0AA O0AA C1AA C18 -0.5(4) . . . . ?
C0AA O0AA C1AA C3 -137.5(11) . . . . ?
C18 C1AA C2AA C3AA 178.7(4) . . . . ?
C1AA C2AA C3AA C5 -179.8(4) . . . . ?
C2AA C3AA C5 O5 4.5(6) . . . . ?
C1C O1AA C6 C7 -169.0(13) . . . . ?
O1AA C6 C7 C8 175.2(3) . . . . ?
C6 C7 C8 C9 176.2(3) . . . . ?
C7 C8 C9 C10 175.4(3) . . . . ?
C1B O3 C10 C9 -156.0(12) . . . . ?
C8 C9 C10 O3 176.3(3) . . . . ?
O6 C11 C12 C13 5.0(6) . . . . ?
C11 C12 C13 C14 -179.8(4) . . . . ?
C15 O4 C14 C19 -1.4(5) . . . . ?
C15 O4 C14 C13 178.0(3) . . . . ?
C12 C13 C14 C19 -179.4(4) . . . . ?
C12 C13 C14 O4 1.3(6) . . . . ?
C14 O4 C15 C16 -0.9(4) . . . . ?
O2 C15 C16 C19 -22.5(12) . . . . ?
O4 C15 C16 C19 2.8(4) . . . . ?
O0AA C0AA C17 C18 -0.9(5) . . . . ?
C3 C1AA C18 C17 133.2(11) . . . . ?
O0AA C1AA C18 C17 0.0(4) . . . . ?
C2AA C1AA C18 C17 -174.7(4) . . . . ?
C0AA C17 C18 C1AA 0.5(4) . . . . ?
O4 C14 C19 C16 3.1(4) . . . . ?
C13 C14 C19 C16 -176.2(4) . . . . ?
C15 C16 C19 C1A 26.8(12) . . . . ?
C15 C16 C19 C14 -3.6(4) . . . . ?
C1A C1 C2 C1B -105(2) . . . . ?
C4 C1 C2 C1B 132.2(18) 4_544 . . . ?
C1A C1 C2 C3 133.7(19) . . . 4_544 ?
C4 C1 C2 C3 10.8(14) 4_544 . . 4_544 ?
C18 C1AA C3 C2 -83(2) . . . 4_446 ?
O0AA C1AA C3 C2 48(2) . . . 4_446 ?
C18 C1AA C3 C4 175.5(11) . . . . ?
O0AA C1AA C3 C4 -53.0(17) . . . . ?
C1AA C3 C4 C1C -115(2) . . . . ?
C2 C3 C4 C1C 115(2) 4_446 . . . ?
C1AA C3 C4 C1 118.8(16) . . . 4_446 ?
C2 C3 C4 C1 -10.8(14) 4_446 . . 4_446 ?
C16 C19 C1A O2 -21.0(19) . . . . ?
C16 C19 C1A C1 161(3) . . . . ?
C4 C1 C1A C19 -120(3) 4_544 . . . ?
C2 C1 C1A C19 133(3) . . . . ?
C4 C1 C1A O2 62(3) 4_544 . . . ?
C2 C1 C1A O2 -45(3) . . . . ?
C1 C2 C1B O1 -4(4) . . . . ?
C3 C2 C1B O1 100(3) 4_544 . . . ?
C1 C2 C1B O3 -173.8(15) . . . . ?
C3 C2 C1B O3 -70(3) 4_544 . . . ?
C10 O3 C1B O1 -31(2) . . . . ?
C10 O3 C1B C2 141.0(15) . . . . ?
C16 C15 O2 C1A 8.9(19) . . . . ?
C19 C1A O2 C15 9(2) . . . . ?
C1 C1A O2 C15 -172.9(18) . . . . ?
C1 C4 C1C O7 108(3) 4_446 . . . ?
C3 C4 C1C O7 -1(4) . . . . ?
C1 C4 C1C O1AA -60(3) 4_446 . . . ?
C3 C4 C1C O1AA -169.0(19) . . . . ?
C6 O1AA C1C O7 -13(3) . . . . ?
C6 O1AA C1C C4 157.5(17) . . . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.046

