# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_amp17pt2_s1582_2
_database_code_depnum_ccdc_archive 'CCDC 2295166'
loop_
_audit_author_name
_audit_author_address
'William Lewis'
;University of Sydney
Australia
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_refine_special_details          
'Hydrogen atoms were located in the difference map and then placed in calcualted positions. After convergence positional riding constraints on OH and H2O hydrogen atoms were removed. O-H and H-H distances of the water molecules were restrainted to be approximately equal, respectively. Alcohol O-H distances were restrained to be approximately equal.'
_vrf_PLAT417_amp17pt2_s1582_2    
;
PROBLEM: Short Inter D-H..H-D       H1'      ..H2WA     .       2.06 Ang.  
RESPONSE: Although this H--H interaction is slightly shorter than usual it is 
not an unreasonable distance, and all the hydrogen atoms are located in 
appropriate positions with regard to both their parent atom and hydrogen bonding 
acceptors.
;
_audit_creation_date             2023-09-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
w.lewis@sydney.edu.au
p.turner@chem.usyd.edu.au

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H38 O13, 4(H2 O)'
_chemical_formula_sum            'C23 H46 O17'
_chemical_formula_weight         594.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H46O17
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.60006(18)
_cell_length_b                   7.7434(3)
_cell_length_c                   55.3300(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2827.75(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9430
_cell_measurement_theta_min      4.7660
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0140
0 0 1 0.0191
0 1 1 0.0140
-1 0 0 0.1218
3 -1 -19 0.0853
0 0 -1 0.0191

_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.028
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0016 -1.0049 -1.0139 -0.0341 0.1868 0.0684
0.0007 0.0025 1.0019 0.0239 0.0048 -0.0136
-0.0016 1.0049 1.0139 0.0341 -0.1868 -0.0684
-1.0010 -0.0097 -0.0029 -0.1219 0.0498 -0.1928
3.4374 -1.3901 -19.0676 -0.0482 -0.0001 0.9987
-0.0007 -0.0025 -1.0019 -0.0239 -0.0048 0.0136

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                5556
_reflns_number_total             5946
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 2109 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5946
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+4.7117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1013
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2W-H2WB \\sim O2W-H2WA \\sim O1W-H1WA \\sim O1W-H1WB \\sim O3W-H3WB \\sim
O3W-H3WA \\sim O4W-H4WA ~
 O4W-H4WB
 with sigma of 0.02
 H4WB-H4WA \\sim H3WA-H3WB \\sim H2WA-H2WB \\sim H1WA-H1WB
 with sigma of 0.02
 O3'-H3'A \\sim O4"-H4"A \\sim O5"-H5"A \\sim O1"-H1"A \\sim O2"-H2" \\sim
O3"-H3" \\sim O1'-H1' \\sim O2'-
 H2' \\sim O3-H3A
 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C3(H3), C1"(H1"), C2"(H2"A), C3"(H3"A), C4"(H4"), C5"(H5"), C6"(H6"),
 C1'(H1'A), C2'(H2'A), C3'(H3'), C4'(H4'), C5'(H5')
3.b Secondary CH2 refined with riding coordinates:
 C6'(H6'A,H6'B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.2640(4) 0.8471(3) 0.64894(4) 0.0124(5) Uani 1 1 d . . . . .
C1 C 0.0630(5) 0.8488(5) 0.65455(6) 0.0133(7) Uani 1 1 d . . . . .
O2 O -0.0684(4) 0.8145(4) 0.64043(5) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.0303(6) 0.8868(5) 0.68148(6) 0.0158(7) Uani 1 1 d . . . . .
C3 C 0.1716(6) 1.0360(5) 0.68931(6) 0.0141(7) Uani 1 1 d . . . . .
H3 H 0.313376 1.002508 0.684993 0.017 Uiso 1 1 calc R U . . .
O3 O 0.1206(4) 1.1870(4) 0.67554(5) 0.0175(5) Uani 1 1 d D . . . .
H3A H 0.214(5) 1.210(6) 0.6673(7) 0.026 Uiso 1 1 d D U . . .
C4 C 0.1674(6) 1.0765(5) 0.71623(6) 0.0180(8) Uani 1 1 d . . . . .
C5 C 0.3068(6) 1.0030(5) 0.73044(7) 0.0180(8) Uani 1 1 d . . . . .
H5 H 0.406480 0.934784 0.722546 0.022 Uiso 1 1 calc R U . . .
C6 C 0.3234(6) 1.0158(5) 0.75663(7) 0.0210(8) Uani 1 1 d . . . . .
H6 H 0.235494 1.092602 0.764955 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4577(7) 0.9234(6) 0.76954(7) 0.0251(9) Uani 1 1 d . . . . .
H7 H 0.553768 0.856646 0.760801 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4682(7) 0.9172(6) 0.79638(7) 0.0302(10) Uani 1 1 d . . . . .
H8A H 0.608541 0.935018 0.801598 0.045 Uiso 1 1 calc R U . . .
H8B H 0.420800 0.804267 0.802048 0.045 Uiso 1 1 calc R U . . .
H8C H 0.382140 1.008131 0.803186 0.045 Uiso 1 1 calc R U . . .
C9 C -0.1950(6) 0.9253(6) 0.68561(7) 0.0219(9) Uani 1 1 d . . . . .
H9A H -0.231147 1.033387 0.677483 0.033 Uiso 1 1 calc R U . . .
H9B H -0.221081 0.936235 0.702983 0.033 Uiso 1 1 calc R U . . .
H9C H -0.276739 0.830699 0.679018 0.033 Uiso 1 1 calc R U . . .
C10 C 0.0895(7) 0.7197(5) 0.69492(7) 0.0228(9) Uani 1 1 d . . . . .
H10A H 0.009549 0.623024 0.688629 0.034 Uiso 1 1 calc R U . . .
H10B H 0.062572 0.733587 0.712232 0.034 Uiso 1 1 calc R U . . .
H10C H 0.233945 0.696431 0.692443 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0078(7) 1.1975(6) 0.72556(7) 0.0277(10) Uani 1 1 d . . . . .
H11A H -0.094297 1.131770 0.734545 0.042 Uiso 1 1 calc R U . . .
H11B H -0.056863 1.256687 0.711939 0.042 Uiso 1 1 calc R U . . .
H11C H 0.070489 1.282872 0.736278 0.042 Uiso 1 1 calc R U . . .
C1" C 1.1090(5) 0.3512(5) 0.52918(6) 0.0116(7) Uani 1 1 d . . . . .
H1" H 1.055720 0.411347 0.514501 0.014 Uiso 1 1 calc R U . . .
O1" O 1.2728(4) 0.2428(4) 0.52230(5) 0.0171(6) Uani 1 1 d D . . . .
H1"A H 1.314(7) 0.270(6) 0.5096(5) 0.026 Uiso 1 1 d D U . . .
O2" O 1.2563(4) 0.3921(3) 0.56766(4) 0.0142(5) Uani 1 1 d D . . . .
H2" H 1.298(7) 0.460(5) 0.5768(7) 0.021 Uiso 1 1 d D U . . .
C2" C 1.1778(5) 0.4857(5) 0.54744(6) 0.0115(7) Uani 1 1 d . . . . .
H2"A H 1.287391 0.558398 0.540214 0.014 Uiso 1 1 calc R U . . .
O3" O 1.0692(4) 0.7252(3) 0.57138(5) 0.0154(5) Uani 1 1 d D . . . .
H3" H 0.981(6) 0.792(5) 0.5727(8) 0.023 Uiso 1 1 d D U . . .
C3" C 1.0001(5) 0.5993(4) 0.55447(6) 0.0099(7) Uani 1 1 d . . . . .
H3"A H 0.948587 0.659590 0.539717 0.012 Uiso 1 1 calc R U . . .
C4" C 0.8294(5) 0.4903(4) 0.56520(6) 0.0094(7) Uani 1 1 d . . . . .
H4" H 0.874534 0.438653 0.580861 0.011 Uiso 1 1 calc R U . . .
O4" O 0.6226(4) 0.2333(3) 0.55931(5) 0.0134(5) Uani 1 1 d D . . . .
H4"A H 0.513(4) 0.267(6) 0.5589(8) 0.020 Uiso 1 1 d D U . . .
C5" C 0.7625(5) 0.3474(4) 0.54793(6) 0.0095(7) Uani 1 1 d . . . . .
H5" H 0.696896 0.400520 0.533435 0.011 Uiso 1 1 calc R U . . .
O5" O 0.8826(4) 0.1179(3) 0.52161(5) 0.0137(5) Uani 1 1 d D . . . .
H5"A H 0.802(6) 0.049(5) 0.5254(8) 0.021 Uiso 1 1 d D U . . .
C6" C 0.9419(5) 0.2386(4) 0.53982(6) 0.0101(7) Uani 1 1 d . . . . .
H6" H 0.996883 0.174108 0.554036 0.012 Uiso 1 1 calc R U . . .
O1' O 0.7185(4) 0.9498(3) 0.58247(4) 0.0138(5) Uani 1 1 d D . . . .
H1' H 0.677(7) 1.030(4) 0.5756(7) 0.021 Uiso 1 1 d D U . . .
C1' C 0.6308(5) 0.6654(5) 0.59288(6) 0.0108(7) Uani 1 1 d . . . . .
H1'A H 0.761549 0.663185 0.602010 0.013 Uiso 1 1 calc R U . . .
O2' O 0.3669(4) 1.0770(3) 0.60891(5) 0.0169(5) Uani 1 1 d D . . . .
H2' H 0.389(8) 1.141(5) 0.6193(6) 0.025 Uiso 1 1 d D U . . .
C2' C 0.5517(5) 0.8494(4) 0.59056(6) 0.0113(7) Uani 1 1 d . . . . .
H2'A H 0.442899 0.852235 0.577992 0.014 Uiso 1 1 calc R U . . .
C3' C 0.4660(5) 0.9192(5) 0.61437(6) 0.0115(7) Uani 1 1 d . . . . .
H3' H 0.579384 0.941193 0.625957 0.014 Uiso 1 1 calc R U . . .
O3' O 0.4026(4) 0.3190(4) 0.64414(5) 0.0166(5) Uani 1 1 d D . . . .
H3'A H 0.518(4) 0.333(6) 0.6464(8) 0.025 Uiso 1 1 d D U . . .
O4' O 0.4849(4) 0.5555(3) 0.60401(4) 0.0109(5) Uani 1 1 d . . . . .
C4' C 0.3213(5) 0.7872(5) 0.62509(6) 0.0131(7) Uani 1 1 d . . . . .
H4' H 0.198747 0.774605 0.614615 0.016 Uiso 1 1 calc R U . . .
C5' C 0.4293(5) 0.6136(5) 0.62778(6) 0.0123(7) Uani 1 1 d . . . . .
H5' H 0.553789 0.628255 0.637877 0.015 Uiso 1 1 calc R U . . .
O5' O 0.6577(4) 0.6023(3) 0.56928(4) 0.0103(5) Uani 1 1 d . . . . .
C6' C 0.2966(6) 0.4754(5) 0.63857(6) 0.0154(8) Uani 1 1 d . . . . .
H6'A H 0.234116 0.520700 0.653559 0.018 Uiso 1 1 calc R U . . .
H6'B H 0.185830 0.448819 0.627092 0.018 Uiso 1 1 calc R U . . .
O1W O 0.8027(5) 0.3427(5) 0.64902(6) 0.0329(7) Uani 1 1 d D . . . .
H1WA H 0.850(8) 0.278(6) 0.6353(6) 0.049 Uiso 1 1 d D U . . .
H1WB H 0.887(7) 0.290(7) 0.6604(7) 0.049 Uiso 1 1 d D U . . .
O2W O 0.9570(5) 0.1839(4) 0.60944(6) 0.0294(7) Uani 1 1 d D . . . .
H2WA H 0.879(6) 0.094(5) 0.6025(9) 0.044 Uiso 1 1 d D U . . .
H2WB H 1.085(4) 0.132(6) 0.6068(9) 0.044 Uiso 1 1 d D U . . .
O3W O 0.6060(4) -0.1524(4) 0.52697(5) 0.0189(6) Uani 1 1 d D . . . .
H3WA H 0.653(7) -0.230(5) 0.5155(6) 0.028 Uiso 1 1 d D U . . .
H3WB H 0.623(7) -0.220(5) 0.5406(5) 0.028 Uiso 1 1 d D U . . .
O4W O 0.7047(5) -0.3688(4) 0.49076(5) 0.0258(7) Uani 1 1 d D . . . .
H4WA H 0.640(6) -0.471(4) 0.4868(9) 0.039 Uiso 1 1 d D U . . .
H4WB H 0.828(5) -0.389(6) 0.4829(8) 0.039 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.363(4) . ?
O1 C4' 1.449(4) . ?
C1 O2 1.197(4) . ?
C1 C2 1.534(5) . ?
C2 C3 1.546(5) . ?
C2 C9 1.534(5) . ?
C2 C10 1.543(5) . ?
C3 H3 1.0000 . ?
C3 O3 1.436(4) . ?
C3 C4 1.522(5) . ?
O3 H3A 0.79(2) . ?
C4 C5 1.337(5) . ?
C4 C11 1.501(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.457(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.344(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.488(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1" H1" 1.0000 . ?
C1" O1" 1.421(4) . ?
C1" C2" 1.520(5) . ?
C1" C6" 1.524(5) . ?
O1" H1"A 0.78(2) . ?
O2" H2" 0.78(2) . ?
O2" C2" 1.430(4) . ?
C2" H2"A 1.0000 . ?
C2" C3" 1.516(5) . ?
O3" H3" 0.78(2) . ?
O3" C3" 1.426(4) . ?
C3" H3"A 1.0000 . ?
C3" C4" 1.527(5) . ?
C4" H4" 1.0000 . ?
C4" C5" 1.527(5) . ?
C4" O5' 1.445(4) . ?
O4" H4"A 0.77(2) . ?
O4" C5" 1.425(4) . ?
C5" H5" 1.0000 . ?
C5" C6" 1.521(5) . ?
O5" H5"A 0.78(2) . ?
O5" C6" 1.429(4) . ?
C6" H6" 1.0000 . ?
O1' H1' 0.78(2) . ?
O1' C2' 1.420(4) . ?
C1' H1'A 1.0000 . ?
C1' C2' 1.523(5) . ?
C1' O4' 1.425(4) . ?
C1' O5' 1.405(4) . ?
O2' H2' 0.77(2) . ?
O2' C3' 1.419(4) . ?
C2' H2'A 1.0000 . ?
C2' C3' 1.532(4) . ?
C3' H3' 1.0000 . ?
C3' C4' 1.519(5) . ?
O3' H3'A 0.78(2) . ?
O3' C6' 1.432(4) . ?
O4' C5' 1.438(4) . ?
C4' H4' 1.0000 . ?
C4' C5' 1.529(5) . ?
C5' H5' 1.0000 . ?
C5' C6' 1.506(5) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
O1W H1WA 0.96(2) . ?
O1W H1WB 0.93(2) . ?
O2W H2WA 0.95(3) . ?
O2W H2WB 0.95(2) . ?
O3W H3WA 0.93(2) . ?
O3W H3WB 0.92(2) . ?
O4W H4WA 0.93(2) . ?
O4W H4WB 0.93(2) . ?

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 C4' 117.7(3) . . ?
O1 C1 C2 111.1(3) . . ?
O2 C1 O1 123.7(3) . . ?
O2 C1 C2 125.1(3) . . ?
C1 C2 C3 109.3(3) . . ?
C1 C2 C10 105.8(3) . . ?
C9 C2 C1 108.6(3) . . ?
C9 C2 C3 113.5(3) . . ?
C9 C2 C10 109.7(3) . . ?
C10 C2 C3 109.8(3) . . ?
C2 C3 H3 107.7 . . ?
O3 C3 C2 108.6(3) . . ?
O3 C3 H3 107.7 . . ?
O3 C3 C4 110.3(3) . . ?
C4 C3 C2 114.6(3) . . ?
C4 C3 H3 107.7 . . ?
C3 O3 H3A 108(4) . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C11 123.1(3) . . ?
C11 C4 C3 118.5(3) . . ?
C4 C5 H5 116.3 . . ?
C4 C5 C6 127.4(4) . . ?
C6 C5 H5 116.3 . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.8(4) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 117.3 . . ?
C6 C7 C8 125.3(4) . . ?
C8 C7 H7 117.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1" C1" H1" 109.0 . . ?
O1" C1" C2" 110.8(3) . . ?
O1" C1" C6" 108.4(3) . . ?
C2" C1" H1" 109.0 . . ?
C2" C1" C6" 110.5(3) . . ?
C6" C1" H1" 109.0 . . ?
C1" O1" H1"A 110(4) . . ?
C2" O2" H2" 107(3) . . ?
C1" C2" H2"A 109.6 . . ?
O2" C2" C1" 106.3(3) . . ?
O2" C2" H2"A 109.6 . . ?
O2" C2" C3" 111.9(3) . . ?
C3" C2" C1" 109.7(3) . . ?
C3" C2" H2"A 109.6 . . ?
C3" O3" H3" 106(4) . . ?
C2" C3" H3"A 108.9 . . ?
C2" C3" C4" 110.5(3) . . ?
O3" C3" C2" 108.5(3) . . ?
O3" C3" H3"A 108.9 . . ?
O3" C3" C4" 111.0(3) . . ?
C4" C3" H3"A 108.9 . . ?
C3" C4" H4" 109.8 . . ?
C3" C4" C5" 111.7(3) . . ?
C5" C4" H4" 109.8 . . ?
O5' C4" C3" 107.9(3) . . ?
O5' C4" H4" 109.8 . . ?
O5' C4" C5" 107.8(3) . . ?
C5" O4" H4"A 113(4) . . ?
C4" C5" H5" 109.2 . . ?
O4" C5" C4" 111.1(3) . . ?
O4" C5" H5" 109.2 . . ?
O4" C5" C6" 107.0(3) . . ?
C6" C5" C4" 111.2(3) . . ?
C6" C5" H5" 109.2 . . ?
C6" O5" H5"A 116(3) . . ?
C1" C6" H6" 109.1 . . ?
C5" C6" C1" 111.1(3) . . ?
C5" C6" H6" 109.1 . . ?
O5" C6" C1" 107.4(3) . . ?
O5" C6" C5" 110.9(3) . . ?
O5" C6" H6" 109.1 . . ?
C2' O1' H1' 109(4) . . ?
C2' C1' H1'A 110.8 . . ?
O4' C1' H1'A 110.8 . . ?
O4' C1' C2' 111.3(3) . . ?
O5' C1' H1'A 110.8 . . ?
O5' C1' C2' 106.9(3) . . ?
O5' C1' O4' 106.2(3) . . ?
C3' O2' H2' 108(4) . . ?
O1' C2' C1' 105.8(3) . . ?
O1' C2' H2'A 109.0 . . ?
O1' C2' C3' 111.4(3) . . ?
C1' C2' H2'A 109.0 . . ?
C1' C2' C3' 112.6(3) . . ?
C3' C2' H2'A 109.0 . . ?
O2' C3' C2' 106.9(3) . . ?
O2' C3' H3' 109.6 . . ?
O2' C3' C4' 111.9(3) . . ?
C2' C3' H3' 109.6 . . ?
C4' C3' C2' 109.3(3) . . ?
C4' C3' H3' 109.6 . . ?
C6' O3' H3'A 113(4) . . ?
C1' O4' C5' 112.4(3) . . ?
O1 C4' C3' 107.7(3) . . ?
O1 C4' H4' 110.4 . . ?
O1 C4' C5' 108.3(3) . . ?
C3' C4' H4' 110.4 . . ?
C3' C4' C5' 109.7(3) . . ?
C5' C4' H4' 110.4 . . ?
O4' C5' C4' 107.7(3) . . ?
O4' C5' H5' 109.7 . . ?
O4' C5' C6' 106.8(3) . . ?
C4' C5' H5' 109.7 . . ?
C6' C5' C4' 113.1(3) . . ?
C6' C5' H5' 109.7 . . ?
C1' O5' C4" 116.9(3) . . ?
O3' C6' C5' 113.7(3) . . ?
O3' C6' H6'A 108.8 . . ?
O3' C6' H6'B 108.8 . . ?
C5' C6' H6'A 108.8 . . ?
C5' C6' H6'B 108.8 . . ?
H6'A C6' H6'B 107.7 . . ?
H1WA O1W H1WB 97(3) . . ?
H2WA O2W H2WB 97(3) . . ?
H3WA O3W H3WB 99(3) . . ?
H4WA O4W H4WB 99(3) . . ?

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
_geom_hbond_publ_flag
O3 H3A O3' 0.79(2) 1.98(3) 2.744(4) 165(5) 1_565 yes
O1" H1"A O5" 0.78(2) 1.99(3) 2.755(4) 168(5) 3_556 yes
O2" H2" O4' 0.78(2) 2.08(3) 2.814(3) 157(5) 1_655 yes
O3" H3" O1' 0.78(2) 2.19(3) 2.959(4) 169(5) . yes
O4" H4"A O1" 0.77(2) 2.58(4) 3.087(4) 126(4) 1_455 yes
O4" H4"A O2" 0.77(2) 2.02(3) 2.752(4) 161(5) 1_455 yes
O5" H5"A O3W 0.78(2) 2.03(3) 2.793(4) 166(5) . yes
O1' H1' O4" 0.78(2) 1.85(3) 2.619(4) 170(5) 1_565 yes
O2' H2' O3' 0.77(2) 1.95(3) 2.714(4) 170(5) 1_565 yes
O3' H3'A O1W 0.78(2) 1.89(3) 2.661(4) 172(5) . yes
O1W H1WA O2W 0.96(2) 1.75(3) 2.710(5) 173(5) . yes
O1W H1WB O3 0.93(2) 1.93(3) 2.830(4) 162(5) 1_645 yes
O2W H2WA O1' 0.95(3) 1.90(3) 2.827(4) 167(5) 1_545 yes
O2W H2WB O2' 0.95(2) 1.91(3) 2.830(4) 162(4) 1_645 yes
O3W H3WA O4W 0.93(2) 1.77(2) 2.692(4) 170(4) . yes
O3W H3WB O5' 0.92(2) 2.11(3) 3.034(4) 173(4) 1_545 yes
O4W H4WA O1" 0.93(2) 2.33(4) 3.018(4) 130(4) 3_446 yes
O4W H4WA O5" 0.93(2) 2.09(3) 2.951(4) 153(4) 3_446 yes
O4W H4WB O3W 0.93(2) 1.94(3) 2.829(4) 158(4) 3_546 yes

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 43.8(4) . . . . ?
O1 C1 C2 C9 168.1(3) . . . . ?
O1 C1 C2 C10 -74.3(4) . . . . ?
O1 C4' C5' O4' 179.9(3) . . . . ?
O1 C4' C5' C6' 62.1(4) . . . . ?
C1 O1 C4' C3' 130.9(3) . . . . ?
C1 O1 C4' C5' -110.5(3) . . . . ?
C1 C2 C3 O3 61.2(4) . . . . ?
C1 C2 C3 C4 -175.0(3) . . . . ?
O2 C1 C2 C3 -140.4(4) . . . . ?
O2 C1 C2 C9 -16.2(5) . . . . ?
O2 C1 C2 C10 101.4(4) . . . . ?
C2 C3 C4 C5 94.6(4) . . . . ?
C2 C3 C4 C11 -85.7(5) . . . . ?
C3 C4 C5 C6 -176.1(4) . . . . ?
O3 C3 C4 C5 -142.5(4) . . . . ?
O3 C3 C4 C11 37.2(5) . . . . ?
C4 C5 C6 C7 173.4(4) . . . . ?
C5 C6 C7 C8 -173.5(4) . . . . ?
C9 C2 C3 O3 -60.1(4) . . . . ?
C9 C2 C3 C4 63.7(4) . . . . ?
C10 C2 C3 O3 176.8(3) . . . . ?
C10 C2 C3 C4 -59.4(4) . . . . ?
C11 C4 C5 C6 4.1(7) . . . . ?
C1" C2" C3" O3" -179.4(3) . . . . ?
C1" C2" C3" C4" 58.7(4) . . . . ?
O1" C1" C2" O2" -58.7(3) . . . . ?
O1" C1" C2" C3" -179.9(3) . . . . ?
O1" C1" C6" C5" 179.2(3) . . . . ?
O1" C1" C6" O5" -59.3(3) . . . . ?
O2" C2" C3" O3" 62.9(4) . . . . ?
O2" C2" C3" C4" -59.0(4) . . . . ?
C2" C1" C6" C5" 57.5(4) . . . . ?
C2" C1" C6" O5" 179.0(3) . . . . ?
C2" C3" C4" C5" -56.0(4) . . . . ?
C2" C3" C4" O5' -174.4(3) . . . . ?
O3" C3" C4" C5" -176.4(3) . . . . ?
O3" C3" C4" O5' 65.2(3) . . . . ?
C3" C4" C5" O4" 172.4(3) . . . . ?
C3" C4" C5" C6" 53.4(4) . . . . ?
C3" C4" O5' C1' -98.3(3) . . . . ?
C4" C5" C6" C1" -53.9(4) . . . . ?
C4" C5" C6" O5" -173.4(3) . . . . ?
O4" C5" C6" C1" -175.4(3) . . . . ?
O4" C5" C6" O5" 65.1(3) . . . . ?
C5" C4" O5' C1' 140.8(3) . . . . ?
C6" C1" C2" O2" 61.5(4) . . . . ?
C6" C1" C2" C3" -59.7(4) . . . . ?
O1' C2' C3' O2' 71.2(3) . . . . ?
O1' C2' C3' C4' -167.5(3) . . . . ?
C1' C2' C3' O2' -170.1(3) . . . . ?
C1' C2' C3' C4' -48.8(4) . . . . ?
C1' O4' C5' C4' 65.3(3) . . . . ?
C1' O4' C5' C6' -172.9(3) . . . . ?
O2' C3' C4' O1 -69.1(3) . . . . ?
O2' C3' C4' C5' 173.2(3) . . . . ?
C2' C1' O4' C5' -59.2(3) . . . . ?
C2' C1' O5' C4" 143.5(3) . . . . ?
C2' C3' C4' O1 172.7(3) . . . . ?
C2' C3' C4' C5' 55.0(4) . . . . ?
C3' C4' C5' O4' -62.8(3) . . . . ?
C3' C4' C5' C6' 179.4(3) . . . . ?
O4' C1' C2' O1' 172.1(2) . . . . ?
O4' C1' C2' C3' 50.3(4) . . . . ?
O4' C1' O5' C4" -97.6(3) . . . . ?
O4' C5' C6' O3' 69.4(4) . . . . ?
C4' O1 C1 O2 -5.0(5) . . . . ?
C4' O1 C1 C2 170.8(3) . . . . ?
C4' C5' C6' O3' -172.2(3) . . . . ?
O5' C4" C5" O4" -69.2(3) . . . . ?
O5' C4" C5" C6" 171.8(3) . . . . ?
O5' C1' C2' O1' -72.3(3) . . . . ?
O5' C1' C2' C3' 165.8(3) . . . . ?
O5' C1' O4' C5' -175.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            53625
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.992
_diffrn_reflns_theta_min         4.795
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5861
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00  -9.00   1.00   10.00    --  -39.26 -57.00  30.00  107
  2  ω    -31.00  -3.00   1.00   10.00    --  -39.26  44.00-125.00   28
  3  ω     15.00  56.00   1.00   10.00    --   39.26  57.00  30.00   41
  4  ω    -31.00  -5.00   1.00   10.00    --   39.26 -57.00-120.00   26
  5  ω     54.00  80.00   1.00   40.00    --  116.00 -61.00-150.00   26
  6  ω     44.00  88.00   1.00   40.00    --  116.00 -61.00 -60.00   44
  7  ω    117.00 151.00   1.00   40.00    --  116.00 -66.00 133.99   34
  8  ω     50.00  75.00   1.00   40.00    --  116.00 -45.00-120.00   25
  9  ω    126.00 168.00   1.00   40.00    --  116.00  44.00-125.00   42
 10  ω    105.00 147.00   1.00   40.00    --  116.00 -45.00-120.00   42
 11  ω    128.00 160.00   1.00   40.00    --  116.00  45.00   0.00   32
 12  ω     84.00 178.00   1.00   40.00    --  116.00  61.00-150.00   94
 13  ω    101.00 126.00   1.00   40.00    --  116.00 -61.00-150.00   25
 14  ω     86.00 112.00   1.00   40.00    --  116.00  45.00   0.00   26
 15  ω     89.00 128.00   1.00   40.00    --  116.00  45.00 150.00   39
 16  ω    116.00 148.00   1.00   40.00    --  116.00  61.00 -90.00   32
 17  ω     73.00 100.00   1.00   40.00    --  116.00 -66.00 133.99   27
 18  ω     98.00 123.00   1.00   40.00    --  116.00  45.00 -90.00   25
 19  ω    111.00 168.00   1.00   40.00    --  116.00  32.00 -15.53   57
 20  ω     46.00  71.00   1.00   10.00    --   39.26 -38.00-150.00   25
 21  ω      7.00  32.00   1.00   10.00    --   39.26 -38.00-150.00   25
 22  ω     68.00  94.00   1.00   10.00    --   39.26  57.00   0.00   26
 23  ω     38.00  64.00   1.00   40.00    --  116.00 -37.00-165.71   26
 24  ω    109.00 134.00   1.00   40.00    --  116.00  45.00  30.00   25
 25  ω     85.00 131.00   1.00   40.00    --  116.00  45.00 120.00   46
 26  ω     94.00 120.00   1.00   40.00    --  116.00 -69.00 -63.27   26
 27  ω    102.00 128.00   1.00   40.00    --  116.00  45.00  60.00   26
 28  ω     88.00 142.00   1.00   40.00    --  116.00  61.00 150.00   54
 29  ω     50.00  75.00   1.00   40.00    --  116.00 -61.00  90.00   25
 30  ω     91.00 116.00   1.00   40.00    --  116.00  45.00 -60.00   25
 31  ω     88.00 113.00   1.00   40.00    --  116.00  61.00 -60.00   25
 32  ω     54.00  80.00   1.00   40.00    --  116.00 -61.00 120.00   26
 33  ω    107.00 133.00   1.00   40.00    --  116.00 -61.00 120.00   26
 34  ω    122.00 148.00   1.00   40.00    --  116.00  45.00-150.00   26
 35  ω    103.00 147.00   1.00   40.00    --  116.00 -37.00-165.71   44
 36  ω    105.00 150.00   1.00   40.00    --  116.00 -34.00-134.27   45
 37  ω    120.00 145.00   1.00   40.00    --  116.00  45.00 150.00   25
 38  ω     81.00 106.00   1.00   40.00    --  116.00 -61.00  30.00   25
 39  ω     39.00  65.00   1.00   40.00    --  116.00 -34.00-134.27   26
 40  ω    -42.00 -11.00   1.00   10.00    --  -39.26 -57.00-180.00   31
 41  ω     33.00  67.00   1.00   10.00    --   39.26 -68.00 -84.30   34
 42  ω     49.00  74.00   1.00   10.00    --   39.26 -70.00  -4.07   25
 43  ω     44.00  70.00   1.00   10.00    --   39.26 -69.00  34.56   26
 44  ω    -40.00 -14.00   1.00   10.00    --   39.26 -70.00  -4.07   26
 45  ω     49.00  74.00   1.00   10.00    --   39.26 -68.00 -49.39   25
 46  ω    -32.00  10.00   1.00   10.00    --   39.26 -68.00 -84.30   42
 47  ω     35.00  74.00   1.00   10.00    --   39.26 -69.00-145.73   39
 48  ω     18.00  44.00   1.00   10.00    --   39.26  57.00-150.00   26
 49  ω    -33.00  65.00   1.00   10.00    --   39.26 -57.00 120.00   98
 50  ω     51.00 110.00   1.00   40.00    --  116.00 -70.00-153.63   59
 51  ω     64.00 120.00   1.00   40.00    --  116.00 -70.00 -37.18   56
 52  ω     85.00 111.00   1.00   40.00    --  116.00 -68.00   4.44   26
 53  ω     48.00  94.00   1.00   40.00    --  116.00 -49.00  29.34   46
 54  ω    128.00 153.00   1.00   40.00    --  116.00  45.00 -60.00   25
 55  ω     81.00 107.00   1.00   40.00    --  116.00 -70.00-109.34   26
 56  ω     45.00 113.00   1.00   40.00    --  116.00 -70.00  65.29   68
 57  ω     59.00 106.00   1.00   40.00    --  116.00 -70.00 -74.79   47
 58  ω     69.00  95.00   1.00   40.00    --  116.00 -50.00 -33.70   26
 59  ω     69.00  95.00   1.00   40.00    --  116.00 -53.00 -90.68   26
 60  ω     84.00 136.00   1.00   40.00    --  116.00 -69.00 152.99   52
 61  ω     56.00 101.00   1.00   40.00    --  116.00 -66.00 134.94   45
 62  ω    124.00 149.00   1.00   40.00    --  116.00 -33.00 127.55   25
 63  ω     72.00 107.00   1.00   40.00    --  116.00 -70.00 -10.96   35
 64  ω     95.00 156.00   1.00   40.00    --  116.00  61.00-180.00   61
 65  ω     97.00 123.00   1.00   40.00    --  116.00  45.00   0.00   26
 66  ω     85.00 111.00   1.00   40.00    --  116.00  45.00 -90.00   26
 67  ω    117.00 143.00   1.00   40.00    --  116.00  45.00 -90.00   26
 68  ω    125.00 151.00   1.00   40.00    --  116.00  45.00  30.00   26
 69  ω    130.00 156.00   1.00   40.00    --  116.00  61.00  60.00   26
 70  ω     75.00 101.00   1.00   40.00    --  116.00 -33.00 127.55   26
 71  ω    102.00 128.00   1.00   40.00    --  116.00  45.00-180.00   26
 72  ω    128.00 170.00   1.00   40.00    --  116.00  61.00 120.00   42
 73  ω    151.00 176.00   1.00   40.00    --  116.00  45.00   0.00   25
 74  ω     48.00  73.00   1.00   40.00    --  116.00 -33.00 127.55   25
 75  ω    119.00 145.00   1.00   40.00    --  116.00  45.00 -30.00   26
 76  ω     41.00  95.00   1.00   40.00    --  116.00 -45.00 -30.00   54
 77  ω     58.00  84.00   1.00   40.00    --  116.00 -45.00  90.00   26
 78  ω     38.00 110.00   1.00   40.00    --  116.00 -70.00 117.72   72
 79  ω    -76.00 -50.00   1.00   10.00    --  -39.26 -57.00-120.00   26
 80  ω   -116.00 -84.00   1.00   10.00    --  -39.26 -57.00-120.00   32
 81  ω    -40.00  -7.00   1.00   10.00    --  -39.26 -57.00-120.00   33
 82  ω      9.00  41.00   1.00   10.00    --   44.00  70.00 -15.71   32
 83  ω     96.00 122.00   1.00   10.00    --   44.00  70.00 -15.71   26
 84  ω     15.00  59.00   1.00   10.00    --   48.00  70.00 119.08   44
 85  ω     16.00  42.00   1.00   10.00    --   48.00  70.00  70.24   26
 86  ω    104.00 129.00   1.00   10.00    --   48.00  70.00  70.24   25
 87  ω     44.00  70.00   1.00   10.00    --   48.00  70.00  70.24   26
 88  ω     18.00  51.00   1.00   10.00    --   52.00  70.00 -78.47   33
 89  ω     27.00  53.00   1.00   10.00    --   56.00  70.00 -50.12   26
 90  ω     21.00  48.00   1.00   10.00    --   56.00  70.00 177.42   27
 91  ω    111.00 137.00   1.00   10.00    --   60.00  69.00 141.02   26
 92  ω     25.00  53.00   1.00   10.00    --   60.00  69.00 141.02   28
 93  ω     26.00  52.00   1.00   10.00    --   60.00  70.00   5.68   26
 94  ω    120.00 145.00   1.00   10.00    --   64.00  69.00-126.99   25
 95  ω     29.00  56.00   1.00   10.00    --   64.00  70.00  80.14   27
 96  ω     30.00  56.00   1.00   10.00    --   64.00  69.00-126.99   26
 97  ω     33.00  66.00   1.00   10.00    --   68.00  69.00 162.43   33
 98  ω     33.00  58.00   1.00   10.00    --   68.00  66.00-152.12   25
 99  ω    123.00 148.00   1.00   10.00    --   68.00  66.00-152.12   25
100  ω    123.00 149.00   1.00   10.00    --   68.00  69.00 162.43   26
101  ω     65.00 100.00   1.00   10.00    --   72.00 -70.00 130.05   35
102  ω     24.00  50.00   1.00   10.00    --   72.00 -70.00 130.05   26
103  ω     42.00  68.00   1.00   10.00    --   76.00  68.00  17.13   26
104  ω     53.00  88.00   1.00   40.00    --   80.00  68.00 -16.25   35
105  ω     44.00  69.00   1.00   40.00    --   80.00  65.00 126.47   25
106  ω     45.00  72.00   1.00   40.00    --   80.00  70.00-126.60   27
107  ω     51.00 104.00   1.00   40.00    --   84.00  68.00 -92.60   53
108  ω     51.00  84.00   1.00   40.00    --   84.00  60.00-159.81   33
109  ω     49.00  55.00   1.00   40.00    --   84.00  69.00 -51.94    6
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1215754000
_diffrn_orient_matrix_UB_12      0.0102130000
_diffrn_orient_matrix_UB_13      0.0237012000
_diffrn_orient_matrix_UB_21      -0.0479216000
_diffrn_orient_matrix_UB_22      -0.1912823000
_diffrn_orient_matrix_UB_23      0.0053099000
_diffrn_orient_matrix_UB_31      0.1931994000
_diffrn_orient_matrix_UB_32      -0.0540344000
_diffrn_orient_matrix_UB_33      -0.0136102000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.721
