data_wky
_audit_creation_date               2023-11-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C38 H40 O8'
_chemical_formula_sum              'C38 H40 O8'
_chemical_formula_weight           624.70
_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' 0.0033 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'

_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        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
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                     10.0159(2)
_cell_length_b                     21.1579(6)
_cell_length_c                     15.1788(4)
_cell_angle_alpha                  90
_cell_angle_beta                   102.9560(10)
_cell_angle_gamma                  90
_cell_volume                       3134.73(14)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9966
_cell_measurement_temperature      170.00
_cell_measurement_theta_max        27.449
_cell_measurement_theta_min        2.228
_shelx_estimated_absorpt_T_max     0.982
_shelx_estimated_absorpt_T_min     0.982
_exptl_absorpt_coefficient_mu      0.092
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.7016
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1236 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.9410.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.324
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1328
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0543
_diffrn_reflns_av_unetI/netI       0.0326
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         25
_diffrn_reflns_limit_k_min         -27
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              47455
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.496
_diffrn_reflns_theta_min           1.925
_diffrn_ambient_temperature        170.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device_type    'CCD area detector'
_diffrn_measurement_method         'phi and omega scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             1.4
_diffrn_source_power               0.07
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5781
_reflns_number_total               7180
_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 V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.555
_refine_diff_density_min           -0.304
_refine_diff_density_rms           0.055
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.089
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       415
_refine_ls_number_reflns           7180
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0838
_refine_ls_R_factor_gt             0.0643
_refine_ls_restrained_S_all        1.089
_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)+(0.0380P)²+3.3355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1320
_refine_ls_wR_factor_ref           0.1445
_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:
 C00W(H00A,H00D), C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F), C013(H01G,
 H01H), C014(H01I,H01J), C015(H01K,H01L), C016(H01M,H01N), C017(H01O,H01P),
 C018(H01Q,H01R), C019(H01S,H01T), C01A(H01U,H01V)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00H(H00H), C00I(H00I), C00J(H00J), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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
 O001 O 0.05150(15) 0.30163(8) 0.59138(10) 0.0376(4) Uani 1 1 d . . . . .
 O002 O 0.56196(15) 0.28275(7) 0.32340(10) 0.0342(4) Uani 1 1 d . . . . .
 O003 O 1.10107(18) 0.61552(8) 0.88896(11) 0.0402(4) Uani 1 1 d . . . . .
 O004 O 1.12481(16) 0.58835(8) 0.70069(12) 0.0433(4) Uani 1 1 d . . . . .
 O005 O 0.10581(18) 0.26321(8) 0.41057(12) 0.0438(4) Uani 1 1 d . . . . .
 O006 O 0.68178(16) 0.55813(8) 1.02985(10) 0.0380(4) Uani 1 1 d . . . . .
 O007 O 0.25374(17) 0.26369(9) 0.26174(12) 0.0460(4) Uani 1 1 d . . . . .
 O008 O 0.97877(18) 0.60817(11) 1.04247(12) 0.0559(5) Uani 1 1 d . . . . .
 C009 C 0.1696(2) 0.33680(10) 0.60939(14) 0.0277(4) Uani 1 1 d . . . . .
 C00A C 0.5857(2) 0.46492(10) 0.78134(13) 0.0262(4) Uani 1 1 d . . . . .
 C00B C 0.6085(2) 0.33033(10) 0.55800(14) 0.0260(4) Uani 1 1 d . . . . .
 H00B H 0.606851 0.310821 0.614117 0.031 Uiso 1 1 calc R U . . .
 C00C C 0.3424(2) 0.40350(10) 0.57280(14) 0.0260(4) Uani 1 1 d . . . . .
 H00C H 0.376005 0.426929 0.528939 0.031 Uiso 1 1 calc R U . . .
 C00D C 0.6324(2) 0.39517(10) 0.55493(14) 0.0256(4) Uani 1 1 d . . . . .
 C00E C 0.4187(2) 0.40299(10) 0.66228(13) 0.0252(4) Uani 1 1 d . . . . .
 C00F C 0.5543(2) 0.43505(10) 0.68983(14) 0.0264(4) Uani 1 1 d . . . . .
 C00G C 0.6477(2) 0.43557(10) 0.63695(13) 0.0253(4) Uani 1 1 d . . . . .
 C00H C 0.2199(2) 0.37108(10) 0.54597(14) 0.0277(4) Uani 1 1 d . . . . .
 H00H H 0.170787 0.372302 0.484697 0.033 Uiso 1 1 calc R U . . .
 C00I C 0.3610(2) 0.37061(10) 0.72506(14) 0.0293(4) Uani 1 1 d . . . . .
 H00I H 0.406380 0.371403 0.787129 0.035 Uiso 1 1 calc R U . . .
 C00J C 0.6171(2) 0.38567(10) 0.39348(14) 0.0303(5) Uani 1 1 d . . . . .
 H00J H 0.620903 0.404752 0.337450 0.036 Uiso 1 1 calc R U . . .
 C00K C 0.7714(2) 0.47713(10) 0.65543(13) 0.0263(4) Uani 1 1 d . . . . .
 C00L C 0.6563(2) 0.52356(10) 0.95148(14) 0.0294(5) Uani 1 1 d . . . . .
 C00M C 0.5871(2) 0.32194(10) 0.39724(14) 0.0267(4) Uani 1 1 d . . . . .
 C00N C 0.6414(2) 0.42137(10) 0.47188(14) 0.0294(5) Uani 1 1 d . . . . .
 H00N H 0.664813 0.464732 0.469197 0.035 Uiso 1 1 calc R U . . .
 C00O C 0.5873(2) 0.29408(10) 0.48005(15) 0.0283(4) Uani 1 1 d . . . . .
 H00O H 0.572695 0.249858 0.483313 0.034 Uiso 1 1 calc R U . . .
 C00P C 0.7454(2) 0.48042(11) 0.92660(14) 0.0308(5) Uani 1 1 d . . . . .
 H00P H 0.829939 0.470401 0.966792 0.037 Uiso 1 1 calc R U . . .
 C00Q C 0.2392(2) 0.33738(11) 0.69890(14) 0.0300(5) Uani 1 1 d . . . . .
 H00Q H 0.203482 0.314932 0.742721 0.036 Uiso 1 1 calc R U . . .
 C00R C 0.5299(2) 0.53502(11) 0.89362(15) 0.0316(5) Uani 1 1 d . . . . .
 H00R H 0.467131 0.563280 0.911417 0.038 Uiso 1 1 calc R U . . .
 C00S C 1.0042(2) 0.55486(11) 0.68843(14) 0.0300(5) Uani 1 1 d . . . . .
 C00T C 0.4952(2) 0.50550(10) 0.81029(14) 0.0295(4) Uani 1 1 d . . . . .
 H00T H 0.407668 0.513125 0.772097 0.035 Uiso 1 1 calc R U . . .
 C00U C 0.7641(2) 0.54068(10) 0.67725(14) 0.0280(4) Uani 1 1 d . . . . .
 H00U H 0.677801 0.557981 0.680484 0.034 Uiso 1 1 calc R U . . .
 C00V C 0.8986(2) 0.45387(11) 0.64730(15) 0.0321(5) Uani 1 1 d . . . . .
 H00V H 0.906191 0.411064 0.630162 0.039 Uiso 1 1 calc R U . . .
 C00W C 1.1378(2) 0.64872(11) 0.74254(16) 0.0344(5) Uani 1 1 d . . . . .
 H00A H 1.046899 0.669441 0.731074 0.041 Uiso 1 1 calc R U . . .
 H00D H 1.199424 0.675409 0.715613 0.041 Uiso 1 1 calc R U . . .
 C00X C 0.7092(2) 0.45209(10) 0.84210(14) 0.0292(4) Uani 1 1 d . . . . .
 H00X H 0.770945 0.422878 0.825061 0.035 Uiso 1 1 calc R U . . .
 C00Y C 1.0137(2) 0.49204(11) 0.66374(16) 0.0345(5) Uani 1 1 d . . . . .
 H00Y H 1.099358 0.475270 0.658151 0.041 Uiso 1 1 calc R U . . .
 C00Z C 0.8781(2) 0.57965(11) 0.69443(15) 0.0307(5) Uani 1 1 d . . . . .
 H00Z H 0.870128 0.622741 0.710109 0.037 Uiso 1 1 calc R U . . .
 C010 C -0.0389(2) 0.30321(12) 0.50333(15) 0.0344(5) Uani 1 1 d . . . . .
 H01A H -0.026503 0.343623 0.473268 0.041 Uiso 1 1 calc R U . . .
 H01B H -0.134995 0.301161 0.509775 0.041 Uiso 1 1 calc R U . . .
 C011 C 0.4726(2) 0.30685(12) 0.24188(15) 0.0356(5) Uani 1 1 d . . . . .
 H01C H 0.524537 0.311761 0.193984 0.043 Uiso 1 1 calc R U . . .
 H01D H 0.436824 0.348842 0.253919 0.043 Uiso 1 1 calc R U . . .
 C012 C -0.0118(3) 0.24916(12) 0.44559(17) 0.0396(6) Uani 1 1 d . . . . .
 H01E H 0.004178 0.209970 0.482082 0.047 Uiso 1 1 calc R U . . .
 H01F H -0.092331 0.242396 0.395149 0.047 Uiso 1 1 calc R U . . .
 C013 C 1.0058(2) 0.65997(11) 0.90825(17) 0.0377(5) Uani 1 1 d . . . . .
 H01G H 0.954316 0.679472 0.851463 0.045 Uiso 1 1 calc R U . . .
 H01H H 1.054793 0.693875 0.947590 0.045 Uiso 1 1 calc R U . . .
 C014 C 0.3557(2) 0.26190(13) 0.21090(16) 0.0396(6) Uani 1 1 d . . . . .
 H01I H 0.312424 0.271403 0.147016 0.047 Uiso 1 1 calc R U . . .
 H01J H 0.392840 0.218416 0.213154 0.047 Uiso 1 1 calc R U . . .
 C015 C 0.8037(2) 0.54759(12) 1.09889(15) 0.0389(5) Uani 1 1 d . . . . .
 H01K H 0.851549 0.509575 1.083625 0.047 Uiso 1 1 calc R U . . .
 H01L H 0.778309 0.539782 1.157331 0.047 Uiso 1 1 calc R U . . .
 C016 C 0.9083(2) 0.62650(12) 0.95524(16) 0.0393(5) Uani 1 1 d . . . . .
 H01M H 0.831648 0.655029 0.959532 0.047 Uiso 1 1 calc R U . . .
 H01N H 0.869715 0.588763 0.919994 0.047 Uiso 1 1 calc R U . . .
 C017 C 0.8986(3) 0.60351(13) 1.10810(16) 0.0423(6) Uani 1 1 d . . . . .
 H01O H 0.843146 0.642486 1.105427 0.051 Uiso 1 1 calc R U . . .
 H01P H 0.961172 0.601896 1.168638 0.051 Uiso 1 1 calc R U . . .
 C018 C 1.1938(2) 0.64364(13) 0.84225(17) 0.0394(5) Uani 1 1 d . . . . .
 H01Q H 1.279024 0.618268 0.853290 0.047 Uiso 1 1 calc R U . . .
 H01R H 1.217917 0.686450 0.867108 0.047 Uiso 1 1 calc R U . . .
 C019 C 0.2827(3) 0.22780(13) 0.34069(19) 0.0460(6) Uani 1 1 d . . . . .
 H01S H 0.345736 0.251854 0.388562 0.055 Uiso 1 1 calc R U . . .
 H01T H 0.329937 0.188493 0.329586 0.055 Uiso 1 1 calc R U . . .
 C01A C 0.1580(3) 0.21113(13) 0.3729(2) 0.0537(7) Uani 1 1 d . . . . .
 H01U H 0.087327 0.194781 0.321569 0.064 Uiso 1 1 calc R U . . .
 H01V H 0.180295 0.177186 0.418724 0.064 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 O001 C009 1.372(2) . ?
 O001 C010 1.437(3) . ?
 O002 C00M 1.371(2) . ?
 O002 C011 1.448(3) . ?
 O003 C013 1.416(3) . ?
 O003 C018 1.420(3) . ?
 O004 C00S 1.377(2) . ?
 O004 C00W 1.419(3) . ?
 O005 C012 1.428(3) . ?
 O005 C01A 1.396(3) . ?
 O006 C00L 1.371(3) . ?
 O006 C015 1.437(3) . ?
 O007 C014 1.412(3) . ?
 O007 C019 1.393(3) . ?
 O008 C016 1.408(3) . ?
 O008 C017 1.416(3) . ?
 C009 C00H 1.387(3) . ?
 C009 C00Q 1.381(3) . ?
 C00A C00F 1.494(3) . ?
 C00A C00T 1.390(3) . ?
 C00A C00X 1.394(3) . ?
 C00B H00B 0.9500 . ?
 C00B C00D 1.395(3) . ?
 C00B C00O 1.386(3) . ?
 C00C H00C 0.9500 . ?
 C00C C00E 1.401(3) . ?
 C00C C00H 1.385(3) . ?
 C00D C00G 1.489(3) . ?
 C00D C00N 1.399(3) . ?
 C00E C00F 1.492(3) . ?
 C00E C00I 1.399(3) . ?
 C00F C00G 1.362(3) . ?
 C00G C00K 1.494(3) . ?
 C00H H00H 0.9500 . ?
 C00I H00I 0.9500 . ?
 C00I C00Q 1.387(3) . ?
 C00J H00J 0.9500 . ?
 C00J C00M 1.385(3) . ?
 C00J C00N 1.384(3) . ?
 C00K C00U 1.391(3) . ?
 C00K C00V 1.396(3) . ?
 C00L C00P 1.387(3) . ?
 C00L C00R 1.390(3) . ?
 C00M C00O 1.388(3) . ?
 C00N H00N 0.9500 . ?
 C00O H00O 0.9500 . ?
 C00P H00P 0.9500 . ?
 C00P C00X 1.388(3) . ?
 C00Q H00Q 0.9500 . ?
 C00R H00R 0.9500 . ?
 C00R C00T 1.383(3) . ?
 C00S C00Y 1.390(3) . ?
 C00S C00Z 1.390(3) . ?
 C00T H00T 0.9500 . ?
 C00U H00U 0.9500 . ?
 C00U C00Z 1.385(3) . ?
 C00V H00V 0.9500 . ?
 C00V C00Y 1.384(3) . ?
 C00W H00A 0.9900 . ?
 C00W H00D 0.9900 . ?
 C00W C018 1.496(3) . ?
 C00X H00X 0.9500 . ?
 C00Y H00Y 0.9500 . ?
 C00Z H00Z 0.9500 . ?
 C010 H01A 0.9900 . ?
 C010 H01B 0.9900 . ?
 C010 C012 1.502(3) . ?
 C011 H01C 0.9900 . ?
 C011 H01D 0.9900 . ?
 C011 C014 1.499(3) . ?
 C012 H01E 0.9900 . ?
 C012 H01F 0.9900 . ?
 C013 H01G 0.9900 . ?
 C013 H01H 0.9900 . ?
 C013 C016 1.509(3) . ?
 C014 H01I 0.9900 . ?
 C014 H01J 0.9900 . ?
 C015 H01K 0.9900 . ?
 C015 H01L 0.9900 . ?
 C015 C017 1.504(3) . ?
 C016 H01M 0.9900 . ?
 C016 H01N 0.9900 . ?
 C017 H01O 0.9900 . ?
 C017 H01P 0.9900 . ?
 C018 H01Q 0.9900 . ?
 C018 H01R 0.9900 . ?
 C019 H01S 0.9900 . ?
 C019 H01T 0.9900 . ?
 C019 C01A 1.482(4) . ?
 C01A H01U 0.9900 . ?
 C01A H01V 0.9900 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C009 O001 C010 120.53(17) . . ?
 C00M O002 C011 116.78(17) . . ?
 C013 O003 C018 111.80(18) . . ?
 C00S O004 C00W 120.88(17) . . ?
 C01A O005 C012 113.84(19) . . ?
 C00L O006 C015 120.83(18) . . ?
 C019 O007 C014 114.78(19) . . ?
 C016 O008 C017 115.90(19) . . ?
 O001 C009 C00H 125.20(19) . . ?
 O001 C009 C00Q 115.04(18) . . ?
 C00Q C009 C00H 119.75(19) . . ?
 C00T C00A C00F 122.61(19) . . ?
 C00T C00A C00X 117.15(19) . . ?
 C00X C00A C00F 120.24(19) . . ?
 C00D C00B H00B 119.7 . . ?
 C00O C00B H00B 119.7 . . ?
 C00O C00B C00D 120.68(19) . . ?
 C00E C00C H00C 118.8 . . ?
 C00H C00C H00C 118.8 . . ?
 C00H C00C C00E 122.39(19) . . ?
 C00B C00D C00G 121.51(18) . . ?
 C00B C00D C00N 117.78(19) . . ?
 C00N C00D C00G 120.71(19) . . ?
 C00C C00E C00F 122.17(18) . . ?
 C00I C00E C00C 116.45(18) . . ?
 C00I C00E C00F 121.38(18) . . ?
 C00E C00F C00A 116.22(17) . . ?
 C00G C00F C00A 121.00(18) . . ?
 C00G C00F C00E 122.74(18) . . ?
 C00D C00G C00K 114.85(17) . . ?
 C00F C00G C00D 122.17(18) . . ?
 C00F C00G C00K 122.98(18) . . ?
 C009 C00H H00H 120.3 . . ?
 C00C C00H C009 119.39(19) . . ?
 C00C C00H H00H 120.3 . . ?
 C00E C00I H00I 119.2 . . ?
 C00Q C00I C00E 121.62(19) . . ?
 C00Q C00I H00I 119.2 . . ?
 C00M C00J H00J 120.2 . . ?
 C00N C00J H00J 120.2 . . ?
 C00N C00J C00M 119.6(2) . . ?
 C00U C00K C00G 121.87(18) . . ?
 C00U C00K C00V 117.37(19) . . ?
 C00V C00K C00G 120.70(19) . . ?
 O006 C00L C00P 125.6(2) . . ?
 O006 C00L C00R 114.90(19) . . ?
 C00P C00L C00R 119.5(2) . . ?
 O002 C00M C00J 123.83(19) . . ?
 O002 C00M C00O 116.49(19) . . ?
 C00J C00M C00O 119.62(19) . . ?
 C00D C00N H00N 119.2 . . ?
 C00J C00N C00D 121.6(2) . . ?
 C00J C00N H00N 119.2 . . ?
 C00B C00O C00M 120.46(19) . . ?
 C00B C00O H00O 119.8 . . ?
 C00M C00O H00O 119.8 . . ?
 C00L C00P H00P 120.5 . . ?
 C00L C00P C00X 119.0(2) . . ?
 C00X C00P H00P 120.5 . . ?
 C009 C00Q C00I 120.26(19) . . ?
 C009 C00Q H00Q 119.9 . . ?
 C00I C00Q H00Q 119.9 . . ?
 C00L C00R H00R 119.8 . . ?
 C00T C00R C00L 120.4(2) . . ?
 C00T C00R H00R 119.8 . . ?
 O004 C00S C00Y 114.70(19) . . ?
 O004 C00S C00Z 125.4(2) . . ?
 C00Z C00S C00Y 119.78(19) . . ?
 C00A C00T H00T 119.3 . . ?
 C00R C00T C00A 121.3(2) . . ?
 C00R C00T H00T 119.3 . . ?
 C00K C00U H00U 118.8 . . ?
 C00Z C00U C00K 122.4(2) . . ?
 C00Z C00U H00U 118.8 . . ?
 C00K C00V H00V 119.4 . . ?
 C00Y C00V C00K 121.2(2) . . ?
 C00Y C00V H00V 119.4 . . ?
 O004 C00W H00A 109.4 . . ?
 O004 C00W H00D 109.4 . . ?
 O004 C00W C018 111.4(2) . . ?
 H00A C00W H00D 108.0 . . ?
 C018 C00W H00A 109.4 . . ?
 C018 C00W H00D 109.4 . . ?
 C00A C00X H00X 118.8 . . ?
 C00P C00X C00A 122.4(2) . . ?
 C00P C00X H00X 118.8 . . ?
 C00S C00Y H00Y 119.9 . . ?
 C00V C00Y C00S 120.2(2) . . ?
 C00V C00Y H00Y 119.9 . . ?
 C00S C00Z H00Z 120.5 . . ?
 C00U C00Z C00S 119.1(2) . . ?
 C00U C00Z H00Z 120.5 . . ?
 O001 C010 H01A 109.3 . . ?
 O001 C010 H01B 109.3 . . ?
 O001 C010 C012 111.5(2) . . ?
 H01A C010 H01B 108.0 . . ?
 C012 C010 H01A 109.3 . . ?
 C012 C010 H01B 109.3 . . ?
 O002 C011 H01C 109.8 . . ?
 O002 C011 H01D 109.8 . . ?
 O002 C011 C014 109.5(2) . . ?
 H01C C011 H01D 108.2 . . ?
 C014 C011 H01C 109.8 . . ?
 C014 C011 H01D 109.8 . . ?
 O005 C012 C010 109.30(19) . . ?
 O005 C012 H01E 109.8 . . ?
 O005 C012 H01F 109.8 . . ?
 C010 C012 H01E 109.8 . . ?
 C010 C012 H01F 109.8 . . ?
 H01E C012 H01F 108.3 . . ?
 O003 C013 H01G 109.9 . . ?
 O003 C013 H01H 109.9 . . ?
 O003 C013 C016 108.9(2) . . ?
 H01G C013 H01H 108.3 . . ?
 C016 C013 H01G 109.9 . . ?
 C016 C013 H01H 109.9 . . ?
 O007 C014 C011 114.9(2) . . ?
 O007 C014 H01I 108.5 . . ?
 O007 C014 H01J 108.5 . . ?
 C011 C014 H01I 108.5 . . ?
 C011 C014 H01J 108.5 . . ?
 H01I C014 H01J 107.5 . . ?
 O006 C015 H01K 109.4 . . ?
 O006 C015 H01L 109.4 . . ?
 O006 C015 C017 111.2(2) . . ?
 H01K C015 H01L 108.0 . . ?
 C017 C015 H01K 109.4 . . ?
 C017 C015 H01L 109.4 . . ?
 O008 C016 C013 109.4(2) . . ?
 O008 C016 H01M 109.8 . . ?
 O008 C016 H01N 109.8 . . ?
 C013 C016 H01M 109.8 . . ?
 C013 C016 H01N 109.8 . . ?
 H01M C016 H01N 108.2 . . ?
 O008 C017 C015 115.8(2) . . ?
 O008 C017 H01O 108.3 . . ?
 O008 C017 H01P 108.3 . . ?
 C015 C017 H01O 108.3 . . ?
 C015 C017 H01P 108.3 . . ?
 H01O C017 H01P 107.4 . . ?
 O003 C018 C00W 113.35(19) . . ?
 O003 C018 H01Q 108.9 . . ?
 O003 C018 H01R 108.9 . . ?
 C00W C018 H01Q 108.9 . . ?
 C00W C018 H01R 108.9 . . ?
 H01Q C018 H01R 107.7 . . ?
 O007 C019 H01S 109.1 . . ?
 O007 C019 H01T 109.1 . . ?
 O007 C019 C01A 112.7(2) . . ?
 H01S C019 H01T 107.8 . . ?
 C01A C019 H01S 109.1 . . ?
 C01A C019 H01T 109.1 . . ?
 O005 C01A C019 111.6(2) . . ?
 O005 C01A H01U 109.3 . . ?
 O005 C01A H01V 109.3 . . ?
 C019 C01A H01U 109.3 . . ?
 C019 C01A H01V 109.3 . . ?
 H01U C01A H01V 108.0 . . ?

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
 O001 C009 C00H C00C -178.5(2) . . . . ?
 O001 C009 C00Q C00I 179.1(2) . . . . ?
 O001 C010 C012 O005 -78.8(2) . . . . ?
 O002 C00M C00O C00B -178.47(18) . . . . ?
 O002 C011 C014 O007 75.5(3) . . . . ?
 O003 C013 C016 O008 69.3(3) . . . . ?
 O004 C00S C00Y C00V -178.4(2) . . . . ?
 O004 C00S C00Z C00U 177.7(2) . . . . ?
 O004 C00W C018 O003 -69.3(2) . . . . ?
 O006 C00L C00P C00X -175.6(2) . . . . ?
 O006 C00L C00R C00T 176.62(19) . . . . ?
 O006 C015 C017 O008 -79.1(3) . . . . ?
 O007 C019 C01A O005 -73.5(3) . . . . ?
 C009 O001 C010 C012 95.9(2) . . . . ?
 C00A C00F C00G C00D 166.82(19) . . . . ?
 C00A C00F C00G C00K -14.2(3) . . . . ?
 C00B C00D C00G C00F -51.3(3) . . . . ?
 C00B C00D C00G C00K 129.7(2) . . . . ?
 C00B C00D C00N C00J 5.0(3) . . . . ?
 C00C C00E C00F C00A 144.5(2) . . . . ?
 C00C C00E C00F C00G -37.8(3) . . . . ?
 C00C C00E C00I C00Q 4.1(3) . . . . ?
 C00D C00B C00O C00M -1.1(3) . . . . ?
 C00D C00G C00K C00U 133.6(2) . . . . ?
 C00D C00G C00K C00V -43.5(3) . . . . ?
 C00E C00C C00H C009 0.1(3) . . . . ?
 C00E C00F C00G C00D -10.7(3) . . . . ?
 C00E C00F C00G C00K 168.22(19) . . . . ?
 C00E C00I C00Q C009 -1.6(3) . . . . ?
 C00F C00A C00T C00R -176.6(2) . . . . ?
 C00F C00A C00X C00P 177.6(2) . . . . ?
 C00F C00E C00I C00Q -175.9(2) . . . . ?
 C00F C00G C00K C00U -45.4(3) . . . . ?
 C00F C00G C00K C00V 137.5(2) . . . . ?
 C00G C00D C00N C00J -174.9(2) . . . . ?
 C00G C00K C00U C00Z -179.95(19) . . . . ?
 C00G C00K C00V C00Y 179.6(2) . . . . ?
 C00H C009 C00Q C00I -1.8(3) . . . . ?
 C00H C00C C00E C00F 176.55(19) . . . . ?
 C00H C00C C00E C00I -3.4(3) . . . . ?
 C00I C00E C00F C00A -35.6(3) . . . . ?
 C00I C00E C00F C00G 142.1(2) . . . . ?
 C00J C00M C00O C00B 4.1(3) . . . . ?
 C00K C00U C00Z C00S 1.0(3) . . . . ?
 C00K C00V C00Y C00S -0.3(3) . . . . ?
 C00L O006 C015 C017 112.5(2) . . . . ?
 C00L C00P C00X C00A -0.6(3) . . . . ?
 C00L C00R C00T C00A -1.4(3) . . . . ?
 C00M O002 C011 C014 -124.5(2) . . . . ?
 C00M C00J C00N C00D -2.0(3) . . . . ?
 C00N C00D C00G C00F 128.6(2) . . . . ?
 C00N C00D C00G C00K -50.4(3) . . . . ?
 C00N C00J C00M O002 -179.79(19) . . . . ?
 C00N C00J C00M C00O -2.6(3) . . . . ?
 C00O C00B C00D C00G 176.52(18) . . . . ?
 C00O C00B C00D C00N -3.4(3) . . . . ?
 C00P C00L C00R C00T -2.5(3) . . . . ?
 C00Q C009 C00H C00C 2.5(3) . . . . ?
 C00R C00L C00P C00X 3.4(3) . . . . ?
 C00S O004 C00W C018 92.3(2) . . . . ?
 C00T C00A C00F C00E -49.9(3) . . . . ?
 C00T C00A C00F C00G 132.4(2) . . . . ?
 C00T C00A C00X C00P -3.1(3) . . . . ?
 C00U C00K C00V C00Y 2.4(3) . . . . ?
 C00V C00K C00U C00Z -2.8(3) . . . . ?
 C00W O004 C00S C00Y -167.7(2) . . . . ?
 C00W O004 C00S C00Z 15.7(3) . . . . ?
 C00X C00A C00F C00E 129.4(2) . . . . ?
 C00X C00A C00F C00G -48.3(3) . . . . ?
 C00X C00A C00T C00R 4.0(3) . . . . ?
 C00Y C00S C00Z C00U 1.2(3) . . . . ?
 C00Z C00S C00Y C00V -1.5(3) . . . . ?
 C010 O001 C009 C00H -6.6(3) . . . . ?
 C010 O001 C009 C00Q 172.5(2) . . . . ?
 C011 O002 C00M C00J -44.3(3) . . . . ?
 C011 O002 C00M C00O 138.4(2) . . . . ?
 C012 O005 C01A C019 -177.9(2) . . . . ?
 C013 O003 C018 C00W -83.1(2) . . . . ?
 C014 O007 C019 C01A -158.3(2) . . . . ?
 C015 O006 C00L C00P -5.8(3) . . . . ?
 C015 O006 C00L C00R 175.2(2) . . . . ?
 C016 O008 C017 C015 73.2(3) . . . . ?
 C017 O008 C016 C013 152.0(2) . . . . ?
 C018 O003 C013 C016 178.32(19) . . . . ?
 C019 O007 C014 C011 -83.2(3) . . . . ?
 C01A O005 C012 C010 166.6(2) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
