data_cu_b200702a_0ma_pl_pl
_audit_creation_date               2020-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Peshkov, V.' vsevolod@suda.edu.cn
;

Soochow University
College of Chemistry, Chemical Engineering and Materials Science
Dushu Lake Campus, Suzhou Industrial Park
Suzhou
215123
China
;

_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           'C27 H27 F N2 O3'
_chemical_formula_sum              'C27 H27 F N2 O3'
_chemical_formula_weight           446.50
_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'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 '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        '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                     13.199(2)
_cell_length_b                     11.712(2)
_cell_length_c                     15.424(3)
_cell_angle_alpha                  90
_cell_angle_beta                   91.560(9)
_cell_angle_gamma                  90
_cell_volume                       2383.5(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9433
_cell_measurement_temperature      120
_cell_measurement_theta_max        68.412
_cell_measurement_theta_min        5.048
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.705
_exptl_absorpt_correction_T_max    0.7531
_exptl_absorpt_correction_T_min    0.4852
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1500 before and 0.1041 after correction. The Ratio of minimum to maximum transmission is 0.6443. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_lustre       .
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.244
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               944
_exptl_crystal_preparation         'as in described in manuscript'
_exptl_crystal_recrystallization_method  'as described in manuscript'
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1095
_diffrn_reflns_av_unetI/netI       0.0530
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.990
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              31661
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.990
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.782
_diffrn_reflns_theta_min           4.741
_diffrn_ambient_temperature        120.15
_diffrn_detector                   'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.990
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker SMART APEX2 area detector'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_type                'Incoatec I\ms'
_diffrn_special_details            none
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3420
_reflns_number_total               4366
_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 v8.37A (Bruker, 2015)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.274
_refine_diff_density_min           -0.334
_refine_diff_density_rms           0.073
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.055
_refine_ls_hydrogen_treatment      refall
_refine_ls_matrix_type             full
_refine_ls_number_parameters       406
_refine_ls_number_reflns           4366
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0810
_refine_ls_R_factor_gt             0.0637
_refine_ls_restrained_S_all        1.055
_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)+(0.0795P)²+2.5883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1547
_refine_ls_wR_factor_ref           0.1783
_refine_special_details            none
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens     difmap
_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
 F001 F 0.08185(10) 0.07555(11) 0.49528(8) 0.0296(3) Uani 1 1 d . . . . .
 O004 O -0.00401(13) 0.04500(14) 0.34864(11) 0.0326(4) Uani 1 1 d . . . . .
 O007 O 0.21645(13) 0.13557(14) 0.35195(11) 0.0335(4) Uani 1 1 d . . . . .
 O008 O -0.05460(13) 0.33136(14) 0.46336(11) 0.0338(4) Uani 1 1 d . . . . .
 N00A N 0.15224(15) 0.24637(16) 0.45742(12) 0.0274(4) Uani 1 1 d . . . . .
 N00B N -0.06879(15) 0.18498(18) 0.55990(13) 0.0293(5) Uani 1 1 d . . . . .
 C00G C 0.01978(17) 0.2255(2) 0.28422(15) 0.0286(5) Uani 1 1 d . . . . .
 C00H C 0.02609(17) 0.14177(19) 0.35751(15) 0.0276(5) Uani 1 1 d . . . . .
 C00J C 0.14735(18) 0.4082(2) 0.55975(16) 0.0302(5) Uani 1 1 d . . . . .
 C00L C 0.23027(18) 0.2120(2) 0.40467(15) 0.0284(5) Uani 1 1 d . . . . .
 C00P C 0.32962(18) 0.2729(2) 0.41035(14) 0.0299(5) Uani 1 1 d . . . . .
 C00R C 0.17394(17) 0.2967(2) 0.54258(14) 0.0269(5) Uani 1 1 d . . . . .
 C00S C -0.02770(17) 0.23922(19) 0.49385(14) 0.0272(5) Uani 1 1 d . . . . .
 C00U C 0.16716(19) 0.4534(2) 0.64214(17) 0.0351(6) Uani 1 1 d . . . . .
 C00W C 0.3371(2) 0.3908(2) 0.41937(16) 0.0347(6) Uani 1 1 d . . . . .
 C00X C 0.21696(19) 0.2290(2) 0.60751(16) 0.0317(5) Uani 1 1 d . . . . .
 C00Y C 0.06180(18) 0.17690(19) 0.45139(15) 0.0267(5) Uani 1 1 d . . . . .
 C00Z C 0.0439(2) 0.3408(2) 0.28991(16) 0.0340(6) Uani 1 1 d . . . . .
 C010 C 0.21143(18) 0.3869(2) 0.70794(16) 0.0337(5) Uani 1 1 d . . . . .
 C012 C 0.2349(2) 0.2745(2) 0.68993(16) 0.0355(6) Uani 1 1 d . . . . .
 C014 C 0.4162(2) 0.2090(2) 0.39678(16) 0.0358(6) Uani 1 1 d . . . . .
 C015 C -0.15373(19) 0.2326(2) 0.61006(16) 0.0326(5) Uani 1 1 d . . . . .
 C018 C 0.0039(2) 0.3637(2) 0.13731(17) 0.0382(6) Uani 1 1 d . . . . .
 C019 C -0.01267(19) 0.1808(2) 0.20407(16) 0.0338(6) Uani 1 1 d . . . . .
 C01B C -0.0197(2) 0.2497(2) 0.13141(17) 0.0388(6) Uani 1 1 d . . . . .
 C01G C 0.0352(2) 0.4095(2) 0.21660(17) 0.0390(6) Uani 1 1 d . . . . .
 C01K C 0.4310(2) 0.4434(3) 0.41444(18) 0.0441(7) Uani 1 1 d . . . . .
 C01L C -0.1204(2) 0.3444(2) 0.65223(19) 0.0413(6) Uani 1 1 d . . . . .
 C01N C -0.1763(2) 0.1449(2) 0.67991(19) 0.0416(7) Uani 1 1 d . . . . .
 C01O C 0.2357(2) 0.4373(3) 0.79620(18) 0.0438(7) Uani 1 1 d . . . . .
 C01Q C 0.5172(2) 0.3792(3) 0.40117(19) 0.0480(7) Uani 1 1 d . . . . .
 C01S C 0.5103(2) 0.2619(3) 0.39243(18) 0.0437(7) Uani 1 1 d . . . . .
 C01T C -0.2473(2) 0.2493(3) 0.5498(2) 0.0491(7) Uani 1 1 d . . . . .
 H01A H -0.176(2) 0.372(3) 0.690(2) 0.044(8) Uiso 1 1 d . . . . .
 H01C H -0.106(2) 0.404(3) 0.613(2) 0.043(8) Uiso 1 1 d . . . . .
 H00B H -0.045(2) 0.117(3) 0.5740(19) 0.034(7) Uiso 1 1 d . . . . .
 H014 H 0.413(2) 0.125(3) 0.391(2) 0.045(8) Uiso 1 1 d . . . . .
 H019 H -0.030(2) 0.100(3) 0.201(2) 0.043(8) Uiso 1 1 d . . . . .
 H00W H 0.283(3) 0.435(3) 0.428(2) 0.055(10) Uiso 1 1 d . . . . .
 H01S H 0.569(2) 0.213(3) 0.385(2) 0.044(8) Uiso 1 1 d . . . . .
 H01K H 0.433(2) 0.530(3) 0.418(2) 0.044(8) Uiso 1 1 d . . . . .
 H00Z H 0.061(2) 0.374(2) 0.342(2) 0.040(8) Uiso 1 1 d . . . . .
 H01G H 0.052(2) 0.490(3) 0.2194(19) 0.041(8) Uiso 1 1 d . . . . .
 H01B H -0.042(2) 0.222(3) 0.075(2) 0.044(8) Uiso 1 1 d . . . . .
 H00X H 0.2379(19) 0.151(2) 0.5940(16) 0.022(6) Uiso 1 1 d . . . . .
 H00J H 0.114(2) 0.455(2) 0.5183(19) 0.033(7) Uiso 1 1 d . . . . .
 H012 H 0.267(2) 0.225(3) 0.733(2) 0.042(8) Uiso 1 1 d . . . . .
 H00U H 0.151(2) 0.534(3) 0.653(2) 0.051(9) Uiso 1 1 d . . . . .
 H018 H -0.001(3) 0.418(3) 0.088(2) 0.054(9) Uiso 1 1 d . . . . .
 H01M H -0.270(3) 0.174(3) 0.525(2) 0.056(9) Uiso 1 1 d . . . . .
 H01N H -0.235(3) 0.307(3) 0.504(3) 0.060(10) Uiso 1 1 d . . . . .
 H01O H -0.310(3) 0.281(3) 0.584(2) 0.063(10) Uiso 1 1 d . . . . .
 H01D H -0.053(3) 0.326(3) 0.690(2) 0.055(9) Uiso 1 1 d . . . . .
 H01Q H 0.584(3) 0.418(3) 0.404(2) 0.064(10) Uiso 1 1 d . . . . .
 H01I H 0.252(3) 0.371(3) 0.839(3) 0.064(10) Uiso 1 1 d . . . . .
 H01J H 0.296(3) 0.487(3) 0.796(2) 0.057(10) Uiso 1 1 d . . . . .
 H01L H 0.182(3) 0.487(3) 0.811(2) 0.061(10) Uiso 1 1 d . . . . .
 H01E H -0.189(2) 0.065(3) 0.660(2) 0.045(8) Uiso 1 1 d . . . . .
 H01F H -0.235(2) 0.176(3) 0.716(2) 0.044(8) Uiso 1 1 d . . . . .
 H01H H -0.118(3) 0.129(3) 0.715(2) 0.058(10) Uiso 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 F001 C00Y 1.388(3) . ?
 O004 C00H 1.208(3) . ?
 O007 C00L 1.220(3) . ?
 O008 C00S 1.226(3) . ?
 N00A C00L 1.389(3) . ?
 N00A C00R 1.461(3) . ?
 N00A C00Y 1.446(3) . ?
 N00B C00S 1.329(3) . ?
 N00B C015 1.488(3) . ?
 N00B H00B 0.88(3) . ?
 C00G C00H 1.497(3) . ?
 C00G C00Z 1.390(4) . ?
 C00G C019 1.399(3) . ?
 C00H C00Y 1.566(3) . ?
 C00J C00R 1.380(3) . ?
 C00J C00U 1.395(3) . ?
 C00J H00J 0.94(3) . ?
 C00L C00P 1.493(3) . ?
 C00P C00W 1.391(4) . ?
 C00P C014 1.386(4) . ?
 C00R C00X 1.386(3) . ?
 C00S C00Y 1.549(3) . ?
 C00U C010 1.395(4) . ?
 C00U H00U 0.99(3) . ?
 C00W C01K 1.388(4) . ?
 C00W H00W 0.90(4) . ?
 C00X C012 1.392(4) . ?
 C00X H00X 0.98(2) . ?
 C00Z C01G 1.390(4) . ?
 C00Z H00Z 0.92(3) . ?
 C010 C012 1.383(4) . ?
 C010 C01O 1.510(4) . ?
 C012 H012 0.97(3) . ?
 C014 C01S 1.392(4) . ?
 C014 H014 0.98(3) . ?
 C015 C01L 1.522(4) . ?
 C015 C01N 1.523(4) . ?
 C015 C01T 1.538(4) . ?
 C018 C01B 1.374(4) . ?
 C018 C01G 1.387(4) . ?
 C018 H018 0.99(4) . ?
 C019 C01B 1.382(4) . ?
 C019 H019 0.98(3) . ?
 C01B H01B 0.96(3) . ?
 C01G H01G 0.96(3) . ?
 C01K C01Q 1.382(4) . ?
 C01K H01K 1.02(3) . ?
 C01L H01A 1.00(3) . ?
 C01L H01C 0.94(3) . ?
 C01L H01D 1.07(4) . ?
 C01N H01E 1.00(3) . ?
 C01N H01F 1.04(3) . ?
 C01N H01H 0.95(4) . ?
 C01O H01I 1.04(4) . ?
 C01O H01J 0.98(4) . ?
 C01O H01L 0.94(4) . ?
 C01Q C01S 1.384(4) . ?
 C01Q H01Q 0.99(4) . ?
 C01S H01S 0.98(3) . ?
 C01T H01M 1.00(4) . ?
 C01T H01N 0.99(4) . ?
 C01T H01O 1.06(4) . ?

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
 C00L N00A C00R 120.86(19) . . ?
 C00L N00A C00Y 115.05(18) . . ?
 C00Y N00A C00R 115.23(18) . . ?
 C00S N00B C015 123.3(2) . . ?
 C00S N00B H00B 118.1(19) . . ?
 C015 N00B H00B 118.6(19) . . ?
 C00Z C00G C00H 125.5(2) . . ?
 C00Z C00G C019 119.0(2) . . ?
 C019 C00G C00H 115.5(2) . . ?
 O004 C00H C00G 121.2(2) . . ?
 O004 C00H C00Y 116.2(2) . . ?
 C00G C00H C00Y 122.36(19) . . ?
 C00R C00J C00U 119.5(2) . . ?
 C00R C00J H00J 122.2(17) . . ?
 C00U C00J H00J 118.3(17) . . ?
 O007 C00L N00A 120.2(2) . . ?
 O007 C00L C00P 120.3(2) . . ?
 N00A C00L C00P 119.4(2) . . ?
 C00W C00P C00L 122.7(2) . . ?
 C014 C00P C00L 117.3(2) . . ?
 C014 C00P C00W 119.6(2) . . ?
 C00J C00R N00A 120.6(2) . . ?
 C00J C00R C00X 120.2(2) . . ?
 C00X C00R N00A 119.0(2) . . ?
 O008 C00S N00B 126.5(2) . . ?
 O008 C00S C00Y 118.0(2) . . ?
 N00B C00S C00Y 115.5(2) . . ?
 C00J C00U C010 121.0(2) . . ?
 C00J C00U H00U 118.8(19) . . ?
 C010 C00U H00U 120.2(19) . . ?
 C00P C00W H00W 122(2) . . ?
 C01K C00W C00P 119.7(3) . . ?
 C01K C00W H00W 118(2) . . ?
 C00R C00X C012 119.8(2) . . ?
 C00R C00X H00X 119.5(15) . . ?
 C012 C00X H00X 120.6(15) . . ?
 F001 C00Y N00A 107.69(18) . . ?
 F001 C00Y C00H 105.96(17) . . ?
 F001 C00Y C00S 109.52(17) . . ?
 N00A C00Y C00H 115.76(18) . . ?
 N00A C00Y C00S 110.21(18) . . ?
 C00S C00Y C00H 107.52(18) . . ?
 C00G C00Z C01G 119.8(2) . . ?
 C00G C00Z H00Z 121.2(18) . . ?
 C01G C00Z H00Z 118.8(19) . . ?
 C00U C010 C01O 120.8(2) . . ?
 C012 C010 C00U 118.5(2) . . ?
 C012 C010 C01O 120.7(2) . . ?
 C00X C012 H012 117.3(18) . . ?
 C010 C012 C00X 120.9(2) . . ?
 C010 C012 H012 121.7(18) . . ?
 C00P C014 C01S 120.5(3) . . ?
 C00P C014 H014 121.4(18) . . ?
 C01S C014 H014 118.1(18) . . ?
 N00B C015 C01L 109.4(2) . . ?
 N00B C015 C01N 106.2(2) . . ?
 N00B C015 C01T 109.7(2) . . ?
 C01L C015 C01N 109.7(2) . . ?
 C01L C015 C01T 111.5(2) . . ?
 C01N C015 C01T 110.2(2) . . ?
 C01B C018 C01G 119.7(2) . . ?
 C01B C018 H018 124.2(19) . . ?
 C01G C018 H018 116.1(19) . . ?
 C00G C019 H019 118.2(18) . . ?
 C01B C019 C00G 120.6(2) . . ?
 C01B C019 H019 121.2(18) . . ?
 C018 C01B C019 120.3(2) . . ?
 C018 C01B H01B 117.0(19) . . ?
 C019 C01B H01B 122.8(19) . . ?
 C00Z C01G H01G 120.8(18) . . ?
 C018 C01G C00Z 120.7(3) . . ?
 C018 C01G H01G 118.5(18) . . ?
 C00W C01K H01K 117.4(17) . . ?
 C01Q C01K C00W 120.4(3) . . ?
 C01Q C01K H01K 122.1(17) . . ?
 C015 C01L H01A 108.7(17) . . ?
 C015 C01L H01C 114.6(19) . . ?
 C015 C01L H01D 106.5(18) . . ?
 H01A C01L H01C 107(3) . . ?
 H01A C01L H01D 111(3) . . ?
 H01C C01L H01D 109(3) . . ?
 C015 C01N H01E 116.3(18) . . ?
 C015 C01N H01F 107.9(17) . . ?
 C015 C01N H01H 111(2) . . ?
 H01E C01N H01F 112(2) . . ?
 H01E C01N H01H 98(3) . . ?
 H01F C01N H01H 112(3) . . ?
 C010 C01O H01I 108(2) . . ?
 C010 C01O H01J 112(2) . . ?
 C010 C01O H01L 108(2) . . ?
 H01I C01O H01J 107(3) . . ?
 H01I C01O H01L 117(3) . . ?
 H01J C01O H01L 104(3) . . ?
 C01K C01Q C01S 120.2(3) . . ?
 C01K C01Q H01Q 118(2) . . ?
 C01S C01Q H01Q 121(2) . . ?
 C014 C01S H01S 117.2(18) . . ?
 C01Q C01S C014 119.5(3) . . ?
 C01Q C01S H01S 123.3(18) . . ?
 C015 C01T H01M 111(2) . . ?
 C015 C01T H01N 112(2) . . ?
 C015 C01T H01O 111(2) . . ?
 H01M C01T H01N 112(3) . . ?
 H01M C01T H01O 106(3) . . ?
 H01N C01T H01O 105(3) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 O004 C00H C00Y F001 20.0(3) . . . . ?
 O004 C00H C00Y N00A 139.3(2) . . . . ?
 O004 C00H C00Y C00S -97.0(2) . . . . ?
 O007 C00L C00P C00W 137.0(2) . . . . ?
 O007 C00L C00P C014 -36.1(3) . . . . ?
 O008 C00S C00Y F001 179.21(19) . . . . ?
 O008 C00S C00Y N00A 60.9(3) . . . . ?
 O008 C00S C00Y C00H -66.1(3) . . . . ?
 N00A C00L C00P C00W -40.3(3) . . . . ?
 N00A C00L C00P C014 146.6(2) . . . . ?
 N00A C00R C00X C012 -177.8(2) . . . . ?
 N00B C00S C00Y F001 -1.8(3) . . . . ?
 N00B C00S C00Y N00A -120.1(2) . . . . ?
 N00B C00S C00Y C00H 112.9(2) . . . . ?
 C00G C00H C00Y F001 -165.73(19) . . . . ?
 C00G C00H C00Y N00A -46.5(3) . . . . ?
 C00G C00H C00Y C00S 77.2(2) . . . . ?
 C00G C00Z C01G C018 -0.9(4) . . . . ?
 C00G C019 C01B C018 -0.8(4) . . . . ?
 C00H C00G C00Z C01G 179.7(2) . . . . ?
 C00H C00G C019 C01B -178.9(2) . . . . ?
 C00J C00R C00X C012 -1.0(4) . . . . ?
 C00J C00U C010 C012 -0.4(4) . . . . ?
 C00J C00U C010 C01O 178.1(2) . . . . ?
 C00L N00A C00R C00J 115.8(2) . . . . ?
 C00L N00A C00R C00X -67.5(3) . . . . ?
 C00L N00A C00Y F001 74.9(2) . . . . ?
 C00L N00A C00Y C00H -43.4(3) . . . . ?
 C00L N00A C00Y C00S -165.70(19) . . . . ?
 C00L C00P C00W C01K -172.8(2) . . . . ?
 C00L C00P C014 C01S 173.5(2) . . . . ?
 C00P C00W C01K C01Q -0.4(4) . . . . ?
 C00P C014 C01S C01Q -0.5(4) . . . . ?
 C00R N00A C00L O007 152.7(2) . . . . ?
 C00R N00A C00L C00P -30.0(3) . . . . ?
 C00R N00A C00Y F001 -72.9(2) . . . . ?
 C00R N00A C00Y C00H 168.77(19) . . . . ?
 C00R N00A C00Y C00S 46.5(2) . . . . ?
 C00R C00J C00U C010 -1.4(4) . . . . ?
 C00R C00X C012 C010 -0.7(4) . . . . ?
 C00S N00B C015 C01L -60.8(3) . . . . ?
 C00S N00B C015 C01N -179.1(2) . . . . ?
 C00S N00B C015 C01T 61.8(3) . . . . ?
 C00U C00J C00R N00A 178.7(2) . . . . ?
 C00U C00J C00R C00X 2.1(4) . . . . ?
 C00U C010 C012 C00X 1.4(4) . . . . ?
 C00W C00P C014 C01S 0.2(4) . . . . ?
 C00W C01K C01Q C01S 0.2(4) . . . . ?
 C00Y N00A C00L O007 6.9(3) . . . . ?
 C00Y N00A C00L C00P -175.80(19) . . . . ?
 C00Y N00A C00R C00J -98.4(2) . . . . ?
 C00Y N00A C00R C00X 78.3(3) . . . . ?
 C00Z C00G C00H O004 174.0(2) . . . . ?
 C00Z C00G C00H C00Y 0.0(4) . . . . ?
 C00Z C00G C019 C01B 0.7(4) . . . . ?
 C014 C00P C00W C01K 0.2(4) . . . . ?
 C015 N00B C00S O008 -2.6(4) . . . . ?
 C015 N00B C00S C00Y 178.5(2) . . . . ?
 C019 C00G C00H O004 -6.5(3) . . . . ?
 C019 C00G C00H C00Y 179.5(2) . . . . ?
 C019 C00G C00Z C01G 0.2(4) . . . . ?
 C01B C018 C01G C00Z 0.8(4) . . . . ?
 C01G C018 C01B C019 0.1(4) . . . . ?
 C01K C01Q C01S C014 0.2(4) . . . . ?
 C01O C010 C012 C00X -177.0(2) . . . . ?

_olex2_exptl_crystal_mounting_method  'as described in manuscript'
_olex2_submission_original_sample_id  wyq-56
_olex2_submission_special_instructions  'No special instructions were received'
