data_xieyuhui_wc-17351_collect2
_audit_creation_date               2019-05-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_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           'C29 H40 N2 O9'
_chemical_formula_sum              'C29 H40 N2 O9'
_chemical_formula_weight           560.63
_chemical_absolute_configuration   ad
_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'
 '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        '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, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     7.74200(9)
_cell_length_b                     18.7784(2)
_cell_length_c                     20.7717(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3019.84(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      8857
_cell_measurement_temperature      105(7)
_cell_measurement_theta_max        73.6940
_cell_measurement_theta_min        4.8500
_shelx_estimated_absorpt_T_max     0.992
_shelx_estimated_absorpt_T_min     0.863
_exptl_absorpt_coefficient_mu      0.757
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.11452
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear yellowish yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     yellowish
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.233
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1200
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0509
_diffrn_reflns_av_unetI/netI       0.0516
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.976
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         22
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              14698
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.963
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           74.082
_diffrn_reflns_theta_min           4.257
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        105(7)
_diffrn_detector                   'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -13.00  30.00   0.25    0.34    --    0.00 -82.00  30.00  172
  2  ω    -29.00  24.00   0.25    0.34    --    0.00 -82.00 -90.00  212
  3  ω     -5.00  30.00   0.25    0.34    --    0.00  38.00  90.00  140
  4  ω     62.00  89.00   0.25    0.34    --    0.00  38.00  90.00  108
  5  ω      9.00 120.00   0.25    1.38    --   95.20 -82.00   0.00  444
  6  ω      6.00  95.00   0.25    1.38    --   95.20 -30.00 150.00  356
  7  ω     79.00 112.00   0.25    1.38    --   95.20 -30.00   0.00  132
  8  ω     73.00 109.00   0.25    1.38    --   95.20  15.00   0.00  144
  9  ω    112.00 138.00   0.25    1.38    --   95.20  15.00   0.00  104
 10  ω    148.00 178.00   0.25    1.38    --   95.20  15.00   0.00  120
 11  ω     23.00  58.00   0.25    1.38    --   95.20 -30.00   0.00  140
 12  ω     14.00 117.00   0.25    1.38    --   95.20 -61.00   0.00  412
 13  ω     19.00  90.00   0.25    1.38    --   95.20 -45.00 120.00  284
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Pro: Kappa single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.1233904000
_diffrn_orient_matrix_UB_12        0.0272536000
_diffrn_orient_matrix_UB_13        0.0527140000
_diffrn_orient_matrix_UB_21        0.1484295000
_diffrn_orient_matrix_UB_22        0.0025297000
_diffrn_orient_matrix_UB_23        -0.0493775000
_diffrn_orient_matrix_UB_31        -0.0484205000
_diffrn_orient_matrix_UB_32        0.0772990000
_diffrn_orient_matrix_UB_33        -0.0169670000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'MicroMax 007 (Cu) X-ray Source'
_reflns_Friedel_coverage           0.741
_reflns_Friedel_fraction_full      0.997
_reflns_Friedel_fraction_max       0.946
_reflns_number_gt                  5450
_reflns_number_total               5919
_reflns_odcompleteness_completeness  99.84
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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           0.253
_refine_diff_density_min           -0.292
_refine_diff_density_rms           0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 2066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.21(15)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.064
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       377
_refine_ls_number_reflns           5919
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0641
_refine_ls_R_factor_gt             0.0575
_refine_ls_restrained_S_all        1.064
_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)+(0.0732P)²+1.4619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1403
_refine_ls_wR_factor_ref           0.1428
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C11(H11), C6(H6), C10(H10), C12(H12), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 N22(H22), C9(H9), C19(H19), C3(H3), C5(H5), C4(H4)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C28(H28A,H28B,
 H28C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C)
2.e Idealised tetrahedral OH refined as rotating group:
 O33(H33)
;
_atom_sites_solution_hydrogens     mixed
_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
 O15 O 0.5191(3) 0.33736(11) 0.47694(12) 0.0270(5) Uani 1 1 d . . . . .
 O39 O 0.0900(4) 0.66703(13) 0.40539(13) 0.0349(6) Uani 1 1 d . . . . .
 O19 O 0.2300(3) 0.41075(12) 0.44646(13) 0.0328(6) Uani 1 1 d . . . . .
 O34 O 0.5090(3) 0.60380(13) 0.20675(12) 0.0328(5) Uani 1 1 d . . . . .
 O22 O 0.2381(3) 0.74362(13) 0.61952(13) 0.0347(6) Uani 1 1 d . . . . .
 O17 O 0.8026(3) 0.33385(13) 0.50341(15) 0.0405(7) Uani 1 1 d . . . . .
 O33 O 0.5072(4) 0.63978(13) 0.37857(12) 0.0357(6) Uani 1 1 d . . . . .
 H33 H 0.5853 0.6692 0.3773 0.054 Uiso 1 1 calc GR . . . .
 O37 O 0.2302(4) 0.89390(14) 0.32737(14) 0.0455(7) Uani 1 1 d . . . . .
 N22 N 0.1789(4) 0.69229(15) 0.52278(15) 0.0322(6) Uani 1 1 d . . . . .
 H22 H 0.1422 0.6532 0.5061 0.039 Uiso 1 1 calc R . . . .
 O40 O 0.3345(5) 0.92463(15) 0.45216(16) 0.0546(8) Uani 1 1 d . . . . .
 N26 N 0.6352(4) 0.23407(15) 0.50521(18) 0.0362(7) Uani 1 1 d . . . . .
 C8 C 0.5737(4) 0.43174(17) 0.39637(17) 0.0270(7) Uani 1 1 d . . . . .
 C25 C 0.6646(4) 0.30327(17) 0.49649(18) 0.0295(7) Uani 1 1 d . . . . .
 C9 C 0.6223(5) 0.49899(18) 0.38553(17) 0.0301(7) Uani 1 1 d . . . . .
 H9 H 0.6470 0.5256 0.4222 0.036 Uiso 1 1 calc R . . . .
 C7 C 0.5324(5) 0.41332(15) 0.46590(17) 0.0264(7) Uani 1 1 d . . . . .
 H7 H 0.6222 0.4331 0.4939 0.032 Uiso 1 1 calc R . . . .
 C11 C 0.5075(5) 0.59898(18) 0.32082(17) 0.0299(7) Uani 1 1 d . . . . .
 H11 H 0.3937 0.5764 0.3176 0.036 Uiso 1 1 calc R . . . .
 C1 C 0.2151(5) 0.69016(18) 0.58769(18) 0.0306(7) Uani 1 1 d . . . . .
 C6 C 0.3582(5) 0.44436(17) 0.48491(17) 0.0285(7) Uani 1 1 d . . . . .
 H6 H 0.3586 0.4954 0.4749 0.034 Uiso 1 1 calc R . . . .
 C10 C 0.6428(5) 0.53786(17) 0.32285(18) 0.0298(7) Uani 1 1 d . . . . .
 H10 H 0.6182 0.5047 0.2876 0.036 Uiso 1 1 calc R . . . .
 C2 C 0.2240(5) 0.61695(18) 0.61600(18) 0.0313(7) Uani 1 1 d . . . . .
 C21 C 0.1441(4) 0.72772(18) 0.41375(18) 0.0308(7) Uani 1 1 d . . . . .
 C20 C 0.1942(4) 0.74906(18) 0.48113(17) 0.0302(7) Uani 1 1 d . . . . .
 C12 C 0.5262(5) 0.64797(18) 0.26194(17) 0.0306(7) Uani 1 1 d . . . . .
 H12 H 0.6442 0.6668 0.2621 0.037 Uiso 1 1 calc R . . . .
 C17 C 0.2120(5) 0.84652(18) 0.37553(19) 0.0338(8) Uani 1 1 d . . . . .
 C13 C 0.4018(5) 0.71189(18) 0.26361(18) 0.0304(7) Uani 1 1 d . . . . .
 H13A H 0.4291 0.7403 0.3013 0.037 Uiso 1 1 calc R . . . .
 H13B H 0.4244 0.7412 0.2261 0.037 Uiso 1 1 calc R . . . .
 C19 C 0.2468(5) 0.81530(18) 0.49394(18) 0.0327(7) Uani 1 1 d . . . . .
 H19 H 0.2706 0.8286 0.5361 0.039 Uiso 1 1 calc R . . . .
 C3 C 0.2660(5) 0.56225(18) 0.57823(18) 0.0334(8) Uani 1 1 d . . . . .
 H3 H 0.2923 0.5732 0.5357 0.040 Uiso 1 1 calc R . . . .
 C14 C 0.2085(5) 0.69480(18) 0.26513(18) 0.0305(7) Uani 1 1 d . . . . .
 H14 H 0.1914 0.6525 0.2921 0.037 Uiso 1 1 calc R . . . .
 C16 C 0.1573(5) 0.77960(19) 0.36089(18) 0.0316(7) Uani 1 1 d . . . . .
 C30 C 0.1368(5) 0.6791(2) 0.19870(19) 0.0380(8) Uani 1 1 d . . . . .
 H30A H 0.1539 0.7198 0.1714 0.057 Uiso 1 1 calc GR . . . .
 H30B H 0.0155 0.6690 0.2019 0.057 Uiso 1 1 calc GR . . . .
 H30C H 0.1954 0.6387 0.1808 0.057 Uiso 1 1 calc GR . . . .
 C18 C 0.2669(5) 0.86657(19) 0.4423(2) 0.0370(8) Uani 1 1 d . . . . .
 C15 C 0.1040(5) 0.75684(19) 0.29465(18) 0.0336(8) Uani 1 1 d . . . . .
 H15A H 0.1133 0.7976 0.2662 0.040 Uiso 1 1 calc R . . . .
 H15B H -0.0167 0.7431 0.2960 0.040 Uiso 1 1 calc R . . . .
 C5 C 0.3157(5) 0.43546(19) 0.55461(18) 0.0369(8) Uani 1 1 d . . . . .
 H5 H 0.3175 0.3893 0.5708 0.044 Uiso 1 1 calc R . . . .
 C23 C 0.1914(6) 0.6130(2) 0.68692(18) 0.0402(9) Uani 1 1 d . . . . .
 H23A H 0.2770 0.6405 0.7093 0.060 Uiso 1 1 calc GR . . . .
 H23B H 0.1975 0.5643 0.7007 0.060 Uiso 1 1 calc GR . . . .
 H23C H 0.0787 0.6317 0.6962 0.060 Uiso 1 1 calc GR . . . .
 C29 C 0.5745(5) 0.6349(2) 0.14944(19) 0.0402(9) Uani 1 1 d . . . . .
 H29A H 0.5713 0.6004 0.1153 0.060 Uiso 1 1 calc GR . . . .
 H29B H 0.6916 0.6499 0.1563 0.060 Uiso 1 1 calc GR . . . .
 H29C H 0.5051 0.6752 0.1379 0.060 Uiso 1 1 calc GR . . . .
 C4 C 0.2753(6) 0.4875(2) 0.59593(19) 0.0383(8) Uani 1 1 d . . . . .
 H4 H 0.2517 0.4752 0.6384 0.046 Uiso 1 1 calc R . . . .
 C28 C 0.8290(5) 0.5649(2) 0.3155(2) 0.0385(9) Uani 1 1 d . . . . .
 H28A H 0.8527 0.5995 0.3483 0.058 Uiso 1 1 calc GR . . . .
 H28B H 0.8429 0.5864 0.2739 0.058 Uiso 1 1 calc GR . . . .
 H28C H 0.9077 0.5257 0.3198 0.058 Uiso 1 1 calc GR . . . .
 C27 C 0.5441(6) 0.37611(19) 0.3466(2) 0.0432(10) Uani 1 1 d . . . . .
 H27A H 0.4244 0.3628 0.3464 0.065 Uiso 1 1 calc GR . . . .
 H27B H 0.6137 0.3351 0.3561 0.065 Uiso 1 1 calc GR . . . .
 H27C H 0.5752 0.3945 0.3050 0.065 Uiso 1 1 calc GR . . . .
 C24 C 0.0745(5) 0.4519(2) 0.4420(2) 0.0469(10) Uani 1 1 d . . . . .
 H24A H -0.0059 0.4282 0.4140 0.070 Uiso 1 1 calc GR . . . .
 H24B H 0.1008 0.4981 0.4248 0.070 Uiso 1 1 calc GR . . . .
 H24C H 0.0244 0.4570 0.4840 0.070 Uiso 1 1 calc GR . . . .
 C31 C 0.1915(9) 0.9656(2) 0.3364(3) 0.0640(14) Uani 1 1 d . . . . .
 H31A H 0.1219 0.9822 0.3012 0.096 Uiso 1 1 calc GR . . . .
 H31B H 0.2967 0.9926 0.3381 0.096 Uiso 1 1 calc GR . . . .
 H31C H 0.1292 0.9714 0.3760 0.096 Uiso 1 1 calc GR . . . .
 H26A H 0.527(7) 0.213(2) 0.498(2) 0.048(13) Uiso 1 1 d . . . . .
 H26B H 0.709(7) 0.210(3) 0.523(3) 0.052(14) 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
 O15 C25 1.358(4) . ?
 O15 C7 1.448(3) . ?
 O39 C21 1.226(4) . ?
 O19 C6 1.422(4) . ?
 O19 C24 1.434(4) . ?
 O34 C12 1.421(4) . ?
 O34 C29 1.419(4) . ?
 O22 C1 1.215(4) . ?
 O17 C25 1.221(4) . ?
 O33 H33 0.8200 . ?
 O33 C11 1.423(4) . ?
 O37 C17 1.346(5) . ?
 O37 C31 1.391(5) . ?
 N22 H22 0.8600 . ?
 N22 C1 1.377(5) . ?
 N22 C20 1.378(5) . ?
 O40 C18 1.226(5) . ?
 N26 C25 1.332(4) . ?
 N26 H26A 0.94(5) . ?
 N26 H26B 0.82(6) . ?
 C8 C9 1.337(5) . ?
 C8 C7 1.519(5) . ?
 C8 C27 1.488(5) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.501(5) . ?
 C7 H7 0.9800 . ?
 C7 C6 1.522(5) . ?
 C11 H11 0.9800 . ?
 C11 C10 1.554(5) . ?
 C11 C12 1.537(5) . ?
 C1 C2 1.497(5) . ?
 C6 H6 0.9800 . ?
 C6 C5 1.494(5) . ?
 C10 H10 0.9800 . ?
 C10 C28 1.536(5) . ?
 C2 C3 1.333(5) . ?
 C2 C23 1.497(5) . ?
 C21 C20 1.507(5) . ?
 C21 C16 1.471(5) . ?
 C20 C19 1.336(5) . ?
 C12 H12 0.9800 . ?
 C12 C13 1.539(5) . ?
 C17 C16 1.361(5) . ?
 C17 C18 1.499(5) . ?
 C13 H13A 0.9700 . ?
 C13 H13B 0.9700 . ?
 C13 C14 1.531(5) . ?
 C19 H19 0.9300 . ?
 C19 C18 1.449(5) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.452(5) . ?
 C14 H14 0.9800 . ?
 C14 C30 1.516(5) . ?
 C14 C15 1.545(5) . ?
 C16 C15 1.499(5) . ?
 C30 H30A 0.9600 . ?
 C30 H30B 0.9600 . ?
 C30 H30C 0.9600 . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C5 H5 0.9300 . ?
 C5 C4 1.338(5) . ?
 C23 H23A 0.9600 . ?
 C23 H23B 0.9600 . ?
 C23 H23C 0.9600 . ?
 C29 H29A 0.9600 . ?
 C29 H29B 0.9600 . ?
 C29 H29C 0.9600 . ?
 C4 H4 0.9300 . ?
 C28 H28A 0.9600 . ?
 C28 H28B 0.9600 . ?
 C28 H28C 0.9600 . ?
 C27 H27A 0.9600 . ?
 C27 H27B 0.9600 . ?
 C27 H27C 0.9600 . ?
 C24 H24A 0.9600 . ?
 C24 H24B 0.9600 . ?
 C24 H24C 0.9600 . ?
 C31 H31A 0.9600 . ?
 C31 H31B 0.9600 . ?
 C31 H31C 0.9600 . ?

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
 C25 O15 C7 116.9(2) . . ?
 C6 O19 C24 112.5(3) . . ?
 C29 O34 C12 113.8(3) . . ?
 C11 O33 H33 109.5 . . ?
 C17 O37 C31 121.1(4) . . ?
 C1 N22 H22 115.9 . . ?
 C1 N22 C20 128.3(3) . . ?
 C20 N22 H22 115.9 . . ?
 C25 N26 H26A 123(3) . . ?
 C25 N26 H26B 119(4) . . ?
 H26A N26 H26B 118(5) . . ?
 C9 C8 C7 115.8(3) . . ?
 C9 C8 C27 126.1(3) . . ?
 C27 C8 C7 118.0(3) . . ?
 O17 C25 O15 122.6(3) . . ?
 O17 C25 N26 126.3(3) . . ?
 N26 C25 O15 111.0(3) . . ?
 C8 C9 H9 115.3 . . ?
 C8 C9 C10 129.4(3) . . ?
 C10 C9 H9 115.3 . . ?
 O15 C7 C8 112.9(3) . . ?
 O15 C7 H7 109.2 . . ?
 O15 C7 C6 105.8(3) . . ?
 C8 C7 H7 109.2 . . ?
 C8 C7 C6 110.2(3) . . ?
 C6 C7 H7 109.2 . . ?
 O33 C11 H11 106.8 . . ?
 O33 C11 C10 112.1(3) . . ?
 O33 C11 C12 110.4(3) . . ?
 C10 C11 H11 106.8 . . ?
 C12 C11 H11 106.8 . . ?
 C12 C11 C10 113.6(3) . . ?
 O22 C1 N22 122.6(3) . . ?
 O22 C1 C2 122.6(3) . . ?
 N22 C1 C2 114.9(3) . . ?
 O19 C6 C7 107.6(3) . . ?
 O19 C6 H6 108.4 . . ?
 O19 C6 C5 109.9(3) . . ?
 C7 C6 H6 108.4 . . ?
 C5 C6 C7 113.8(3) . . ?
 C5 C6 H6 108.4 . . ?
 C9 C10 C11 108.1(3) . . ?
 C9 C10 H10 108.6 . . ?
 C9 C10 C28 110.2(3) . . ?
 C11 C10 H10 108.6 . . ?
 C28 C10 C11 112.7(3) . . ?
 C28 C10 H10 108.6 . . ?
 C3 C2 C1 119.2(3) . . ?
 C3 C2 C23 125.6(3) . . ?
 C23 C2 C1 115.1(3) . . ?
 O39 C21 C20 117.8(3) . . ?
 O39 C21 C16 122.2(3) . . ?
 C16 C21 C20 119.9(3) . . ?
 N22 C20 C21 110.8(3) . . ?
 C19 C20 N22 128.4(3) . . ?
 C19 C20 C21 120.7(3) . . ?
 O34 C12 C11 106.5(3) . . ?
 O34 C12 H12 107.5 . . ?
 O34 C12 C13 114.5(3) . . ?
 C11 C12 H12 107.5 . . ?
 C11 C12 C13 113.0(3) . . ?
 C13 C12 H12 107.5 . . ?
 O37 C17 C16 118.5(3) . . ?
 O37 C17 C18 119.5(3) . . ?
 C16 C17 C18 121.8(3) . . ?
 C12 C13 H13A 108.1 . . ?
 C12 C13 H13B 108.1 . . ?
 H13A C13 H13B 107.3 . . ?
 C14 C13 C12 116.7(3) . . ?
 C14 C13 H13A 108.1 . . ?
 C14 C13 H13B 108.1 . . ?
 C20 C19 H19 119.9 . . ?
 C20 C19 C18 120.3(3) . . ?
 C18 C19 H19 119.9 . . ?
 C2 C3 H3 116.3 . . ?
 C2 C3 C4 127.4(4) . . ?
 C4 C3 H3 116.3 . . ?
 C13 C14 H14 108.3 . . ?
 C13 C14 C15 111.2(3) . . ?
 C30 C14 C13 112.3(3) . . ?
 C30 C14 H14 108.3 . . ?
 C30 C14 C15 108.4(3) . . ?
 C15 C14 H14 108.3 . . ?
 C21 C16 C15 118.5(3) . . ?
 C17 C16 C21 117.8(3) . . ?
 C17 C16 C15 123.7(3) . . ?
 C14 C30 H30A 109.5 . . ?
 C14 C30 H30B 109.5 . . ?
 C14 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 O40 C18 C17 119.9(4) . . ?
 O40 C18 C19 120.9(4) . . ?
 C19 C18 C17 119.1(3) . . ?
 C14 C15 H15A 108.3 . . ?
 C14 C15 H15B 108.3 . . ?
 C16 C15 C14 115.8(3) . . ?
 C16 C15 H15A 108.3 . . ?
 C16 C15 H15B 108.3 . . ?
 H15A C15 H15B 107.4 . . ?
 C6 C5 H5 116.9 . . ?
 C4 C5 C6 126.2(3) . . ?
 C4 C5 H5 116.9 . . ?
 C2 C23 H23A 109.5 . . ?
 C2 C23 H23B 109.5 . . ?
 C2 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 O34 C29 H29A 109.5 . . ?
 O34 C29 H29B 109.5 . . ?
 O34 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C3 C4 H4 118.1 . . ?
 C5 C4 C3 123.7(4) . . ?
 C5 C4 H4 118.1 . . ?
 C10 C28 H28A 109.5 . . ?
 C10 C28 H28B 109.5 . . ?
 C10 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C8 C27 H27A 109.5 . . ?
 C8 C27 H27B 109.5 . . ?
 C8 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 O19 C24 H24A 109.5 . . ?
 O19 C24 H24B 109.5 . . ?
 O19 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 O37 C31 H31A 109.5 . . ?
 O37 C31 H31B 109.5 . . ?
 O37 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?

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
 O15 C7 C6 O19 -58.4(3) . . . . ?
 O15 C7 C6 C5 63.7(4) . . . . ?
 O39 C21 C20 N22 3.7(5) . . . . ?
 O39 C21 C20 C19 -177.0(3) . . . . ?
 O39 C21 C16 C17 177.3(4) . . . . ?
 O39 C21 C16 C15 -0.5(5) . . . . ?
 O19 C6 C5 C4 -115.0(4) . . . . ?
 O34 C12 C13 C14 61.9(4) . . . . ?
 O22 C1 C2 C3 -153.6(4) . . . . ?
 O22 C1 C2 C23 23.8(5) . . . . ?
 O33 C11 C10 C9 48.2(4) . . . . ?
 O33 C11 C10 C28 -73.9(4) . . . . ?
 O33 C11 C12 O34 -174.6(3) . . . . ?
 O33 C11 C12 C13 -48.1(4) . . . . ?
 O37 C17 C16 C21 177.9(3) . . . . ?
 O37 C17 C16 C15 -4.4(6) . . . . ?
 O37 C17 C18 O40 -3.1(6) . . . . ?
 O37 C17 C18 C19 179.9(3) . . . . ?
 N22 C1 C2 C3 26.4(5) . . . . ?
 N22 C1 C2 C23 -156.3(3) . . . . ?
 N22 C20 C19 C18 175.2(4) . . . . ?
 C8 C9 C10 C11 115.4(4) . . . . ?
 C8 C9 C10 C28 -121.0(4) . . . . ?
 C8 C7 C6 O19 64.1(3) . . . . ?
 C8 C7 C6 C5 -173.8(3) . . . . ?
 C25 O15 C7 C8 92.9(3) . . . . ?
 C25 O15 C7 C6 -146.5(3) . . . . ?
 C9 C8 C7 O15 -166.9(3) . . . . ?
 C9 C8 C7 C6 75.0(4) . . . . ?
 C7 O15 C25 O17 -1.5(5) . . . . ?
 C7 O15 C25 N26 179.7(3) . . . . ?
 C7 C8 C9 C10 -168.5(3) . . . . ?
 C7 C6 C5 C4 124.2(4) . . . . ?
 C11 C12 C13 C14 -60.2(4) . . . . ?
 C1 N22 C20 C21 178.9(3) . . . . ?
 C1 N22 C20 C19 -0.3(6) . . . . ?
 C1 C2 C3 C4 -177.5(4) . . . . ?
 C6 C5 C4 C3 0.3(7) . . . . ?
 C10 C11 C12 O34 58.5(4) . . . . ?
 C10 C11 C12 C13 -175.0(3) . . . . ?
 C2 C3 C4 C5 178.8(4) . . . . ?
 C21 C20 C19 C18 -3.9(5) . . . . ?
 C21 C16 C15 C14 -61.7(5) . . . . ?
 C20 N22 C1 O22 13.4(6) . . . . ?
 C20 N22 C1 C2 -166.5(3) . . . . ?
 C20 C21 C16 C17 -1.3(5) . . . . ?
 C20 C21 C16 C15 -179.2(3) . . . . ?
 C20 C19 C18 O40 -171.2(4) . . . . ?
 C20 C19 C18 C17 5.8(5) . . . . ?
 C12 C11 C10 C9 174.2(3) . . . . ?
 C12 C11 C10 C28 52.1(4) . . . . ?
 C12 C13 C14 C30 -82.1(4) . . . . ?
 C12 C13 C14 C15 156.2(3) . . . . ?
 C17 C16 C15 C14 120.6(4) . . . . ?
 C13 C14 C15 C16 -56.2(4) . . . . ?
 C16 C21 C20 N22 -177.6(3) . . . . ?
 C16 C21 C20 C19 1.7(5) . . . . ?
 C16 C17 C18 O40 171.4(4) . . . . ?
 C16 C17 C18 C19 -5.6(6) . . . . ?
 C30 C14 C15 C16 179.9(3) . . . . ?
 C18 C17 C16 C21 3.3(5) . . . . ?
 C18 C17 C16 C15 -178.9(3) . . . . ?
 C23 C2 C3 C4 5.4(7) . . . . ?
 C29 O34 C12 C11 -161.5(3) . . . . ?
 C29 O34 C12 C13 72.9(4) . . . . ?
 C27 C8 C9 C10 6.6(6) . . . . ?
 C27 C8 C7 O15 17.7(4) . . . . ?
 C27 C8 C7 C6 -100.5(4) . . . . ?
 C24 O19 C6 C7 -158.3(3) . . . . ?
 C24 O19 C6 C5 77.2(4) . . . . ?
 C31 O37 C17 C16 144.2(5) . . . . ?
 C31 O37 C17 C18 -41.2(6) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  6.155
_oxdiff_exptl_absorpt_empirical_full_min  0.203
