data_yuanshh_190401
_audit_creation_date               2019-04-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_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           'C40 H44 O13'
_chemical_formula_sum              'C40 H44 O13'
_chemical_formula_weight           732.75
_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'
 '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                     11.56320(10)
_cell_length_b                     16.50340(10)
_cell_length_c                     18.95250(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3616.75(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      28675
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        76.6020
_cell_measurement_theta_min        3.5400
_shelx_estimated_absorpt_T_max     0.921
_shelx_estimated_absorpt_T_min     0.787
_exptl_absorpt_coefficient_mu      0.838
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.61885
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.346
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1552
_exptl_crystal_size_max            0.3
_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    0.0440
_diffrn_reflns_av_unetI/netI       0.0298
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              36090
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.122
_diffrn_reflns_theta_min           3.551
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -12.00  83.00   0.50    0.20    --   46.62-102.00  95.00  190
  2  ω   -173.00 -83.00   0.50    1.20    -- -100.00-102.00  95.00  180
  3  ω   -173.00 -83.00   0.50    1.20    -- -100.00-101.00-169.00  180
  4  ω     32.00 122.00   0.50    1.20    --  107.00 -32.00 -64.00  180
  5  ω     34.00 110.00   0.50    1.20    --  107.00-101.00-169.00  152
  6  ω   -119.00 -71.00   0.50    0.20    --  -46.62-125.00  60.00   96
  7  ω   -119.00 -71.00   0.50    0.20    --  -46.62-125.00   0.00   96
  8  ω   -119.00 -71.00   0.50    0.20    --  -46.62-125.00-120.00   96
  9  ω    -27.00  61.00   0.50    0.20    --   46.62 -38.00-150.00  176
 10  ω   -114.00 -27.00   0.50    1.20    -- -100.00  45.00 -30.00  174
 11  ω     93.00 178.00   0.50    1.20    --  107.00  45.00 -90.00  170
 12  ω     34.00 125.00   0.50    1.20    --  107.00 -61.00 -90.00  182
 13  ω     34.00 109.00   0.50    1.20    --  107.00 -94.00  30.00  150
 14  ω     92.00 178.00   0.50    1.20    --  107.00  30.00  60.00  172
 15  ω     34.00 131.00   0.50    1.20    --  107.00 -77.00-180.00  194
 16  ω     34.00 109.00   0.50    1.20    --  107.00 -94.00 120.00  150
 17  ω     34.00 131.00   0.50    1.20    --  107.00 -77.00 -90.00  194
 18  ω   -119.00 -85.00   0.50    0.20    --  -46.62 -77.00-150.00   68
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0584310000
_diffrn_orient_matrix_UB_12        0.0372541000
_diffrn_orient_matrix_UB_13        -0.0654769000
_diffrn_orient_matrix_UB_21        0.1130512000
_diffrn_orient_matrix_UB_22        0.0105050000
_diffrn_orient_matrix_UB_23        0.0420582000
_diffrn_orient_matrix_UB_31        0.0393744000
_diffrn_orient_matrix_UB_32        -0.0849732000
_diffrn_orient_matrix_UB_33        -0.0234416000
_diffrn_radiation_monochromator    mirror
_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                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.790
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.999
_reflns_number_gt                  6895
_reflns_number_total               7114
_reflns_odcompleteness_completeness  100.00
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       71.98
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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           0.152
_refine_diff_density_min           -0.185
_refine_diff_density_rms           0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 2959 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.06(5)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.040
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       502
_refine_ls_number_reflns           7114
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0307
_refine_ls_R_factor_gt             0.0296
_refine_ls_restrained_S_all        1.040
_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)+(0.0418P)²+0.7133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0751
_refine_ls_wR_factor_ref           0.0761
_refine_special_details            ?
_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
2.a Ternary CH refined with riding coordinates:
 C10(H10), C5(H5), C3(H3), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C53(H53), C43(H43), C12(H12), C47(H47), C44(H44), C49(H49),
 C45(H45), C46(H46), C52(H52), C51(H51), C50(H50)
2.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C), C29(H29A,H29B,H29C)
2.e Idealised tetrahedral OH refined as rotating group:
 O34(H34)
;
_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
 O19 O 0.48404(11) 0.43924(7) 0.60281(7) 0.0165(3) Uani 1 1 d . . . . .
 O16 O 0.84421(11) 0.58438(8) 0.59347(7) 0.0181(3) Uani 1 1 d . . . . .
 O30 O 0.34122(11) 0.58462(8) 0.62112(7) 0.0197(3) Uani 1 1 d . . . . .
 O22 O 0.89252(12) 0.42543(8) 0.62604(7) 0.0195(3) Uani 1 1 d . . . . .
 O26 O 0.35999(11) 0.45941(8) 0.73085(7) 0.0194(3) Uani 1 1 d . . . . .
 O21 O 0.51301(12) 0.31745(8) 0.65366(7) 0.0220(3) Uani 1 1 d . . . . .
 O34 O 0.51953(12) 0.70367(8) 0.73619(7) 0.0220(3) Uani 1 1 d . . . . .
 H34 H 0.506078 0.741113 0.763424 0.033 Uiso 1 1 calc GR . . . .
 O18 O 0.87402(13) 0.67872(8) 0.67777(8) 0.0259(3) Uani 1 1 d . . . . .
 O36 O 1.03943(12) 0.51661(9) 0.69957(7) 0.0248(3) Uani 1 1 d . . . . .
 O28 O 0.27414(13) 0.46290(9) 0.83756(8) 0.0286(3) Uani 1 1 d . . . . .
 O32 O 0.41594(14) 0.58759(9) 0.51137(8) 0.0285(3) Uani 1 1 d . . . . .
 O24 O 0.92833(14) 0.33116(9) 0.70853(8) 0.0310(3) Uani 1 1 d . . . . .
 O35 O 0.52147(13) 0.41896(8) 0.82287(7) 0.0248(3) Uani 1 1 d . . . . .
 C27 C 0.28629(17) 0.43089(12) 0.78107(10) 0.0230(4) Uani 1 1 d . . . . .
 C2 C 0.66976(15) 0.50500(10) 0.60213(10) 0.0160(3) Uani 1 1 d . . . . .
 C17 C 0.89175(16) 0.65387(11) 0.61886(10) 0.0184(4) Uani 1 1 d . . . . .
 C20 C 0.46472(16) 0.35975(11) 0.61061(10) 0.0172(4) Uani 1 1 d . . . . .
 C10 C 0.58878(16) 0.55098(11) 0.85267(10) 0.0190(4) Uani 1 1 d . . . . .
 H10 H 0.580808 0.605084 0.831923 0.023 Uiso 1 1 calc R . . . .
 C4 C 0.51399(16) 0.54628(11) 0.68933(9) 0.0162(3) Uani 1 1 d . . . . .
 C5 C 0.44744(16) 0.61378(11) 0.65134(10) 0.0171(4) Uani 1 1 d . . . . .
 H5 H 0.495423 0.642790 0.617004 0.021 Uiso 1 1 calc R . . . .
 C42 C 0.96937(16) 0.69315(11) 0.56654(10) 0.0191(4) Uani 1 1 d . . . . .
 C31 C 0.33516(18) 0.57587(11) 0.55044(10) 0.0213(4) Uani 1 1 d . . . . .
 C48 C 0.37863(16) 0.32948(11) 0.55822(10) 0.0191(4) Uani 1 1 d . . . . .
 C11 C 0.71233(17) 0.52282(12) 0.84587(10) 0.0192(4) Uani 1 1 d . . . . .
 H11 H 0.732142 0.473551 0.866387 0.023 Uiso 1 1 calc R . . . .
 C40 C 0.66913(17) 0.49884(12) 0.53280(10) 0.0220(4) Uani 1 1 d . . . . .
 C3 C 0.56916(15) 0.47687(11) 0.64817(9) 0.0156(3) Uani 1 1 d . . . . .
 H3 H 0.597711 0.436343 0.681714 0.019 Uiso 1 1 calc R . . . .
 C15 C 0.84419(16) 0.47568(11) 0.67998(9) 0.0179(4) Uani 1 1 d . . . . .
 H15 H 0.794058 0.443025 0.710477 0.022 Uiso 1 1 calc R . . . .
 C53 C 0.35300(17) 0.37295(12) 0.49734(10) 0.0214(4) Uani 1 1 d . . . . .
 H53 H 0.387625 0.422970 0.489323 0.026 Uiso 1 1 calc R . . . .
 C43 C 1.05034(17) 0.74853(12) 0.59219(11) 0.0236(4) Uani 1 1 d . . . . .
 H43 H 1.050963 0.762459 0.639737 0.028 Uiso 1 1 calc R . . . .
 C1 C 0.77150(15) 0.54061(11) 0.64227(9) 0.0162(3) Uani 1 1 d . . . . .
 C14 C 0.94304(16) 0.51263(11) 0.72435(10) 0.0193(4) Uani 1 1 d . . . . .
 C8 C 0.43575(16) 0.52367(11) 0.75301(9) 0.0173(4) Uani 1 1 d . . . . .
 C12 C 0.79466(17) 0.56373(12) 0.81254(10) 0.0195(4) Uani 1 1 d . . . . .
 H12 H 0.774519 0.614026 0.794139 0.023 Uiso 1 1 calc R . . . .
 C23 C 0.94064(17) 0.35528(12) 0.64953(11) 0.0210(4) Uani 1 1 d . . . . .
 C9 C 0.51400(16) 0.49088(11) 0.81187(9) 0.0183(4) Uani 1 1 d . . . . .
 C47 C 0.96615(17) 0.67428(11) 0.49497(10) 0.0208(4) Uani 1 1 d . . . . .
 H47 H 0.910778 0.638455 0.477840 0.025 Uiso 1 1 calc R . . . .
 C6 C 0.41254(16) 0.66735(11) 0.71425(10) 0.0195(4) Uani 1 1 d . . . . .
 C13 C 0.91838(17) 0.53622(12) 0.80165(10) 0.0220(4) Uani 1 1 d . . . . .
 C7 C 0.37051(16) 0.60395(11) 0.76854(10) 0.0199(4) Uani 1 1 d . . . . .
 H7A H 0.287730 0.595878 0.764135 0.024 Uiso 1 1 calc R . . . .
 H7B H 0.387066 0.622250 0.816115 0.024 Uiso 1 1 calc R . . . .
 C44 C 1.12988(19) 0.78261(13) 0.54610(12) 0.0280(4) Uani 1 1 d . . . . .
 H44 H 1.184550 0.819149 0.562926 0.034 Uiso 1 1 calc R . . . .
 C49 C 0.32654(17) 0.25451(12) 0.57031(11) 0.0236(4) Uani 1 1 d . . . . .
 H49 H 0.343946 0.225371 0.610950 0.028 Uiso 1 1 calc R . . . .
 C41 C 0.54608(18) 0.55245(13) 0.92973(10) 0.0231(4) Uani 1 1 d . . . . .
 H41A H 0.546704 0.498411 0.948472 0.035 Uiso 1 1 calc GR . . . .
 H41B H 0.468784 0.573606 0.931311 0.035 Uiso 1 1 calc GR . . . .
 H41C H 0.596165 0.586259 0.957398 0.035 Uiso 1 1 calc GR . . . .
 C45 C 1.12827(18) 0.76259(13) 0.47556(12) 0.0275(4) Uani 1 1 d . . . . .
 H45 H 1.182809 0.785070 0.445268 0.033 Uiso 1 1 calc R . . . .
 C46 C 1.04592(18) 0.70909(12) 0.44911(11) 0.0243(4) Uani 1 1 d . . . . .
 H46 H 1.044222 0.696734 0.401245 0.029 Uiso 1 1 calc R . . . .
 C52 C 0.27544(19) 0.34136(14) 0.44850(11) 0.0277(4) Uani 1 1 d . . . . .
 H52 H 0.258265 0.370266 0.407706 0.033 Uiso 1 1 calc R . . . .
 C37 C 0.94752(18) 0.45886(14) 0.84361(11) 0.0269(4) Uani 1 1 d . . . . .
 H37A H 0.901247 0.414707 0.826579 0.040 Uiso 1 1 calc GR . . . .
 H37B H 0.931557 0.467633 0.892730 0.040 Uiso 1 1 calc GR . . . .
 H37C H 1.027924 0.446067 0.837662 0.040 Uiso 1 1 calc GR . . . .
 C51 C 0.22357(19) 0.26673(15) 0.46050(12) 0.0312(5) Uani 1 1 d . . . . .
 H51 H 0.171970 0.245693 0.427624 0.037 Uiso 1 1 calc R . . . .
 C38 C 0.32235(18) 0.73172(12) 0.69857(11) 0.0249(4) Uani 1 1 d . . . . .
 H38A H 0.303144 0.759938 0.741287 0.037 Uiso 1 1 calc GR . . . .
 H38B H 0.254174 0.706494 0.679776 0.037 Uiso 1 1 calc GR . . . .
 H38C H 0.352690 0.769427 0.664737 0.037 Uiso 1 1 calc GR . . . .
 C50 C 0.24852(18) 0.22344(13) 0.52144(13) 0.0294(5) Uani 1 1 d . . . . .
 H50 H 0.213101 0.173719 0.529574 0.035 Uiso 1 1 calc R . . . .
 C39 C 1.00061(19) 0.60465(14) 0.82316(11) 0.0298(5) Uani 1 1 d . . . . .
 H39A H 1.079024 0.588198 0.814689 0.045 Uiso 1 1 calc GR . . . .
 H39B H 0.990631 0.616433 0.872387 0.045 Uiso 1 1 calc GR . . . .
 H39C H 0.983725 0.652215 0.795880 0.045 Uiso 1 1 calc GR . . . .
 C25 C 1.01006(19) 0.31600(12) 0.59263(11) 0.0259(4) Uani 1 1 d . . . . .
 H25A H 0.960177 0.301638 0.554122 0.039 Uiso 1 1 calc GR . . . .
 H25B H 1.046427 0.268081 0.610858 0.039 Uiso 1 1 calc GR . . . .
 H25C H 1.068246 0.353025 0.576311 0.039 Uiso 1 1 calc GR . . . .
 C33 C 0.21665(19) 0.55016(14) 0.52908(12) 0.0283(4) Uani 1 1 d . . . . .
 H33A H 0.197093 0.500509 0.552616 0.042 Uiso 1 1 calc GR . . . .
 H33B H 0.214442 0.541970 0.478951 0.042 Uiso 1 1 calc GR . . . .
 H33C H 0.162084 0.591452 0.541919 0.042 Uiso 1 1 calc GR . . . .
 C29 C 0.2274(2) 0.35559(14) 0.75585(13) 0.0315(5) Uani 1 1 d . . . . .
 H29A H 0.205614 0.362051 0.707297 0.047 Uiso 1 1 calc GR . . . .
 H29B H 0.159528 0.345961 0.783815 0.047 Uiso 1 1 calc GR . . . .
 H29C H 0.279178 0.310412 0.760264 0.047 Uiso 1 1 calc GR . . . .
 H40A H 0.602(2) 0.4771(15) 0.5092(14) 0.025(6) Uiso 1 1 d . . . . .
 H40B H 0.736(2) 0.5156(15) 0.5053(14) 0.026(6) Uiso 1 1 d . . . . .
 H4 H 0.5803(19) 0.5755(13) 0.7109(12) 0.013(5) Uiso 1 1 d . . . . .
 H1 H 0.7465(19) 0.5775(14) 0.6803(12) 0.015(5) 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
 O19 C20 1.339(2) . ?
 O19 C3 1.447(2) . ?
 O16 C17 1.360(2) . ?
 O16 C1 1.444(2) . ?
 O30 C5 1.438(2) . ?
 O30 C31 1.349(2) . ?
 O22 C15 1.430(2) . ?
 O22 C23 1.359(2) . ?
 O26 C27 1.361(2) . ?
 O26 C8 1.438(2) . ?
 O21 C20 1.210(2) . ?
 O34 H34 0.8200 . ?
 O34 C6 1.436(2) . ?
 O18 C17 1.207(2) . ?
 O36 C14 1.211(2) . ?
 O28 C27 1.202(3) . ?
 O32 C31 1.208(3) . ?
 O24 C23 1.195(3) . ?
 O35 C9 1.208(2) . ?
 C27 C29 1.496(3) . ?
 C2 C40 1.318(3) . ?
 C2 C3 1.526(2) . ?
 C2 C1 1.519(3) . ?
 C17 C42 1.486(3) . ?
 C20 C48 1.492(3) . ?
 C10 H10 0.9800 . ?
 C10 C11 1.508(3) . ?
 C10 C9 1.526(3) . ?
 C10 C41 1.542(3) . ?
 C4 C5 1.534(3) . ?
 C4 C3 1.526(2) . ?
 C4 C8 1.554(2) . ?
 C4 H4 0.99(2) . ?
 C5 H5 0.9800 . ?
 C5 C6 1.538(3) . ?
 C42 C43 1.396(3) . ?
 C42 C47 1.392(3) . ?
 C31 C33 1.491(3) . ?
 C48 C53 1.390(3) . ?
 C48 C49 1.395(3) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.327(3) . ?
 C40 H40A 0.97(3) . ?
 C40 H40B 0.97(3) . ?
 C3 H3 0.9800 . ?
 C15 H15 0.9800 . ?
 C15 C1 1.538(2) . ?
 C15 C14 1.544(3) . ?
 C53 H53 0.9300 . ?
 C53 C52 1.390(3) . ?
 C43 H43 0.9300 . ?
 C43 C44 1.388(3) . ?
 C1 H1 0.99(2) . ?
 C14 C13 1.543(3) . ?
 C8 C9 1.535(3) . ?
 C8 C7 1.553(3) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.515(3) . ?
 C23 C25 1.493(3) . ?
 C47 H47 0.9300 . ?
 C47 C46 1.392(3) . ?
 C6 C7 1.546(3) . ?
 C6 C38 1.518(3) . ?
 C13 C37 1.541(3) . ?
 C13 C39 1.532(3) . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C44 H44 0.9300 . ?
 C44 C45 1.377(3) . ?
 C49 H49 0.9300 . ?
 C49 C50 1.391(3) . ?
 C41 H41A 0.9600 . ?
 C41 H41B 0.9600 . ?
 C41 H41C 0.9600 . ?
 C45 H45 0.9300 . ?
 C45 C46 1.392(3) . ?
 C46 H46 0.9300 . ?
 C52 H52 0.9300 . ?
 C52 C51 1.389(3) . ?
 C37 H37A 0.9600 . ?
 C37 H37B 0.9600 . ?
 C37 H37C 0.9600 . ?
 C51 H51 0.9300 . ?
 C51 C50 1.388(4) . ?
 C38 H38A 0.9600 . ?
 C38 H38B 0.9600 . ?
 C38 H38C 0.9600 . ?
 C50 H50 0.9300 . ?
 C39 H39A 0.9600 . ?
 C39 H39B 0.9600 . ?
 C39 H39C 0.9600 . ?
 C25 H25A 0.9600 . ?
 C25 H25B 0.9600 . ?
 C25 H25C 0.9600 . ?
 C33 H33A 0.9600 . ?
 C33 H33B 0.9600 . ?
 C33 H33C 0.9600 . ?
 C29 H29A 0.9600 . ?
 C29 H29B 0.9600 . ?
 C29 H29C 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
 C20 O19 C3 117.93(14) . . ?
 C17 O16 C1 115.51(14) . . ?
 C31 O30 C5 118.40(15) . . ?
 C23 O22 C15 114.81(14) . . ?
 C27 O26 C8 115.60(14) . . ?
 C6 O34 H34 109.5 . . ?
 O26 C27 C29 110.42(17) . . ?
 O28 C27 O26 122.95(18) . . ?
 O28 C27 C29 126.62(19) . . ?
 C40 C2 C3 122.84(17) . . ?
 C40 C2 C1 122.23(17) . . ?
 C1 C2 C3 114.93(15) . . ?
 O16 C17 C42 112.08(16) . . ?
 O18 C17 O16 123.05(17) . . ?
 O18 C17 C42 124.85(17) . . ?
 O19 C20 C48 111.46(15) . . ?
 O21 C20 O19 124.24(17) . . ?
 O21 C20 C48 124.28(16) . . ?
 C11 C10 H10 109.6 . . ?
 C11 C10 C9 107.06(15) . . ?
 C11 C10 C41 112.90(16) . . ?
 C9 C10 H10 109.6 . . ?
 C9 C10 C41 107.98(15) . . ?
 C41 C10 H10 109.6 . . ?
 C5 C4 C8 104.30(14) . . ?
 C5 C4 H4 103.1(13) . . ?
 C3 C4 C5 121.01(15) . . ?
 C3 C4 C8 117.41(15) . . ?
 C3 C4 H4 104.6(13) . . ?
 C8 C4 H4 104.3(13) . . ?
 O30 C5 C4 111.86(14) . . ?
 O30 C5 H5 112.5 . . ?
 O30 C5 C6 106.08(14) . . ?
 C4 C5 H5 112.5 . . ?
 C4 C5 C6 100.67(14) . . ?
 C6 C5 H5 112.5 . . ?
 C43 C42 C17 117.27(18) . . ?
 C47 C42 C17 122.43(17) . . ?
 C47 C42 C43 120.25(18) . . ?
 O30 C31 C33 110.36(17) . . ?
 O32 C31 O30 123.47(19) . . ?
 O32 C31 C33 126.17(18) . . ?
 C53 C48 C20 121.44(17) . . ?
 C53 C48 C49 120.13(18) . . ?
 C49 C48 C20 118.39(17) . . ?
 C10 C11 H11 117.8 . . ?
 C12 C11 C10 124.31(17) . . ?
 C12 C11 H11 117.8 . . ?
 C2 C40 H40A 119.6(15) . . ?
 C2 C40 H40B 120.5(15) . . ?
 H40A C40 H40B 120(2) . . ?
 O19 C3 C2 108.01(14) . . ?
 O19 C3 C4 109.98(14) . . ?
 O19 C3 H3 108.8 . . ?
 C2 C3 H3 108.8 . . ?
 C4 C3 C2 112.50(14) . . ?
 C4 C3 H3 108.8 . . ?
 O22 C15 H15 109.5 . . ?
 O22 C15 C1 106.58(14) . . ?
 O22 C15 C14 109.21(15) . . ?
 C1 C15 H15 109.5 . . ?
 C1 C15 C14 112.48(15) . . ?
 C14 C15 H15 109.5 . . ?
 C48 C53 H53 120.1 . . ?
 C52 C53 C48 119.77(19) . . ?
 C52 C53 H53 120.1 . . ?
 C42 C43 H43 120.3 . . ?
 C44 C43 C42 119.39(19) . . ?
 C44 C43 H43 120.3 . . ?
 O16 C1 C2 108.89(14) . . ?
 O16 C1 C15 109.15(14) . . ?
 O16 C1 H1 109.3(13) . . ?
 C2 C1 C15 112.73(15) . . ?
 C2 C1 H1 112.2(13) . . ?
 C15 C1 H1 104.4(13) . . ?
 O36 C14 C15 119.43(17) . . ?
 O36 C14 C13 121.65(17) . . ?
 C13 C14 C15 118.68(16) . . ?
 O26 C8 C4 107.76(14) . . ?
 O26 C8 C9 108.14(14) . . ?
 O26 C8 C7 112.86(15) . . ?
 C9 C8 C4 107.82(14) . . ?
 C9 C8 C7 116.70(15) . . ?
 C7 C8 C4 103.02(14) . . ?
 C11 C12 H12 116.9 . . ?
 C11 C12 C13 126.14(18) . . ?
 C13 C12 H12 116.9 . . ?
 O22 C23 C25 110.69(17) . . ?
 O24 C23 O22 122.76(18) . . ?
 O24 C23 C25 126.53(18) . . ?
 O35 C9 C10 120.70(17) . . ?
 O35 C9 C8 120.92(17) . . ?
 C10 C9 C8 118.24(15) . . ?
 C42 C47 H47 120.0 . . ?
 C46 C47 C42 119.90(18) . . ?
 C46 C47 H47 120.0 . . ?
 O34 C6 C5 103.78(14) . . ?
 O34 C6 C7 111.14(15) . . ?
 O34 C6 C38 110.88(15) . . ?
 C5 C6 C7 102.09(15) . . ?
 C38 C6 C5 115.51(16) . . ?
 C38 C6 C7 112.83(16) . . ?
 C12 C13 C14 112.31(16) . . ?
 C12 C13 C37 112.61(17) . . ?
 C12 C13 C39 109.21(16) . . ?
 C37 C13 C14 103.92(15) . . ?
 C39 C13 C14 108.91(16) . . ?
 C39 C13 C37 109.74(17) . . ?
 C8 C7 H7A 110.2 . . ?
 C8 C7 H7B 110.2 . . ?
 C6 C7 C8 107.37(15) . . ?
 C6 C7 H7A 110.2 . . ?
 C6 C7 H7B 110.2 . . ?
 H7A C7 H7B 108.5 . . ?
 C43 C44 H44 119.8 . . ?
 C45 C44 C43 120.33(19) . . ?
 C45 C44 H44 119.8 . . ?
 C48 C49 H49 120.1 . . ?
 C50 C49 C48 119.8(2) . . ?
 C50 C49 H49 120.1 . . ?
 C10 C41 H41A 109.5 . . ?
 C10 C41 H41B 109.5 . . ?
 C10 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C44 C45 H45 119.6 . . ?
 C44 C45 C46 120.73(19) . . ?
 C46 C45 H45 119.6 . . ?
 C47 C46 C45 119.36(19) . . ?
 C47 C46 H46 120.3 . . ?
 C45 C46 H46 120.3 . . ?
 C53 C52 H52 119.9 . . ?
 C51 C52 C53 120.1(2) . . ?
 C51 C52 H52 119.9 . . ?
 C13 C37 H37A 109.5 . . ?
 C13 C37 H37B 109.5 . . ?
 C13 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C52 C51 H51 119.9 . . ?
 C50 C51 C52 120.2(2) . . ?
 C50 C51 H51 119.9 . . ?
 C6 C38 H38A 109.5 . . ?
 C6 C38 H38B 109.5 . . ?
 C6 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C49 C50 H50 120.0 . . ?
 C51 C50 C49 119.9(2) . . ?
 C51 C50 H50 120.0 . . ?
 C13 C39 H39A 109.5 . . ?
 C13 C39 H39B 109.5 . . ?
 C13 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C23 C25 H25A 109.5 . . ?
 C23 C25 H25B 109.5 . . ?
 C23 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C27 C29 H29A 109.5 . . ?
 C27 C29 H29B 109.5 . . ?
 C27 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 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
 O19 C20 C48 C53 18.7(2) . . . . ?
 O19 C20 C48 C49 -163.55(16) . . . . ?
 O16 C17 C42 C43 -160.10(16) . . . . ?
 O16 C17 C42 C47 17.5(2) . . . . ?
 O30 C5 C6 O34 -172.24(13) . . . . ?
 O30 C5 C6 C7 72.15(17) . . . . ?
 O30 C5 C6 C38 -50.7(2) . . . . ?
 O22 C15 C1 O16 -57.31(18) . . . . ?
 O22 C15 C1 C2 63.83(19) . . . . ?
 O22 C15 C14 O36 21.2(2) . . . . ?
 O22 C15 C14 C13 -153.24(15) . . . . ?
 O26 C8 C9 O35 14.2(2) . . . . ?
 O26 C8 C9 C10 -170.17(15) . . . . ?
 O26 C8 C7 C6 -115.62(16) . . . . ?
 O21 C20 C48 C53 -159.75(19) . . . . ?
 O21 C20 C48 C49 18.0(3) . . . . ?
 O34 C6 C7 C8 -82.57(17) . . . . ?
 O18 C17 C42 C43 18.2(3) . . . . ?
 O18 C17 C42 C47 -164.13(19) . . . . ?
 O36 C14 C13 C12 153.74(18) . . . . ?
 O36 C14 C13 C37 -84.3(2) . . . . ?
 O36 C14 C13 C39 32.6(3) . . . . ?
 C27 O26 C8 C4 178.82(15) . . . . ?
 C27 O26 C8 C9 62.52(19) . . . . ?
 C27 O26 C8 C7 -68.1(2) . . . . ?
 C17 O16 C1 C2 142.47(15) . . . . ?
 C17 O16 C1 C15 -94.09(17) . . . . ?
 C17 C42 C43 C44 175.64(18) . . . . ?
 C17 C42 C47 C46 -175.83(17) . . . . ?
 C20 O19 C3 C2 114.12(16) . . . . ?
 C20 O19 C3 C4 -122.76(16) . . . . ?
 C20 C48 C53 C52 177.65(18) . . . . ?
 C20 C48 C49 C50 -178.08(18) . . . . ?
 C10 C11 C12 C13 -177.16(17) . . . . ?
 C4 C5 C6 O34 71.11(16) . . . . ?
 C4 C5 C6 C7 -44.51(17) . . . . ?
 C4 C5 C6 C38 -167.32(16) . . . . ?
 C4 C8 C9 O35 -102.1(2) . . . . ?
 C4 C8 C9 C10 73.57(19) . . . . ?
 C4 C8 C7 C6 0.30(19) . . . . ?
 C5 O30 C31 O32 3.6(3) . . . . ?
 C5 O30 C31 C33 -176.46(15) . . . . ?
 C5 C4 C3 O19 -53.0(2) . . . . ?
 C5 C4 C3 C2 67.4(2) . . . . ?
 C5 C4 C8 O26 91.09(16) . . . . ?
 C5 C4 C8 C9 -152.40(14) . . . . ?
 C5 C4 C8 C7 -28.43(17) . . . . ?
 C5 C6 C7 C8 27.56(18) . . . . ?
 C42 C43 C44 C45 0.6(3) . . . . ?
 C42 C47 C46 C45 0.0(3) . . . . ?
 C31 O30 C5 C4 -106.91(18) . . . . ?
 C31 O30 C5 C6 144.23(16) . . . . ?
 C48 C53 C52 C51 0.1(3) . . . . ?
 C48 C49 C50 C51 0.6(3) . . . . ?
 C11 C10 C9 O35 52.1(2) . . . . ?
 C11 C10 C9 C8 -123.61(17) . . . . ?
 C11 C12 C13 C14 108.1(2) . . . . ?
 C11 C12 C13 C37 -8.8(3) . . . . ?
 C11 C12 C13 C39 -130.9(2) . . . . ?
 C40 C2 C3 O19 4.1(2) . . . . ?
 C40 C2 C3 C4 -117.4(2) . . . . ?
 C40 C2 C1 O16 15.9(2) . . . . ?
 C40 C2 C1 C15 -105.4(2) . . . . ?
 C3 O19 C20 O21 0.8(3) . . . . ?
 C3 O19 C20 C48 -177.62(14) . . . . ?
 C3 C2 C1 O16 -164.24(14) . . . . ?
 C3 C2 C1 C15 74.47(19) . . . . ?
 C3 C4 C5 O30 68.6(2) . . . . ?
 C3 C4 C5 C6 -179.06(16) . . . . ?
 C3 C4 C8 O26 -45.9(2) . . . . ?
 C3 C4 C8 C9 70.63(19) . . . . ?
 C3 C4 C8 C7 -165.40(15) . . . . ?
 C15 O22 C23 O24 11.0(3) . . . . ?
 C15 O22 C23 C25 -167.90(16) . . . . ?
 C15 C14 C13 C12 -32.0(2) . . . . ?
 C15 C14 C13 C37 90.02(19) . . . . ?
 C15 C14 C13 C39 -153.07(17) . . . . ?
 C53 C48 C49 C50 -0.2(3) . . . . ?
 C53 C52 C51 C50 0.3(3) . . . . ?
 C43 C42 C47 C46 1.7(3) . . . . ?
 C43 C44 C45 C46 1.1(3) . . . . ?
 C1 O16 C17 O18 -1.0(2) . . . . ?
 C1 O16 C17 C42 177.42(14) . . . . ?
 C1 C2 C3 O19 -175.71(14) . . . . ?
 C1 C2 C3 C4 62.72(19) . . . . ?
 C1 C15 C14 O36 -96.9(2) . . . . ?
 C1 C15 C14 C13 88.7(2) . . . . ?
 C14 C15 C1 O16 62.34(19) . . . . ?
 C14 C15 C1 C2 -176.53(15) . . . . ?
 C8 O26 C27 O28 8.8(3) . . . . ?
 C8 O26 C27 C29 -170.14(16) . . . . ?
 C8 C4 C5 O30 -66.38(18) . . . . ?
 C8 C4 C5 C6 45.91(17) . . . . ?
 C8 C4 C3 O19 76.49(19) . . . . ?
 C8 C4 C3 C2 -163.07(15) . . . . ?
 C23 O22 C15 C1 -167.53(15) . . . . ?
 C23 O22 C15 C14 70.72(19) . . . . ?
 C9 C10 C11 C12 114.7(2) . . . . ?
 C9 C8 C7 C6 118.20(17) . . . . ?
 C47 C42 C43 C44 -2.0(3) . . . . ?
 C7 C8 C9 O35 142.67(18) . . . . ?
 C7 C8 C9 C10 -41.7(2) . . . . ?
 C44 C45 C46 C47 -1.4(3) . . . . ?
 C49 C48 C53 C52 -0.1(3) . . . . ?
 C41 C10 C11 C12 -126.6(2) . . . . ?
 C41 C10 C9 O35 -69.8(2) . . . . ?
 C41 C10 C9 C8 114.55(18) . . . . ?
 C52 C51 C50 C49 -0.6(3) . . . . ?
 C38 C6 C7 C8 152.18(16) . . . . ?

_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  2.447
_oxdiff_exptl_absorpt_empirical_full_min  0.524
