data_d8d7h
_audit_creation_date               2020-08-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_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           'C35 H42 O13'
_chemical_formula_sum              'C35 H42 O13'
_chemical_formula_weight           670.68
_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                     8.31760(10)
_cell_length_b                     17.6207(2)
_cell_length_c                     23.4372(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3435.00(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      18348
_cell_measurement_temperature      100.01(13)
_cell_measurement_theta_max        73.6950
_cell_measurement_theta_min        3.1010
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.830
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.39553
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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      1.297
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1424
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0635
_diffrn_reflns_av_unetI/netI       0.0351
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              38975
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.987
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.868
_diffrn_reflns_theta_min           3.138
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(13)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2684
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -65.00  33.00   1.00    1.50    --  -41.11  37.00 -30.00   98
  2  ω    -65.00  33.00   1.00    1.50    --  -41.11  37.00-180.00   98
  3  ω   -121.00   0.00   1.00    1.50    --  -41.11 -19.00   0.00  121
  4  ω     82.00 178.00   1.00    2.50    --  107.58  45.00 150.00   96
  5  ω     25.00 109.00   1.00    2.50    --  107.58 -94.00 -60.00   84
  6  ω     31.00 136.00   1.00    2.50    --  107.58 -30.00 120.00  105
  7  ω     75.00 178.00   1.00    2.50    --  107.58  77.00  90.00  103
  8  ω     78.00 178.00   1.00    2.50    --  107.58  61.00 -60.00  100
  9  ω   -113.00 -13.00   1.00    1.50    --  -41.11 -57.00-150.00  100
 10  ω     23.00  97.00   1.00    1.50    --   41.11-125.00 120.00   74
 11  ω     75.00 178.00   1.00    2.50    --  107.58  77.00-150.00  103
 12  ω     79.00 178.00   1.00    2.50    --  107.58  30.00  30.00   99
 13  ω     78.00 178.00   1.00    2.50    --  107.58  61.00 -90.00  100
 14  ω     25.00 109.00   1.00    2.50    --  107.58 -94.00 120.00   84
 15  ω   -117.00  -9.00   1.00    1.50    --  -41.11 -77.00 -30.00  108
 16  ω      9.00 117.00   1.00    1.50    --   41.11  77.00 150.00  108
 17  ω     94.00 178.00   1.00    2.50    --  107.58 125.00 150.00   84
 18  ω     25.00 109.00   1.00    2.50    --  107.58 -94.00-150.00   84
 19  ω     78.00 141.00   1.00    2.50    --  107.58  61.00-180.00   63
 20  ω     78.00 178.00   1.00    2.50    --  107.58  61.00  60.00  100
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.1204951000
_diffrn_orient_matrix_UB_12        0.0657523000
_diffrn_orient_matrix_UB_13        -0.0072269000
_diffrn_orient_matrix_UB_21        -0.0224596000
_diffrn_orient_matrix_UB_22        0.0213655000
_diffrn_orient_matrix_UB_23        0.0632245000
_diffrn_orient_matrix_UB_31        0.1388081000
_diffrn_orient_matrix_UB_32        -0.0535452000
_diffrn_orient_matrix_UB_33        0.0164724000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.764
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.980
_reflns_number_gt                  6520
_reflns_number_total               6858
_reflns_odcompleteness_completeness  100.00
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.257
_refine_diff_density_min           -0.225
_refine_diff_density_rms           0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 2691 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.06(9)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.036
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       450
_refine_ls_number_reflns           6858
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0425
_refine_ls_R_factor_gt             0.0403
_refine_ls_restrained_S_all        1.036
_refine_ls_shift/su_max            0.005
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0616P)²+0.9441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1052
_refine_ls_wR_factor_ref           0.1077
_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:
 C3(H3), C4(H4), C5(H5A), C7(H7), C8(H8), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C)
2.e Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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
 O1 O -0.2183(2) -0.64743(10) -0.57758(8) 0.0212(4) Uani 1 1 d . . . . .
 O2 O -0.2088(3) -0.74469(11) -0.64011(10) 0.0332(5) Uani 1 1 d . . . . .
 O3 O -0.5808(2) -0.57813(10) -0.51267(7) 0.0188(4) Uani 1 1 d . . . . .
 O4 O -0.4878(2) -0.58239(15) -0.42239(8) 0.0362(5) Uani 1 1 d . . . . .
 O5 O -0.6731(2) -0.53370(11) -0.62853(8) 0.0222(4) Uani 1 1 d . . . . .
 H5 H -0.701109 -0.514101 -0.658669 0.033 Uiso 1 1 calc R U . . .
 O6 O -0.5412(3) -0.50612(11) -0.72557(8) 0.0277(4) Uani 1 1 d . . . . .
 O7 O -0.3871(2) -0.42903(10) -0.50747(7) 0.0194(4) Uani 1 1 d . . . . .
 O8 O -0.6115(3) -0.37988(14) -0.46896(9) 0.0357(5) Uani 1 1 d . . . . .
 O9 O -0.1879(2) -0.32368(9) -0.56569(7) 0.0184(4) Uani 1 1 d . . . . .
 O10 O 0.0247(3) -0.40101(12) -0.57804(8) 0.0316(5) Uani 1 1 d . . . . .
 O11 O -0.2746(2) -0.23010(10) -0.64890(7) 0.0229(4) Uani 1 1 d . . . . .
 O12 O -0.2595(4) -0.19195(12) -0.74010(9) 0.0447(7) Uani 1 1 d . . . . .
 O13 O 0.0341(3) -0.26223(11) -0.67195(8) 0.0287(4) Uani 1 1 d . . . . .
 C1 C -0.4922(3) -0.64202(14) -0.62188(11) 0.0202(5) Uani 1 1 d . . . . .
 H1A H -0.597399 -0.665103 -0.617533 0.024 Uiso 1 1 calc R U . . .
 H1B H -0.438555 -0.665662 -0.654037 0.024 Uiso 1 1 calc R U . . .
 C2 C -0.3929(3) -0.65315(15) -0.56736(11) 0.0209(5) Uani 1 1 d . . . . .
 C3 C -0.4200(3) -0.57883(14) -0.53526(10) 0.0190(5) Uani 1 1 d . . . . .
 H3 H -0.338989 -0.570546 -0.505542 0.023 Uiso 1 1 calc R U . . .
 C4 C -0.4118(3) -0.51840(14) -0.58226(9) 0.0167(5) Uani 1 1 d . . . . .
 H4 H -0.299581 -0.513140 -0.594416 0.020 Uiso 1 1 calc R U . . .
 C5 C -0.4714(3) -0.44103(14) -0.56143(9) 0.0173(5) Uani 1 1 d . . . . .
 H5A H -0.587084 -0.444252 -0.553920 0.021 Uiso 1 1 calc R U . . .
 C6 C -0.4396(3) -0.37374(14) -0.60001(10) 0.0175(5) Uani 1 1 d . . . . .
 C7 C -0.2653(3) -0.35744(14) -0.61489(10) 0.0176(5) Uani 1 1 d . . . . .
 H7 H -0.212366 -0.406080 -0.622548 0.021 Uiso 1 1 calc R U . . .
 C8 C -0.2372(3) -0.30569(13) -0.66677(10) 0.0190(5) Uani 1 1 d . . . . .
 H8 H -0.309315 -0.320672 -0.697850 0.023 Uiso 1 1 calc R U . . .
 C9 C -0.0612(3) -0.30971(13) -0.68746(10) 0.0192(5) Uani 1 1 d . . . . .
 C10 C -0.0153(3) -0.37279(14) -0.72965(10) 0.0202(5) Uani 1 1 d . . . . .
 C11 C -0.0828(3) -0.44812(14) -0.71056(10) 0.0200(5) Uani 1 1 d . . . . .
 H11 H -0.033508 -0.471298 -0.679500 0.024 Uiso 1 1 calc R U . . .
 C12 C -0.2053(3) -0.48406(14) -0.73389(10) 0.0215(5) Uani 1 1 d . . . . .
 H12 H -0.249579 -0.463474 -0.766873 0.026 Uiso 1 1 calc R U . . .
 C13 C -0.2788(3) -0.55611(14) -0.71101(10) 0.0209(5) Uani 1 1 d . . . . .
 H13 H -0.216885 -0.574130 -0.678123 0.025 Uiso 1 1 calc R U . . .
 C14 C -0.4490(3) -0.53585(13) -0.69240(10) 0.0193(5) Uani 1 1 d . . . . .
 C15 C -0.5097(3) -0.55514(14) -0.63221(10) 0.0183(5) Uani 1 1 d . . . . .
 C16 C -0.4293(4) -0.72450(15) -0.53369(12) 0.0281(6) Uani 1 1 d . . . . .
 H16A H -0.409279 -0.768197 -0.557106 0.042 Uiso 1 1 calc R U . . .
 H16B H -0.539963 -0.724140 -0.522093 0.042 Uiso 1 1 calc R U . . .
 H16C H -0.361604 -0.726391 -0.500539 0.042 Uiso 1 1 calc R U . . .
 C17 C -0.5626(3) -0.33272(15) -0.61865(11) 0.0230(5) Uani 1 1 d . . . . .
 C18 C -0.0806(3) -0.34757(15) -0.78821(10) 0.0229(5) Uani 1 1 d . . . . .
 H18A H -0.194295 -0.338808 -0.785438 0.034 Uiso 1 1 calc R U . . .
 H18B H -0.060429 -0.386581 -0.815885 0.034 Uiso 1 1 calc R U . . .
 H18C H -0.027914 -0.301610 -0.799769 0.034 Uiso 1 1 calc R U . . .
 C19 C 0.1685(3) -0.37901(16) -0.73262(12) 0.0268(6) Uani 1 1 d . . . . .
 H19A H 0.212559 -0.331876 -0.745939 0.040 Uiso 1 1 calc R U . . .
 H19B H 0.197721 -0.418997 -0.758432 0.040 Uiso 1 1 calc R U . . .
 H19C H 0.210197 -0.390051 -0.695338 0.040 Uiso 1 1 calc R U . . .
 C20 C -0.2834(4) -0.61808(15) -0.75752(12) 0.0292(6) Uani 1 1 d . . . . .
 H20A H -0.343386 -0.599947 -0.789758 0.044 Uiso 1 1 calc R U . . .
 H20B H -0.334063 -0.662801 -0.742535 0.044 Uiso 1 1 calc R U . . .
 H20C H -0.175749 -0.630034 -0.769191 0.044 Uiso 1 1 calc R U . . .
 C21 C -0.1430(3) -0.69604(15) -0.61314(12) 0.0243(6) Uani 1 1 d . . . . .
 C22 C 0.0352(4) -0.67907(18) -0.61452(14) 0.0333(6) Uani 1 1 d . . . . .
 H22A H 0.063391 -0.658572 -0.651125 0.050 Uiso 1 1 calc R U . . .
 H22B H 0.094444 -0.725010 -0.608025 0.050 Uiso 1 1 calc R U . . .
 H22C H 0.060735 -0.642864 -0.585295 0.050 Uiso 1 1 calc R U . . .
 C23 C -0.5982(3) -0.57675(15) -0.45527(10) 0.0197(5) Uani 1 1 d . . . . .
 C24 C -0.7697(3) -0.56789(13) -0.43891(10) 0.0171(5) Uani 1 1 d . . . . .
 C25 C -0.8144(3) -0.59041(14) -0.38427(10) 0.0203(5) Uani 1 1 d . . . . .
 H25 H -0.737993 -0.610008 -0.359315 0.024 Uiso 1 1 calc R U . . .
 C26 C -0.9732(3) -0.58350(15) -0.36721(11) 0.0245(5) Uani 1 1 d . . . . .
 H26 H -1.004164 -0.599675 -0.331077 0.029 Uiso 1 1 calc R U . . .
 C27 C -1.0855(3) -0.55259(16) -0.40388(12) 0.0271(6) Uani 1 1 d . . . . .
 H27 H -1.192328 -0.548431 -0.392558 0.033 Uiso 1 1 calc R U . . .
 C28 C -1.0389(3) -0.52768(16) -0.45773(12) 0.0265(6) Uani 1 1 d . . . . .
 H28 H -1.114153 -0.505222 -0.481753 0.032 Uiso 1 1 calc R U . . .
 C29 C -0.8822(3) -0.53603(15) -0.47575(11) 0.0215(5) Uani 1 1 d . . . . .
 H29 H -0.851905 -0.520541 -0.512128 0.026 Uiso 1 1 calc R U . . .
 C30 C -0.4722(3) -0.39616(14) -0.46508(10) 0.0216(5) Uani 1 1 d . . . . .
 C31 C -0.3722(4) -0.38524(18) -0.41268(11) 0.0315(6) Uani 1 1 d . . . . .
 H31A H -0.382114 -0.428989 -0.388525 0.047 Uiso 1 1 calc R U . . .
 H31B H -0.408670 -0.341067 -0.392496 0.047 Uiso 1 1 calc R U . . .
 H31C H -0.261699 -0.378659 -0.423396 0.047 Uiso 1 1 calc R U . . .
 C32 C -0.0406(3) -0.35103(15) -0.55198(11) 0.0204(5) Uani 1 1 d . . . . .
 C33 C 0.0272(4) -0.31145(17) -0.50097(12) 0.0292(6) Uani 1 1 d . . . . .
 H33A H -0.045482 -0.272262 -0.488933 0.044 Uiso 1 1 calc R U . . .
 H33B H 0.129077 -0.289344 -0.510646 0.044 Uiso 1 1 calc R U . . .
 H33C H 0.041452 -0.347321 -0.470558 0.044 Uiso 1 1 calc R U . . .
 C34 C -0.2727(4) -0.17668(15) -0.69059(12) 0.0291(6) Uani 1 1 d . . . . .
 C35 C -0.2888(5) -0.09900(16) -0.66592(13) 0.0374(7) Uani 1 1 d . . . . .
 H35A H -0.370922 -0.099148 -0.637151 0.056 Uiso 1 1 calc R U . . .
 H35B H -0.317369 -0.063881 -0.695545 0.056 Uiso 1 1 calc R U . . .
 H35C H -0.188329 -0.083983 -0.649193 0.056 Uiso 1 1 calc R U . . .
 H17A H -0.666(4) -0.3446(19) -0.6096(14) 0.024(8) Uiso 1 1 d . . . . .
 H17B H -0.551(4) -0.285(2) -0.6448(16) 0.036(9) 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
 O1 C2 1.475(3) . ?
 O1 C21 1.349(3) . ?
 O2 C21 1.197(4) . ?
 O3 C3 1.438(3) . ?
 O3 C23 1.353(3) . ?
 O4 C23 1.203(3) . ?
 O5 H5 0.8200 . ?
 O5 C15 1.413(3) . ?
 O6 C14 1.211(3) . ?
 O7 C5 1.461(3) . ?
 O7 C30 1.350(3) . ?
 O8 C30 1.197(4) . ?
 O9 C7 1.448(3) . ?
 O9 C32 1.355(3) . ?
 O10 C32 1.202(3) . ?
 O11 C8 1.431(3) . ?
 O11 C34 1.357(3) . ?
 O12 C34 1.196(3) . ?
 O13 C9 1.208(3) . ?
 C1 H1A 0.9700 . ?
 C1 H1B 0.9700 . ?
 C1 C2 1.534(4) . ?
 C1 C15 1.557(3) . ?
 C2 C3 1.527(4) . ?
 C2 C16 1.515(3) . ?
 C3 H3 0.9800 . ?
 C3 C4 1.534(3) . ?
 C4 H4 0.9800 . ?
 C4 C5 1.531(3) . ?
 C4 C15 1.566(3) . ?
 C5 H5A 0.9800 . ?
 C5 C6 1.515(3) . ?
 C6 C7 1.519(3) . ?
 C6 C17 1.327(4) . ?
 C7 H7 0.9800 . ?
 C7 C8 1.538(3) . ?
 C8 H8 0.9800 . ?
 C8 C9 1.543(4) . ?
 C9 C10 1.536(3) . ?
 C10 C11 1.509(3) . ?
 C10 C18 1.542(3) . ?
 C10 C19 1.534(4) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.318(4) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.508(3) . ?
 C13 H13 0.9800 . ?
 C13 C14 1.524(4) . ?
 C13 C20 1.543(3) . ?
 C14 C15 1.537(3) . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 C17 H17A 0.91(4) . ?
 C17 H17B 1.04(4) . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C19 H19A 0.9600 . ?
 C19 H19B 0.9600 . ?
 C19 H19C 0.9600 . ?
 C20 H20A 0.9600 . ?
 C20 H20B 0.9600 . ?
 C20 H20C 0.9600 . ?
 C21 C22 1.512(4) . ?
 C22 H22A 0.9600 . ?
 C22 H22B 0.9600 . ?
 C22 H22C 0.9600 . ?
 C23 C24 1.485(3) . ?
 C24 C25 1.391(3) . ?
 C24 C29 1.391(4) . ?
 C25 H25 0.9300 . ?
 C25 C26 1.386(4) . ?
 C26 H26 0.9300 . ?
 C26 C27 1.381(4) . ?
 C27 H27 0.9300 . ?
 C27 C28 1.391(4) . ?
 C28 H28 0.9300 . ?
 C28 C29 1.379(4) . ?
 C29 H29 0.9300 . ?
 C30 C31 1.496(4) . ?
 C31 H31A 0.9600 . ?
 C31 H31B 0.9600 . ?
 C31 H31C 0.9600 . ?
 C32 C33 1.494(4) . ?
 C33 H33A 0.9600 . ?
 C33 H33B 0.9600 . ?
 C33 H33C 0.9600 . ?
 C34 C35 1.492(4) . ?
 C35 H35A 0.9600 . ?
 C35 H35B 0.9600 . ?
 C35 H35C 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
 C21 O1 C2 120.9(2) . . ?
 C23 O3 C3 117.77(19) . . ?
 C15 O5 H5 109.5 . . ?
 C30 O7 C5 116.59(19) . . ?
 C32 O9 C7 116.39(19) . . ?
 C34 O11 C8 115.6(2) . . ?
 H1A C1 H1B 108.5 . . ?
 C2 C1 H1A 110.2 . . ?
 C2 C1 H1B 110.2 . . ?
 C2 C1 C15 107.8(2) . . ?
 C15 C1 H1A 110.2 . . ?
 C15 C1 H1B 110.2 . . ?
 O1 C2 C1 112.7(2) . . ?
 O1 C2 C3 99.6(2) . . ?
 O1 C2 C16 109.7(2) . . ?
 C3 C2 C1 102.8(2) . . ?
 C16 C2 C1 115.6(2) . . ?
 C16 C2 C3 115.2(2) . . ?
 O3 C3 C2 109.0(2) . . ?
 O3 C3 H3 112.1 . . ?
 O3 C3 C4 107.46(19) . . ?
 C2 C3 H3 112.1 . . ?
 C2 C3 C4 103.59(19) . . ?
 C4 C3 H3 112.1 . . ?
 C3 C4 H4 108.5 . . ?
 C3 C4 C15 103.10(19) . . ?
 C5 C4 C3 112.01(18) . . ?
 C5 C4 H4 108.5 . . ?
 C5 C4 C15 116.0(2) . . ?
 C15 C4 H4 108.5 . . ?
 O7 C5 C4 104.46(18) . . ?
 O7 C5 H5A 108.9 . . ?
 O7 C5 C6 108.64(19) . . ?
 C4 C5 H5A 108.9 . . ?
 C6 C5 C4 116.77(19) . . ?
 C6 C5 H5A 108.9 . . ?
 C5 C6 C7 116.9(2) . . ?
 C17 C6 C5 119.2(2) . . ?
 C17 C6 C7 123.9(2) . . ?
 O9 C7 C6 108.61(19) . . ?
 O9 C7 H7 107.8 . . ?
 O9 C7 C8 108.57(19) . . ?
 C6 C7 H7 107.8 . . ?
 C6 C7 C8 116.0(2) . . ?
 C8 C7 H7 107.8 . . ?
 O11 C8 C7 106.70(19) . . ?
 O11 C8 H8 109.6 . . ?
 O11 C8 C9 110.0(2) . . ?
 C7 C8 H8 109.6 . . ?
 C7 C8 C9 111.4(2) . . ?
 C9 C8 H8 109.6 . . ?
 O13 C9 C8 119.7(2) . . ?
 O13 C9 C10 122.1(2) . . ?
 C10 C9 C8 118.1(2) . . ?
 C9 C10 C18 106.1(2) . . ?
 C11 C10 C9 110.7(2) . . ?
 C11 C10 C18 112.7(2) . . ?
 C11 C10 C19 108.7(2) . . ?
 C19 C10 C9 109.2(2) . . ?
 C19 C10 C18 109.4(2) . . ?
 C10 C11 H11 117.0 . . ?
 C12 C11 C10 126.0(2) . . ?
 C12 C11 H11 117.0 . . ?
 C11 C12 H12 117.6 . . ?
 C11 C12 C13 124.8(2) . . ?
 C13 C12 H12 117.6 . . ?
 C12 C13 H13 109.8 . . ?
 C12 C13 C14 106.3(2) . . ?
 C12 C13 C20 110.8(2) . . ?
 C14 C13 H13 109.8 . . ?
 C14 C13 C20 110.2(2) . . ?
 C20 C13 H13 109.8 . . ?
 O6 C14 C13 120.4(2) . . ?
 O6 C14 C15 118.5(2) . . ?
 C13 C14 C15 121.1(2) . . ?
 O5 C15 C1 110.1(2) . . ?
 O5 C15 C4 110.13(19) . . ?
 O5 C15 C14 108.2(2) . . ?
 C1 C15 C4 103.99(19) . . ?
 C14 C15 C1 109.25(19) . . ?
 C14 C15 C4 115.1(2) . . ?
 C2 C16 H16A 109.5 . . ?
 C2 C16 H16B 109.5 . . ?
 C2 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C6 C17 H17A 122(2) . . ?
 C6 C17 H17B 124(2) . . ?
 H17A C17 H17B 114(3) . . ?
 C10 C18 H18A 109.5 . . ?
 C10 C18 H18B 109.5 . . ?
 C10 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C10 C19 H19A 109.5 . . ?
 C10 C19 H19B 109.5 . . ?
 C10 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C13 C20 H20A 109.5 . . ?
 C13 C20 H20B 109.5 . . ?
 C13 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 O1 C21 C22 110.0(2) . . ?
 O2 C21 O1 124.6(3) . . ?
 O2 C21 C22 125.3(3) . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 O3 C23 C24 111.2(2) . . ?
 O4 C23 O3 123.6(2) . . ?
 O4 C23 C24 125.2(2) . . ?
 C25 C24 C23 117.6(2) . . ?
 C29 C24 C23 121.9(2) . . ?
 C29 C24 C25 120.5(2) . . ?
 C24 C25 H25 120.2 . . ?
 C26 C25 C24 119.7(2) . . ?
 C26 C25 H25 120.2 . . ?
 C25 C26 H26 120.0 . . ?
 C27 C26 C25 120.0(2) . . ?
 C27 C26 H26 120.0 . . ?
 C26 C27 H27 120.0 . . ?
 C26 C27 C28 120.0(3) . . ?
 C28 C27 H27 120.0 . . ?
 C27 C28 H28 119.7 . . ?
 C29 C28 C27 120.5(3) . . ?
 C29 C28 H28 119.7 . . ?
 C24 C29 H29 120.4 . . ?
 C28 C29 C24 119.3(2) . . ?
 C28 C29 H29 120.4 . . ?
 O7 C30 C31 111.6(2) . . ?
 O8 C30 O7 123.6(2) . . ?
 O8 C30 C31 124.7(2) . . ?
 C30 C31 H31A 109.5 . . ?
 C30 C31 H31B 109.5 . . ?
 C30 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 O9 C32 C33 111.4(2) . . ?
 O10 C32 O9 123.3(2) . . ?
 O10 C32 C33 125.3(2) . . ?
 C32 C33 H33A 109.5 . . ?
 C32 C33 H33B 109.5 . . ?
 C32 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 O11 C34 C35 110.9(2) . . ?
 O12 C34 O11 122.9(3) . . ?
 O12 C34 C35 126.2(3) . . ?
 C34 C35 H35A 109.5 . . ?
 C34 C35 H35B 109.5 . . ?
 C34 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 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
 O1 C2 C3 O3 -170.76(18) . . . . ?
 O1 C2 C3 C4 75.1(2) . . . . ?
 O3 C3 C4 C5 52.5(3) . . . . ?
 O3 C3 C4 C15 -72.9(2) . . . . ?
 O3 C23 C24 C25 159.0(2) . . . . ?
 O3 C23 C24 C29 -23.1(3) . . . . ?
 O4 C23 C24 C25 -20.7(4) . . . . ?
 O4 C23 C24 C29 157.2(3) . . . . ?
 O6 C14 C15 O5 1.1(3) . . . . ?
 O6 C14 C15 C1 121.0(2) . . . . ?
 O6 C14 C15 C4 -122.5(2) . . . . ?
 O7 C5 C6 C7 59.4(3) . . . . ?
 O7 C5 C6 C17 -120.5(2) . . . . ?
 O9 C7 C8 O11 -47.8(3) . . . . ?
 O9 C7 C8 C9 72.3(2) . . . . ?
 O11 C8 C9 O13 21.6(3) . . . . ?
 O11 C8 C9 C10 -155.7(2) . . . . ?
 O13 C9 C10 C11 136.6(2) . . . . ?
 O13 C9 C10 C18 -100.8(3) . . . . ?
 O13 C9 C10 C19 17.0(3) . . . . ?
 C1 C2 C3 O3 73.2(2) . . . . ?
 C1 C2 C3 C4 -41.0(2) . . . . ?
 C2 O1 C21 O2 2.6(4) . . . . ?
 C2 O1 C21 C22 -178.4(2) . . . . ?
 C2 C1 C15 O5 -116.3(2) . . . . ?
 C2 C1 C15 C4 1.6(3) . . . . ?
 C2 C1 C15 C14 125.0(2) . . . . ?
 C2 C3 C4 C5 167.8(2) . . . . ?
 C2 C3 C4 C15 42.4(2) . . . . ?
 C3 O3 C23 O4 -6.4(4) . . . . ?
 C3 O3 C23 C24 173.9(2) . . . . ?
 C3 C4 C5 O7 48.6(3) . . . . ?
 C3 C4 C5 C6 168.6(2) . . . . ?
 C3 C4 C15 O5 91.3(2) . . . . ?
 C3 C4 C15 C1 -26.6(2) . . . . ?
 C3 C4 C15 C14 -146.1(2) . . . . ?
 C4 C5 C6 C7 -58.4(3) . . . . ?
 C4 C5 C6 C17 121.8(3) . . . . ?
 C5 O7 C30 O8 3.2(4) . . . . ?
 C5 O7 C30 C31 -178.6(2) . . . . ?
 C5 C4 C15 O5 -31.5(3) . . . . ?
 C5 C4 C15 C1 -149.4(2) . . . . ?
 C5 C4 C15 C14 91.2(3) . . . . ?
 C5 C6 C7 O9 -74.9(2) . . . . ?
 C5 C6 C7 C8 162.5(2) . . . . ?
 C6 C7 C8 O11 74.8(3) . . . . ?
 C6 C7 C8 C9 -165.1(2) . . . . ?
 C7 O9 C32 O10 -0.7(4) . . . . ?
 C7 O9 C32 C33 179.5(2) . . . . ?
 C7 C8 C9 O13 -96.5(3) . . . . ?
 C7 C8 C9 C10 86.2(3) . . . . ?
 C8 O11 C34 O12 8.5(4) . . . . ?
 C8 O11 C34 C35 -171.4(3) . . . . ?
 C8 C9 C10 C11 -46.1(3) . . . . ?
 C8 C9 C10 C18 76.5(3) . . . . ?
 C8 C9 C10 C19 -165.8(2) . . . . ?
 C9 C10 C11 C12 106.5(3) . . . . ?
 C10 C11 C12 C13 -174.7(2) . . . . ?
 C11 C12 C13 C14 114.4(3) . . . . ?
 C11 C12 C13 C20 -125.8(3) . . . . ?
 C12 C13 C14 O6 54.7(3) . . . . ?
 C12 C13 C14 C15 -127.6(2) . . . . ?
 C13 C14 C15 O5 -176.6(2) . . . . ?
 C13 C14 C15 C1 -56.8(3) . . . . ?
 C13 C14 C15 C4 59.7(3) . . . . ?
 C15 C1 C2 O1 -82.3(2) . . . . ?
 C15 C1 C2 C3 24.0(2) . . . . ?
 C15 C1 C2 C16 150.4(2) . . . . ?
 C15 C4 C5 O7 166.60(19) . . . . ?
 C15 C4 C5 C6 -73.4(3) . . . . ?
 C16 C2 C3 O3 -53.5(3) . . . . ?
 C16 C2 C3 C4 -167.7(2) . . . . ?
 C17 C6 C7 O9 105.0(3) . . . . ?
 C17 C6 C7 C8 -17.6(3) . . . . ?
 C18 C10 C11 C12 -12.1(4) . . . . ?
 C19 C10 C11 C12 -133.6(3) . . . . ?
 C20 C13 C14 O6 -65.4(3) . . . . ?
 C20 C13 C14 C15 112.3(2) . . . . ?
 C21 O1 C2 C1 -61.2(3) . . . . ?
 C21 O1 C2 C3 -169.5(2) . . . . ?
 C21 O1 C2 C16 69.2(3) . . . . ?
 C23 O3 C3 C2 116.2(2) . . . . ?
 C23 O3 C3 C4 -132.2(2) . . . . ?
 C23 C24 C25 C26 -179.7(2) . . . . ?
 C23 C24 C29 C28 -178.5(2) . . . . ?
 C24 C25 C26 C27 -1.6(4) . . . . ?
 C25 C24 C29 C28 -0.6(4) . . . . ?
 C25 C26 C27 C28 -0.6(4) . . . . ?
 C26 C27 C28 C29 2.3(4) . . . . ?
 C27 C28 C29 C24 -1.7(4) . . . . ?
 C29 C24 C25 C26 2.3(4) . . . . ?
 C30 O7 C5 C4 -141.2(2) . . . . ?
 C30 O7 C5 C6 93.5(2) . . . . ?
 C32 O9 C7 C6 134.9(2) . . . . ?
 C32 O9 C7 C8 -98.1(2) . . . . ?
 C34 O11 C8 C7 -173.6(2) . . . . ?
 C34 O11 C8 C9 65.4(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.805
_oxdiff_exptl_absorpt_empirical_full_min  0.452
