data_exp_945
_audit_creation_date               2019-07-10
_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           '2(C17 H15 Cl O3)'
_chemical_formula_sum              'C34 H30 Cl2 O6'
_chemical_formula_weight           605.48
_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'
 'Cl' 'Cl' 0.3639 0.7018 '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                     11.0617(2)
_cell_length_b                     8.39460(10)
_cell_length_c                     32.7088(5)
_cell_angle_alpha                  90
_cell_angle_beta                   95.1310(10)
_cell_angle_gamma                  90
_cell_volume                       3025.12(8)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      11413
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        74.1840
_cell_measurement_theta_min        4.3560
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      2.298
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.46335
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.329
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1264
_exptl_crystal_size_max            0.32
_exptl_crystal_size_mid            0.22
_exptl_crystal_size_min            0.16
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0622
_diffrn_reflns_av_unetI/netI       0.0460
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.982
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         7
_diffrn_reflns_limit_k_min         -10
_diffrn_reflns_limit_l_max         40
_diffrn_reflns_limit_l_min         -40
_diffrn_reflns_number              33273
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.982
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           74.763
_diffrn_reflns_theta_min           4.119
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -5.00  31.00   1.00    1.00    --    0.00  38.00 -30.00   36
  2  ω     -3.00  23.00   1.00    1.00    --    0.00  38.00  60.00   26
  3  ω    -30.00  19.00   1.00    1.00    --    0.00 -38.00   0.00   49
  4  ω     33.00  87.00   1.00    1.00    --    0.00  38.00 -30.00   54
  5  ω    -17.00  54.00   1.00    1.00    --    0.00  38.00-120.00   71
  6  ω    -63.00 -36.00   1.00    1.00    --    0.00 -38.00   0.00   27
  7  ω    -30.00  46.00   1.00    1.00    --    0.00  82.00 -30.00   76
  8  ω     89.00 127.00   1.00    3.00    --   95.80 -82.00 150.00   38
  9  ω      9.00 120.00   1.00    3.00    --   95.80 -61.00 -60.00  111
 10  ω     11.00 128.00   1.00    3.00    --   95.80 -82.00 -60.00  117
 11  ω    116.00 160.00   1.00    3.00    --   95.80  30.00 -60.00   44
 12  ω     77.00 103.00   1.00    3.00    --   95.80  30.00 -60.00   26
 13  ω      6.00 119.00   1.00    3.00    --   95.80 -61.00 150.00  113
 14  ω     60.00 103.00   1.00    3.00    --   95.80 -82.00  30.00   43
 15  ω     77.00 185.00   1.00    3.00    --   95.80  30.00 -90.00  108
 16  ω      8.00 123.00   1.00    3.00    --   95.80 -15.00 -60.00  115
 17  ω     30.00 126.00   1.00    3.00    --   95.80 -82.00  90.00   96
 18  ω     67.00  92.00   1.00    3.00    --   95.80 -82.00-120.00   25
 19  ω     76.00 101.00   1.00    3.00    --   95.80 -82.00 120.00   25
 20  ω      6.00 110.00   1.00    3.00    --   95.80 -61.00  90.00  104
 21  ω    100.00 125.00   1.00    3.00    --   95.80  30.00   0.00   25
 22  ω    160.00 185.00   1.00    3.00    --   95.80  30.00   0.00   25
 23  ω     92.00 118.00   1.00    3.00    --   95.80 -82.00 -90.00   26
 24  ω     76.00 101.00   1.00    3.00    --   95.80 -82.00 -30.00   25
 25  ω     77.00 177.00   1.00    3.00    --   95.80  15.00-150.00  100
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0120533000
_diffrn_orient_matrix_UB_12        -0.0353810000
_diffrn_orient_matrix_UB_13        -0.0464013000
_diffrn_orient_matrix_UB_21        0.1386998000
_diffrn_orient_matrix_UB_22        0.0140907000
_diffrn_orient_matrix_UB_23        -0.0006311000
_diffrn_orient_matrix_UB_31        0.0132308000
_diffrn_orient_matrix_UB_32        -0.1794846000
_diffrn_orient_matrix_UB_33        0.0091162000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5345
_reflns_number_total               6116
_reflns_odcompleteness_completeness  99.97
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.32a (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           0.196
_refine_diff_density_min           -0.359
_refine_diff_density_rms           0.052
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.033
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       389
_refine_ls_number_reflns           6116
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0479
_refine_ls_R_factor_gt             0.0406
_refine_ls_restrained_S_all        1.033
_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)+(0.0415P)²+1.4465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0990
_refine_ls_wR_factor_ref           0.1028
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C1(H1), C11(H11), C15(H15), C21(H21), C2(H2), C29(H29),
 C28(H28), C7(H7), C8(H8), C32(H32), C31(H31), C22(H22), C12(H12), C18(H18),
 C5(H5), C14(H14), C4(H4), C19(H19)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C)
;
_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
 Cl1 Cl -0.07173(4) 0.74226(5) 0.16939(2) 0.02956(12) Uani 1 1 d . . . . .
 Cl2 Cl 0.41153(4) 0.68702(7) 0.15685(2) 0.03874(14) Uani 1 1 d . . . . .
 O4 O 0.84831(10) 0.87289(14) 0.39405(4) 0.0256(3) Uani 1 1 d . . . . .
 O6 O 0.66770(11) 0.16880(14) 0.48655(4) 0.0253(3) Uani 1 1 d . . . . .
 O3 O 0.19253(11) 0.10479(15) 0.50136(4) 0.0271(3) Uani 1 1 d . . . . .
 O2 O 0.49771(11) 0.75595(14) 0.38543(4) 0.0284(3) Uani 1 1 d . . . . .
 O5 O 1.01796(11) 0.73758(15) 0.41327(4) 0.0347(3) Uani 1 1 d . . . . .
 O1 O 0.39529(15) 0.72725(17) 0.44033(4) 0.0448(4) Uani 1 1 d . . . . .
 C23 C 0.68417(14) 0.60741(19) 0.26681(5) 0.0211(3) Uani 1 1 d . . . . .
 C30 C 0.71609(14) 0.27852(19) 0.46106(5) 0.0209(3) Uani 1 1 d . . . . .
 C33 C 0.90648(14) 0.7522(2) 0.39452(5) 0.0213(3) Uani 1 1 d . . . . .
 C26 C 0.86328(14) 0.59638(19) 0.37466(5) 0.0203(3) Uani 1 1 d . . . . .
 H26 H 0.932487 0.543764 0.363645 0.024 Uiso 1 1 calc R . . . .
 C27 C 0.81391(14) 0.48701(19) 0.40657(5) 0.0198(3) Uani 1 1 d . . . . .
 C13 C 0.23656(14) 0.20359(19) 0.47279(5) 0.0212(3) Uani 1 1 d . . . . .
 C10 C 0.31854(14) 0.41620(19) 0.41538(5) 0.0210(3) Uani 1 1 d . . . . .
 C6 C 0.19017(14) 0.6034(2) 0.27811(5) 0.0215(3) Uani 1 1 d . . . . .
 C24 C 0.77525(14) 0.57864(19) 0.30174(5) 0.0215(3) Uani 1 1 d . . . . .
 H24 H 0.843701 0.520306 0.296550 0.026 Uiso 1 1 calc R . . . .
 C25 C 0.76818(14) 0.62855(19) 0.33986(5) 0.0211(3) Uani 1 1 d . . . . .
 H25 H 0.700215 0.687103 0.345444 0.025 Uiso 1 1 calc R . . . .
 C1 C 0.09008(15) 0.7006(2) 0.28289(5) 0.0235(3) Uani 1 1 d . . . . .
 H1 H 0.077139 0.737998 0.308901 0.028 Uiso 1 1 calc R . . . .
 C9 C 0.36719(14) 0.5333(2) 0.38537(5) 0.0217(3) Uani 1 1 d . . . . .
 H9 H 0.432430 0.480188 0.372202 0.026 Uiso 1 1 calc R . . . .
 C11 C 0.39330(15) 0.2962(2) 0.43236(5) 0.0243(3) Uani 1 1 d . . . . .
 H11 H 0.471617 0.286350 0.424421 0.029 Uiso 1 1 calc R . . . .
 C15 C 0.20105(15) 0.4273(2) 0.42762(5) 0.0248(3) Uani 1 1 d . . . . .
 H15 H 0.149533 0.506933 0.416611 0.030 Uiso 1 1 calc R . . . .
 C21 C 0.62388(15) 0.5748(2) 0.19382(5) 0.0240(3) Uani 1 1 d . . . . .
 H21 H 0.639752 0.536550 0.168150 0.029 Uiso 1 1 calc R . . . .
 C2 C 0.00965(15) 0.7426(2) 0.24984(5) 0.0248(3) Uani 1 1 d . . . . .
 H2 H -0.056614 0.807496 0.253548 0.030 Uiso 1 1 calc R . . . .
 C29 C 0.77918(15) 0.2189(2) 0.42962(5) 0.0244(3) Uani 1 1 d . . . . .
 H29 H 0.789025 0.109565 0.426651 0.029 Uiso 1 1 calc R . . . .
 C28 C 0.82722(15) 0.3234(2) 0.40278(5) 0.0240(3) Uani 1 1 d . . . . .
 H28 H 0.869428 0.283248 0.381687 0.029 Uiso 1 1 calc R . . . .
 C16 C 0.42063(15) 0.6798(2) 0.40748(5) 0.0230(3) Uani 1 1 d . . . . .
 C7 C 0.27864(14) 0.5568(2) 0.31245(5) 0.0232(3) Uani 1 1 d . . . . .
 H7 H 0.345655 0.498796 0.305670 0.028 Uiso 1 1 calc R . . . .
 C8 C 0.27295(14) 0.5885(2) 0.35184(5) 0.0228(3) Uani 1 1 d . . . . .
 H8 H 0.207559 0.647904 0.359391 0.027 Uiso 1 1 calc R . . . .
 C32 C 0.75084(15) 0.5441(2) 0.43849(5) 0.0250(3) Uani 1 1 d . . . . .
 H32 H 0.741616 0.653404 0.441685 0.030 Uiso 1 1 calc R . . . .
 C31 C 0.70144(16) 0.4407(2) 0.46567(5) 0.0252(3) Uani 1 1 d . . . . .
 H31 H 0.658935 0.480247 0.486758 0.030 Uiso 1 1 calc R . . . .
 C22 C 0.70676(14) 0.5518(2) 0.22781(5) 0.0221(3) Uani 1 1 d . . . . .
 H22 H 0.778902 0.498190 0.224613 0.027 Uiso 1 1 calc R . . . .
 C12 C 0.35373(15) 0.1906(2) 0.46091(5) 0.0253(4) Uani 1 1 d . . . . .
 H12 H 0.405388 0.111393 0.472069 0.030 Uiso 1 1 calc R . . . .
 C18 C 0.57558(15) 0.6885(2) 0.27057(5) 0.0246(3) Uani 1 1 d . . . . .
 H18 H 0.558778 0.726435 0.296165 0.030 Uiso 1 1 calc R . . . .
 C3 C 0.02921(14) 0.6864(2) 0.21098(5) 0.0237(3) Uani 1 1 d . . . . .
 C5 C 0.20661(15) 0.5492(2) 0.23853(5) 0.0269(4) Uani 1 1 d . . . . .
 H5 H 0.272675 0.484229 0.234594 0.032 Uiso 1 1 calc R . . . .
 C20 C 0.51729(15) 0.6557(2) 0.19892(5) 0.0258(4) Uani 1 1 d . . . . .
 C14 C 0.15985(15) 0.3218(2) 0.45583(5) 0.0257(4) Uani 1 1 d . . . . .
 H14 H 0.081032 0.330197 0.463400 0.031 Uiso 1 1 calc R . . . .
 C4 C 0.12677(15) 0.5900(2) 0.20501(5) 0.0278(4) Uani 1 1 d . . . . .
 H4 H 0.138971 0.552740 0.178920 0.033 Uiso 1 1 calc R . . . .
 C19 C 0.49233(15) 0.7136(2) 0.23700(5) 0.0280(4) Uani 1 1 d . . . . .
 H19 H 0.420616 0.768530 0.239943 0.034 Uiso 1 1 calc R . . . .
 C17 C 0.54860(17) 0.9024(2) 0.40298(6) 0.0345(4) Uani 1 1 d . . . . .
 H17A H 0.609115 0.941913 0.386283 0.052 Uiso 1 1 calc GR . . . .
 H17B H 0.585026 0.882175 0.430233 0.052 Uiso 1 1 calc GR . . . .
 H17C H 0.485366 0.980255 0.404054 0.052 Uiso 1 1 calc GR . . . .
 C34 C 1.06304(17) 0.8745(2) 0.43729(7) 0.0395(5) Uani 1 1 d . . . . .
 H34A H 1.064399 0.966058 0.419765 0.059 Uiso 1 1 calc GR . . . .
 H34B H 1.143689 0.852793 0.449344 0.059 Uiso 1 1 calc GR . . . .
 H34C H 1.010771 0.894837 0.458599 0.059 Uiso 1 1 calc GR . . . .
 H3 H 0.244(2) 0.019(3) 0.5050(7) 0.053(7) Uiso 1 1 d . . . . .
 H6 H 0.643(2) 0.217(3) 0.5063(8) 0.046(7) 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
 Cl1 C3 1.7450(17) . ?
 Cl2 C20 1.7443(17) . ?
 O4 C33 1.200(2) . ?
 O6 C30 1.3819(19) . ?
 O6 H6 0.83(2) . ?
 O3 C13 1.371(2) . ?
 O3 H3 0.92(3) . ?
 O2 C16 1.329(2) . ?
 O2 C17 1.449(2) . ?
 O5 C33 1.3330(19) . ?
 O5 C34 1.455(2) . ?
 O1 C16 1.202(2) . ?
 C23 C24 1.474(2) . ?
 C23 C22 1.402(2) . ?
 C23 C18 1.395(2) . ?
 C30 C29 1.387(2) . ?
 C30 C31 1.381(2) . ?
 C33 C26 1.518(2) . ?
 C26 H26 0.9800 . ?
 C26 C27 1.527(2) . ?
 C26 C25 1.504(2) . ?
 C27 C28 1.388(2) . ?
 C27 C32 1.392(2) . ?
 C13 C12 1.390(2) . ?
 C13 C14 1.389(2) . ?
 C10 C9 1.521(2) . ?
 C10 C11 1.387(2) . ?
 C10 C15 1.397(2) . ?
 C6 C1 1.395(2) . ?
 C6 C7 1.475(2) . ?
 C6 C5 1.400(2) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.324(2) . ?
 C25 H25 0.9300 . ?
 C1 H1 0.9300 . ?
 C1 C2 1.383(2) . ?
 C9 H9 0.9800 . ?
 C9 C16 1.520(2) . ?
 C9 C8 1.517(2) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.386(2) . ?
 C15 H15 0.9300 . ?
 C15 C14 1.385(2) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.390(2) . ?
 C21 C20 1.384(2) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.390(2) . ?
 C29 H29 0.9300 . ?
 C29 C28 1.381(2) . ?
 C28 H28 0.9300 . ?
 C7 H7 0.9300 . ?
 C7 C8 1.323(2) . ?
 C8 H8 0.9300 . ?
 C32 H32 0.9300 . ?
 C32 C31 1.389(2) . ?
 C31 H31 0.9300 . ?
 C22 H22 0.9300 . ?
 C12 H12 0.9300 . ?
 C18 H18 0.9300 . ?
 C18 C19 1.385(2) . ?
 C3 C4 1.377(2) . ?
 C5 H5 0.9300 . ?
 C5 C4 1.388(2) . ?
 C20 C19 1.388(2) . ?
 C14 H14 0.9300 . ?
 C4 H4 0.9300 . ?
 C19 H19 0.9300 . ?
 C17 H17A 0.9600 . ?
 C17 H17B 0.9600 . ?
 C17 H17C 0.9600 . ?
 C34 H34A 0.9600 . ?
 C34 H34B 0.9600 . ?
 C34 H34C 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
 C30 O6 H6 108.7(17) . . ?
 C13 O3 H3 107.9(15) . . ?
 C16 O2 C17 116.00(14) . . ?
 C33 O5 C34 115.74(14) . . ?
 C22 C23 C24 119.05(14) . . ?
 C18 C23 C24 123.07(14) . . ?
 C18 C23 C22 117.88(15) . . ?
 O6 C30 C29 117.02(15) . . ?
 C31 C30 O6 122.38(15) . . ?
 C31 C30 C29 120.58(15) . . ?
 O4 C33 O5 123.81(15) . . ?
 O4 C33 C26 125.04(14) . . ?
 O5 C33 C26 111.14(13) . . ?
 C33 C26 H26 108.6 . . ?
 C33 C26 C27 110.10(13) . . ?
 C27 C26 H26 108.6 . . ?
 C25 C26 C33 109.96(13) . . ?
 C25 C26 H26 108.6 . . ?
 C25 C26 C27 110.90(13) . . ?
 C28 C27 C26 119.12(14) . . ?
 C28 C27 C32 118.17(15) . . ?
 C32 C27 C26 122.65(14) . . ?
 O3 C13 C12 122.69(15) . . ?
 O3 C13 C14 117.58(15) . . ?
 C14 C13 C12 119.72(15) . . ?
 C11 C10 C9 119.66(14) . . ?
 C11 C10 C15 118.05(15) . . ?
 C15 C10 C9 122.27(14) . . ?
 C1 C6 C7 123.31(15) . . ?
 C1 C6 C5 117.64(15) . . ?
 C5 C6 C7 119.05(15) . . ?
 C23 C24 H24 117.1 . . ?
 C25 C24 C23 125.74(15) . . ?
 C25 C24 H24 117.1 . . ?
 C26 C25 H25 118.0 . . ?
 C24 C25 C26 124.04(15) . . ?
 C24 C25 H25 118.0 . . ?
 C6 C1 H1 119.2 . . ?
 C2 C1 C6 121.54(15) . . ?
 C2 C1 H1 119.2 . . ?
 C10 C9 H9 107.9 . . ?
 C16 C9 C10 111.15(13) . . ?
 C16 C9 H9 107.9 . . ?
 C8 C9 C10 113.84(13) . . ?
 C8 C9 H9 107.9 . . ?
 C8 C9 C16 108.05(13) . . ?
 C10 C11 H11 119.3 . . ?
 C12 C11 C10 121.39(15) . . ?
 C12 C11 H11 119.3 . . ?
 C10 C15 H15 119.4 . . ?
 C14 C15 C10 121.23(15) . . ?
 C14 C15 H15 119.4 . . ?
 C22 C21 H21 120.7 . . ?
 C20 C21 H21 120.7 . . ?
 C20 C21 C22 118.68(15) . . ?
 C1 C2 H2 120.5 . . ?
 C1 C2 C3 119.10(16) . . ?
 C3 C2 H2 120.5 . . ?
 C30 C29 H29 120.3 . . ?
 C28 C29 C30 119.33(15) . . ?
 C28 C29 H29 120.3 . . ?
 C27 C28 H28 119.3 . . ?
 C29 C28 C27 121.47(15) . . ?
 C29 C28 H28 119.3 . . ?
 O2 C16 C9 111.85(13) . . ?
 O1 C16 O2 122.54(16) . . ?
 O1 C16 C9 125.57(15) . . ?
 C6 C7 H7 116.5 . . ?
 C8 C7 C6 127.02(15) . . ?
 C8 C7 H7 116.5 . . ?
 C9 C8 H8 118.2 . . ?
 C7 C8 C9 123.60(15) . . ?
 C7 C8 H8 118.2 . . ?
 C27 C32 H32 119.4 . . ?
 C31 C32 C27 121.14(16) . . ?
 C31 C32 H32 119.4 . . ?
 C30 C31 C32 119.31(15) . . ?
 C30 C31 H31 120.3 . . ?
 C32 C31 H31 120.3 . . ?
 C23 C22 H22 119.2 . . ?
 C21 C22 C23 121.54(15) . . ?
 C21 C22 H22 119.2 . . ?
 C13 C12 H12 120.1 . . ?
 C11 C12 C13 119.79(15) . . ?
 C11 C12 H12 120.1 . . ?
 C23 C18 H18 119.3 . . ?
 C19 C18 C23 121.41(15) . . ?
 C19 C18 H18 119.3 . . ?
 C2 C3 Cl1 118.72(13) . . ?
 C4 C3 Cl1 120.15(13) . . ?
 C4 C3 C2 121.13(15) . . ?
 C6 C5 H5 119.2 . . ?
 C4 C5 C6 121.62(15) . . ?
 C4 C5 H5 119.2 . . ?
 C21 C20 Cl2 119.84(13) . . ?
 C21 C20 C19 121.35(15) . . ?
 C19 C20 Cl2 118.81(13) . . ?
 C13 C14 H14 120.1 . . ?
 C15 C14 C13 119.82(15) . . ?
 C15 C14 H14 120.1 . . ?
 C3 C4 C5 118.98(16) . . ?
 C3 C4 H4 120.5 . . ?
 C5 C4 H4 120.5 . . ?
 C18 C19 C20 119.13(16) . . ?
 C18 C19 H19 120.4 . . ?
 C20 C19 H19 120.4 . . ?
 O2 C17 H17A 109.5 . . ?
 O2 C17 H17B 109.5 . . ?
 O2 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 O5 C34 H34A 109.5 . . ?
 O5 C34 H34B 109.5 . . ?
 O5 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?

_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  3.462
_oxdiff_exptl_absorpt_empirical_full_min  0.439
