data_xieyuhui_wc-161_collect
_audit_creation_date               2019-06-12
_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           'C28 H38 N2 O9'
_chemical_formula_sum              'C28 H38 N2 O9'
_chemical_formula_weight           546.60
_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        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     13.9190(2)
_cell_length_b                     7.75040(10)
_cell_length_c                     18.6290(2)
_cell_angle_alpha                  90
_cell_angle_beta                   92.9810(10)
_cell_angle_gamma                  90
_cell_volume                       2006.94(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      13285
_cell_measurement_temperature      99.9(10)
_cell_measurement_theta_max        73.3110
_cell_measurement_theta_min        5.5730
_shelx_estimated_absorpt_T_max     0.962
_shelx_estimated_absorpt_T_min     0.850
_exptl_absorpt_coefficient_mu      0.560
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.64573
_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 reddish red'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     reddish
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      0.905
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               584
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.07
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0494
_diffrn_reflns_av_unetI/netI       0.0366
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.985
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              27372
_diffrn_reflns_point_group_measured_fraction_full  0.974
_diffrn_reflns_point_group_measured_fraction_max  0.951
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           74.041
_diffrn_reflns_theta_min           3.869
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.9(10)
_diffrn_detector                   'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -14.00  36.70   0.30    1.00    --    0.00  57.00 -30.00  169
  2  ω    -32.00  18.70   0.30    1.00    --    0.00 -82.00  90.00  169
  3  ω    -14.00  30.70   0.30    1.00    --    0.00 -82.00 -60.00  149
  4  ω    -25.00  27.50   0.30    1.00    --    0.00 -82.00   0.00  175
  5  ω    -15.00  21.00   0.30    1.00    --    0.00 -82.00 120.00  120
  6  ω     57.00  88.80   0.30    1.00    --    0.00  57.00  30.00  106
  7  ω    -10.00  30.50   0.30    1.00    --    0.00 -82.00 150.00  135
  8  ω    -13.00  17.00   0.30    1.00    --    0.00  57.00  30.00  100
  9  ω     69.00  97.20   0.30    5.95    --   95.20  69.00 -82.10   94
 10  ω    152.00 180.20   0.30    5.95    --   95.20  70.00 -27.54   94
 11  ω     73.00 101.20   0.30    5.95    --   95.20  58.00 -73.14   94
 12  ω     68.00  96.20   0.30    5.95    --   95.20  71.00 -47.69   94
 13  ω    152.00 180.50   0.30    5.95    --   95.20  71.00 -47.69   95
 14  ω     67.00  95.20   0.30    5.95    --   95.20  74.00-117.63   94
 15  ω    150.00 178.20   0.30    5.95    --   95.20  52.00 -80.11   94
 16  ω     69.00  99.00   0.30    5.95    --   95.20  70.00 -27.54  100
 17  ω    113.00 184.40   0.30    5.95    --   95.20  72.00 -56.60  238
 18  ω    159.00 185.10   0.30    5.95    --   95.20  45.00 -15.95   87
 19  ω    118.00 184.00   0.30    5.95    --   95.20  77.00-150.00  220
 20  ω      7.00 117.10   0.30    5.95    --   95.20 -61.00 -60.00  367
 21  ω     81.00 111.00   0.30    5.95    --   95.20  30.00 -30.00  100
 22  ω     77.00 103.70   0.30    5.95    --   95.20  45.00-120.00   89
 23  ω      6.00 120.00   0.30    5.95    --   95.20 -82.00 -60.00  380
 24  ω    104.00 178.40   0.30    5.95    --   95.20  15.00  60.00  248
 25  ω     72.00  98.70   0.30    5.95    --   95.20  61.00 -60.00   89
 26  ω     68.00  94.70   0.30    5.95    --   95.20  72.00 -56.60   89
 27  ω     78.00 106.20   0.30    5.95    --   95.20  45.00 -30.00   94
 28  ω     73.00  98.80   0.30    5.95    --   95.20  61.00-150.00   86
 29  ω     15.00  45.00   0.30    5.95    --   95.20 -77.00 -90.00  100
 30  ω     68.00  96.20   0.30    5.95    --   95.20 -77.00 -90.00   94
 31  ω     75.00 111.00   0.30    5.95    --   95.20  58.00 -16.02  120
 32  ω     73.00  99.70   0.30    5.95    --   95.20  61.00 -90.00   89
 33  ω     71.00  99.20   0.30    5.95    --   95.20  65.00-111.13   94
 34  ω     73.00  98.80   0.30    5.95    --   95.20  61.00 -30.00   86
 35  ω     74.00 102.20   0.30    5.95    --   95.20  56.00-102.67   94
 36  ω    123.00 183.00   0.30    5.95    --   95.20  56.00-102.67  200
 37  ω     79.00 107.20   0.30    5.95    --   95.20  30.00 -90.00   94
 38  ω     76.00 104.20   0.30    5.95    --   95.20  45.00 -60.00   94
 39  ω    148.00 174.10   0.30    5.95    --   95.20  74.00-117.63   87
 40  ω    117.00 184.50   0.30    5.95    --   95.20  69.00 -82.10  225
 41  ω     77.00 143.00   0.30    5.95    --   95.20  45.00 -15.95  220
 42  ω     81.00 127.50   0.30    5.95    --   95.20  30.00-120.00  155
 43  ω    109.00 137.20   0.30    5.95    --   95.20  52.00 -80.11   94
 44  ω     90.00 115.80   0.30    5.95    --   95.20  45.00   0.00   86
 45  ω     72.00 100.20   0.30    5.95    --   95.20  61.00-120.00   94
 46  ω     74.00 106.70   0.30    5.95    --   95.20  52.00 -80.11  109
;
_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        0.0638588000
_diffrn_orient_matrix_UB_12        0.0268974000
_diffrn_orient_matrix_UB_13        -0.0642407000
_diffrn_orient_matrix_UB_21        -0.0822839000
_diffrn_orient_matrix_UB_22        -0.0649511000
_diffrn_orient_matrix_UB_23        -0.0515485000
_diffrn_orient_matrix_UB_31        -0.0378668000
_diffrn_orient_matrix_UB_32        0.1858977000
_diffrn_orient_matrix_UB_33        -0.0086417000
_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           0.792
_reflns_Friedel_fraction_full      0.951
_reflns_Friedel_fraction_max       0.911
_reflns_number_gt                  6694
_reflns_number_total               7754
_reflns_odcompleteness_completeness  99.92
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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           0.205
_refine_diff_density_min           -0.249
_refine_diff_density_rms           0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 2606 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.03(14)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.038
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       368
_refine_ls_number_reflns           7754
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0547
_refine_ls_R_factor_gt             0.0477
_refine_ls_restrained_S_all        1.038
_refine_ls_shift/su_max            0.006
_refine_ls_shift/su_mean           0.001
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0952P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1310
_refine_ls_wR_factor_ref           0.1361
_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), C10(H10), C12(H12), C14(H14), C6(H6A)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 N22(H22), C9(H9), C3(H3), C19(H19), C5(H5), C4(H4A)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
2.e Idealised tetrahedral OH refined as rotating group:
 O6(H6), O4(H4)
;
_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
 O8 O -0.51602(16) -0.5567(2) -0.91258(10) 0.0391(4) Uani 1 1 d . . . . .
 O2 O -0.63564(15) -0.1358(3) -0.59287(11) 0.0427(5) Uani 1 1 d . . . . .
 O6 O -0.67810(15) -0.5468(3) -0.62972(11) 0.0431(5) Uani 1 1 d . . . . .
 H6 H -0.6801 -0.6210 -0.5985 0.065 Uiso 1 1 calc GR . . . .
 O1 O -0.32424(15) -0.2755(3) -0.48511(11) 0.0430(5) Uani 1 1 d . . . . .
 O7 O -0.54469(18) -0.2658(3) -0.83259(11) 0.0469(5) Uani 1 1 d . . . . .
 O4 O -0.77185(17) -0.2441(3) -0.37275(12) 0.0528(6) Uani 1 1 d . . . . .
 H4 H -0.7530 -0.2812 -0.3333 0.079 Uiso 1 1 calc GR . . . .
 O5 O -0.93469(15) -0.5504(3) -0.67727(11) 0.0460(5) Uani 1 1 d . . . . .
 N22 N -0.46421(17) -0.2291(3) -0.55005(12) 0.0370(5) Uani 1 1 d . . . . .
 H22 H -0.4862 -0.2017 -0.5925 0.044 Uiso 1 1 calc R . . . .
 O3 O -0.59306(18) -0.3249(4) -0.31937(12) 0.0573(6) Uani 1 1 d . . . . .
 O9 O -0.5267(2) -0.8443(3) -0.92289(11) 0.0565(6) Uani 1 1 d . . . . .
 N26 N -0.4919(2) -0.6802(4) -1.01777(14) 0.0501(7) Uani 1 1 d . . . . .
 C21 C -0.63066(19) -0.1837(4) -0.53079(14) 0.0344(5) Uani 1 1 d . . . . .
 C1 C -0.3685(2) -0.2603(4) -0.54347(14) 0.0365(6) Uani 1 1 d . . . . .
 C25 C -0.5124(2) -0.7066(4) -0.95039(15) 0.0389(6) Uani 1 1 d . . . . .
 C7 C -0.5384(2) -0.5740(4) -0.83736(14) 0.0366(6) Uani 1 1 d . . . . .
 H7 H -0.5039 -0.6740 -0.8168 0.044 Uiso 1 1 calc R . . . .
 C8 C -0.6436(2) -0.5961(3) -0.82708(15) 0.0366(6) Uani 1 1 d . . . . .
 C11 C -0.7651(2) -0.5504(4) -0.67345(16) 0.0378(6) Uani 1 1 d . . . . .
 H11 H -0.7705 -0.4383 -0.6977 0.045 Uiso 1 1 calc R . . . .
 C16 C -0.71329(19) -0.1924(4) -0.48599(16) 0.0365(6) Uani 1 1 d . . . . .
 C15 C -0.8105(2) -0.1379(4) -0.51820(17) 0.0424(6) Uani 1 1 d . . . . .
 H15A H -0.8060 -0.0189 -0.5337 0.051 Uiso 1 1 calc R . . . .
 H15B H -0.8563 -0.1418 -0.4807 0.051 Uiso 1 1 calc R . . . .
 C10 C -0.7622(2) -0.6886(4) -0.73299(16) 0.0391(6) Uani 1 1 d . . . . .
 H10 H -0.8132 -0.6631 -0.7697 0.047 Uiso 1 1 calc R . . . .
 C12 C -0.8525(2) -0.5672(4) -0.62766(16) 0.0395(6) Uani 1 1 d . . . . .
 H12 H -0.8528 -0.6843 -0.6078 0.047 Uiso 1 1 calc R . . . .
 C20 C -0.53244(19) -0.2348(3) -0.49773(15) 0.0338(6) Uani 1 1 d . . . . .
 C14 C -0.8505(2) -0.2457(4) -0.58186(16) 0.0404(6) Uani 1 1 d . . . . .
 H14 H -0.8093 -0.2279 -0.6223 0.048 Uiso 1 1 calc R . . . .
 C2 C -0.3188(2) -0.2773(4) -0.61271(16) 0.0386(6) Uani 1 1 d . . . . .
 C17 C -0.6985(2) -0.2390(4) -0.41609(17) 0.0445(7) Uani 1 1 d . . . . .
 C9 C -0.6666(2) -0.6740(4) -0.76694(16) 0.0395(6) Uani 1 1 d . . . . .
 H9 H -0.6157 -0.7283 -0.7417 0.047 Uiso 1 1 calc R . . . .
 C18 C -0.6014(2) -0.2815(4) -0.38452(16) 0.0439(7) Uani 1 1 d . . . . .
 C3 C -0.3690(2) -0.3357(4) -0.66972(16) 0.0434(7) Uani 1 1 d . . . . .
 H3 H -0.4329 -0.3632 -0.6631 0.052 Uiso 1 1 calc R . . . .
 C6 C -0.5007(2) -0.4119(4) -0.79969(15) 0.0406(6) Uani 1 1 d . . . . .
 H6A H -0.5198 -0.4162 -0.7498 0.049 Uiso 1 1 calc R . . . .
 C19 C -0.5188(2) -0.2805(4) -0.42859(15) 0.0377(6) Uani 1 1 d . . . . .
 H19 H -0.4580 -0.3107 -0.4095 0.045 Uiso 1 1 calc R . . . .
 C24 C -0.5532(4) -0.1258(5) -0.78456(19) 0.0645(11) Uani 1 1 d . . . . .
 H24A H -0.5953 -0.1574 -0.7475 0.097 Uiso 1 1 calc GR . . . .
 H24B H -0.5792 -0.0276 -0.8103 0.097 Uiso 1 1 calc GR . . . .
 H24C H -0.4910 -0.0973 -0.7633 0.097 Uiso 1 1 calc GR . . . .
 C23 C -0.2123(2) -0.2335(4) -0.60928(18) 0.0463(7) Uani 1 1 d . . . . .
 H23A H -0.1784 -0.3110 -0.5767 0.069 Uiso 1 1 calc GR . . . .
 H23B H -0.2034 -0.1171 -0.5927 0.069 Uiso 1 1 calc GR . . . .
 H23C H -0.1878 -0.2448 -0.6563 0.069 Uiso 1 1 calc GR . . . .
 C13 C -0.8527(2) -0.4400(4) -0.56487(16) 0.0387(6) Uani 1 1 d . . . . .
 H13A H -0.7974 -0.4658 -0.5328 0.046 Uiso 1 1 calc R . . . .
 H13B H -0.9097 -0.4625 -0.5385 0.046 Uiso 1 1 calc R . . . .
 C30 C -0.9518(2) -0.1800(5) -0.6040(2) 0.0517(8) Uani 1 1 d . . . . .
 H30A H -0.9485 -0.0605 -0.6172 0.078 Uiso 1 1 calc GR . . . .
 H30B H -0.9928 -0.1928 -0.5645 0.078 Uiso 1 1 calc GR . . . .
 H30C H -0.9775 -0.2458 -0.6443 0.078 Uiso 1 1 calc GR . . . .
 C5 C -0.3942(3) -0.3976(5) -0.79848(19) 0.0558(9) Uani 1 1 d . . . . .
 H5 H -0.3654 -0.4153 -0.8418 0.067 Uiso 1 1 calc R . . . .
 C27 C -0.7155(3) -0.5140(6) -0.8791(2) 0.0597(10) Uani 1 1 d . . . . .
 H27A H -0.6951 -0.5286 -0.9272 0.090 Uiso 1 1 calc GR . . . .
 H27B H -0.7204 -0.3932 -0.8686 0.090 Uiso 1 1 calc GR . . . .
 H27C H -0.7771 -0.5678 -0.8750 0.090 Uiso 1 1 calc GR . . . .
 C4 C -0.3359(2) -0.3619(5) -0.74153(18) 0.0523(8) Uani 1 1 d . . . . .
 H4A H -0.2703 -0.3533 -0.7481 0.063 Uiso 1 1 calc R . . . .
 C28 C -0.7770(3) -0.8728(4) -0.7054(2) 0.0540(8) Uani 1 1 d . . . . .
 H28A H -0.8417 -0.8852 -0.6907 0.081 Uiso 1 1 calc GR . . . .
 H28B H -0.7327 -0.8946 -0.6652 0.081 Uiso 1 1 calc GR . . . .
 H28C H -0.7658 -0.9537 -0.7431 0.081 Uiso 1 1 calc GR . . . .
 C29 C -1.0212(2) -0.6142(5) -0.6495(2) 0.0555(9) Uani 1 1 d . . . . .
 H29A H -1.0328 -0.5563 -0.6052 0.083 Uiso 1 1 calc GR . . . .
 H29B H -1.0151 -0.7359 -0.6409 0.083 Uiso 1 1 calc GR . . . .
 H29C H -1.0740 -0.5933 -0.6836 0.083 Uiso 1 1 calc GR . . . .
 H26A H -0.4821(19) -0.756(4) -1.0518(15) 0.021(6) Uiso 1 1 d . . . . .
 H26B H -0.4906(17) -0.602(4) -1.0348(13) 0.005(6) 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
 O8 C25 1.361(3) . ?
 O8 C7 1.458(3) . ?
 O2 C21 1.213(3) . ?
 O6 H6 0.8200 . ?
 O6 C11 1.424(4) . ?
 O1 C1 1.227(3) . ?
 O7 C6 1.412(4) . ?
 O7 C24 1.415(4) . ?
 O4 H4 0.8200 . ?
 O4 C17 1.335(4) . ?
 O5 C12 1.439(4) . ?
 O5 C29 1.424(4) . ?
 N22 H22 0.8600 . ?
 N22 C1 1.353(4) . ?
 N22 C20 1.396(3) . ?
 O3 C18 1.259(4) . ?
 O9 C25 1.205(4) . ?
 N26 C25 1.318(4) . ?
 N26 H26A 0.88(3) . ?
 N26 H26B 0.68(3) . ?
 C21 C16 1.457(4) . ?
 C21 C20 1.522(4) . ?
 C1 C2 1.501(4) . ?
 C7 H7 0.9800 . ?
 C7 C8 1.496(4) . ?
 C7 C6 1.519(4) . ?
 C8 C9 1.327(4) . ?
 C8 C27 1.499(4) . ?
 C11 H11 0.9800 . ?
 C11 C10 1.544(4) . ?
 C11 C12 1.527(4) . ?
 C16 C15 1.511(4) . ?
 C16 C17 1.357(4) . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C15 C14 1.532(4) . ?
 C10 H10 0.9800 . ?
 C10 C9 1.506(4) . ?
 C10 C28 1.535(4) . ?
 C12 H12 0.9800 . ?
 C12 C13 1.530(4) . ?
 C20 C19 1.340(4) . ?
 C14 H14 0.9800 . ?
 C14 C13 1.539(4) . ?
 C14 C30 1.535(4) . ?
 C2 C3 1.320(4) . ?
 C2 C23 1.519(4) . ?
 C17 C18 1.483(5) . ?
 C9 H9 0.9300 . ?
 C18 C19 1.447(4) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.451(4) . ?
 C6 H6A 0.9800 . ?
 C6 C5 1.487(5) . ?
 C19 H19 0.9300 . ?
 C24 H24A 0.9600 . ?
 C24 H24B 0.9600 . ?
 C24 H24C 0.9600 . ?
 C23 H23A 0.9600 . ?
 C23 H23B 0.9600 . ?
 C23 H23C 0.9600 . ?
 C13 H13A 0.9700 . ?
 C13 H13B 0.9700 . ?
 C30 H30A 0.9600 . ?
 C30 H30B 0.9600 . ?
 C30 H30C 0.9600 . ?
 C5 H5 0.9300 . ?
 C5 C4 1.330(5) . ?
 C27 H27A 0.9600 . ?
 C27 H27B 0.9600 . ?
 C27 H27C 0.9600 . ?
 C4 H4A 0.9300 . ?
 C28 H28A 0.9600 . ?
 C28 H28B 0.9600 . ?
 C28 H28C 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
 C25 O8 C7 115.8(2) . . ?
 C11 O6 H6 109.5 . . ?
 C6 O7 C24 112.9(2) . . ?
 C17 O4 H4 109.5 . . ?
 C29 O5 C12 113.2(2) . . ?
 C1 N22 H22 115.4 . . ?
 C1 N22 C20 129.3(2) . . ?
 C20 N22 H22 115.4 . . ?
 C25 N26 H26A 129.3(19) . . ?
 C25 N26 H26B 126(2) . . ?
 H26A N26 H26B 104(3) . . ?
 O2 C21 C16 123.5(3) . . ?
 O2 C21 C20 118.1(2) . . ?
 C16 C21 C20 118.4(2) . . ?
 O1 C1 N22 122.9(2) . . ?
 O1 C1 C2 121.4(3) . . ?
 N22 C1 C2 115.7(2) . . ?
 O9 C25 O8 121.6(2) . . ?
 O9 C25 N26 126.3(3) . . ?
 N26 C25 O8 112.1(3) . . ?
 O8 C7 H7 108.8 . . ?
 O8 C7 C8 113.2(2) . . ?
 O8 C7 C6 106.4(2) . . ?
 C8 C7 H7 108.8 . . ?
 C8 C7 C6 110.6(2) . . ?
 C6 C7 H7 108.8 . . ?
 C7 C8 C27 119.6(3) . . ?
 C9 C8 C7 116.2(3) . . ?
 C9 C8 C27 123.8(3) . . ?
 O6 C11 H11 106.8 . . ?
 O6 C11 C10 111.8(2) . . ?
 O6 C11 C12 111.1(2) . . ?
 C10 C11 H11 106.8 . . ?
 C12 C11 H11 106.8 . . ?
 C12 C11 C10 113.2(2) . . ?
 C21 C16 C15 118.5(3) . . ?
 C17 C16 C21 118.5(3) . . ?
 C17 C16 C15 122.9(3) . . ?
 C16 C15 H15A 108.3 . . ?
 C16 C15 H15B 108.3 . . ?
 C16 C15 C14 115.9(2) . . ?
 H15A C15 H15B 107.4 . . ?
 C14 C15 H15A 108.3 . . ?
 C14 C15 H15B 108.3 . . ?
 C11 C10 H10 108.4 . . ?
 C9 C10 C11 107.8(2) . . ?
 C9 C10 H10 108.4 . . ?
 C9 C10 C28 110.3(3) . . ?
 C28 C10 C11 113.3(2) . . ?
 C28 C10 H10 108.4 . . ?
 O5 C12 C11 105.3(2) . . ?
 O5 C12 H12 107.9 . . ?
 O5 C12 C13 113.6(2) . . ?
 C11 C12 H12 107.9 . . ?
 C11 C12 C13 113.9(2) . . ?
 C13 C12 H12 107.9 . . ?
 N22 C20 C21 109.8(2) . . ?
 C19 C20 N22 127.7(3) . . ?
 C19 C20 C21 122.5(2) . . ?
 C15 C14 H14 108.3 . . ?
 C15 C14 C13 112.6(2) . . ?
 C15 C14 C30 108.6(2) . . ?
 C13 C14 H14 108.3 . . ?
 C30 C14 H14 108.3 . . ?
 C30 C14 C13 110.6(3) . . ?
 C1 C2 C23 115.9(3) . . ?
 C3 C2 C1 118.3(3) . . ?
 C3 C2 C23 125.8(3) . . ?
 O4 C17 C16 120.4(3) . . ?
 O4 C17 C18 117.6(3) . . ?
 C16 C17 C18 122.0(3) . . ?
 C8 C9 C10 130.3(3) . . ?
 C8 C9 H9 114.9 . . ?
 C10 C9 H9 114.9 . . ?
 O3 C18 C17 118.6(3) . . ?
 O3 C18 C19 120.8(3) . . ?
 C19 C18 C17 120.5(3) . . ?
 C2 C3 H3 116.2 . . ?
 C2 C3 C4 127.6(3) . . ?
 C4 C3 H3 116.2 . . ?
 O7 C6 C7 109.4(2) . . ?
 O7 C6 H6A 107.8 . . ?
 O7 C6 C5 110.9(3) . . ?
 C7 C6 H6A 107.8 . . ?
 C5 C6 C7 112.9(3) . . ?
 C5 C6 H6A 107.8 . . ?
 C20 C19 C18 118.0(3) . . ?
 C20 C19 H19 121.0 . . ?
 C18 C19 H19 121.0 . . ?
 O7 C24 H24A 109.5 . . ?
 O7 C24 H24B 109.5 . . ?
 O7 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 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 . . ?
 C12 C13 C14 118.2(2) . . ?
 C12 C13 H13A 107.8 . . ?
 C12 C13 H13B 107.8 . . ?
 C14 C13 H13A 107.8 . . ?
 C14 C13 H13B 107.8 . . ?
 H13A C13 H13B 107.1 . . ?
 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 . . ?
 C6 C5 H5 116.8 . . ?
 C4 C5 C6 126.4(3) . . ?
 C4 C5 H5 116.8 . . ?
 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 . . ?
 C3 C4 H4A 118.2 . . ?
 C5 C4 C3 123.7(3) . . ?
 C5 C4 H4A 118.2 . . ?
 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 . . ?
 O5 C29 H29A 109.5 . . ?
 O5 C29 H29B 109.5 . . ?
 O5 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
 O8 C7 C8 C9 155.9(2) . . . . ?
 O8 C7 C8 C27 -30.9(4) . . . . ?
 O8 C7 C6 O7 58.4(3) . . . . ?
 O8 C7 C6 C5 -65.6(3) . . . . ?
 O2 C21 C16 C15 -0.4(4) . . . . ?
 O2 C21 C16 C17 -176.5(3) . . . . ?
 O2 C21 C20 N22 -4.8(3) . . . . ?
 O2 C21 C20 C19 176.3(3) . . . . ?
 O6 C11 C10 C9 -45.6(3) . . . . ?
 O6 C11 C10 C28 76.8(3) . . . . ?
 O6 C11 C12 O5 173.9(2) . . . . ?
 O6 C11 C12 C13 48.9(3) . . . . ?
 O1 C1 C2 C3 150.3(3) . . . . ?
 O1 C1 C2 C23 -26.6(4) . . . . ?
 O7 C6 C5 C4 105.5(4) . . . . ?
 O4 C17 C18 O3 2.0(5) . . . . ?
 O4 C17 C18 C19 179.3(3) . . . . ?
 O5 C12 C13 C14 -61.4(3) . . . . ?
 N22 C1 C2 C3 -29.1(4) . . . . ?
 N22 C1 C2 C23 154.0(3) . . . . ?
 N22 C20 C19 C18 -178.2(3) . . . . ?
 O3 C18 C19 C20 179.3(3) . . . . ?
 C21 C16 C15 C14 62.9(4) . . . . ?
 C21 C16 C17 O4 178.2(3) . . . . ?
 C21 C16 C17 C18 -0.2(4) . . . . ?
 C21 C20 C19 C18 0.4(4) . . . . ?
 C1 N22 C20 C21 178.2(3) . . . . ?
 C1 N22 C20 C19 -3.1(5) . . . . ?
 C1 C2 C3 C4 179.8(3) . . . . ?
 C25 O8 C7 C8 -80.3(3) . . . . ?
 C25 O8 C7 C6 158.0(3) . . . . ?
 C7 O8 C25 O9 -0.1(4) . . . . ?
 C7 O8 C25 N26 179.9(3) . . . . ?
 C7 C8 C9 C10 167.4(3) . . . . ?
 C7 C6 C5 C4 -131.4(4) . . . . ?
 C8 C7 C6 O7 -65.0(3) . . . . ?
 C8 C7 C6 C5 171.1(3) . . . . ?
 C11 C10 C9 C8 -98.6(4) . . . . ?
 C11 C12 C13 C14 59.1(3) . . . . ?
 C16 C21 C20 N22 176.1(2) . . . . ?
 C16 C21 C20 C19 -2.7(4) . . . . ?
 C16 C15 C14 C13 53.3(3) . . . . ?
 C16 C15 C14 C30 176.2(3) . . . . ?
 C16 C17 C18 O3 -179.6(3) . . . . ?
 C16 C17 C18 C19 -2.3(5) . . . . ?
 C15 C16 C17 O4 2.3(5) . . . . ?
 C15 C16 C17 C18 -176.1(3) . . . . ?
 C15 C14 C13 C12 -156.6(2) . . . . ?
 C10 C11 C12 O5 -59.3(3) . . . . ?
 C10 C11 C12 C13 175.6(2) . . . . ?
 C12 C11 C10 C9 -172.0(2) . . . . ?
 C12 C11 C10 C28 -49.6(4) . . . . ?
 C20 N22 C1 O1 -11.1(5) . . . . ?
 C20 N22 C1 C2 168.3(3) . . . . ?
 C20 C21 C16 C15 178.7(3) . . . . ?
 C20 C21 C16 C17 2.6(4) . . . . ?
 C2 C3 C4 C5 -169.9(4) . . . . ?
 C17 C16 C15 C14 -121.2(3) . . . . ?
 C17 C18 C19 C20 2.1(4) . . . . ?
 C6 C7 C8 C9 -84.8(3) . . . . ?
 C6 C7 C8 C27 88.4(3) . . . . ?
 C6 C5 C4 C3 1.8(7) . . . . ?
 C24 O7 C6 C7 150.8(3) . . . . ?
 C24 O7 C6 C5 -84.1(3) . . . . ?
 C23 C2 C3 C4 -3.6(6) . . . . ?
 C30 C14 C13 C12 81.6(3) . . . . ?
 C27 C8 C9 C10 -5.5(5) . . . . ?
 C28 C10 C9 C8 137.1(3) . . . . ?
 C29 O5 C12 C11 161.8(3) . . . . ?
 C29 O5 C12 C13 -73.0(3) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 -0.724 0.000 737.8 105.8 ?

_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  1.748
_oxdiff_exptl_absorpt_empirical_full_min  0.423
