data_hkm-20231019_auto
_audit_creation_date               2023-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_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           'C36 H23 N O4'
_chemical_formula_sum              'C36 H23 N O4'
_chemical_formula_weight           533.55
_chemical_absolute_configuration   unk
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C H O N'
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                     10.2145(4)
_cell_length_b                     9.5543(4)
_cell_length_c                     13.9690(4)
_cell_angle_alpha                  90
_cell_angle_beta                   103.071(4)
_cell_angle_gamma                  90
_cell_volume                       1327.95(9)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9364
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        71.6490
_cell_measurement_theta_min        3.2320
_shelx_estimated_absorpt_T_max     0.946
_shelx_estimated_absorpt_T_min     0.902
_exptl_absorpt_coefficient_mu      0.699
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.26840
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.334
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               556
_exptl_crystal_size_max            0.15
_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    0.1104
_diffrn_reflns_av_unetI/netI       0.0613
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         16
_diffrn_reflns_limit_l_min         -16
_diffrn_reflns_number              22081
_diffrn_reflns_point_group_measured_fraction_full  0.973
_diffrn_reflns_point_group_measured_fraction_max  0.973
_diffrn_reflns_theta_full          66.580
_diffrn_reflns_theta_max           66.580
_diffrn_reflns_theta_min           3.248
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     78.00 107.00   0.50    0.45    --  105.85 -77.00-150.00   58
  2  ω     34.00  68.00   0.50    0.45    --  105.85 -77.00-150.00   68
  3  ω     40.00  66.00   0.50    0.45    --  105.85 -61.00 -90.00   52
  4  ω     35.00  67.00   0.50    0.45    --  105.85 -61.00-120.00   64
  5  ω     59.00  95.00   0.50    0.45    --  105.85 -77.00  60.00   72
  6  ω     34.00  70.00   0.50    0.45    --  105.85 -61.00  60.00   72
  7  ω    -29.00  50.00   0.50    0.11    --   44.84 -43.00  67.00  158
  8  ω     27.00 120.00   0.50    0.11    --   44.84  38.00  30.00  186
  9  ω     27.00 118.00   0.50    0.11    --   44.84  57.00 -60.00  182
 10  ω     87.00 178.00   0.50    0.45    --  105.85  43.00-140.00  182
 11  ω     27.00 119.00   0.50    0.11    --   44.84  43.00-140.00  184
 12  ω    -24.00  33.00   0.50    0.11    --  -44.84  19.00   0.00  114
 13  ω    -46.00  29.00   0.50    0.11    --  -44.84  43.00-140.00  150
 14  ω     78.00 105.00   0.50    0.45    --  105.85 -94.00 120.00   54
 15  ω    -24.00  33.00   0.50    0.11    --  -44.84  19.00  30.00  114
 16  ω   -103.00 -26.00   0.50    0.45    -- -100.00  77.00 120.00  154
 17  ω    -69.00 -26.00   0.50    0.45    -- -100.00  61.00  60.00   86
 18  ω    -69.00 -26.00   0.50    0.45    -- -100.00  61.00  30.00   86
 19  ω    -69.00 -26.00   0.50    0.45    -- -100.00  61.00   0.00   86
 20  ω    -69.00 -26.00   0.50    0.45    -- -100.00  61.00-120.00   86
 21  ω    -69.00 -26.00   0.50    0.45    -- -100.00  61.00-150.00   86
 22  ω   -173.00 -74.00   0.50    0.45    -- -100.00 -77.00   0.00  198
 23  ω   -173.00 -78.00   0.50    0.45    -- -100.00 -68.00   5.33  190
 24  ω   -173.00 -74.00   0.50    0.45    -- -100.00 -77.00 -30.00  198
 25  ω   -173.00 -75.00   0.50    0.45    -- -100.00 -74.00 -21.04  196
 26  ω   -173.00 -76.00   0.50    0.45    -- -100.00 -73.00 -53.89  194
 27  ω   -173.00 -79.00   0.50    0.45    -- -100.00 -64.00 -68.04  188
 28  ω   -173.00 -76.00   0.50    0.45    -- -100.00 -73.00 -45.49  194
 29  ω   -173.00 -80.00   0.50    0.45    -- -100.00 -59.00 -58.51  186
 30  ω   -173.00 -80.00   0.50    0.45    -- -100.00 -61.00   0.00  186
 31  ω   -173.00 -79.00   0.50    0.45    -- -100.00 -65.00  19.95  188
 32  ω   -173.00 -80.00   0.50    0.45    -- -100.00 -61.00  30.00  186
 33  ω   -174.00 -81.00   0.50    0.45    -- -100.00 -43.00  67.00  186
 34  ω   -119.00 -26.00   0.50    0.11    --  -44.84 -43.00  67.00  186
 35  ω   -113.00 -80.00   0.50    0.45    -- -100.00 -61.00 -30.00   66
 36  ω   -173.00 -82.00   0.50    0.45    -- -100.00 -52.00 -89.34  182
 37  ω   -173.00 -81.00   0.50    0.45    -- -100.00 -55.00 -71.68  184
 38  ω   -173.00 -83.50   0.50    0.45    -- -100.00 -94.00-180.00  179
 39  ω   -170.00 -74.00   0.50    0.45    -- -100.00-125.00-150.00  192
;
_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        0.1390304000
_diffrn_orient_matrix_UB_12        0.0695140000
_diffrn_orient_matrix_UB_13        0.0328228000
_diffrn_orient_matrix_UB_21        0.0379734000
_diffrn_orient_matrix_UB_22        -0.0518756000
_diffrn_orient_matrix_UB_23        -0.0946133000
_diffrn_orient_matrix_UB_31        -0.0564908000
_diffrn_orient_matrix_UB_32        0.1358961000
_diffrn_orient_matrix_UB_33        -0.0528833000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.831
_reflns_Friedel_fraction_full      0.946
_reflns_Friedel_fraction_max       0.946
_reflns_number_gt                  3906
_reflns_number_total               4571
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection         'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction          'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.351
_refine_diff_density_min           -0.269
_refine_diff_density_rms           0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 1417 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.1(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.883
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       389
_refine_ls_number_reflns           4571
_refine_ls_number_restraints       557
_refine_ls_R_factor_all            0.1185
_refine_ls_R_factor_gt             0.1077
_refine_ls_restrained_S_all        0.848
_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)+(0.1248P)²+3.8994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2514
_refine_ls_wR_factor_ref           0.2596
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C29-C24 \\sim C29A-C24A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C1-C23 \\sim C1-C23A
 with sigma of 0.02
 C23-C32 \\sim C23A-C32A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 C25-C29 \\sim C25A-C29A
 with sigma of 0.04
 C25-C23 \\sim C25A-C23A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C26-C24 \\sim C26A-C24A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C28-C24 \\sim C28A-C24A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C29-C23 \\sim C29A-C23A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C24-C1 \\sim C24A-C1
 with sigma of 0.04
 C24-C30 \\sim C24A-C30A
 with sigma of 0.04
 C24-C32 \\sim C24A-C32A
 with sigma of 0.04
 C1-C32 \\sim C1-C32A
 with sigma of 0.04
 C23-C31 \\sim C23A-C31A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C23A-C1 \\sim C23-C1
 with sigma of 0.02
 C23-C1 \\sim C23A-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C23 \\sim C32 \\sim C31 \\sim C30 \\sim C29 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28 \\sim C23A \\sim C32A \\sim C31A \\sim C30A \\sim C29A \\sim C24A
\\sim C25A \\sim C26A \\sim C27A \\sim C28A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C25, C24, C31, C30, C32, C27, C23, C26, C28, C29, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1, C23, C32, C31, C30, C29, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1, C23A, C32A, C31A, C30A, C29A, C24A, C25A, C26A, C27A, C28A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H1B)=Sof(C23A)=Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=
 Sof(H30A)=Sof(C29A)=Sof(C24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=1-FVAR(1)
 Sof(H1A)=Sof(C23)=Sof(C32)=Sof(H32)=Sof(C31)=Sof(H31)=Sof(C30)=Sof(H30)=
 Sof(C29)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C19(H19), C1(H1A), C1(H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C15(H15), C14(H14), C39(H39), C37(H37), C33(H33),
 C38(H38), C35(H35), C36(H36), C32(H32), C31(H31), C30(H30), C25(H25), C26(H26),
  C27(H27), C28(H28), C9(H9), C8(H8), C7(H7), C10(H10), C32A(H32A), C31A(H31A),
 C30A(H30A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A)
6.c Fitted hexagon refined as free rotating group:
 C18(C17,C16,C15,C14,C13), C9(C8,C7,C6,C11,C10)
6.d Naphthalene refined as free rotating group:
 C23(C32,C31,C30,C29,C24,C25,C26,C27,C28), C23A(C32A,C31A,C30A,C29A,C24A,C25A,
 C26A,C27A,C28A)
;
_atom_sites_solution_hydrogens     geom
_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
 O22 O -0.3475(5) -0.5593(7) -0.4173(4) 0.0546(14) Uani 1 1 d . . . . .
 O12 O -0.9243(6) -0.7595(8) -0.3050(5) 0.0697(18) Uani 1 1 d . . . . .
 O41 O -0.4612(5) -0.7530(7) -0.4809(4) 0.0554(14) Uani 1 1 d . . . . .
 O40 O -0.6068(6) -0.5576(8) -0.0858(4) 0.0683(18) Uani 1 1 d . . . . .
 N5 N -0.6413(6) -0.6821(8) -0.2279(5) 0.0515(16) Uani 1 1 d . . . . .
 C21 C -0.4502(8) -0.6556(10) -0.4236(6) 0.054(2) Uani 1 1 d . . . . .
 C4 C -0.5924(8) -0.5668(10) -0.1693(6) 0.055(2) Uani 1 1 d . . . . .
 C19 C -0.6458(7) -0.6888(9) -0.3336(5) 0.0490(19) Uani 1 1 d . . . . .
 H19 H -0.6409 -0.7895 -0.3521 0.059 Uiso 1 1 calc R U . . .
 C18 C -0.7791(4) -0.6279(6) -0.3938(4) 0.051(2) Uani 1 1 d G . . . .
 C17 C -0.7759(4) -0.5340(7) -0.4693(4) 0.064(2) Uani 1 1 d G . . . .
 H17 H -0.6924 -0.5081 -0.4833 0.077 Uiso 1 1 calc R U . . .
 C16 C -0.8949(6) -0.4779(8) -0.5242(4) 0.087(3) Uani 1 1 d G . . . .
 H16 H -0.8928 -0.4137 -0.5757 0.104 Uiso 1 1 calc R U . . .
 C15 C -1.0171(5) -0.5157(9) -0.5036(5) 0.084(3) Uani 1 1 d G . . . .
 H15 H -1.0985 -0.4773 -0.5412 0.100 Uiso 1 1 calc R U . . .
 C14 C -1.0203(4) -0.6096(8) -0.4282(5) 0.071(3) Uani 1 1 d G . . . .
 H14 H -1.1038 -0.6355 -0.4142 0.085 Uiso 1 1 calc R U . . .
 C13 C -0.9012(5) -0.6658(6) -0.3733(4) 0.053(2) Uani 1 1 d G . . . .
 C39 C -0.4808(9) -0.1534(10) -0.2939(6) 0.056(2) Uani 1 1 d . . . . .
 H39 H -0.5547 -0.1959 -0.3379 0.068 Uiso 1 1 calc R U . . .
 C20 C -0.5263(8) -0.6162(9) -0.3534(5) 0.0495(19) Uani 1 1 d . . . . .
 C3 C -0.5189(8) -0.4592(10) -0.2157(6) 0.053(2) Uani 1 1 d . . . . .
 C2 C -0.4716(8) -0.5055(9) -0.3005(6) 0.052(2) Uani 1 1 d . . . . .
 C34 C -0.4342(9) -0.2108(10) -0.2018(6) 0.058(2) Uani 1 1 d . . . . .
 C37 C -0.3117(12) 0.0233(12) -0.2615(7) 0.079(3) Uani 1 1 d . . . . .
 H37 H -0.2683 0.1018 -0.2825 0.094 Uiso 1 1 calc R U . . .
 C33 C -0.4947(9) -0.3338(10) -0.1680(6) 0.058(2) Uani 1 1 d . . . . .
 H33 H -0.5197 -0.3262 -0.1067 0.070 Uiso 1 1 calc R U . . .
 C38 C -0.4230(10) -0.0367(11) -0.3235(6) 0.065(2) Uani 1 1 d . . . . .
 H38 H -0.4590 0.0031 -0.3863 0.078 Uiso 1 1 calc R U . . .
 C1 C -0.3552(8) -0.4571(10) -0.3400(7) 0.061(2) Uani 1 1 d D U . . .
 H1A H -0.3853 -0.3677 -0.3754 0.073 Uiso 0.686(10) 1 calc R U P A 1
 H1B H -0.3640 -0.3581 -0.3640 0.073 Uiso 0.314(10) 1 calc R U P A 2
 C35 C -0.3250(11) -0.1465(12) -0.1378(7) 0.076(3) Uani 1 1 d . . . . .
 H35 H -0.2929 -0.1817 -0.0731 0.091 Uiso 1 1 calc R U . . .
 C36 C -0.2650(12) -0.0324(14) -0.1694(8) 0.089(4) Uani 1 1 d . . . . .
 H36 H -0.1894 0.0091 -0.1266 0.106 Uiso 1 1 calc R U . . .
 C23 C -0.2120(6) -0.4308(8) -0.2846(5) 0.054(3) Uani 0.686(10) 1 d DG U P A 1
 C32 C -0.1460(8) -0.3219(8) -0.3199(5) 0.065(4) Uani 0.686(10) 1 d DG U P A 1
 H32 H -0.1930 -0.2654 -0.3726 0.078 Uiso 0.686(10) 1 calc R U P A 1
 C31 C -0.0113(8) -0.2956(8) -0.2783(6) 0.067(4) Uani 0.686(10) 1 d DG U P A 1
 H31 H 0.0337 -0.2212 -0.3025 0.080 Uiso 0.686(10) 1 calc R U P A 1
 C30 C 0.0574(6) -0.3782(8) -0.2012(6) 0.063(4) Uani 0.686(10) 1 d DG U P A 1
 H30 H 0.1494 -0.3603 -0.1728 0.075 Uiso 0.686(10) 1 calc R U P A 1
 C29 C -0.0086(5) -0.4871(7) -0.1659(4) 0.054(3) Uani 0.686(10) 1 d DG U P A 1
 C24 C -0.1433(5) -0.5134(6) -0.2075(4) 0.050(3) Uani 0.686(10) 1 d DG U P A 1
 C25 C -0.2093(6) -0.6224(7) -0.1721(5) 0.045(3) Uani 0.686(10) 1 d DG U P A 1
 H25 H -0.3013 -0.6403 -0.2006 0.055 Uiso 0.686(10) 1 calc R U P A 1
 C26 C -0.1406(7) -0.7050(7) -0.0951(5) 0.057(3) Uani 0.686(10) 1 d DG U P A 1
 H26 H -0.1857 -0.7794 -0.0709 0.068 Uiso 0.686(10) 1 calc R U P A 1
 C27 C -0.0059(7) -0.6787(8) -0.0535(5) 0.058(3) Uani 0.686(10) 1 d DG U P A 1
 H27 H 0.0410 -0.7352 -0.0008 0.070 Uiso 0.686(10) 1 calc R U P A 1
 C28 C 0.0601(5) -0.5698(8) -0.0888(5) 0.061(4) Uani 0.686(10) 1 d DG U P A 1
 H28 H 0.1521 -0.5518 -0.0604 0.073 Uiso 0.686(10) 1 calc R U P A 1
 C9 C -0.8225(7) -1.0205(7) -0.1168(5) 0.091(4) Uani 1 1 d G U . . .
 H9 H -0.8630 -1.0978 -0.0920 0.109 Uiso 1 1 calc R U . . .
 C8 C -0.6896(7) -0.9856(7) -0.0756(4) 0.085(4) Uani 1 1 d G . . . .
 H8 H -0.6392 -1.0391 -0.0226 0.102 Uiso 1 1 calc R U . . .
 C7 C -0.6303(5) -0.8725(8) -0.1120(4) 0.072(3) Uani 1 1 d G . . . .
 H7 H -0.5395 -0.8486 -0.0838 0.086 Uiso 1 1 calc R U . . .
 C6 C -0.7040(6) -0.7942(6) -0.1896(4) 0.056(2) Uani 1 1 d G . . . .
 C11 C -0.8369(5) -0.8291(7) -0.2308(4) 0.061(2) Uani 1 1 d G . . . .
 C10 C -0.8962(5) -0.9422(8) -0.1944(4) 0.079(3) Uani 1 1 d G . . . .
 H10 H -0.9870 -0.9660 -0.2226 0.095 Uiso 1 1 calc R U . . .
 C23A C -0.2209(11) -0.483(2) -0.2465(12) 0.060(7) Uani 0.314(10) 1 d DG U P A
 2
 C32A C -0.2213(14) -0.587(2) -0.1764(12) 0.074(9) Uani 0.314(10) 1 d DG U P A
 2
 H32A H -0.3026 -0.6336 -0.1742 0.088 Uiso 0.314(10) 1 calc R U P A 2
 C31A C -0.1029(17) -0.6211(19) -0.1096(12) 0.058(6) Uani 0.314(10) 1 d DG U P A
 2
 H31A H -0.1032 -0.6917 -0.0617 0.069 Uiso 0.314(10) 1 calc R U P A 2
 C30A C 0.0160(14) -0.5525(19) -0.1128(12) 0.068(8) Uani 0.314(10) 1 d DG U P A
 2
 H30A H 0.0969 -0.5761 -0.0672 0.081 Uiso 0.314(10) 1 calc R U P A 2
 C29A C 0.0164(10) -0.4493(15) -0.1829(10) 0.065(7) Uani 0.314(10) 1 d DG U P A
 2
 C24A C -0.1020(11) -0.4147(15) -0.2497(9) 0.053(6) Uani 0.314(10) 1 d DG U P A
 2
 C25A C -0.1015(15) -0.3116(19) -0.3198(12) 0.065(8) Uani 0.314(10) 1 d DG U P A
 2
 H25A H -0.1824 -0.2880 -0.3654 0.078 Uiso 0.314(10) 1 calc R U P A 2
 C26A C 0.0174(18) -0.2429(19) -0.3230(14) 0.078(8) Uani 0.314(10) 1 d DG U P A
 2
 H26A H 0.0177 -0.1724 -0.3709 0.094 Uiso 0.314(10) 1 calc R U P A 2
 C27A C 0.1358(15) -0.277(2) -0.2562(15) 0.080(8) Uani 0.314(10) 1 d DG U P A
 2
 H27A H 0.2170 -0.2305 -0.2584 0.096 Uiso 0.314(10) 1 calc R U P A 2
 C28A C 0.1353(11) -0.381(2) -0.1862(14) 0.071(7) Uani 0.314(10) 1 d DG U P A
 2
 H28A H 0.2162 -0.4042 -0.1405 0.085 Uiso 0.314(10) 1 calc R U P A 2


_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
 O22 C21 1.383(10) . ?
 O22 C1 1.472(10) . ?
 O12 C13 1.367(8) . ?
 O12 C11 1.376(7) . ?
 O41 C21 1.216(10) . ?
 O40 C4 1.210(10) . ?
 N5 C4 1.396(11) . ?
 N5 C19 1.467(10) . ?
 N5 C6 1.414(8) . ?
 C21 C20 1.433(12) . ?
 C4 C3 1.504(12) . ?
 C19 H19 1.0000 . ?
 C19 C18 1.543(8) . ?
 C19 C20 1.483(11) . ?
 C18 C17 1.3900 . ?
 C18 C13 1.3900 . ?
 C17 H17 0.9500 . ?
 C17 C16 1.3900 . ?
 C16 H16 0.9500 . ?
 C16 C15 1.3900 . ?
 C15 H15 0.9500 . ?
 C15 C14 1.3900 . ?
 C14 H14 0.9500 . ?
 C14 C13 1.3900 . ?
 C39 H39 0.9500 . ?
 C39 C34 1.381(12) . ?
 C39 C38 1.368(13) . ?
 C20 C2 1.338(11) . ?
 C3 C2 1.445(12) . ?
 C3 C33 1.366(13) . ?
 C2 C1 1.493(13) . ?
 C34 C33 1.455(13) . ?
 C34 C35 1.404(12) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.388(14) . ?
 C37 C36 1.375(15) . ?
 C33 H33 0.9500 . ?
 C38 H38 0.9500 . ?
 C1 H1A 1.0000 . ?
 C1 H1B 1.0000 . ?
 C1 C23 1.513(10) . ?
 C1 C23A 1.686(14) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.371(15) . ?
 C36 H36 0.9500 . ?
 C23 C32 1.3900 . ?
 C23 C24 1.3900 . ?
 C32 H32 0.9500 . ?
 C32 C31 1.3900 . ?
 C31 H31 0.9500 . ?
 C31 C30 1.3900 . ?
 C30 H30 0.9500 . ?
 C30 C29 1.3900 . ?
 C29 C24 1.3900 . ?
 C29 C28 1.3900 . ?
 C24 C25 1.3900 . ?
 C25 H25 0.9500 . ?
 C25 C26 1.3900 . ?
 C26 H26 0.9500 . ?
 C26 C27 1.3900 . ?
 C27 H27 0.9500 . ?
 C27 C28 1.3900 . ?
 C28 H28 0.9500 . ?
 C9 H9 0.9500 . ?
 C9 C8 1.3900 . ?
 C9 C10 1.3900 . ?
 C8 H8 0.9500 . ?
 C8 C7 1.3900 . ?
 C7 H7 0.9500 . ?
 C7 C6 1.3900 . ?
 C6 C11 1.3900 . ?
 C11 C10 1.3900 . ?
 C10 H10 0.9500 . ?
 C23A C32A 1.3900 . ?
 C23A C24A 1.3900 . ?
 C32A H32A 0.9500 . ?
 C32A C31A 1.3900 . ?
 C31A H31A 0.9500 . ?
 C31A C30A 1.3900 . ?
 C30A H30A 0.9500 . ?
 C30A C29A 1.3900 . ?
 C29A C24A 1.3900 . ?
 C29A C28A 1.3900 . ?
 C24A C25A 1.3900 . ?
 C25A H25A 0.9500 . ?
 C25A C26A 1.3900 . ?
 C26A H26A 0.9500 . ?
 C26A C27A 1.3900 . ?
 C27A H27A 0.9500 . ?
 C27A C28A 1.3900 . ?
 C28A H28A 0.9500 . ?

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 O22 C1 108.8(6) . . ?
 C13 O12 C11 131.1(6) . . ?
 C4 N5 C19 123.4(7) . . ?
 C4 N5 C6 120.5(6) . . ?
 C6 N5 C19 115.7(6) . . ?
 O22 C21 C20 107.6(8) . . ?
 O41 C21 O22 120.4(8) . . ?
 O41 C21 C20 131.9(8) . . ?
 O40 C4 N5 121.2(8) . . ?
 O40 C4 C3 123.1(8) . . ?
 N5 C4 C3 115.7(7) . . ?
 N5 C19 H19 108.1 . . ?
 N5 C19 C18 110.8(6) . . ?
 N5 C19 C20 109.1(6) . . ?
 C18 C19 H19 108.1 . . ?
 C20 C19 H19 108.1 . . ?
 C20 C19 C18 112.5(6) . . ?
 C17 C18 C19 119.2(4) . . ?
 C17 C18 C13 120.0 . . ?
 C13 C18 C19 120.8(4) . . ?
 C18 C17 H17 120.0 . . ?
 C18 C17 C16 120.0 . . ?
 C16 C17 H17 120.0 . . ?
 C17 C16 H16 120.0 . . ?
 C15 C16 C17 120.0 . . ?
 C15 C16 H16 120.0 . . ?
 C16 C15 H15 120.0 . . ?
 C16 C15 C14 120.0 . . ?
 C14 C15 H15 120.0 . . ?
 C15 C14 H14 120.0 . . ?
 C15 C14 C13 120.0 . . ?
 C13 C14 H14 120.0 . . ?
 O12 C13 C18 128.2(4) . . ?
 O12 C13 C14 111.8(4) . . ?
 C14 C13 C18 120.0 . . ?
 C34 C39 H39 119.2 . . ?
 C38 C39 H39 119.2 . . ?
 C38 C39 C34 121.6(8) . . ?
 C21 C20 C19 127.0(8) . . ?
 C2 C20 C21 111.2(8) . . ?
 C2 C20 C19 121.7(8) . . ?
 C2 C3 C4 115.9(8) . . ?
 C33 C3 C4 116.2(8) . . ?
 C33 C3 C2 127.7(8) . . ?
 C20 C2 C3 121.2(8) . . ?
 C20 C2 C1 108.0(7) . . ?
 C3 C2 C1 130.5(8) . . ?
 C39 C34 C33 122.8(8) . . ?
 C39 C34 C35 118.4(9) . . ?
 C35 C34 C33 118.8(8) . . ?
 C38 C37 H37 120.5 . . ?
 C36 C37 H37 120.5 . . ?
 C36 C37 C38 119.1(10) . . ?
 C3 C33 C34 126.4(8) . . ?
 C3 C33 H33 116.8 . . ?
 C34 C33 H33 116.8 . . ?
 C39 C38 C37 119.8(9) . . ?
 C39 C38 H38 120.1 . . ?
 C37 C38 H38 120.1 . . ?
 O22 C1 C2 104.2(7) . . ?
 O22 C1 H1A 105.4 . . ?
 O22 C1 H1B 113.4 . . ?
 O22 C1 C23 106.2(7) . . ?
 O22 C1 C23A 107.5(9) . . ?
 C2 C1 H1A 105.4 . . ?
 C2 C1 H1B 113.4 . . ?
 C2 C1 C23 128.3(8) . . ?
 C2 C1 C23A 104.1(8) . . ?
 C23 C1 H1A 105.4 . . ?
 C23A C1 H1B 113.4 . . ?
 C34 C35 H35 120.3 . . ?
 C36 C35 C34 119.5(9) . . ?
 C36 C35 H35 120.3 . . ?
 C37 C36 H36 119.2 . . ?
 C35 C36 C37 121.6(9) . . ?
 C35 C36 H36 119.2 . . ?
 C32 C23 C1 115.6(5) . . ?
 C32 C23 C24 120.0 . . ?
 C24 C23 C1 124.2(5) . . ?
 C23 C32 H32 120.0 . . ?
 C31 C32 C23 120.0 . . ?
 C31 C32 H32 120.0 . . ?
 C32 C31 H31 120.0 . . ?
 C32 C31 C30 120.0 . . ?
 C30 C31 H31 120.0 . . ?
 C31 C30 H30 120.0 . . ?
 C31 C30 C29 120.0 . . ?
 C29 C30 H30 120.0 . . ?
 C30 C29 C24 120.0 . . ?
 C30 C29 C28 120.0 . . ?
 C24 C29 C28 120.0 . . ?
 C29 C24 C23 120.0 . . ?
 C25 C24 C23 120.0 . . ?
 C25 C24 C29 120.0 . . ?
 C24 C25 H25 120.0 . . ?
 C26 C25 C24 120.0 . . ?
 C26 C25 H25 120.0 . . ?
 C25 C26 H26 120.0 . . ?
 C25 C26 C27 120.0 . . ?
 C27 C26 H26 120.0 . . ?
 C26 C27 H27 120.0 . . ?
 C28 C27 C26 120.0 . . ?
 C28 C27 H27 120.0 . . ?
 C29 C28 H28 120.0 . . ?
 C27 C28 C29 120.0 . . ?
 C27 C28 H28 120.0 . . ?
 C8 C9 H9 120.0 . . ?
 C8 C9 C10 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 C9 C8 H8 120.0 . . ?
 C7 C8 C9 120.0 . . ?
 C7 C8 H8 120.0 . . ?
 C8 C7 H7 120.0 . . ?
 C6 C7 C8 120.0 . . ?
 C6 C7 H7 120.0 . . ?
 C7 C6 N5 119.4(4) . . ?
 C7 C6 C11 120.0 . . ?
 C11 C6 N5 120.6(4) . . ?
 O12 C11 C6 127.0(5) . . ?
 O12 C11 C10 112.9(5) . . ?
 C10 C11 C6 120.0 . . ?
 C9 C10 H10 120.0 . . ?
 C11 C10 C9 120.0 . . ?
 C11 C10 H10 120.0 . . ?
 C32A C23A C1 121.3(7) . . ?
 C32A C23A C24A 120.0 . . ?
 C24A C23A C1 117.9(7) . . ?
 C23A C32A H32A 120.0 . . ?
 C31A C32A C23A 120.0 . . ?
 C31A C32A H32A 120.0 . . ?
 C32A C31A H31A 120.0 . . ?
 C30A C31A C32A 120.0 . . ?
 C30A C31A H31A 120.0 . . ?
 C31A C30A H30A 120.0 . . ?
 C31A C30A C29A 120.0 . . ?
 C29A C30A H30A 120.0 . . ?
 C30A C29A C24A 120.0 . . ?
 C30A C29A C28A 120.0 . . ?
 C24A C29A C28A 120.0 . . ?
 C29A C24A C23A 120.0 . . ?
 C25A C24A C23A 120.0 . . ?
 C25A C24A C29A 120.0 . . ?
 C24A C25A H25A 120.0 . . ?
 C24A C25A C26A 120.0 . . ?
 C26A C25A H25A 120.0 . . ?
 C25A C26A H26A 120.0 . . ?
 C27A C26A C25A 120.0 . . ?
 C27A C26A H26A 120.0 . . ?
 C26A C27A H27A 120.0 . . ?
 C26A C27A C28A 120.0 . . ?
 C28A C27A H27A 120.0 . . ?
 C29A C28A H28A 120.0 . . ?
 C27A C28A C29A 120.0 . . ?
 C27A C28A H28A 120.0 . . ?

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
 O22 C21 C20 C19 -179.8(7) . . . . ?
 O22 C21 C20 C2 -3.4(9) . . . . ?
 O22 C1 C23 C32 90.3(7) . . . . ?
 O22 C1 C23 C24 -85.1(8) . . . . ?
 O22 C1 C23A C32A -82.9(10) . . . . ?
 O22 C1 C23A C24A 87.1(11) . . . . ?
 O12 C11 C10 C9 -177.8(6) . . . . ?
 O41 C21 C20 C19 -1.0(14) . . . . ?
 O41 C21 C20 C2 175.4(8) . . . . ?
 O40 C4 C3 C2 160.1(8) . . . . ?
 O40 C4 C3 C33 -14.4(12) . . . . ?
 N5 C4 C3 C2 -18.4(10) . . . . ?
 N5 C4 C3 C33 167.1(7) . . . . ?
 N5 C19 C18 C17 133.3(6) . . . . ?
 N5 C19 C18 C13 -46.5(8) . . . . ?
 N5 C19 C20 C21 143.2(8) . . . . ?
 N5 C19 C20 C2 -32.8(11) . . . . ?
 N5 C6 C11 O12 -4.5(8) . . . . ?
 N5 C6 C11 C10 178.0(7) . . . . ?
 C21 O22 C1 C2 1.1(8) . . . . ?
 C21 O22 C1 C23 138.8(6) . . . . ?
 C21 O22 C1 C23A 111.1(7) . . . . ?
 C21 C20 C2 C3 -170.9(7) . . . . ?
 C21 C20 C2 C1 4.1(9) . . . . ?
 C4 N5 C19 C18 -88.6(8) . . . . ?
 C4 N5 C19 C20 35.8(10) . . . . ?
 C4 N5 C6 C7 -62.9(8) . . . . ?
 C4 N5 C6 C11 119.0(7) . . . . ?
 C4 C3 C2 C20 21.6(11) . . . . ?
 C4 C3 C2 C1 -152.1(9) . . . . ?
 C4 C3 C33 C34 -175.4(8) . . . . ?
 C19 N5 C4 O40 170.0(8) . . . . ?
 C19 N5 C4 C3 -11.5(11) . . . . ?
 C19 N5 C6 C7 123.8(6) . . . . ?
 C19 N5 C6 C11 -54.3(8) . . . . ?
 C19 C18 C17 C16 -179.9(6) . . . . ?
 C19 C18 C13 O12 -2.7(8) . . . . ?
 C19 C18 C13 C14 179.9(6) . . . . ?
 C19 C20 C2 C3 5.7(12) . . . . ?
 C19 C20 C2 C1 -179.3(7) . . . . ?
 C18 C19 C20 C21 -93.4(10) . . . . ?
 C18 C19 C20 C2 90.6(8) . . . . ?
 C18 C17 C16 C15 0.0 . . . . ?
 C17 C18 C13 O12 177.4(7) . . . . ?
 C17 C18 C13 C14 0.0 . . . . ?
 C17 C16 C15 C14 0.0 . . . . ?
 C16 C15 C14 C13 0.0 . . . . ?
 C15 C14 C13 O12 -177.8(6) . . . . ?
 C15 C14 C13 C18 0.0 . . . . ?
 C13 O12 C11 C6 18.6(12) . . . . ?
 C13 O12 C11 C10 -163.8(7) . . . . ?
 C13 C18 C17 C16 0.0 . . . . ?
 C39 C34 C33 C3 52.3(14) . . . . ?
 C39 C34 C35 C36 -2.3(17) . . . . ?
 C20 C19 C18 C17 10.9(8) . . . . ?
 C20 C19 C18 C13 -169.0(5) . . . . ?
 C20 C2 C1 O22 -3.2(9) . . . . ?
 C20 C2 C1 C23 -127.8(9) . . . . ?
 C20 C2 C1 C23A -115.7(10) . . . . ?
 C3 C2 C1 O22 171.2(8) . . . . ?
 C3 C2 C1 C23 46.6(15) . . . . ?
 C3 C2 C1 C23A 58.7(13) . . . . ?
 C2 C3 C33 C34 10.9(14) . . . . ?
 C2 C1 C23 C32 -145.9(8) . . . . ?
 C2 C1 C23 C24 38.7(12) . . . . ?
 C2 C1 C23A C32A 27.3(12) . . . . ?
 C2 C1 C23A C24A -162.8(9) . . . . ?
 C34 C39 C38 C37 2.5(15) . . . . ?
 C34 C35 C36 C37 2(2) . . . . ?
 C33 C3 C2 C20 -164.7(8) . . . . ?
 C33 C3 C2 C1 21.6(15) . . . . ?
 C33 C34 C35 C36 178.5(11) . . . . ?
 C38 C39 C34 C33 179.3(9) . . . . ?
 C38 C39 C34 C35 0.1(15) . . . . ?
 C38 C37 C36 C35 1(2) . . . . ?
 C1 O22 C21 O41 -177.8(7) . . . . ?
 C1 O22 C21 C20 1.2(8) . . . . ?
 C1 C23 C32 C31 -175.6(7) . . . . ?
 C1 C23 C24 C29 175.2(8) . . . . ?
 C1 C23 C24 C25 -4.8(8) . . . . ?
 C1 C23A C32A C31A 169.7(16) . . . . ?
 C1 C23A C24A C29A -170.1(16) . . . . ?
 C1 C23A C24A C25A 9.9(16) . . . . ?
 C35 C34 C33 C3 -128.5(11) . . . . ?
 C36 C37 C38 C39 -2.9(17) . . . . ?
 C23 C32 C31 C30 0.0 . . . . ?
 C23 C24 C25 C26 180.0 . . . . ?
 C32 C23 C24 C29 0.0 . . . . ?
 C32 C23 C24 C25 180.0 . . . . ?
 C32 C31 C30 C29 0.0 . . . . ?
 C31 C30 C29 C24 0.0 . . . . ?
 C31 C30 C29 C28 180.0 . . . . ?
 C30 C29 C24 C23 0.0 . . . . ?
 C30 C29 C24 C25 180.0 . . . . ?
 C30 C29 C28 C27 180.0 . . . . ?
 C29 C24 C25 C26 0.0 . . . . ?
 C24 C23 C32 C31 0.0 . . . . ?
 C24 C29 C28 C27 0.0 . . . . ?
 C24 C25 C26 C27 0.0 . . . . ?
 C25 C26 C27 C28 0.0 . . . . ?
 C26 C27 C28 C29 0.0 . . . . ?
 C28 C29 C24 C23 180.0 . . . . ?
 C28 C29 C24 C25 0.0 . . . . ?
 C9 C8 C7 C6 0.0 . . . . ?
 C8 C9 C10 C11 0.0 . . . . ?
 C8 C7 C6 N5 -178.0(6) . . . . ?
 C8 C7 C6 C11 0.0 . . . . ?
 C7 C6 C11 O12 177.4(7) . . . . ?
 C7 C6 C11 C10 0.0 . . . . ?
 C6 N5 C4 O40 -2.7(12) . . . . ?
 C6 N5 C4 C3 175.8(7) . . . . ?
 C6 N5 C19 C18 84.5(8) . . . . ?
 C6 N5 C19 C20 -151.1(7) . . . . ?
 C6 C11 C10 C9 0.0 . . . . ?
 C11 O12 C13 C18 8.9(12) . . . . ?
 C11 O12 C13 C14 -173.5(7) . . . . ?
 C10 C9 C8 C7 0.0 . . . . ?
 C23A C32A C31A C30A 0.0 . . . . ?
 C23A C24A C25A C26A 180.0 . . . . ?
 C32A C23A C24A C29A 0.0 . . . . ?
 C32A C23A C24A C25A 180.0 . . . . ?
 C32A C31A C30A C29A 0.0 . . . . ?
 C31A C30A C29A C24A 0.0 . . . . ?
 C31A C30A C29A C28A 180.0 . . . . ?
 C30A C29A C24A C23A 0.0 . . . . ?
 C30A C29A C24A C25A 180.0 . . . . ?
 C30A C29A C28A C27A 180.0 . . . . ?
 C29A C24A C25A C26A 0.0 . . . . ?
 C24A C23A C32A C31A 0.0 . . . . ?
 C24A C29A C28A C27A 0.0 . . . . ?
 C24A C25A C26A C27A 0.0 . . . . ?
 C25A C26A C27A C28A 0.0 . . . . ?
 C26A C27A C28A C29A 0.0 . . . . ?
 C28A C29A C24A C23A 180.0 . . . . ?
 C28A C29A C24A C25A 0.0 . . . . ?

_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  1.891
_oxdiff_exptl_absorpt_empirical_full_min  0.252
# start Validation Reply Form
_vrf_PLAT340_hkm-20231019_auto
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.011 Ang.  
RESPONSE: The structure is badly disordered in both the framework and 
the guest molecules, which causes the low bond precision on C-C bonds.
;
# end Validation Reply Form

