# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_437
_database_code_depnum_ccdc_archive 'CCDC 1826874'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2018-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 O3'
_chemical_formula_sum            'C29 H26 O3'
_chemical_formula_weight         422.50
_chemical_absolute_configuration unk
_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 0.0033 0.0016 '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 0.0106 0.0060 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.1406(8)
_cell_length_b                   12.8442(6)
_cell_length_c                   10.0734(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.501(4)
_cell_angle_gamma                90
_cell_volume                     2070.48(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3329
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1650
_cell_measurement_theta_min      4.3900
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78945
_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            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5224
_diffrn_reflns_point_group_measured_fraction_full 0.703
_diffrn_reflns_point_group_measured_fraction_max 0.564
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.490
_diffrn_reflns_theta_min         3.772
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  79.00   1.00    3.01    --   11.74  37.00  90.00   82
  2  ω     -1.00  25.00   1.00    3.01    --  -11.51 -99.00  30.00   26
  3  ω     18.00  62.00   1.00    3.01    --  -11.51  37.00-180.00   44
  4  ω     52.00 100.00   1.00    3.01    --   11.74 178.00  30.00   48
;
_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      0.0162728000
_diffrn_orient_matrix_UB_12      0.0512694000
_diffrn_orient_matrix_UB_13      -0.0003118000
_diffrn_orient_matrix_UB_21      0.0410274000
_diffrn_orient_matrix_UB_22      -0.0202778000
_diffrn_orient_matrix_UB_23      0.0031305000
_diffrn_orient_matrix_UB_31      -0.0041103000
_diffrn_orient_matrix_UB_32      -0.0011835000
_diffrn_orient_matrix_UB_33      -0.0710604000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.319
_reflns_Friedel_fraction_full    0.409
_reflns_Friedel_fraction_max     0.273
_reflns_number_gt                3140
_reflns_number_total             3244
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 (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         0.241
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 748 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3244
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.063
_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)+(0.0470P)²+0.7185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C12(H12), C11(H11), C18(H18), C20(H20), C10(H10),
 C17(H17), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4), C29(H29), C6(H6), C28(H28), C25(H25), C27(H27),
 C26(H26)
;
_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
O2 O -0.56642(10) -0.54044(12) -0.41950(15) 0.0168(3) Uani 1 1 d . . . . .
O1 O -0.40909(11) -0.45429(13) -0.69144(16) 0.0228(4) Uani 1 1 d . . . . .
O3 O -0.65907(10) -0.72953(14) -0.58821(17) 0.0240(4) Uani 1 1 d . . . . .
C24 C -0.64648(14) -0.85286(18) -0.4127(2) 0.0164(4) Uani 1 1 d . . . . .
C3 C -0.49091(15) -0.29662(18) -0.5536(2) 0.0195(5) Uani 1 1 d . . . . .
H3 H -0.455226 -0.273008 -0.612473 0.023 Uiso 1 1 calc R . . . .
C1 C -0.45476(14) -0.48070(18) -0.6084(2) 0.0163(4) Uani 1 1 d . . . . .
C7 C -0.55373(14) -0.43650(18) -0.4447(2) 0.0174(4) Uani 1 1 d . . . . .
C23 C -0.61652(14) -0.76493(17) -0.4905(2) 0.0160(4) Uani 1 1 d . . . . .
C5 C -0.58637(14) -0.26077(19) -0.3944(2) 0.0208(5) Uani 1 1 d . . . . .
H5 H -0.614866 -0.212757 -0.348138 0.025 Uiso 1 1 calc R . . . .
C8 C -0.52171(13) -0.60907(17) -0.4823(2) 0.0156(4) Uani 1 1 d . . . . .
C4 C -0.53364(15) -0.22569(19) -0.4855(2) 0.0220(5) Uani 1 1 d . . . . .
H4 H -0.527576 -0.154726 -0.499847 0.026 Uiso 1 1 calc R . . . .
C2 C -0.50057(14) -0.40409(18) -0.5351(2) 0.0160(4) Uani 1 1 d . . . . .
C9 C -0.46847(13) -0.58745(17) -0.5701(2) 0.0143(4) Uani 1 1 d . . . . .
C29 C -0.73087(14) -0.88001(18) -0.4372(2) 0.0183(5) Uani 1 1 d . . . . .
H29 H -0.765914 -0.845865 -0.503895 0.022 Uiso 1 1 calc R . . . .
C6 C -0.59624(14) -0.36593(19) -0.3730(2) 0.0191(5) Uani 1 1 d . . . . .
H6 H -0.630580 -0.389259 -0.311879 0.023 Uiso 1 1 calc R . . . .
C13 C -0.33219(13) -0.68813(18) -0.5581(2) 0.0163(4) Uani 1 1 d . . . . .
H13 H -0.302145 -0.623299 -0.570585 0.020 Uiso 1 1 calc R . . . .
C16 C -0.32513(13) -0.87611(17) -0.5225(2) 0.0156(4) Uani 1 1 d . . . . .
H16 H -0.279275 -0.903881 -0.459040 0.019 Uiso 1 1 calc R . . . .
C12 C -0.52836(13) -0.72211(18) -0.4479(2) 0.0158(5) Uani 1 1 d . . . . .
H12 H -0.511778 -0.733071 -0.351828 0.019 Uiso 1 1 calc R . . . .
C28 C -0.76266(16) -0.9574(2) -0.3627(2) 0.0230(5) Uani 1 1 d . . . . .
H28 H -0.819179 -0.973970 -0.378240 0.028 Uiso 1 1 calc R . . . .
C25 C -0.59422(16) -0.90682(19) -0.3142(2) 0.0231(5) Uani 1 1 d . . . . .
H25 H -0.537863 -0.889605 -0.297169 0.028 Uiso 1 1 calc R . . . .
C11 C -0.46389(14) -0.77433(17) -0.5305(2) 0.0151(4) Uani 1 1 d . . . . .
H11 H -0.490598 -0.828000 -0.590701 0.018 Uiso 1 1 calc R . . . .
C15 C -0.33523(14) -0.71708(18) -0.4094(2) 0.0173(4) Uani 1 1 d . . . . .
H15A H -0.280352 -0.730343 -0.360737 0.021 Uiso 1 1 calc R . . . .
H15B H -0.364816 -0.666030 -0.362467 0.021 Uiso 1 1 calc R . . . .
C18 C -0.30494(15) -0.82894(18) -0.7504(2) 0.0184(5) Uani 1 1 d . . . . .
H18 H -0.307127 -0.775936 -0.820792 0.022 Uiso 1 1 calc R . . . .
C20 C -0.35150(15) -0.95975(18) -0.6285(2) 0.0176(4) Uani 1 1 d . . . . .
H20 H -0.390389 -1.012183 -0.602306 0.021 Uiso 1 1 calc R . . . .
C19 C -0.38359(14) -0.89754(18) -0.7551(2) 0.0179(5) Uani 1 1 d . . . . .
H19A H -0.433517 -0.857683 -0.745643 0.022 Uiso 1 1 calc R . . . .
H19B H -0.392643 -0.940709 -0.834723 0.022 Uiso 1 1 calc R . . . .
C27 C -0.71049(18) -1.0102(2) -0.2650(2) 0.0267(5) Uani 1 1 d . . . . .
H27 H -0.732203 -1.062038 -0.215086 0.032 Uiso 1 1 calc R . . . .
C10 C -0.42638(14) -0.68412(17) -0.6119(2) 0.0146(4) Uani 1 1 d . . . . .
H10 H -0.436841 -0.695571 -0.708867 0.017 Uiso 1 1 calc R . . . .
C21 C -0.26909(15) -1.00391(19) -0.6700(2) 0.0210(5) Uani 1 1 d . . . . .
H21A H -0.279275 -1.067387 -0.721698 0.025 Uiso 1 1 calc R . . . .
H21B H -0.228635 -1.017984 -0.592075 0.025 Uiso 1 1 calc R . . . .
C17 C -0.28952(14) -0.78658(17) -0.6059(2) 0.0155(4) Uani 1 1 d . . . . .
H17 H -0.229135 -0.781128 -0.578616 0.019 Uiso 1 1 calc R . . . .
C14 C -0.38621(13) -0.81755(18) -0.4428(2) 0.0156(4) Uani 1 1 d . . . . .
H14 H -0.399195 -0.855318 -0.363513 0.019 Uiso 1 1 calc R . . . .
C26 C -0.62623(17) -0.9863(2) -0.2415(3) 0.0280(6) Uani 1 1 d . . . . .
H26 H -0.591122 -1.023000 -0.177462 0.034 Uiso 1 1 calc R . . . .
C22 C -0.23837(15) -0.9144(2) -0.7569(2) 0.0215(5) Uani 1 1 d . . . . .
H22A H -0.183365 -0.890062 -0.719510 0.026 Uiso 1 1 calc R . . . .
H22B H -0.236625 -0.937186 -0.848305 0.026 Uiso 1 1 calc R . . . .


_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
O2 C7 1.379(3) . ?
O2 C8 1.348(3) . ?
O1 C1 1.233(3) . ?
O3 C23 1.213(3) . ?
C24 C23 1.491(3) . ?
C24 C29 1.396(3) . ?
C24 C25 1.399(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C3 C2 1.404(3) . ?
C1 C2 1.484(3) . ?
C1 C9 1.449(3) . ?
C7 C2 1.394(3) . ?
C7 C6 1.394(3) . ?
C23 C12 1.533(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.405(3) . ?
C5 C6 1.380(4) . ?
C8 C9 1.341(3) . ?
C8 C12 1.500(3) . ?
C4 H4 0.9300 . ?
C9 C10 1.502(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.383(3) . ?
C6 H6 0.9300 . ?
C13 H13 0.9800 . ?
C13 C15 1.550(3) . ?
C13 C10 1.547(3) . ?
C13 C17 1.547(3) . ?
C16 H16 0.9800 . ?
C16 C20 1.535(3) . ?
C16 C17 1.576(3) . ?
C16 C14 1.546(3) . ?
C12 H12 0.9800 . ?
C12 C11 1.566(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.386(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(3) . ?
C11 H11 0.9800 . ?
C11 C10 1.585(3) . ?
C11 C14 1.540(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.544(3) . ?
C18 H18 0.9800 . ?
C18 C19 1.541(3) . ?
C18 C17 1.544(3) . ?
C18 C22 1.544(3) . ?
C20 H20 0.9800 . ?
C20 C19 1.537(3) . ?
C20 C21 1.553(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C26 1.384(4) . ?
C10 H10 0.9800 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.564(3) . ?
C17 H17 0.9800 . ?
C14 H14 0.9800 . ?
C26 H26 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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
C8 O2 C7 116.44(17) . . ?
C29 C24 C23 118.2(2) . . ?
C29 C24 C25 119.0(2) . . ?
C25 C24 C23 122.7(2) . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
O1 C1 C2 122.4(2) . . ?
O1 C1 C9 124.5(2) . . ?
C9 C1 C2 113.07(19) . . ?
O2 C7 C2 121.9(2) . . ?
O2 C7 C6 116.0(2) . . ?
C2 C7 C6 122.1(2) . . ?
O3 C23 C24 121.5(2) . . ?
O3 C23 C12 119.9(2) . . ?
C24 C23 C12 118.54(18) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.5(2) . . ?
O2 C8 C12 117.78(19) . . ?
C9 C8 O2 127.1(2) . . ?
C9 C8 C12 115.1(2) . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C3 C2 C1 121.0(2) . . ?
C7 C2 C3 117.9(2) . . ?
C7 C2 C1 121.1(2) . . ?
C1 C9 C10 128.1(2) . . ?
C8 C9 C1 120.3(2) . . ?
C8 C9 C10 111.49(19) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
C7 C6 H6 120.6 . . ?
C5 C6 C7 118.7(2) . . ?
C5 C6 H6 120.6 . . ?
C15 C13 H13 114.0 . . ?
C10 C13 H13 114.0 . . ?
C10 C13 C15 101.14(17) . . ?
C17 C13 H13 114.0 . . ?
C17 C13 C15 100.15(17) . . ?
C17 C13 C10 112.04(17) . . ?
C20 C16 H16 108.4 . . ?
C20 C16 C17 103.15(16) . . ?
C20 C16 C14 124.34(18) . . ?
C17 C16 H16 108.4 . . ?
C14 C16 H16 108.4 . . ?
C14 C16 C17 102.91(17) . . ?
C23 C12 H12 110.4 . . ?
C23 C12 C11 110.77(18) . . ?
C8 C12 C23 111.99(18) . . ?
C8 C12 H12 110.4 . . ?
C8 C12 C11 102.68(18) . . ?
C11 C12 H12 110.4 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C12 C11 H11 111.2 . . ?
C12 C11 C10 106.69(17) . . ?
C10 C11 H11 111.2 . . ?
C14 C11 C12 113.40(17) . . ?
C14 C11 H11 111.2 . . ?
C14 C11 C10 102.89(16) . . ?
C13 C15 H15A 112.9 . . ?
C13 C15 H15B 112.9 . . ?
H15A C15 H15B 110.3 . . ?
C14 C15 C13 94.23(16) . . ?
C14 C15 H15A 112.9 . . ?
C14 C15 H15B 112.9 . . ?
C19 C18 H18 115.0 . . ?
C19 C18 C17 105.14(18) . . ?
C19 C18 C22 99.61(18) . . ?
C17 C18 H18 115.0 . . ?
C22 C18 H18 115.0 . . ?
C22 C18 C17 105.25(18) . . ?
C16 C20 H20 115.0 . . ?
C16 C20 C19 104.25(18) . . ?
C16 C20 C21 105.85(19) . . ?
C19 C20 H20 115.0 . . ?
C19 C20 C21 100.05(18) . . ?
C21 C20 H20 115.0 . . ?
C18 C19 H19A 112.8 . . ?
C18 C19 H19B 112.8 . . ?
C20 C19 C18 94.87(17) . . ?
C20 C19 H19A 112.8 . . ?
C20 C19 H19B 112.8 . . ?
H19A C19 H19B 110.2 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C9 C10 C13 112.89(18) . . ?
C9 C10 C11 104.00(16) . . ?
C9 C10 H10 112.2 . . ?
C13 C10 C11 102.62(17) . . ?
C13 C10 H10 112.2 . . ?
C11 C10 H10 112.2 . . ?
C20 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
C20 C21 C22 103.15(18) . . ?
H21A C21 H21B 109.1 . . ?
C22 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
C13 C17 C16 102.86(17) . . ?
C13 C17 H17 108.7 . . ?
C16 C17 H17 108.7 . . ?
C18 C17 C13 123.94(18) . . ?
C18 C17 C16 102.72(17) . . ?
C18 C17 H17 108.7 . . ?
C16 C14 H14 113.7 . . ?
C11 C14 C16 113.81(17) . . ?
C11 C14 C15 101.21(17) . . ?
C11 C14 H14 113.7 . . ?
C15 C14 C16 99.31(17) . . ?
C15 C14 H14 113.7 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C18 C22 C21 103.05(18) . . ?
C18 C22 H22A 111.2 . . ?
C18 C22 H22B 111.2 . . ?
C21 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?

_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 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.848
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c-18
_database_code_depnum_ccdc_archive 'CCDC 1826876'
loop_
_audit_author_name
_audit_author_address
'Wen-Yong Han'
;Zunyi Medical University
China
;
_audit_update_record             
;
2018-03-28 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2017-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 O5'
_chemical_formula_sum            'C30 H26 O5'
_chemical_formula_weight         466.51
_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      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                   14.3416(4)
_cell_length_b                   11.0113(3)
_cell_length_c                   14.5008(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.056(3)
_cell_angle_gamma                90
_cell_volume                     2211.35(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8317
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.9510
_cell_measurement_theta_min      5.0930
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80181
_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    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14548
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.679
_diffrn_reflns_theta_min         3.862
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  32.00   1.00    1.00    --  -41.11  57.00  30.00   67
  2  ω     14.00  61.00   1.00    1.00    --   41.11  57.00   0.00   47
  3  ω     87.00 112.00   1.00    1.00    --   41.11  57.00   0.00   25
  4  ω     49.00 129.00   1.00    5.00    --  106.95 -30.00 120.00   80
  5  ω     85.00 146.00   1.00    5.00    --  106.95  30.00  60.00   61
  6  ω     90.00 130.00   1.00    5.00    --  106.95 -45.00-120.00   40
  7  ω     87.00 118.00   1.00    5.00    --  106.95-125.00   0.00   31
  8  ω     78.00 106.00   1.00    5.00    --  106.95 -94.00  60.00   28
  9  ω     41.00  90.00   1.00    5.00    --  106.95 -77.00   0.00   49
 10  ω     38.00 120.00   1.00    5.00    --  106.95 -61.00  30.00   82
 11  ω     37.00  90.00   1.00    1.00    --   41.11-125.00  90.00   53
 12  ω     25.00 156.00   1.00    5.00    --  106.95 -15.00  30.00  131
 13  ω     40.00 118.00   1.00    5.00    --  106.95-125.00-150.00   78
 14  ω     43.00 126.00   1.00    5.00    --  106.95 -30.00-150.00   83
 15  ω     38.00 130.00   1.00    5.00    --  106.95 -77.00-150.00   92
 16  ω    -74.00  30.00   1.00    1.00    --  -41.11  77.00-120.00  104
 17  ω   -116.00 -19.00   1.00    1.00    --  -41.11 -37.00  90.00   97
;
_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      -0.0823585000
_diffrn_orient_matrix_UB_12      -0.0160812000
_diffrn_orient_matrix_UB_13      -0.0915717000
_diffrn_orient_matrix_UB_21      -0.0007348000
_diffrn_orient_matrix_UB_22      -0.1376946000
_diffrn_orient_matrix_UB_23      0.0186508000
_diffrn_orient_matrix_UB_31      -0.0748307000
_diffrn_orient_matrix_UB_32      0.0188878000
_diffrn_orient_matrix_UB_33      0.0580145000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3940
_reflns_number_total             4387
_reflns_odcompleteness_completeness 99.95
_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 (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         0.283
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.046
_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)+(0.0726P)²+0.7133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11), C9(H9), C16(H16), C15(H15), C19(H19), C14(H14), C17(H17),
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C21(H21A,H21B), C13(H13A,H13B), C20(H20A,H20B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C24(H24), C5(H5), C2(H2), C25(H25), C4(H4), C3(H3)
;
_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
O2 O 0.16879(7) 0.58317(9) 0.52124(7) 0.0277(2) Uani 1 1 d . . . . .
O1 O 0.38842(8) 0.41064(9) 0.43683(8) 0.0319(3) Uani 1 1 d . . . . .
O3 O 0.33291(8) 0.83452(11) 0.62547(8) 0.0357(3) Uani 1 1 d . . . . .
O4 O 0.13662(8) 1.06848(12) 0.81544(8) 0.0373(3) Uani 1 1 d . . . . .
O5 O -0.02397(8) 1.05379(12) 0.73259(8) 0.0381(3) Uani 1 1 d . . . . .
C23 C 0.17081(10) 0.87863(12) 0.61745(10) 0.0245(3) Uani 1 1 d . . . . .
C10 C 0.30756(10) 0.80936(12) 0.42626(10) 0.0232(3) Uani 1 1 d . . . . .
H10 H 0.354408 0.866697 0.464168 0.028 Uiso 1 1 calc R . . . .
C7 C 0.23262(10) 0.64200(13) 0.48282(9) 0.0240(3) Uani 1 1 d . . . . .
C11 C 0.22717(10) 0.77784(13) 0.47683(10) 0.0242(3) Uani 1 1 d . . . . .
H11 H 0.163700 0.804551 0.438583 0.029 Uiso 1 1 calc R . . . .
C27 C 0.12738(11) 0.99575(13) 0.73685(10) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.25450(11) 0.39769(13) 0.50485(10) 0.0277(3) Uani 1 1 d . . . . .
C8 C 0.30405(10) 0.59183(12) 0.45123(10) 0.0233(3) Uani 1 1 d . . . . .
C30 C 0.32267(10) 0.46247(13) 0.46069(10) 0.0254(3) Uani 1 1 d . . . . .
C28 C 0.19882(10) 0.94311(13) 0.70439(10) 0.0257(3) Uani 1 1 d . . . . .
H28 H 0.263326 0.949434 0.738121 0.031 Uiso 1 1 calc R . . . .
C26 C 0.03109(11) 0.98685(14) 0.68776(11) 0.0285(3) Uani 1 1 d . . . . .
C6 C 0.18137(11) 0.45930(14) 0.53222(10) 0.0283(3) Uani 1 1 d . . . . .
C9 C 0.35762(10) 0.68624(12) 0.41058(10) 0.0227(3) Uani 1 1 d . . . . .
H9 H 0.426947 0.686180 0.441927 0.027 Uiso 1 1 calc R . . . .
C16 C 0.34470(10) 0.89710(13) 0.27548(10) 0.0256(3) Uani 1 1 d . . . . .
H16 H 0.313165 0.931538 0.212816 0.031 Uiso 1 1 calc R . . . .
C15 C 0.39438(10) 0.77451(13) 0.26006(10) 0.0258(3) Uani 1 1 d . . . . .
H15 H 0.383662 0.760655 0.191334 0.031 Uiso 1 1 calc R . . . .
C19 C 0.50244(10) 0.80038(13) 0.30370(11) 0.0276(3) Uani 1 1 d . . . . .
H19 H 0.543061 0.728240 0.321984 0.033 Uiso 1 1 calc R . . . .
C18 C 0.50459(10) 0.89096(13) 0.38521(10) 0.0269(3) Uani 1 1 d . . . . .
H18A H 0.482440 0.855370 0.436930 0.032 Uiso 1 1 calc R . . . .
H18B H 0.567517 0.928004 0.409855 0.032 Uiso 1 1 calc R . . . .
C22 C 0.24928(10) 0.83051(13) 0.57865(10) 0.0258(3) Uani 1 1 d . . . . .
C14 C 0.33685(10) 0.67866(13) 0.30056(10) 0.0252(3) Uani 1 1 d . . . . .
H14 H 0.340614 0.596330 0.276114 0.030 Uiso 1 1 calc R . . . .
C24 C 0.07356(11) 0.86727(14) 0.57031(11) 0.0303(3) Uani 1 1 d . . . . .
H24 H 0.056119 0.822713 0.513956 0.036 Uiso 1 1 calc R . . . .
C17 C 0.43049(10) 0.97865(13) 0.32371(10) 0.0265(3) Uani 1 1 d . . . . .
H17 H 0.414269 1.049271 0.357636 0.032 Uiso 1 1 calc R . . . .
C5 C 0.11761(12) 0.40011(15) 0.57514(11) 0.0342(3) Uani 1 1 d . . . . .
H5 H 0.067590 0.442261 0.590692 0.041 Uiso 1 1 calc R . . . .
C12 C 0.26584(10) 0.85627(13) 0.32388(10) 0.0261(3) Uani 1 1 d . . . . .
H12 H 0.213108 0.914808 0.317732 0.031 Uiso 1 1 calc R . . . .
C21 C 0.48166(11) 1.00815(14) 0.24455(11) 0.0302(3) Uani 1 1 d . . . . .
H21A H 0.528134 1.073289 0.264132 0.036 Uiso 1 1 calc R . . . .
H21B H 0.435346 1.031093 0.185596 0.036 Uiso 1 1 calc R . . . .
C13 C 0.23513(10) 0.73610(14) 0.26933(10) 0.0278(3) Uani 1 1 d . . . . .
H13A H 0.212824 0.747484 0.200783 0.033 Uiso 1 1 calc R . . . .
H13B H 0.187459 0.691562 0.292552 0.033 Uiso 1 1 calc R . . . .
C2 C 0.26406(12) 0.27263(14) 0.52292(11) 0.0340(3) Uani 1 1 d . . . . .
H2 H 0.311721 0.229099 0.504365 0.041 Uiso 1 1 calc R . . . .
C25 C 0.00138(11) 0.92082(16) 0.60518(11) 0.0335(3) Uani 1 1 d . . . . .
H25 H -0.063665 0.912152 0.573936 0.040 Uiso 1 1 calc R . . . .
C20 C 0.53299(11) 0.88627(14) 0.23253(11) 0.0319(3) Uani 1 1 d . . . . .
H20A H 0.511097 0.855967 0.167679 0.038 Uiso 1 1 calc R . . . .
H20B H 0.602556 0.896267 0.248693 0.038 Uiso 1 1 calc R . . . .
C4 C 0.13046(13) 0.27745(16) 0.59401(12) 0.0388(4) Uani 1 1 d . . . . .
H4 H 0.089915 0.237009 0.624464 0.047 Uiso 1 1 calc R . . . .
C3 C 0.20344(14) 0.21369(15) 0.56793(12) 0.0402(4) Uani 1 1 d . . . . .
H3 H 0.211311 0.131069 0.580929 0.048 Uiso 1 1 calc R . . . .
C29 C 0.03985(12) 1.09093(17) 0.82150(12) 0.0371(4) Uani 1 1 d . . . . .
H29A H 0.026680 1.045029 0.873807 0.044 Uiso 1 1 calc R . . . .
H29B H 0.031115 1.176561 0.832542 0.044 Uiso 1 1 calc R . . . .


_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
O2 C7 1.3540(17) . ?
O2 C6 1.3796(18) . ?
O1 C30 1.2264(18) . ?
O3 C22 1.2160(18) . ?
O4 C27 1.3708(18) . ?
O4 C29 1.4346(19) . ?
O5 C26 1.3624(18) . ?
O5 C29 1.433(2) . ?
C23 C28 1.411(2) . ?
C23 C22 1.481(2) . ?
C23 C24 1.390(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.5576(18) . ?
C10 C9 1.5780(18) . ?
C10 C12 1.5387(19) . ?
C7 C11 1.499(2) . ?
C7 C8 1.345(2) . ?
C11 H11 0.9800 . ?
C11 C22 1.5406(19) . ?
C27 C28 1.363(2) . ?
C27 C26 1.383(2) . ?
C1 C30 1.483(2) . ?
C1 C6 1.391(2) . ?
C1 C2 1.402(2) . ?
C8 C30 1.4492(19) . ?
C8 C9 1.5012(19) . ?
C28 H28 0.9300 . ?
C26 C25 1.371(2) . ?
C6 C5 1.394(2) . ?
C9 H9 0.9800 . ?
C9 C14 1.5473(18) . ?
C16 H16 0.9800 . ?
C16 C15 1.569(2) . ?
C16 C17 1.5370(19) . ?
C16 C12 1.5447(19) . ?
C15 H15 0.9800 . ?
C15 C19 1.541(2) . ?
C15 C14 1.5465(19) . ?
C19 H19 0.9800 . ?
C19 C18 1.541(2) . ?
C19 C20 1.545(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.538(2) . ?
C14 H14 0.9800 . ?
C14 C13 1.546(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(2) . ?
C17 H17 0.9800 . ?
C17 C21 1.549(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(2) . ?
C12 H12 0.9800 . ?
C12 C13 1.546(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.562(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C3 1.378(2) . ?
C25 H25 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.392(3) . ?
C3 H3 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?

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
C7 O2 C6 116.00(11) . . ?
C27 O4 C29 105.39(12) . . ?
C26 O5 C29 105.65(12) . . ?
C28 C23 C22 116.84(12) . . ?
C24 C23 C28 120.05(13) . . ?
C24 C23 C22 123.05(13) . . ?
C11 C10 H10 111.3 . . ?
C11 C10 C9 107.25(11) . . ?
C9 C10 H10 111.3 . . ?
C12 C10 H10 111.3 . . ?
C12 C10 C11 112.28(11) . . ?
C12 C10 C9 103.11(11) . . ?
O2 C7 C11 118.07(12) . . ?
C8 C7 O2 126.87(13) . . ?
C8 C7 C11 115.03(12) . . ?
C10 C11 H11 111.0 . . ?
C7 C11 C10 102.46(11) . . ?
C7 C11 H11 111.0 . . ?
C7 C11 C22 108.99(11) . . ?
C22 C11 C10 111.97(11) . . ?
C22 C11 H11 111.0 . . ?
O4 C27 C26 109.71(13) . . ?
C28 C27 O4 128.06(13) . . ?
C28 C27 C26 122.12(14) . . ?
C6 C1 C30 121.28(13) . . ?
C6 C1 C2 118.06(14) . . ?
C2 C1 C30 120.64(14) . . ?
C7 C8 C30 120.63(13) . . ?
C7 C8 C9 111.23(12) . . ?
C30 C8 C9 128.12(13) . . ?
O1 C30 C1 122.64(13) . . ?
O1 C30 C8 124.54(13) . . ?
C8 C30 C1 112.81(12) . . ?
C23 C28 H28 121.4 . . ?
C27 C28 C23 117.22(13) . . ?
C27 C28 H28 121.4 . . ?
O5 C26 C27 109.94(13) . . ?
O5 C26 C25 128.07(14) . . ?
C25 C26 C27 121.97(14) . . ?
O2 C6 C1 122.35(13) . . ?
O2 C6 C5 115.61(14) . . ?
C1 C6 C5 122.01(14) . . ?
C10 C9 H9 112.2 . . ?
C8 C9 C10 103.89(11) . . ?
C8 C9 H9 112.2 . . ?
C8 C9 C14 112.73(11) . . ?
C14 C9 C10 102.82(11) . . ?
C14 C9 H9 112.2 . . ?
C15 C16 H16 108.5 . . ?
C17 C16 H16 108.5 . . ?
C17 C16 C15 103.17(11) . . ?
C17 C16 C12 123.88(12) . . ?
C12 C16 H16 108.5 . . ?
C12 C16 C15 103.15(11) . . ?
C16 C15 H15 108.8 . . ?
C19 C15 C16 103.18(11) . . ?
C19 C15 H15 108.8 . . ?
C19 C15 C14 123.31(12) . . ?
C14 C15 C16 103.07(11) . . ?
C14 C15 H15 108.8 . . ?
C15 C19 H19 115.2 . . ?
C15 C19 C20 105.57(12) . . ?
C18 C19 C15 104.62(11) . . ?
C18 C19 H19 115.2 . . ?
C18 C19 C20 99.41(11) . . ?
C20 C19 H19 115.2 . . ?
C19 C18 H18A 112.7 . . ?
C19 C18 H18B 112.7 . . ?
H18A C18 H18B 110.2 . . ?
C17 C18 C19 95.08(11) . . ?
C17 C18 H18A 112.7 . . ?
C17 C18 H18B 112.7 . . ?
O3 C22 C23 120.77(13) . . ?
O3 C22 C11 118.45(13) . . ?
C23 C22 C11 120.75(12) . . ?
C9 C14 H14 114.1 . . ?
C15 C14 C9 112.09(11) . . ?
C15 C14 H14 114.1 . . ?
C13 C14 C9 101.20(11) . . ?
C13 C14 C15 99.52(11) . . ?
C13 C14 H14 114.1 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.86(14) . . ?
C25 C24 H24 119.1 . . ?
C16 C17 C18 104.36(11) . . ?
C16 C17 H17 115.2 . . ?
C16 C17 C21 105.23(12) . . ?
C18 C17 H17 115.2 . . ?
C18 C17 C21 99.93(11) . . ?
C21 C17 H17 115.2 . . ?
C6 C5 H5 120.8 . . ?
C4 C5 C6 118.45(16) . . ?
C4 C5 H5 120.8 . . ?
C10 C12 C16 112.90(11) . . ?
C10 C12 H12 114.0 . . ?
C10 C12 C13 101.19(11) . . ?
C16 C12 H12 114.0 . . ?
C16 C12 C13 99.30(11) . . ?
C13 C12 H12 114.0 . . ?
C17 C21 H21A 111.1 . . ?
C17 C21 H21B 111.1 . . ?
C17 C21 C20 103.31(11) . . ?
H21A C21 H21B 109.1 . . ?
C20 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
C14 C13 H13A 112.8 . . ?
C14 C13 H13B 112.8 . . ?
C12 C13 C14 94.51(11) . . ?
C12 C13 H13A 112.8 . . ?
C12 C13 H13B 112.8 . . ?
H13A C13 H13B 110.3 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.54(16) . . ?
C3 C2 H2 119.7 . . ?
C26 C25 C24 116.69(14) . . ?
C26 C25 H25 121.7 . . ?
C24 C25 H25 121.7 . . ?
C19 C20 C21 103.17(11) . . ?
C19 C20 H20A 111.1 . . ?
C19 C20 H20B 111.1 . . ?
C21 C20 H20A 111.1 . . ?
C21 C20 H20B 111.1 . . ?
H20A C20 H20B 109.1 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.71(15) . . ?
C3 C4 H4 119.6 . . ?
C2 C3 C4 120.18(15) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
O4 C29 H29A 110.3 . . ?
O4 C29 H29B 110.3 . . ?
O5 C29 O4 107.32(12) . . ?
O5 C29 H29A 110.3 . . ?
O5 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.443
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c-20
_database_code_depnum_ccdc_archive 'CCDC 1826880'
loop_
_audit_author_name
_audit_author_address
'Wen-Yong Han' 'Zunyi Medical University'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2017-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 O3'
_chemical_formula_sum            'C31 H28 O3'
_chemical_formula_weight         448.53
_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 0.0033 0.0016 '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 0.0106 0.0060 '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                   10.7710(5)
_cell_length_b                   12.5336(5)
_cell_length_c                   17.4579(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.903(5)
_cell_angle_gamma                90
_cell_volume                     2255.00(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4739
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1850
_cell_measurement_theta_min      4.0440
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77791
_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    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13506
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.507
_diffrn_reflns_theta_min         3.472
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  13.00   1.00    3.00    --  -11.59 -37.00-180.00   64
  2  ω    -18.00  83.00   1.00    3.00    --   11.74  77.00-180.00  101
  3  ω    -19.00  48.00   1.00    3.00    --   11.74 -99.00 120.00   67
;
_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      0.0354720000
_diffrn_orient_matrix_UB_12      -0.0474901000
_diffrn_orient_matrix_UB_13      -0.0005563000
_diffrn_orient_matrix_UB_21      0.0538524000
_diffrn_orient_matrix_UB_22      0.0307775000
_diffrn_orient_matrix_UB_23      -0.0027177000
_diffrn_orient_matrix_UB_31      0.0239518000
_diffrn_orient_matrix_UB_32      0.0012979000
_diffrn_orient_matrix_UB_33      0.0423825000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4209
_reflns_number_total             5335
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 (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         0.287
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.024
_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)+(0.0443P)²+1.1772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1217
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C11(H11), C17(H17), C12(H12), C15(H15), C18(H18), C16(H16), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C14(H14A,H14B), C25(H25A,H25B), C19(H19A,H19B), C21(H21A,
 H21B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C28(H28), C3(H3), C31(H31), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O2 O 0.46486(11) 0.47671(9) 0.76782(6) 0.0179(2) Uani 1 1 d . . . . .
O1 O 0.63638(11) 0.55548(9) 0.59261(6) 0.0209(3) Uani 1 1 d . . . . .
O3 O 0.48532(11) 0.71535(10) 0.82689(7) 0.0253(3) Uani 1 1 d . . . . .
C9 C 0.58415(15) 0.53134(12) 0.64457(9) 0.0163(3) Uani 1 1 d . . . . .
C1 C 0.63192(15) 0.44345(12) 0.70219(9) 0.0162(3) Uani 1 1 d . . . . .
C8 C 0.47417(15) 0.58723(12) 0.65706(9) 0.0156(3) Uani 1 1 d . . . . .
C6 C 0.57158(15) 0.42055(12) 0.76116(9) 0.0170(3) Uani 1 1 d . . . . .
C7 C 0.42395(15) 0.55846(12) 0.71595(9) 0.0167(3) Uani 1 1 d . . . . .
C27 C 0.28007(16) 0.72469(13) 0.85036(9) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.73853(16) 0.38155(13) 0.70001(9) 0.0193(3) Uani 1 1 d . . . . .
H2 H 0.780468 0.395617 0.661458 0.023 Uiso 1 1 calc R . . . .
C4 C 0.72187(17) 0.28011(13) 0.81313(10) 0.0221(4) Uani 1 1 d . . . . .
H4 H 0.752605 0.225846 0.850120 0.027 Uiso 1 1 calc R . . . .
C5 C 0.61677(16) 0.34006(13) 0.81723(9) 0.0195(3) Uani 1 1 d . . . . .
H5 H 0.576689 0.326939 0.856831 0.023 Uiso 1 1 calc R . . . .
C24 C 0.37104(16) 0.69077(13) 0.80519(9) 0.0177(3) Uani 1 1 d . . . . .
C13 C 0.33281(16) 0.67008(13) 0.52624(9) 0.0179(3) Uani 1 1 d . . . . .
H13 H 0.378689 0.628146 0.495595 0.021 Uiso 1 1 calc R . . . .
C11 C 0.30000(15) 0.71181(12) 0.65674(9) 0.0159(3) Uani 1 1 d . . . . .
H11 H 0.312370 0.784147 0.678970 0.019 Uiso 1 1 calc R . . . .
C26 C 0.15071(16) 0.69209(13) 0.82780(9) 0.0192(3) Uani 1 1 d . . . . .
C23 C 0.19785(16) 0.56081(13) 0.72932(10) 0.0196(3) Uani 1 1 d . . . . .
H23A H 0.158425 0.530757 0.676642 0.024 Uiso 1 1 calc R . . . .
H23B H 0.226775 0.502002 0.766338 0.024 Uiso 1 1 calc R . . . .
C17 C 0.27861(16) 0.77709(12) 0.48679(9) 0.0183(3) Uani 1 1 d . . . . .
H17 H 0.237655 0.765359 0.429482 0.022 Uiso 1 1 calc R . . . .
C12 C 0.40970(15) 0.68559(12) 0.61516(9) 0.0161(3) Uani 1 1 d . . . . .
H12 H 0.471622 0.744604 0.621758 0.019 Uiso 1 1 calc R . . . .
C28 C 0.32819(17) 0.79096(13) 0.91738(10) 0.0218(4) Uani 1 1 d . . . . .
H28 H 0.414018 0.813798 0.931302 0.026 Uiso 1 1 calc R . . . .
C14 C 0.20823(16) 0.61749(13) 0.53364(9) 0.0194(3) Uani 1 1 d . . . . .
H14A H 0.224155 0.549657 0.561542 0.023 Uiso 1 1 calc R . . . .
H14B H 0.142658 0.609407 0.482445 0.023 Uiso 1 1 calc R . . . .
C3 C 0.78279(17) 0.29997(13) 0.75396(10) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.852766 0.258386 0.751025 0.027 Uiso 1 1 calc R . . . .
C31 C 0.07170(17) 0.72521(14) 0.87402(10) 0.0231(4) Uani 1 1 d . . . . .
H31 H -0.014753 0.704029 0.859902 0.028 Uiso 1 1 calc R . . . .
C29 C 0.24881(18) 0.82230(13) 0.96263(10) 0.0248(4) Uani 1 1 d . . . . .
H29 H 0.281099 0.865229 1.007469 0.030 Uiso 1 1 calc R . . . .
C25 C 0.09553(16) 0.62423(14) 0.75458(9) 0.0218(4) Uani 1 1 d . . . . .
H25A H 0.049681 0.669900 0.710583 0.026 Uiso 1 1 calc R . . . .
H25B H 0.032990 0.574954 0.765107 0.026 Uiso 1 1 calc R . . . .
C10 C 0.31667(15) 0.62753(13) 0.72686(9) 0.0168(3) Uani 1 1 d . . . . .
C15 C 0.17655(16) 0.70777(12) 0.58504(9) 0.0180(3) Uani 1 1 d . . . . .
H15 H 0.096596 0.696291 0.599946 0.022 Uiso 1 1 calc R . . . .
C18 C 0.35880(17) 0.88086(13) 0.49795(9) 0.0213(4) Uani 1 1 d . . . . .
H18 H 0.446867 0.872650 0.493410 0.026 Uiso 1 1 calc R . . . .
C16 C 0.17031(16) 0.80404(13) 0.52797(9) 0.0189(3) Uani 1 1 d . . . . .
H16 H 0.085880 0.803271 0.487002 0.023 Uiso 1 1 calc R . . . .
C19 C 0.35127(17) 0.92800(13) 0.57798(10) 0.0219(4) Uani 1 1 d . . . . .
H19A H 0.382302 1.000975 0.586124 0.026 Uiso 1 1 calc R . . . .
H19B H 0.395273 0.884337 0.623691 0.026 Uiso 1 1 calc R . . . .
C20 C 0.20231(17) 0.91989(13) 0.55653(9) 0.0211(4) Uani 1 1 d . . . . .
H20 H 0.165174 0.943106 0.598787 0.025 Uiso 1 1 calc R . . . .
C30 C 0.12045(18) 0.78925(14) 0.94069(10) 0.0257(4) Uani 1 1 d . . . . .
H30 H 0.066571 0.810269 0.970999 0.031 Uiso 1 1 calc R . . . .
C21 C 0.16543(18) 0.98963(14) 0.48031(10) 0.0254(4) Uani 1 1 d . . . . .
H21A H 0.166496 1.064816 0.493660 0.031 Uiso 1 1 calc R . . . .
H21B H 0.080171 0.970976 0.445654 0.031 Uiso 1 1 calc R . . . .
C22 C 0.27370(18) 0.96254(14) 0.43987(10) 0.0260(4) Uani 1 1 d . . . . .
H22A H 0.236837 0.931748 0.387156 0.031 Uiso 1 1 calc R . . . .
H22B H 0.323153 1.025611 0.435149 0.031 Uiso 1 1 calc R . . . .


_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
O2 C6 1.3813(18) . ?
O2 C7 1.3536(18) . ?
O1 C9 1.2359(18) . ?
O3 C24 1.218(2) . ?
C9 C1 1.480(2) . ?
C9 C8 1.446(2) . ?
C1 C6 1.398(2) . ?
C1 C2 1.395(2) . ?
C8 C7 1.343(2) . ?
C8 C12 1.497(2) . ?
C6 C5 1.391(2) . ?
C7 C10 1.500(2) . ?
C27 C24 1.487(2) . ?
C27 C26 1.394(2) . ?
C27 C28 1.405(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(2) . ?
C4 C3 1.398(2) . ?
C5 H5 0.9300 . ?
C24 C10 1.541(2) . ?
C13 H13 0.9800 . ?
C13 C17 1.543(2) . ?
C13 C12 1.545(2) . ?
C13 C14 1.534(2) . ?
C11 H11 0.9800 . ?
C11 C12 1.591(2) . ?
C11 C10 1.587(2) . ?
C11 C15 1.539(2) . ?
C26 C31 1.395(2) . ?
C26 C25 1.506(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C25 1.524(2) . ?
C23 C10 1.540(2) . ?
C17 H17 0.9800 . ?
C17 C18 1.542(2) . ?
C17 C16 1.575(2) . ?
C12 H12 0.9800 . ?
C28 H28 0.9300 . ?
C28 C29 1.379(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.543(2) . ?
C3 H3 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.385(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.554(2) . ?
C18 H18 0.9800 . ?
C18 C19 1.541(2) . ?
C18 C22 1.541(2) . ?
C16 H16 0.9800 . ?
C16 C20 1.541(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.541(2) . ?
C20 H20 0.9800 . ?
C20 C21 1.545(2) . ?
C30 H30 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.566(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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
C7 O2 C6 116.52(12) . . ?
O1 C9 C1 122.59(14) . . ?
O1 C9 C8 124.03(14) . . ?
C8 C9 C1 113.35(13) . . ?
C6 C1 C9 120.62(14) . . ?
C2 C1 C9 121.45(14) . . ?
C2 C1 C6 117.93(14) . . ?
C9 C8 C12 127.52(13) . . ?
C7 C8 C9 121.01(14) . . ?
C7 C8 C12 111.25(14) . . ?
O2 C6 C1 122.27(14) . . ?
O2 C6 C5 116.09(13) . . ?
C5 C6 C1 121.64(15) . . ?
O2 C7 C10 117.71(12) . . ?
C8 C7 O2 126.18(14) . . ?
C8 C7 C10 116.04(14) . . ?
C26 C27 C24 121.65(14) . . ?
C26 C27 C28 120.31(14) . . ?
C28 C27 C24 118.04(15) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.19(15) . . ?
C3 C2 H2 119.4 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.70(15) . . ?
C3 C4 H4 119.6 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 118.92(15) . . ?
C4 C5 H5 120.5 . . ?
O3 C24 C27 121.66(14) . . ?
O3 C24 C10 119.69(13) . . ?
C27 C24 C10 118.58(14) . . ?
C17 C13 H13 114.1 . . ?
C17 C13 C12 111.22(13) . . ?
C12 C13 H13 114.1 . . ?
C14 C13 H13 114.1 . . ?
C14 C13 C17 100.63(13) . . ?
C14 C13 C12 101.30(12) . . ?
C12 C11 H11 109.8 . . ?
C10 C11 H11 109.8 . . ?
C10 C11 C12 106.38(12) . . ?
C15 C11 H11 109.8 . . ?
C15 C11 C12 101.70(11) . . ?
C15 C11 C10 118.86(13) . . ?
C27 C26 C31 118.48(15) . . ?
C27 C26 C25 121.36(14) . . ?
C31 C26 C25 120.15(15) . . ?
H23A C23 H23B 107.7 . . ?
C25 C23 H23A 108.8 . . ?
C25 C23 H23B 108.8 . . ?
C25 C23 C10 113.68(13) . . ?
C10 C23 H23A 108.8 . . ?
C10 C23 H23B 108.8 . . ?
C13 C17 H17 109.0 . . ?
C13 C17 C16 102.54(12) . . ?
C18 C17 C13 123.47(14) . . ?
C18 C17 H17 109.0 . . ?
C18 C17 C16 102.91(12) . . ?
C16 C17 H17 109.0 . . ?
C8 C12 C13 115.11(13) . . ?
C8 C12 C11 104.34(12) . . ?
C8 C12 H12 111.2 . . ?
C13 C12 C11 103.43(12) . . ?
C13 C12 H12 111.2 . . ?
C11 C12 H12 111.2 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.35(16) . . ?
C29 C28 H28 119.8 . . ?
C13 C14 H14A 112.8 . . ?
C13 C14 H14B 112.8 . . ?
C13 C14 C15 94.63(12) . . ?
H14A C14 H14B 110.3 . . ?
C15 C14 H14A 112.8 . . ?
C15 C14 H14B 112.8 . . ?
C2 C3 C4 119.60(15) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.81(16) . . ?
C30 C31 H31 119.6 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.42(16) . . ?
C30 C29 H29 120.3 . . ?
C26 C25 C23 113.57(14) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C23 C25 H25A 108.9 . . ?
C23 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C7 C10 C24 107.55(13) . . ?
C7 C10 C11 101.82(12) . . ?
C7 C10 C23 111.55(13) . . ?
C24 C10 C11 105.71(12) . . ?
C23 C10 C24 111.04(12) . . ?
C23 C10 C11 118.32(13) . . ?
C11 C15 C14 102.25(12) . . ?
C11 C15 H15 114.0 . . ?
C11 C15 C16 111.22(13) . . ?
C14 C15 H15 114.0 . . ?
C14 C15 C16 99.92(12) . . ?
C16 C15 H15 114.0 . . ?
C17 C18 H18 114.9 . . ?
C19 C18 C17 105.24(13) . . ?
C19 C18 H18 114.9 . . ?
C19 C18 C22 99.43(13) . . ?
C22 C18 C17 105.84(14) . . ?
C22 C18 H18 114.9 . . ?
C17 C16 H16 108.6 . . ?
C15 C16 C17 103.09(12) . . ?
C15 C16 H16 108.6 . . ?
C20 C16 C17 102.96(13) . . ?
C20 C16 C15 124.07(13) . . ?
C20 C16 H16 108.6 . . ?
C18 C19 H19A 112.8 . . ?
C18 C19 H19B 112.8 . . ?
C18 C19 C20 94.58(13) . . ?
H19A C19 H19B 110.3 . . ?
C20 C19 H19A 112.8 . . ?
C20 C19 H19B 112.8 . . ?
C16 C20 H20 114.9 . . ?
C16 C20 C21 106.08(13) . . ?
C19 C20 C16 105.06(13) . . ?
C19 C20 H20 114.9 . . ?
C19 C20 C21 99.25(13) . . ?
C21 C20 H20 114.9 . . ?
C31 C30 C29 120.62(15) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C20 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
C20 C21 C22 103.12(13) . . ?
H21A C21 H21B 109.1 . . ?
C22 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
C18 C22 C21 103.05(13) . . ?
C18 C22 H22A 111.2 . . ?
C18 C22 H22B 111.2 . . ?
C21 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?

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
O2 C6 C5 C4 179.11(14) . . . . ?
O2 C7 C10 C24 68.43(17) . . . . ?
O2 C7 C10 C11 179.30(13) . . . . ?
O2 C7 C10 C23 -53.56(18) . . . . ?
O1 C9 C1 C6 178.51(15) . . . . ?
O1 C9 C1 C2 -1.0(2) . . . . ?
O1 C9 C8 C7 -178.36(15) . . . . ?
O1 C9 C8 C12 -4.2(3) . . . . ?
O3 C24 C10 C7 30.96(19) . . . . ?
O3 C24 C10 C11 -77.22(18) . . . . ?
O3 C24 C10 C23 153.27(15) . . . . ?
C9 C1 C6 O2 1.0(2) . . . . ?
C9 C1 C6 C5 -178.36(14) . . . . ?
C9 C1 C2 C3 179.83(15) . . . . ?
C9 C8 C7 O2 -1.4(2) . . . . ?
C9 C8 C7 C10 175.53(13) . . . . ?
C9 C8 C12 C13 69.8(2) . . . . ?
C9 C8 C12 C11 -177.55(14) . . . . ?
C1 C9 C8 C7 -0.2(2) . . . . ?
C1 C9 C8 C12 173.87(14) . . . . ?
C1 C6 C5 C4 -1.5(2) . . . . ?
C1 C2 C3 C4 -1.4(2) . . . . ?
C8 C9 C1 C6 0.4(2) . . . . ?
C8 C9 C1 C2 -179.12(14) . . . . ?
C8 C7 C10 C24 -108.73(15) . . . . ?
C8 C7 C10 C11 2.14(18) . . . . ?
C8 C7 C10 C23 129.28(15) . . . . ?
C6 O2 C7 C8 2.7(2) . . . . ?
C6 O2 C7 C10 -174.15(13) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C7 O2 C6 C1 -2.4(2) . . . . ?
C7 O2 C6 C5 176.97(13) . . . . ?
C7 C8 C12 C13 -115.57(15) . . . . ?
C7 C8 C12 C11 -2.96(17) . . . . ?
C27 C24 C10 C7 -151.94(13) . . . . ?
C27 C24 C10 C11 99.87(15) . . . . ?
C27 C24 C10 C23 -29.64(19) . . . . ?
C27 C26 C31 C30 0.2(2) . . . . ?
C27 C26 C25 C23 22.9(2) . . . . ?
C27 C28 C29 C30 -1.0(2) . . . . ?
C2 C1 C6 O2 -179.49(14) . . . . ?
C2 C1 C6 C5 1.1(2) . . . . ?
C5 C4 C3 C2 1.1(3) . . . . ?
C24 C27 C26 C31 178.65(14) . . . . ?
C24 C27 C26 C25 -2.4(2) . . . . ?
C24 C27 C28 C29 -178.22(15) . . . . ?
C13 C17 C18 C19 -82.60(17) . . . . ?
C13 C17 C18 C22 172.69(14) . . . . ?
C13 C17 C16 C15 -0.51(15) . . . . ?
C13 C17 C16 C20 129.56(13) . . . . ?
C13 C14 C15 C11 -56.84(13) . . . . ?
C13 C14 C15 C16 57.61(13) . . . . ?
C11 C15 C16 C17 71.83(15) . . . . ?
C11 C15 C16 C20 -44.0(2) . . . . ?
C26 C27 C24 O3 -176.72(15) . . . . ?
C26 C27 C24 C10 6.2(2) . . . . ?
C26 C27 C28 C29 1.6(2) . . . . ?
C26 C31 C30 C29 0.4(3) . . . . ?
C17 C13 C12 C8 -175.82(13) . . . . ?
C17 C13 C12 C11 71.03(15) . . . . ?
C17 C13 C14 C15 -58.50(13) . . . . ?
C17 C18 C19 C20 -50.43(15) . . . . ?
C17 C18 C22 C21 72.30(15) . . . . ?
C17 C16 C20 C19 -32.89(15) . . . . ?
C17 C16 C20 C21 71.64(15) . . . . ?
C12 C8 C7 O2 -176.35(14) . . . . ?
C12 C8 C7 C10 0.5(2) . . . . ?
C12 C13 C17 C18 45.00(19) . . . . ?
C12 C13 C17 C16 -69.92(15) . . . . ?
C12 C13 C14 C15 55.90(13) . . . . ?
C12 C11 C10 C7 -3.72(15) . . . . ?
C12 C11 C10 C24 108.54(13) . . . . ?
C12 C11 C10 C23 -126.34(14) . . . . ?
C12 C11 C15 C14 35.48(14) . . . . ?
C12 C11 C15 C16 -70.40(14) . . . . ?
C28 C27 C24 O3 3.1(2) . . . . ?
C28 C27 C24 C10 -173.98(13) . . . . ?
C28 C27 C26 C31 -1.1(2) . . . . ?
C28 C27 C26 C25 177.85(14) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C14 C13 C17 C18 151.67(14) . . . . ?
C14 C13 C17 C16 36.75(14) . . . . ?
C14 C13 C12 C8 77.95(15) . . . . ?
C14 C13 C12 C11 -35.20(14) . . . . ?
C14 C15 C16 C17 -35.57(15) . . . . ?
C14 C15 C16 C20 -151.36(15) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C31 C26 C25 C23 -158.11(15) . . . . ?
C25 C26 C31 C30 -178.81(15) . . . . ?
C25 C23 C10 C7 170.01(13) . . . . ?
C25 C23 C10 C24 50.06(17) . . . . ?
C25 C23 C10 C11 -72.41(17) . . . . ?
C10 C11 C12 C8 4.10(15) . . . . ?
C10 C11 C12 C13 124.85(13) . . . . ?
C10 C11 C15 C14 -80.82(15) . . . . ?
C10 C11 C15 C16 173.31(12) . . . . ?
C10 C23 C25 C26 -47.26(18) . . . . ?
C15 C11 C12 C8 -120.97(13) . . . . ?
C15 C11 C12 C13 -0.22(14) . . . . ?
C15 C11 C10 C7 110.07(14) . . . . ?
C15 C11 C10 C24 -137.67(13) . . . . ?
C15 C11 C10 C23 -12.6(2) . . . . ?
C15 C16 C20 C19 82.97(18) . . . . ?
C15 C16 C20 C21 -172.50(15) . . . . ?
C18 C17 C16 C15 -129.60(13) . . . . ?
C18 C17 C16 C20 0.46(15) . . . . ?
C18 C19 C20 C16 50.70(14) . . . . ?
C18 C19 C20 C21 -58.84(14) . . . . ?
C16 C17 C18 C19 32.14(15) . . . . ?
C16 C17 C18 C22 -72.57(14) . . . . ?
C16 C20 C21 C22 -72.12(16) . . . . ?
C19 C18 C22 C21 -36.61(16) . . . . ?
C19 C20 C21 C22 36.59(16) . . . . ?
C20 C21 C22 C18 -0.01(17) . . . . ?
C22 C18 C19 C20 58.96(14) . . . . ?

_olex2_date_sample_data_collection 2017-11-07
_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 1.401
_oxdiff_exptl_absorpt_empirical_full_min 0.742
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_943
_database_code_depnum_ccdc_archive 'CCDC 1826875'
_audit_update_record             
;
2019-08-08 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2017-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H30 O3'
_chemical_formula_sum            'C35 H30 O3'
_chemical_formula_weight         498.59
_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 0.0033 0.0016 '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 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8871(3)
_cell_length_b                   12.0988(4)
_cell_length_c                   18.3739(7)
_cell_angle_alpha                92.252(3)
_cell_angle_beta                 102.556(3)
_cell_angle_gamma                100.001(3)
_cell_volume                     2531.96(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8792
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1320
_cell_measurement_theta_min      3.6070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58372
_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    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25396
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.570
_diffrn_reflns_theta_min         3.134
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  34.00   1.00    5.00    --   11.74  37.00   0.00   43
  2  ω     48.00  85.00   1.00    5.00    --   11.74  37.00   0.00   37
  3  ω     -5.00  68.00   1.00    5.00    --   11.74  37.00-120.00   73
  4  ω    -14.00  28.00   1.00    5.00    --  -11.59 -99.00 -90.00   42
  5  ω    -26.00  32.00   1.00    5.00    --   11.74 -19.00-180.00   58
  6  ω    -56.00  13.00   1.00    5.00    --  -11.59 -37.00 -30.00   69
  7  ω    -42.00  14.00   1.00    5.00    --   11.74 -57.00 120.00   56
;
_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      0.0112639000
_diffrn_orient_matrix_UB_12      0.0581780000
_diffrn_orient_matrix_UB_13      -0.0056330000
_diffrn_orient_matrix_UB_21      0.0268761000
_diffrn_orient_matrix_UB_22      0.0123901000
_diffrn_orient_matrix_UB_23      0.0385599000
_diffrn_orient_matrix_UB_31      0.0549823000
_diffrn_orient_matrix_UB_32      -0.0053475000
_diffrn_orient_matrix_UB_33      -0.0074625000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9232
_reflns_number_total             11996
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 (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         0.321
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+1.0328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C25(H25), C14(H14), C24(H24), C00U(H00U), C00X(H00X), C26(H26),
 C34(H34), C29(H29), C015(H015), C01B(H01B), C01D(H01D), C31(H31), C30(H30),
 C01M(H01M), C01P(H01P), C01R(H01R), C01U(H01U)
2.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C01T(H01E,H01F), C27(H27A,H27B), C01Z(H01G,H01H), C33(H33A,
 H33B), C022(H02A,H02B), C32(H32A,H32B), C024(H02C,H02D)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C5(H5), C19(H19), C21(H21), C00W(H00W), C12(H12), C011(H011),
 C6(H6), C013(H013), C8(H8), C017(H017), C019(H019), C01A(H01A), C01C(H01C),
 C20(H20), C01I(H01I), C01J(H01J), C3(H3), C01N(H01N), C9(H9), C10(H10), C2(H2),
  C01V(H01V), C11(H11), C01X(H01X), C021(H021)
;
_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
O001 O 1.02363(9) 0.19817(9) 0.46251(7) 0.0187(2) Uani 1 1 d . . . . .
O2 O 1.08401(10) 0.43144(10) 0.31155(7) 0.0235(3) Uani 1 1 d . . . . .
O003 O 0.54363(10) 0.79633(9) 0.12337(7) 0.0212(3) Uani 1 1 d . . . . .
O004 O 0.66553(10) 1.12036(10) 0.22013(8) 0.0250(3) Uani 1 1 d . . . . .
O1 O 0.83075(10) 0.02064(9) 0.38235(7) 0.0232(3) Uani 1 1 d . . . . .
O006 O 0.36600(10) 0.70835(10) 0.20636(7) 0.0234(3) Uani 1 1 d . . . . .
C23 C 1.13694(13) 0.24255(13) 0.45836(10) 0.0177(3) Uani 1 1 d . . . . .
C008 C 0.70743(14) 0.94295(13) 0.18478(10) 0.0189(3) Uani 1 1 d . . . . .
C15 C 0.93724(14) 0.24027(13) 0.41855(10) 0.0168(3) Uani 1 1 d . . . . .
C18 C 1.16050(14) 0.31870(13) 0.40593(10) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.63933(14) 0.03492(13) 0.39253(10) 0.0178(3) Uani 1 1 d . . . . .
C17 C 1.06553(14) 0.36140(13) 0.35648(10) 0.0183(3) Uani 1 1 d . . . . .
C00D C 0.66222(14) 0.83411(14) 0.15160(10) 0.0196(3) Uani 1 1 d . . . . .
C22 C 1.22585(15) 0.21008(13) 0.51071(10) 0.0208(4) Uani 1 1 d . . . . .
H22 H 1.208276 0.158788 0.544858 0.025 Uiso 1 1 calc R . . . .
C4 C 0.40143(14) -0.06155(13) 0.37956(10) 0.0196(3) Uani 1 1 d . . . . .
C16 C 0.95078(14) 0.31684(13) 0.36879(10) 0.0170(3) Uani 1 1 d . . . . .
C5 C 0.47383(14) -0.11593(13) 0.34590(10) 0.0191(3) Uani 1 1 d . . . . .
H5 H 0.442940 -0.184808 0.318373 0.023 Uiso 1 1 calc R . . . .
C28 C 0.71565(14) 0.38021(13) 0.42481(10) 0.0183(3) Uani 1 1 d . . . . .
H28 H 0.684505 0.352977 0.467354 0.022 Uiso 1 1 calc R . . . .
C00J C 0.62872(14) 1.02319(13) 0.19210(10) 0.0190(3) Uani 1 1 d . . . . .
C00K C -0.17508(15) 0.47952(14) 0.07047(10) 0.0207(4) Uani 1 1 d . . . . .
C13 C 0.76635(14) 0.08042(13) 0.39880(10) 0.0183(3) Uani 1 1 d . . . . .
C7 C 0.27736(14) -0.11446(14) 0.37630(10) 0.0207(4) Uani 1 1 d . . . . .
C00N C 0.50591(14) 0.97450(13) 0.16365(10) 0.0193(3) Uani 1 1 d . . . . .
C19 C 1.27889(14) 0.36130(14) 0.40660(10) 0.0209(4) Uani 1 1 d . . . . .
H19 H 1.297175 0.410695 0.371554 0.025 Uiso 1 1 calc R . . . .
C00P C 0.17548(14) 0.67262(13) 0.12892(10) 0.0191(3) Uani 1 1 d . . . . .
C25 C 0.83826(13) 0.35604(13) 0.33748(10) 0.0171(3) Uani 1 1 d . . . . .
H25 H 0.814184 0.343889 0.282836 0.021 Uiso 1 1 calc R . . . .
C14 C 0.81336(13) 0.20444(13) 0.42591(10) 0.0170(3) Uani 1 1 d . . . . .
H14 H 0.809441 0.216818 0.478262 0.020 Uiso 1 1 calc R . . . .
C24 C 0.74734(13) 0.28724(12) 0.37765(9) 0.0160(3) Uani 1 1 d . . . . .
H24 H 0.678142 0.246518 0.341282 0.019 Uiso 1 1 calc R . . . .
C00T C -0.05472(14) 0.54835(13) 0.09112(10) 0.0196(3) Uani 1 1 d . . . . .
C00U C 0.40168(13) 1.02922(13) 0.16417(10) 0.0180(3) Uani 1 1 d . . . . .
H00U H 0.397298 1.052687 0.214984 0.022 Uiso 1 1 calc R . . . .
C21 C 1.34093(14) 0.25551(14) 0.51106(10) 0.0216(4) Uani 1 1 d . . . . .
H21 H 1.401468 0.236090 0.546539 0.026 Uiso 1 1 calc R . . . .
C00W C 0.01926(15) 0.54095(14) 0.16014(10) 0.0221(4) Uani 1 1 d . . . . .
H00W H -0.008447 0.495088 0.194325 0.026 Uiso 1 1 calc R . . . .
C00X C 0.34213(14) 0.82898(13) 0.10681(10) 0.0195(3) Uani 1 1 d . . . . .
H00X H 0.320495 0.806076 0.053092 0.023 Uiso 1 1 calc R . . . .
C26 C 0.84391(14) 0.47928(13) 0.36637(11) 0.0205(4) Uani 1 1 d . . . . .
H26 H 0.915301 0.530618 0.362244 0.025 Uiso 1 1 calc R . . . .
C34 C 0.53522(14) 0.40714(13) 0.31210(10) 0.0202(4) Uani 1 1 d . . . . .
H34 H 0.481931 0.341780 0.323004 0.024 Uiso 1 1 calc R . . . .
C12 C 0.24070(15) -0.23124(15) 0.36446(11) 0.0251(4) Uani 1 1 d . . . . .
H12 H 0.294309 -0.276320 0.358145 0.030 Uiso 1 1 calc R . . . .
C011 C 0.10149(15) 0.68276(14) 0.06101(10) 0.0217(4) Uani 1 1 d . . . . .
H011 H 0.128017 0.731805 0.028039 0.026 Uiso 1 1 calc R . . . .
C6 C 0.59051(14) -0.06902(13) 0.35284(10) 0.0193(3) Uani 1 1 d . . . . .
H6 H 0.637283 -0.107446 0.330660 0.023 Uiso 1 1 calc R . . . .
C013 C 0.73429(15) 0.75722(15) 0.14471(11) 0.0242(4) Uani 1 1 d . . . . .
H013 H 0.702705 0.685353 0.121651 0.029 Uiso 1 1 calc R . . . .
C29 C 0.64072(14) 0.45463(13) 0.37677(10) 0.0198(4) Uani 1 1 d . . . . .
H29 H 0.616813 0.506825 0.410017 0.024 Uiso 1 1 calc R . . . .
C015 C 0.28868(14) 1.18343(14) 0.11368(10) 0.0209(4) Uani 1 1 d . . . . .
H015 H 0.293258 1.248402 0.083521 0.025 Uiso 1 1 calc R . . . .
C8 C 0.19424(15) -0.04994(15) 0.38613(11) 0.0248(4) Uani 1 1 d . . . . .
H8 H 0.216216 0.027989 0.393680 0.030 Uiso 1 1 calc R . . . .
C017 C 0.13318(15) 0.60065(14) 0.17866(10) 0.0216(4) Uani 1 1 d . . . . .
H017 H 0.181926 0.592910 0.224433 0.026 Uiso 1 1 calc R . . . .
C018 C 0.47207(14) 0.86866(14) 0.13270(10) 0.0194(3) Uani 1 1 d . . . . .
C019 C 0.90084(15) 0.89769(15) 0.20667(11) 0.0255(4) Uani 1 1 d . . . . .
H019 H 0.981390 0.918532 0.225394 0.031 Uiso 1 1 calc R . . . .
C01A C -0.01172(15) 0.62061(14) 0.04165(10) 0.0216(4) Uani 1 1 d . . . . .
H01A H -0.059617 0.626974 -0.004696 0.026 Uiso 1 1 calc R . . . .
C01B C 0.29275(14) 0.93649(13) 0.12396(10) 0.0192(3) Uani 1 1 d . . . . .
H01B H 0.236635 0.920449 0.155868 0.023 Uiso 1 1 calc R . . . .
C01C C 0.82906(15) 0.97352(15) 0.21260(11) 0.0231(4) Uani 1 1 d . . . . .
H01C H 0.861295 1.045544 0.235188 0.028 Uiso 1 1 calc R . . . .
C01D C 0.39449(14) 1.12584(14) 0.11198(10) 0.0211(4) Uani 1 1 d . . . . .
H01D H 0.468851 1.178669 0.117393 0.025 Uiso 1 1 calc R . . . .
C20 C 1.36713(14) 0.33064(14) 0.45834(11) 0.0229(4) Uani 1 1 d . . . . .
H20 H 1.444922 0.359813 0.458531 0.028 Uiso 1 1 calc R . . . .
C01F C 0.29996(14) 0.73240(13) 0.15157(10) 0.0192(3) Uani 1 1 d . . . . .
C31 C 0.66417(15) 0.50607(14) 0.25338(11) 0.0229(4) Uani 1 1 d . . . . .
H31 H 0.714004 0.519847 0.217402 0.027 Uiso 1 1 calc R . . . .
C35 C 0.58923(15) 0.38706(14) 0.24488(11) 0.0220(4) Uani 1 1 d . . . . .
H35A H 0.636144 0.328582 0.251618 0.026 Uiso 1 1 calc R . . . .
H35B H 0.531143 0.371536 0.197871 0.026 Uiso 1 1 calc R . . . .
C01I C -0.20270(15) 0.38038(14) 0.10513(11) 0.0235(4) Uani 1 1 d . . . . .
H01I H -0.145034 0.357413 0.140967 0.028 Uiso 1 1 calc R . . . .
C01J C -0.26318(15) 0.50968(15) 0.01594(11) 0.0250(4) Uani 1 1 d . . . . .
H01J H -0.246908 0.574917 -0.007989 0.030 Uiso 1 1 calc R . . . .
C3 C 0.45030(15) 0.04318(14) 0.41859(11) 0.0235(4) Uani 1 1 d . . . . .
H3 H 0.403551 0.081714 0.440719 0.028 Uiso 1 1 calc R . . . .
C30 C 0.73005(14) 0.52368(13) 0.33575(11) 0.0220(4) Uani 1 1 d . . . . .
H30 H 0.742077 0.603646 0.352475 0.026 Uiso 1 1 calc R . . . .
C01M C 0.23987(15) 0.99188(14) 0.05423(10) 0.0220(4) Uani 1 1 d . . . . .
H01M H 0.191148 0.938174 0.013500 0.026 Uiso 1 1 calc R . . . .
C01N C 0.85340(15) 0.78945(15) 0.17266(11) 0.0260(4) Uani 1 1 d . . . . .
H01N H 0.902674 0.738668 0.168854 0.031 Uiso 1 1 calc R . . . .
C9 C 0.07972(15) -0.09994(16) 0.38483(11) 0.0267(4) Uani 1 1 d . . . . .
H9 H 0.026101 -0.055655 0.392485 0.032 Uiso 1 1 calc R . . . .
C01P C 0.18112(15) 1.09055(14) 0.07287(11) 0.0223(4) Uani 1 1 d . . . . .
H01P H 0.142344 1.117731 0.026142 0.027 Uiso 1 1 calc R . . . .
C10 C 0.04483(15) -0.21566(16) 0.37217(11) 0.0277(4) Uani 1 1 d . . . . .
H10 H -0.032353 -0.249138 0.370555 0.033 Uiso 1 1 calc R . . . .
C01R C 0.25426(15) 1.21696(14) 0.18617(11) 0.0235(4) Uani 1 1 d . . . . .
H01R H 0.319698 1.253963 0.226668 0.028 Uiso 1 1 calc R . . . .
C2 C 0.56717(15) 0.09087(14) 0.42499(11) 0.0227(4) Uani 1 1 d . . . . .
H2 H 0.597690 0.160824 0.451176 0.027 Uiso 1 1 calc R . . . .
C01T C 0.35077(15) 1.05937(15) 0.03485(11) 0.0249(4) Uani 1 1 d . . . . .
H01E H 0.404131 1.011967 0.024221 0.030 Uiso 1 1 calc R . . . .
H01F H 0.332791 1.107221 -0.005606 0.030 Uiso 1 1 calc R . . . .
C01U C 0.09956(15) 1.08334(15) 0.12757(11) 0.0256(4) Uani 1 1 d . . . . .
H01U H 0.041245 1.013569 0.121148 0.031 Uiso 1 1 calc R . . . .
C01V C -0.31503(16) 0.31619(15) 0.08659(11) 0.0273(4) Uani 1 1 d . . . . .
H01V H -0.332377 0.251237 0.110584 0.033 Uiso 1 1 calc R . . . .
C11 C 0.12514(16) -0.28089(15) 0.36199(11) 0.0277(4) Uani 1 1 d . . . . .
H11 H 0.101938 -0.358629 0.353406 0.033 Uiso 1 1 calc R . . . .
C01X C -0.40104(16) 0.34808(16) 0.03286(12) 0.0292(4) Uani 1 1 d . . . . .
H01X H -0.476469 0.305239 0.020921 0.035 Uiso 1 1 calc R . . . .
C27 C 0.83340(14) 0.46402(14) 0.44764(10) 0.0223(4) Uani 1 1 d . . . . .
H27A H 0.827175 0.533069 0.473869 0.027 Uiso 1 1 calc R . . . .
H27B H 0.896093 0.431064 0.476312 0.027 Uiso 1 1 calc R . . . .
C01Z C 0.18209(15) 1.10808(15) 0.20531(11) 0.0257(4) Uani 1 1 d . . . . .
H01G H 0.228525 1.050227 0.218173 0.031 Uiso 1 1 calc R . . . .
H01H H 0.141401 1.121138 0.244318 0.031 Uiso 1 1 calc R . . . .
C33 C 0.47678(15) 0.50783(14) 0.28670(11) 0.0257(4) Uani 1 1 d . . . . .
H33A H 0.467416 0.552574 0.329203 0.031 Uiso 1 1 calc R . . . .
H33B H 0.400685 0.482680 0.252961 0.031 Uiso 1 1 calc R . . . .
C021 C -0.37471(16) 0.44410(16) -0.00327(11) 0.0287(4) Uani 1 1 d . . . . .
H021 H -0.432008 0.464718 -0.040548 0.034 Uiso 1 1 calc R . . . .
C022 C 0.15490(16) 1.28473(15) 0.16286(12) 0.0290(4) Uani 1 1 d . . . . .
H02A H 0.174802 1.340775 0.129131 0.035 Uiso 1 1 calc R . . . .
H02B H 0.138756 1.321828 0.206212 0.035 Uiso 1 1 calc R . . . .
C32 C 0.56574(15) 0.57621(15) 0.24565(12) 0.0275(4) Uani 1 1 d . . . . .
H32A H 0.529492 0.581124 0.193505 0.033 Uiso 1 1 calc R . . . .
H32B H 0.595674 0.651623 0.269634 0.033 Uiso 1 1 calc R . . . .
C024 C 0.04829(16) 1.19250(16) 0.12281(12) 0.0305(4) Uani 1 1 d . . . . .
H02C H -0.015520 1.187963 0.148343 0.037 Uiso 1 1 calc R . . . .
H02D H 0.020072 1.207434 0.071188 0.037 Uiso 1 1 calc R . . . .


_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
O001 C23 1.3802(18) . ?
O001 C15 1.3490(19) . ?
O2 C17 1.2318(19) . ?
O003 C00D 1.380(2) . ?
O003 C018 1.3524(19) . ?
O004 C00J 1.231(2) . ?
O1 C13 1.2151(19) . ?
O006 C01F 1.214(2) . ?
C23 C18 1.397(2) . ?
C23 C22 1.389(2) . ?
C008 C00D 1.394(2) . ?
C008 C00J 1.482(2) . ?
C008 C01C 1.402(2) . ?
C15 C16 1.341(2) . ?
C15 C14 1.498(2) . ?
C18 C17 1.470(2) . ?
C18 C19 1.409(2) . ?
C1 C13 1.492(2) . ?
C1 C6 1.393(2) . ?
C1 C2 1.394(2) . ?
C17 C16 1.446(2) . ?
C00D C013 1.389(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.381(2) . ?
C4 C5 1.397(2) . ?
C4 C7 1.490(2) . ?
C4 C3 1.396(2) . ?
C16 C25 1.501(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(2) . ?
C28 H28 0.9800 . ?
C28 C24 1.540(2) . ?
C28 C29 1.543(2) . ?
C28 C27 1.543(2) . ?
C00J C00N 1.448(2) . ?
C00K C00T 1.487(2) . ?
C00K C01I 1.402(2) . ?
C00K C01J 1.392(3) . ?
C13 C14 1.530(2) . ?
C7 C12 1.398(2) . ?
C7 C8 1.397(2) . ?
C00N C00U 1.504(2) . ?
C00N C018 1.338(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(2) . ?
C00P C011 1.385(2) . ?
C00P C017 1.399(2) . ?
C00P C01F 1.491(2) . ?
C25 H25 0.9800 . ?
C25 C24 1.578(2) . ?
C25 C26 1.548(2) . ?
C14 H14 0.9800 . ?
C14 C24 1.564(2) . ?
C24 H24 0.9800 . ?
C00T C00W 1.393(2) . ?
C00T C01A 1.400(2) . ?
C00U H00U 0.9800 . ?
C00U C01B 1.580(2) . ?
C00U C01D 1.543(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.401(2) . ?
C00W H00W 0.9300 . ?
C00W C017 1.383(2) . ?
C00X H00X 0.9800 . ?
C00X C018 1.499(2) . ?
C00X C01B 1.565(2) . ?
C00X C01F 1.531(2) . ?
C26 H26 0.9800 . ?
C26 C30 1.543(2) . ?
C26 C27 1.541(3) . ?
C34 H34 0.9800 . ?
C34 C29 1.537(2) . ?
C34 C35 1.540(2) . ?
C34 C33 1.543(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.391(2) . ?
C011 H011 0.9300 . ?
C011 C01A 1.386(2) . ?
C6 H6 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01N 1.377(3) . ?
C29 H29 0.9800 . ?
C29 C30 1.576(2) . ?
C015 H015 0.9800 . ?
C015 C01D 1.545(2) . ?
C015 C01P 1.574(2) . ?
C015 C01R 1.536(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(2) . ?
C017 H017 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01C 1.373(2) . ?
C019 C01N 1.396(3) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9800 . ?
C01B C01M 1.533(2) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9800 . ?
C01D C01T 1.540(3) . ?
C20 H20 0.9300 . ?
C31 H31 0.9800 . ?
C31 C35 1.539(2) . ?
C31 C30 1.533(3) . ?
C31 C32 1.546(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C01I H01I 0.9300 . ?
C01I C01V 1.387(2) . ?
C01J H01J 0.9300 . ?
C01J C021 1.386(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.386(2) . ?
C30 H30 0.9800 . ?
C01M H01M 0.9800 . ?
C01M C01P 1.546(2) . ?
C01M C01T 1.544(2) . ?
C01N H01N 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.385(3) . ?
C01P H01P 0.9800 . ?
C01P C01U 1.536(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(3) . ?
C01R H01R 0.9800 . ?
C01R C01Z 1.540(2) . ?
C01R C022 1.548(2) . ?
C2 H2 0.9300 . ?
C01T H01E 0.9700 . ?
C01T H01F 0.9700 . ?
C01U H01U 0.9800 . ?
C01U C01Z 1.532(3) . ?
C01U C024 1.546(2) . ?
C01V H01V 0.9300 . ?
C01V C01X 1.377(3) . ?
C11 H11 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C021 1.383(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C01Z H01G 0.9700 . ?
C01Z H01H 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.570(2) . ?
C021 H021 0.9300 . ?
C022 H02A 0.9700 . ?
C022 H02B 0.9700 . ?
C022 C024 1.559(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C024 H02C 0.9700 . ?
C024 H02D 0.9700 . ?

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
C15 O001 C23 116.59(12) . . ?
C018 O003 C00D 116.55(13) . . ?
O001 C23 C18 121.70(15) . . ?
O001 C23 C22 116.22(14) . . ?
C22 C23 C18 122.04(15) . . ?
C00D C008 C00J 120.84(15) . . ?
C00D C008 C01C 118.20(15) . . ?
C01C C008 C00J 120.94(15) . . ?
O001 C15 C14 119.34(14) . . ?
C16 C15 O001 126.18(14) . . ?
C16 C15 C14 114.43(14) . . ?
C23 C18 C17 121.13(14) . . ?
C23 C18 C19 117.85(15) . . ?
C19 C18 C17 120.76(15) . . ?
C6 C1 C13 118.50(14) . . ?
C6 C1 C2 118.26(15) . . ?
C2 C1 C13 123.23(15) . . ?
O2 C17 C18 122.55(14) . . ?
O2 C17 C16 124.25(15) . . ?
C16 C17 C18 113.13(14) . . ?
O003 C00D C008 122.21(14) . . ?
O003 C00D C013 115.97(15) . . ?
C013 C00D C008 121.81(15) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 C23 118.66(16) . . ?
C21 C22 H22 120.7 . . ?
C5 C4 C7 121.52(15) . . ?
C5 C4 C3 117.70(15) . . ?
C3 C4 C7 120.75(15) . . ?
C15 C16 C17 120.96(15) . . ?
C15 C16 C25 111.71(14) . . ?
C17 C16 C25 126.96(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.04(15) . . ?
C6 C5 H5 119.5 . . ?
C24 C28 H28 113.7 . . ?
C24 C28 C29 112.78(14) . . ?
C24 C28 C27 101.83(12) . . ?
C29 C28 H28 113.7 . . ?
C27 C28 H28 113.7 . . ?
C27 C28 C29 99.57(12) . . ?
O004 C00J C008 122.67(15) . . ?
O004 C00J C00N 124.46(15) . . ?
C00N C00J C008 112.86(14) . . ?
C01I C00K C00T 120.42(16) . . ?
C01J C00K C00T 121.72(15) . . ?
C01J C00K C01I 117.85(16) . . ?
O1 C13 C1 120.83(14) . . ?
O1 C13 C14 120.79(14) . . ?
C1 C13 C14 118.38(13) . . ?
C12 C7 C4 120.78(15) . . ?
C12 C7 C8 117.70(15) . . ?
C8 C7 C4 121.51(15) . . ?
C00J C00N C00U 127.66(15) . . ?
C018 C00N C00J 121.33(15) . . ?
C018 C00N C00U 111.00(14) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.57(16) . . ?
C20 C19 H19 119.7 . . ?
C011 C00P C017 118.89(15) . . ?
C011 C00P C01F 123.47(15) . . ?
C017 C00P C01F 117.62(16) . . ?
C16 C25 H25 112.7 . . ?
C16 C25 C24 103.90(13) . . ?
C16 C25 C26 111.18(14) . . ?
C24 C25 H25 112.7 . . ?
C26 C25 H25 112.7 . . ?
C26 C25 C24 102.87(12) . . ?
C15 C14 C13 111.41(13) . . ?
C15 C14 H14 109.6 . . ?
C15 C14 C24 102.75(12) . . ?
C13 C14 H14 109.6 . . ?
C13 C14 C24 113.54(13) . . ?
C24 C14 H14 109.6 . . ?
C28 C24 C25 102.53(12) . . ?
C28 C24 C14 113.33(14) . . ?
C28 C24 H24 111.3 . . ?
C25 C24 H24 111.3 . . ?
C14 C24 C25 106.63(12) . . ?
C14 C24 H24 111.3 . . ?
C00W C00T C00K 120.55(15) . . ?
C00W C00T C01A 118.16(15) . . ?
C01A C00T C00K 121.28(16) . . ?
C00N C00U H00U 112.1 . . ?
C00N C00U C01B 104.26(13) . . ?
C00N C00U C01D 112.77(13) . . ?
C01B C00U H00U 112.1 . . ?
C01D C00U H00U 112.1 . . ?
C01D C00U C01B 102.75(13) . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.49(16) . . ?
C20 C21 H21 119.8 . . ?
C00T C00W H00W 119.4 . . ?
C017 C00W C00T 121.12(16) . . ?
C017 C00W H00W 119.4 . . ?
C018 C00X H00X 110.8 . . ?
C018 C00X C01B 102.49(13) . . ?
C018 C00X C01F 110.58(14) . . ?
C01B C00X H00X 110.8 . . ?
C01F C00X H00X 110.8 . . ?
C01F C00X C01B 111.05(13) . . ?
C25 C26 H26 113.7 . . ?
C30 C26 C25 113.22(14) . . ?
C30 C26 H26 113.7 . . ?
C27 C26 C25 100.93(13) . . ?
C27 C26 H26 113.7 . . ?
C27 C26 C30 100.01(13) . . ?
C29 C34 H34 114.9 . . ?
C29 C34 C35 104.75(13) . . ?
C29 C34 C33 106.19(14) . . ?
C35 C34 H34 114.9 . . ?
C35 C34 C33 99.62(14) . . ?
C33 C34 H34 114.9 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.88(17) . . ?
C11 C12 H12 119.6 . . ?
C00P C011 H011 119.6 . . ?
C00P C011 C01A 120.72(15) . . ?
C01A C011 H011 119.6 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.09(15) . . ?
C5 C6 H6 119.5 . . ?
C00D C013 H013 120.6 . . ?
C01N C013 C00D 118.73(17) . . ?
C01N C013 H013 120.6 . . ?
C28 C29 H29 108.8 . . ?
C28 C29 C30 103.04(12) . . ?
C34 C29 C28 123.43(13) . . ?
C34 C29 H29 108.8 . . ?
C34 C29 C30 102.82(14) . . ?
C30 C29 H29 108.8 . . ?
C01D C015 H015 108.9 . . ?
C01D C015 C01P 102.75(13) . . ?
C01P C015 H015 108.9 . . ?
C01R C015 H015 108.9 . . ?
C01R C015 C01D 123.41(15) . . ?
C01R C015 C01P 103.08(13) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.20(16) . . ?
C9 C8 H8 119.4 . . ?
C00P C017 H017 119.8 . . ?
C00W C017 C00P 120.34(16) . . ?
C00W C017 H017 119.8 . . ?
O003 C018 C00X 118.43(14) . . ?
C00N C018 O003 126.11(15) . . ?
C00N C018 C00X 115.47(14) . . ?
C01C C019 H019 119.9 . . ?
C01C C019 C01N 120.29(16) . . ?
C01N C019 H019 119.9 . . ?
C00T C01A H01A 119.6 . . ?
C011 C01A C00T 120.72(16) . . ?
C011 C01A H01A 119.6 . . ?
C00U C01B H01B 110.9 . . ?
C00X C01B C00U 106.64(12) . . ?
C00X C01B H01B 110.9 . . ?
C01M C01B C00U 102.85(12) . . ?
C01M C01B C00X 114.22(14) . . ?
C01M C01B H01B 110.9 . . ?
C008 C01C H01C 119.8 . . ?
C019 C01C C008 120.37(16) . . ?
C019 C01C H01C 119.8 . . ?
C00U C01D C015 112.73(13) . . ?
C00U C01D H01D 113.9 . . ?
C015 C01D H01D 113.9 . . ?
C01T C01D C00U 101.10(13) . . ?
C01T C01D C015 99.86(14) . . ?
C01T C01D H01D 113.9 . . ?
C19 C20 C21 120.35(15) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
O006 C01F C00P 120.83(15) . . ?
O006 C01F C00X 120.15(14) . . ?
C00P C01F C00X 118.95(14) . . ?
C35 C31 H31 114.9 . . ?
C35 C31 C32 99.40(13) . . ?
C30 C31 H31 114.9 . . ?
C30 C31 C35 104.87(14) . . ?
C30 C31 C32 106.24(15) . . ?
C32 C31 H31 114.9 . . ?
C34 C35 H35A 112.8 . . ?
C34 C35 H35B 112.8 . . ?
C31 C35 C34 94.72(13) . . ?
C31 C35 H35A 112.8 . . ?
C31 C35 H35B 112.8 . . ?
H35A C35 H35B 110.2 . . ?
C00K C01I H01I 119.6 . . ?
C01V C01I C00K 120.75(17) . . ?
C01V C01I H01I 119.6 . . ?
C00K C01J H01J 119.5 . . ?
C021 C01J C00K 121.10(17) . . ?
C021 C01J H01J 119.5 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.29(15) . . ?
C2 C3 H3 119.4 . . ?
C26 C30 C29 102.45(13) . . ?
C26 C30 H30 108.9 . . ?
C29 C30 H30 108.9 . . ?
C31 C30 C26 123.50(15) . . ?
C31 C30 C29 103.12(13) . . ?
C31 C30 H30 108.9 . . ?
C01B C01M H01M 113.9 . . ?
C01B C01M C01P 112.72(15) . . ?
C01B C01M C01T 101.69(14) . . ?
C01P C01M H01M 113.9 . . ?
C01T C01M H01M 113.9 . . ?
C01T C01M C01P 99.36(13) . . ?
C013 C01N C019 120.59(16) . . ?
C013 C01N H01N 119.7 . . ?
C019 C01N H01N 119.7 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.20(17) . . ?
C10 C9 H9 119.9 . . ?
C015 C01P H01P 109.1 . . ?
C01M C01P C015 102.94(13) . . ?
C01M C01P H01P 109.1 . . ?
C01U C01P C015 102.87(14) . . ?
C01U C01P C01M 122.78(14) . . ?
C01U C01P H01P 109.1 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.59(16) . . ?
C11 C10 H10 120.2 . . ?
C015 C01R H01R 115.1 . . ?
C015 C01R C01Z 104.58(14) . . ?
C015 C01R C022 106.00(15) . . ?
C01Z C01R H01R 115.1 . . ?
C01Z C01R C022 99.39(14) . . ?
C022 C01R H01R 115.1 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.59(16) . . ?
C3 C2 H2 119.7 . . ?
C01D C01T C01M 94.32(13) . . ?
C01D C01T H01E 112.9 . . ?
C01D C01T H01F 112.9 . . ?
C01M C01T H01E 112.9 . . ?
C01M C01T H01F 112.9 . . ?
H01E C01T H01F 110.3 . . ?
C01P C01U H01U 114.9 . . ?
C01P C01U C024 106.21(14) . . ?
C01Z C01U C01P 104.86(14) . . ?
C01Z C01U H01U 114.9 . . ?
C01Z C01U C024 99.39(15) . . ?
C024 C01U H01U 114.9 . . ?
C01I C01V H01V 119.8 . . ?
C01X C01V C01I 120.39(17) . . ?
C01X C01V H01V 119.8 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.42(17) . . ?
C10 C11 H11 119.8 . . ?
C01V C01X H01X 120.2 . . ?
C01V C01X C021 119.70(16) . . ?
C021 C01X H01X 120.2 . . ?
C28 C27 H27A 112.9 . . ?
C28 C27 H27B 112.9 . . ?
C26 C27 C28 94.05(13) . . ?
C26 C27 H27A 112.9 . . ?
C26 C27 H27B 112.9 . . ?
H27A C27 H27B 110.3 . . ?
C01R C01Z H01G 112.7 . . ?
C01R C01Z H01H 112.7 . . ?
C01U C01Z C01R 94.94(14) . . ?
C01U C01Z H01G 112.7 . . ?
C01U C01Z H01H 112.7 . . ?
H01G C01Z H01H 110.2 . . ?
C34 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
C34 C33 C32 103.03(13) . . ?
H33A C33 H33B 109.1 . . ?
C32 C33 H33A 111.2 . . ?
C32 C33 H33B 111.2 . . ?
C01J C021 H021 119.9 . . ?
C01X C021 C01J 120.18(18) . . ?
C01X C021 H021 119.9 . . ?
C01R C022 H02A 111.1 . . ?
C01R C022 H02B 111.1 . . ?
C01R C022 C024 103.09(14) . . ?
H02A C022 H02B 109.1 . . ?
C024 C022 H02A 111.1 . . ?
C024 C022 H02B 111.1 . . ?
C31 C32 C33 102.98(13) . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C33 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C01U C024 C022 103.23(14) . . ?
C01U C024 H02C 111.1 . . ?
C01U C024 H02D 111.1 . . ?
C022 C024 H02C 111.1 . . ?
C022 C024 H02D 111.1 . . ?
H02C C024 H02D 109.1 . . ?

_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 1.706
_oxdiff_exptl_absorpt_empirical_full_min 0.548
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1049
_database_code_depnum_ccdc_archive 'CCDC 1826878'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2018-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H26 O4'
_chemical_formula_sum            'C25 H26 O4'
_chemical_formula_weight         390.46
_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 0.0033 0.0016 '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 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.28259(10)
_cell_length_b                   18.0959(3)
_cell_length_c                   34.9828(9)
_cell_angle_alpha                89.6453(18)
_cell_angle_beta                 89.8577(16)
_cell_angle_gamma                83.5587(15)
_cell_volume                     3951.98(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21924
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.0950
_cell_measurement_theta_min      2.0890
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            90171
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -38.00   1.00    4.00    --  -11.59 153.00-138.57   49
  2  ω    -87.00 -38.00   1.00    4.00    --  -11.59 153.00 135.25   49
  3  ω    -21.00  88.00   1.00    4.00    --   11.74  77.00 -30.00  109
  4  ω    -20.00  53.00   1.00    4.00    --   11.74 -99.00-180.00   73
  5  ω    -60.00  40.00   1.00    4.00    --   11.74 -57.00  60.00  100
  6  ω    -29.00  92.00   1.00    4.00    --   11.74  19.00 150.00  121
  7  ω     34.00  99.00   1.00    4.00    --   11.74-178.00  90.00   65
  8  ω    -13.00  86.00   1.00    4.00    --   11.74  37.00-120.00   99
  9  ω    -68.00 -23.00   1.00    4.00    --  -11.59 125.00  56.47   45
 10  ω    -66.00 -21.00   1.00    4.00    --  -11.59 122.00 -12.66   45
 11  ω    -69.00 -25.00   1.00    4.00    --  -11.59 127.00 -83.35   44
 12  ω    -85.00 -37.00   1.00    4.00    --  -11.59 151.00 101.58   48
 13  ω    -85.00 -42.00   1.00    4.00    --  -11.59 151.00-168.90   43
 14  ω    -13.00  86.00   1.00    4.00    --   11.74  37.00  30.00   99
;
_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      0.0022700000
_diffrn_orient_matrix_UB_12      0.0117208000
_diffrn_orient_matrix_UB_13      0.0192915000
_diffrn_orient_matrix_UB_21      0.0574993000
_diffrn_orient_matrix_UB_22      -0.0345923000
_diffrn_orient_matrix_UB_23      0.0051591000
_diffrn_orient_matrix_UB_31      0.0979667000
_diffrn_orient_matrix_UB_32      0.0149000000
_diffrn_orient_matrix_UB_33      -0.0035172000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10967
_reflns_number_total             13935
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         13935
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+71.7043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2047
_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
2. Rigid bond restraints
 C02L, C02X
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C02L \\sim C02X: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
4.a Ternary CH refined with riding coordinates:
 C10(H10), C12(H12), C00S(H00S), C00T(H00T), C17(H17), C13(H13), C15(H15),
 C011(H011), C014(H014), C21(H21), C16(H16), C18(H18), C01G(H01G), C11(H11),
 C01I(H01I), C01K(H01K), C01M(H01M), C01Q(H01Q), C01T(H01T), C01V(H01V),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C021(H021), C022(H022), C025(H025),
 C027(H027), C02D(H02G), C02E(H02Z), C02R(H1AA), C02V(H5AA), C02X(H6AA),
 C02Y(H7AA), C02Z(H8AA), C034(H034), C037(H037)
4.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C01O(H01A,H01C), C14(H14A,H14B), C19(H19A,H19B), C020(H02A,
 H02B), C023(H02C,H02D), C22(H22A,H22B), C028(H02O,H02P), C20(H20A,H20B),
 C02A(H02Q,H02R), C02B(H02E,H02F), C02F(H02H,H02I), C02G(H02S,H02T), C02H(H02U,
 H02V), C02M(H0AA,H), C02T(H3AA,HB), C02W(H02M,H02N), C030(H03A,H03B),
 C031(H03C,H03D), C036(H03E,H03F)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C00V(H00V), C2(H2), C01B(H01B), C01E(H01E), C01F(H01F),
 C01N(H01N), C01R(H01R), C3(H3), C026(H026), C02J(H02), C02K(H02W), C02S(H2AA),
 C033(H033), C038(H038)
4.d Idealised Me refined as rotating group:
 C02N(H02J,H02K,H02L), C02O(H02X,H02Y,HA), C25(H25A,H25B,H25C), C02U(H4AA,HC,HD)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O2 O -1.1270(5) -0.0965(2) -0.03011(10) 0.0330(9) Uani 1 1 d . . . . .
O1 O -1.6365(5) -0.1683(2) -0.08771(10) 0.0357(10) Uani 1 1 d . . . . .
O003 O -0.6382(5) -0.70904(19) -0.15946(10) 0.0289(9) Uani 1 1 d . . . . .
O004 O -0.1293(5) -0.63480(18) -0.21642(9) 0.0243(8) Uani 1 1 d . . . . .
O005 O -0.8732(5) -0.43940(17) -0.28008(9) 0.0249(8) Uani 1 1 d . . . . .
O4 O -0.7123(6) -0.2671(2) 0.02053(10) 0.0358(10) Uani 1 1 d . . . . .
O007 O -1.2927(5) -0.27167(19) -0.23204(9) 0.0281(9) Uani 1 1 d . . . . .
O008 O 0.2876(5) -0.8023(2) -0.26830(9) 0.0289(9) Uani 1 1 d . . . . .
O009 O -0.3648(5) -0.36752(19) -0.33913(9) 0.0272(9) Uani 1 1 d . . . . .
O00A O -0.9919(6) -0.3359(2) -0.21072(10) 0.0340(10) Uani 1 1 d . . . . .
O3 O -1.0152(7) -0.2018(3) 0.04044(11) 0.0475(12) Uani 1 1 d . . . . .
O00C O -0.0180(6) -0.7365(2) -0.28776(10) 0.0416(11) Uani 1 1 d . . . . .
O00D O -0.7083(5) -0.2660(2) -0.48368(10) 0.0311(9) Uani 1 1 d . . . . .
O00E O -1.6357(5) -0.16897(18) -0.59149(10) 0.0305(9) Uani 1 1 d . . . . .
O00F O -1.1287(5) -0.09741(17) -0.53273(9) 0.0258(8) Uani 1 1 d . . . . .
C7 C -1.4849(8) -0.1476(3) -0.06837(13) 0.0325(14) Uani 1 1 d . . . . .
C6 C -1.4754(8) -0.0683(3) -0.05980(13) 0.0317(13) Uani 1 1 d . . . . .
O00I O -1.0112(6) -0.2000(2) -0.46265(10) 0.0355(10) Uani 1 1 d . . . . .
C9 C -1.1431(8) -0.1722(3) -0.03643(13) 0.0310(13) Uani 1 1 d . . . . .
C5 C -1.2967(8) -0.0470(3) -0.04080(13) 0.0310(13) Uani 1 1 d . . . . .
C10 C -0.9643(7) -0.2261(3) -0.02650(14) 0.0271(12) Uani 1 1 d . . . . .
H10 H -0.839427 -0.216444 -0.041806 0.032 Uiso 1 1 calc R . . . .
C12 C -1.2711(7) -0.2803(3) -0.05739(13) 0.0269(12) Uani 1 1 d . . . . .
H12 H -1.380524 -0.305130 -0.043933 0.032 Uiso 1 1 calc R . . . .
C8 C -1.3118(8) -0.1973(3) -0.05416(13) 0.0280(13) Uani 1 1 d . . . . .
C1 C -1.6411(8) -0.0147(3) -0.06889(14) 0.0348(14) Uani 1 1 d . . . . .
H1 H -1.761059 -0.028182 -0.081442 0.042 Uiso 1 1 calc R . . . .
C4 C -1.2802(9) 0.0268(3) -0.03156(14) 0.0372(15) Uani 1 1 d . . . . .
H4 H -1.158937 0.040520 -0.019513 0.045 Uiso 1 1 calc R . . . .
C00Q C -0.3081(7) -0.7369(2) -0.19319(12) 0.0199(10) Uani 1 1 d . . . . .
C00R C -0.4796(7) -0.6080(3) -0.18678(12) 0.0214(11) Uani 1 1 d . . . . .
C00S C -0.7286(7) -0.2571(3) -0.30890(13) 0.0227(11) Uani 1 1 d . . . . .
H00S H -0.619362 -0.232857 -0.295338 0.027 Uiso 1 1 calc R . . . .
C00T C 0.0347(7) -0.7637(3) -0.22044(13) 0.0247(11) Uani 1 1 d . . . . .
H00T H 0.160291 -0.755452 -0.205149 0.030 Uiso 1 1 calc R . . . .
C17 C -1.2059(8) -0.3935(3) -0.10257(14) 0.0307(13) Uani 1 1 d . . . . .
H17 H -1.196099 -0.406295 -0.129743 0.037 Uiso 1 1 calc R . . . .
C00V C -0.2892(8) -0.5118(3) -0.21460(14) 0.0288(13) Uani 1 1 d . . . . .
H00V H -0.165366 -0.496965 -0.225450 0.035 Uiso 1 1 calc R . . . .
C00W C -0.8554(7) -0.3658(3) -0.28721(13) 0.0219(11) Uani 1 1 d . . . . .
C00X C -0.1440(7) -0.7077(3) -0.21030(12) 0.0231(11) Uani 1 1 d . . . . .
C13 C -1.2419(8) -0.3073(3) -0.09934(14) 0.0332(14) Uani 1 1 d . . . . .
H13 H -1.348815 -0.283310 -0.117131 0.040 Uiso 1 1 calc R . . . .
C00Z C 0.0953(8) -0.7636(3) -0.26276(14) 0.0250(12) Uani 1 1 d . . . . .
C15 C -0.9125(8) -0.3359(3) -0.07398(15) 0.0370(15) Uani 1 1 d . . . . .
H15 H -0.757659 -0.334316 -0.071690 0.044 Uiso 1 1 calc R . . . .
C011 C -0.2426(8) -0.8512(3) -0.14841(14) 0.0317(13) Uani 1 1 d . . . . .
H011 H -0.350087 -0.829320 -0.130168 0.038 Uiso 1 1 calc R . . . .
C23 C -0.9035(7) -0.2290(3) 0.01507(15) 0.0289(13) Uani 1 1 d . . . . .
C013 C -0.4883(7) -0.6886(3) -0.17737(13) 0.0230(11) Uani 1 1 d . . . . .
C014 C -1.0402(7) -0.3106(2) -0.27828(12) 0.0199(11) Uani 1 1 d . . . . .
H014 H -1.163531 -0.320275 -0.293812 0.024 Uiso 1 1 calc R . . . .
C015 C -1.1016(7) -0.3091(2) -0.23658(14) 0.0234(11) Uani 1 1 d . . . . .
C21 C -1.0146(8) -0.4723(3) -0.05508(15) 0.0371(15) Uani 1 1 d . . . . .
H21 H -0.909608 -0.478108 -0.034309 0.044 Uiso 1 1 calc R . . . .
C16 C -0.9765(8) -0.4141(3) -0.08401(16) 0.0397(15) Uani 1 1 d . . . . .
H16 H -0.878216 -0.436523 -0.103600 0.048 Uiso 1 1 calc R . . . .
C2 C -1.6311(9) 0.0590(3) -0.05958(14) 0.0399(15) Uani 1 1 d . . . . .
H2 H -1.743550 0.095003 -0.065658 0.048 Uiso 1 1 calc R . . . .
C019 C -0.5208(8) -0.4678(3) -0.30918(12) 0.0263(12) Uani 1 1 d . . . . .
C01A C -0.6881(7) -0.3397(3) -0.30598(12) 0.0234(11) Uani 1 1 d . . . . .
C01B C -0.5421(8) -0.6151(3) -0.28926(15) 0.0308(13) Uani 1 1 d . . . . .
H01B H -0.550027 -0.664885 -0.283378 0.037 Uiso 1 1 calc R . . . .
C18 C -1.3409(8) -0.4470(3) -0.08284(15) 0.0349(14) Uani 1 1 d . . . . .
H18 H -1.496223 -0.433672 -0.084420 0.042 Uiso 1 1 calc R . . . .
C01D C -0.7000(7) -0.4899(3) -0.28981(13) 0.0248(12) Uani 1 1 d . . . . .
C01E C -0.7107(9) -0.5628(3) -0.28015(14) 0.0297(13) Uani 1 1 d . . . . .
H01E H -0.830463 -0.576888 -0.267570 0.036 Uiso 1 1 calc R . . . .
C01F C -0.3534(8) -0.5217(3) -0.31767(13) 0.0254(12) Uani 1 1 d . . . . .
H01F H -0.234453 -0.508199 -0.330750 0.030 Uiso 1 1 calc R . . . .
C01G C -0.9598(7) -0.2356(2) -0.29124(14) 0.0220(11) Uani 1 1 d . . . . .
H01G H -0.957287 -0.200627 -0.270008 0.026 Uiso 1 1 calc R . . . .
C11 C -1.0427(7) -0.3015(3) -0.03977(14) 0.0284(12) Uani 1 1 d . . . . .
H11 H -1.045980 -0.336854 -0.018518 0.034 Uiso 1 1 calc R . . . .
C01I C -0.7927(7) -0.1440(3) -0.35342(13) 0.0224(11) Uani 1 1 d . . . . .
H01I H -0.800024 -0.130858 -0.380648 0.027 Uiso 1 1 calc R . . . .
C01J C -0.5132(7) -0.3892(3) -0.31961(13) 0.0227(11) Uani 1 1 d . . . . .
C01K C -0.0431(7) -0.8394(3) -0.20841(12) 0.0220(11) Uani 1 1 d . . . . .
H01K H -0.045952 -0.873373 -0.230067 0.026 Uiso 1 1 calc R . . . .
C24 C -0.6455(8) -0.2772(3) 0.06090(15) 0.0357(14) Uani 1 1 d . . . . .
H24A H -0.739679 -0.307268 0.074520 0.043 Uiso 1 1 calc R . . . .
H24B H -0.649302 -0.229459 0.073485 0.043 Uiso 1 1 calc R . . . .
C01M C -0.2741(7) -0.8196(2) -0.18996(13) 0.0202(11) Uani 1 1 d . . . . .
H01M H -0.384083 -0.843035 -0.203777 0.024 Uiso 1 1 calc R . . . .
C01N C -0.6456(8) -0.5547(3) -0.17752(13) 0.0295(13) Uani 1 1 d . . . . .
H01N H -0.763967 -0.568978 -0.164560 0.035 Uiso 1 1 calc R . . . .
C01O C -1.3644(8) -0.2591(3) -0.19202(14) 0.0287(13) Uani 1 1 d . . . . .
H01A H -1.270708 -0.228478 -0.178946 0.034 Uiso 1 1 calc R . . . .
H01C H -1.360751 -0.306225 -0.178500 0.034 Uiso 1 1 calc R . . . .
C14 C -1.0143(8) -0.2902(3) -0.10726(15) 0.0364(14) Uani 1 1 d . . . . .
H14A H -0.998745 -0.237701 -0.105057 0.044 Uiso 1 1 calc R . . . .
H14B H -0.961227 -0.308600 -0.131886 0.044 Uiso 1 1 calc R . . . .
C01Q C 0.0842(8) -0.8761(3) -0.17423(14) 0.0352(14) Uani 1 1 d . . . . .
H01Q H 0.239174 -0.874533 -0.176462 0.042 Uiso 1 1 calc R . . . .
C01R C -0.6406(9) -0.4800(3) -0.18708(14) 0.0316(13) Uani 1 1 d . . . . .
H01R H -0.753074 -0.444452 -0.180512 0.038 Uiso 1 1 calc R . . . .
C01S C -0.3015(8) -0.5856(3) -0.20619(13) 0.0268(12) Uani 1 1 d . . . . .
C01T C -0.2054(9) -0.9379(3) -0.14681(16) 0.0389(15) Uani 1 1 d . . . . .
H01T H -0.195885 -0.953493 -0.119934 0.047 Uiso 1 1 calc R . . . .
C19 C -1.2583(10) -0.5254(4) -0.09745(19) 0.0517(18) Uani 1 1 d . . . . .
H19A H -1.240871 -0.525152 -0.125005 0.062 Uiso 1 1 calc R . . . .
H19B H -1.356312 -0.561040 -0.090553 0.062 Uiso 1 1 calc R . . . .
C01V C -0.0132(8) -1.0118(3) -0.19555(14) 0.0325(13) Uani 1 1 d . . . . .
H01V H 0.092807 -1.015737 -0.216243 0.039 Uiso 1 1 calc R . . . .
C3 C -1.4486(9) 0.0784(3) -0.04082(16) 0.0401(15) Uani 1 1 d . . . . .
H3 H -1.441788 0.127949 -0.034477 0.048 Uiso 1 1 calc R . . . .
C01X C -0.7550(8) -0.2292(3) -0.35049(13) 0.0246(12) Uani 1 1 d . . . . .
H01X H -0.646843 -0.252396 -0.368222 0.030 Uiso 1 1 calc R . . . .
C01Y C -0.3394(8) -0.9875(3) -0.16744(16) 0.0372(14) Uani 1 1 d . . . . .
H01Y H -0.494548 -0.973835 -0.165748 0.045 Uiso 1 1 calc R . . . .
C01Z C -0.9905(8) -0.0639(3) -0.30688(14) 0.0292(12) Uani 1 1 d . . . . .
H01Z H -1.097660 -0.058124 -0.286397 0.035 Uiso 1 1 calc R . . . .
C020 C 0.3535(8) -0.8116(3) -0.30784(14) 0.0336(14) Uani 1 1 d . . . . .
H02A H 0.349971 -0.763572 -0.320460 0.040 Uiso 1 1 calc R . . . .
H02B H 0.258522 -0.841113 -0.321324 0.040 Uiso 1 1 calc R . . . .
C021 C -0.6630(8) -0.0892(3) -0.33380(15) 0.0325(13) Uani 1 1 d . . . . .
H021 H -0.507533 -0.102374 -0.335183 0.039 Uiso 1 1 calc R . . . .
C022 C -1.0265(8) -0.1230(3) -0.33574(14) 0.0282(12) Uani 1 1 d . . . . .
H022 H -1.122473 -0.100907 -0.355806 0.034 Uiso 1 1 calc R . . . .
C023 C -0.0157(8) -0.8317(3) -0.14054(15) 0.0357(14) Uani 1 1 d . . . . .
H02C H -0.003890 -0.778882 -0.142807 0.043 Uiso 1 1 calc R . . . .
H02D H 0.039783 -0.850460 -0.116067 0.043 Uiso 1 1 calc R . . . .
C22 C -1.2478(9) -0.4531(3) -0.04196(17) 0.0389(15) Uani 1 1 d . . . . .
H22A H -1.270097 -0.406497 -0.028165 0.047 Uiso 1 1 calc R . . . .
H22B H -1.300477 -0.492615 -0.027072 0.047 Uiso 1 1 calc R . . . .
C025 C -1.0388(7) -0.3003(3) -0.54271(14) 0.0246(12) Uani 1 1 d . . . . .
H025 H -1.041920 -0.334875 -0.521076 0.030 Uiso 1 1 calc R . . . .
C026 C -0.4613(9) -0.4600(3) -0.20685(14) 0.0358(14) Uani 1 1 d . . . . .
H026 H -0.458533 -0.411033 -0.214860 0.043 Uiso 1 1 calc R . . . .
C027 C -1.0877(7) -0.2006(3) -0.32564(14) 0.0273(12) Uani 1 1 d . . . . .
H027 H -1.242558 -0.202477 -0.323448 0.033 Uiso 1 1 calc R . . . .
C028 C -0.7544(8) -0.0834(3) -0.29253(15) 0.0291(13) Uani 1 1 d . . . . .
H02O H -0.702378 -0.043804 -0.277903 0.035 Uiso 1 1 calc R . . . .
H02P H -0.732859 -0.130057 -0.278495 0.035 Uiso 1 1 calc R . . . .
C20 C -1.0393(9) -0.5442(3) -0.07727(18) 0.0465(17) Uani 1 1 d . . . . .
H20A H -1.041691 -0.586390 -0.060069 0.056 Uiso 1 1 calc R . . . .
H20B H -0.924543 -0.554922 -0.095692 0.056 Uiso 1 1 calc R . . . .
C02A C -0.9846(8) -0.2466(3) -0.35866(13) 0.0286(13) Uani 1 1 d . . . . .
H02Q H -1.036343 -0.228285 -0.383447 0.034 Uiso 1 1 calc R . . . .
H02R H -1.000274 -0.299114 -0.356104 0.034 Uiso 1 1 calc R . . . .
C02B C -0.2453(8) -0.9923(3) -0.20844(15) 0.0362(14) Uani 1 1 d . . . . .
H02E H -0.297776 -1.031356 -0.223425 0.043 Uiso 1 1 calc R . . . .
H02F H -0.267486 -0.945283 -0.222128 0.043 Uiso 1 1 calc R . . . .
C02C C -0.9025(8) -0.2272(3) -0.48819(14) 0.0273(12) Uani 1 1 d . . . . .
C02D C 0.0211(8) -0.9559(3) -0.16560(15) 0.0357(14) Uani 1 1 d . . . . .
H02G H 0.119781 -0.979681 -0.146364 0.043 Uiso 1 1 calc R . . . .
C02E C -1.2727(7) -0.2802(2) -0.56133(13) 0.0217(11) Uani 1 1 d . . . . .
H02Z H -1.382349 -0.304128 -0.547460 0.026 Uiso 1 1 calc R . . . .
C02F C -0.0365(10) -1.0856(3) -0.17393(17) 0.0443(16) Uani 1 1 d . . . . .
H02H H 0.077654 -1.096980 -0.155471 0.053 Uiso 1 1 calc R . . . .
H02I H -0.037248 -1.126896 -0.191484 0.053 Uiso 1 1 calc R . . . .
C02G C -0.9620(9) 0.0078(3) -0.32840(17) 0.0374(15) Uani 1 1 d . . . . .
H02S H -0.960945 0.049260 -0.311009 0.045 Uiso 1 1 calc R . . . .
H02T H -1.074604 0.019347 -0.347124 0.045 Uiso 1 1 calc R . . . .
C02H C -0.7399(9) -0.0108(3) -0.34811(17) 0.0379(14) Uani 1 1 d . . . . .
H02U H -0.753930 -0.009701 -0.375715 0.045 Uiso 1 1 calc R . . . .
H02V H -0.641551 0.024165 -0.340598 0.045 Uiso 1 1 calc R . . . .
C02I C -1.4875(7) -0.1478(2) -0.57260(13) 0.0206(11) Uani 1 1 d . . . . .
C02J C -1.6496(8) -0.0150(3) -0.57090(14) 0.0287(13) Uani 1 1 d . . . . .
H02 H -1.770214 -0.028546 -0.583254 0.034 Uiso 1 1 calc R . . . .
C02K C -0.3597(10) -0.5941(3) -0.30720(15) 0.0391(15) Uani 1 1 d . . . . .
H02W H -0.243158 -0.629216 -0.312003 0.047 Uiso 1 1 calc R . . . .
C02L C -1.1461(7) -0.1694(2) -0.54013(12) 0.0211(6) Uani 1 1 d . U . . .
C02M C -0.6436(9) -0.2786(3) -0.44399(14) 0.0308(13) Uani 1 1 d . . . . .
H0AA H -0.739395 -0.309159 -0.431120 0.037 Uiso 1 1 calc R . . . .
H H -0.647866 -0.231640 -0.430640 0.037 Uiso 1 1 calc R . . . .
C02N C 0.5785(9) -0.8505(4) -0.30757(17) 0.0528(19) Uani 1 1 d . . . . .
H02J H 0.671269 -0.820293 -0.294583 0.079 Uiso 1 1 calc GR . . . .
H02K H 0.627357 -0.858660 -0.333390 0.079 Uiso 1 1 calc GR . . . .
H02L H 0.580206 -0.897480 -0.294578 0.079 Uiso 1 1 calc GR . . . .
C02O C -1.5865(9) -0.2212(4) -0.19295(17) 0.0461(17) Uani 1 1 d . . . . .
H02X H -1.643809 -0.218217 -0.167475 0.069 Uiso 1 1 calc GR . . . .
H02Y H -1.673750 -0.248881 -0.208698 0.069 Uiso 1 1 calc GR . . . .
HA H -1.585462 -0.171969 -0.203284 0.069 Uiso 1 1 calc GR . . . .
C25 C -0.4188(9) -0.3160(5) 0.06002(19) 0.062(2) Uani 1 1 d . . . . .
H25A H -0.362723 -0.320090 0.085542 0.093 Uiso 1 1 calc GR . . . .
H25B H -0.330541 -0.287802 0.044508 0.093 Uiso 1 1 calc GR . . . .
H25C H -0.419519 -0.364849 0.049446 0.093 Uiso 1 1 calc GR . . . .
C02Q C -1.3026(8) -0.0467(2) -0.54285(13) 0.0250(12) Uani 1 1 d . . . . .
C02R C -1.2415(8) -0.3101(3) -0.60208(14) 0.0290(13) Uani 1 1 d . . . . .
H1AA H -1.349526 -0.287578 -0.620084 0.035 Uiso 1 1 calc R . . . .
C02S C -1.4649(9) 0.0792(3) -0.54152(15) 0.0351(14) Uani 1 1 d . . . . .
H2AA H -1.461988 0.128423 -0.534179 0.042 Uiso 1 1 calc R . . . .
C02T C -1.2398(9) -0.4536(3) -0.54287(15) 0.0345(14) Uani 1 1 d . . . . .
H3AA H -1.264495 -0.406622 -0.529500 0.041 Uiso 1 1 calc R . . . .
HB H -1.292291 -0.492929 -0.527773 0.041 Uiso 1 1 calc R . . . .
C02U C -0.4198(9) -0.3174(4) -0.44434(16) 0.0440(17) Uani 1 1 d . . . . .
H4AA H -0.363169 -0.319371 -0.418841 0.066 Uiso 1 1 calc GR . . . .
HC H -0.331492 -0.290596 -0.460604 0.066 Uiso 1 1 calc GR . . . .
HD H -0.421315 -0.367009 -0.453794 0.066 Uiso 1 1 calc GR . . . .
C02V C -1.3299(9) -0.4492(3) -0.58415(18) 0.0396(15) Uani 1 1 d . . . . .
H5AA H -1.485598 -0.436806 -0.585614 0.048 Uiso 1 1 calc R . . . .
C02W C -0.2577(10) -1.0679(3) -0.1538(2) 0.0511(18) Uani 1 1 d . . . . .
H02M H -0.242107 -1.069930 -0.126254 0.061 Uiso 1 1 calc R . . . .
H02N H -0.355809 -1.102783 -0.161484 0.061 Uiso 1 1 calc R . . . .
C02X C -0.9598(8) -0.2261(2) -0.53071(12) 0.0222(6) Uani 1 1 d . U . . .
H6AA H -0.834881 -0.216689 -0.546078 0.027 Uiso 1 1 calc R . . . .
C02Y C -0.9120(8) -0.3361(3) -0.57654(15) 0.0297(13) Uani 1 1 d . . . . .
H7AA H -0.757113 -0.334509 -0.574249 0.036 Uiso 1 1 calc R . . . .
C02Z C -1.2014(9) -0.3943(3) -0.60522(15) 0.0335(14) Uani 1 1 d . . . . .
H8AA H -1.191933 -0.407687 -0.632320 0.040 Uiso 1 1 calc R . . . .
C030 C -1.0118(9) -0.2904(3) -0.61093(15) 0.0362(14) Uani 1 1 d . . . . .
H03A H -0.957376 -0.309204 -0.635394 0.043 Uiso 1 1 calc R . . . .
H03B H -0.999014 -0.237646 -0.608942 0.043 Uiso 1 1 calc R . . . .
C031 C -1.0292(10) -0.5452(3) -0.57711(17) 0.0442(16) Uani 1 1 d . . . . .
H03C H -1.030945 -0.586933 -0.559640 0.053 Uiso 1 1 calc R . . . .
H03D H -0.914234 -0.556018 -0.595479 0.053 Uiso 1 1 calc R . . . .
C032 C -1.3062(7) -0.1982(3) -0.55769(14) 0.0255(12) Uani 1 1 d . . . . .
C033 C -1.2950(9) 0.0267(3) -0.53332(15) 0.0315(13) Uani 1 1 d . . . . .
H033 H -1.174376 0.040869 -0.521258 0.038 Uiso 1 1 calc R . . . .
C034 C -0.9720(8) -0.4132(3) -0.58635(15) 0.0313(13) Uani 1 1 d . . . . .
H034 H -0.872030 -0.435709 -0.605654 0.038 Uiso 1 1 calc R . . . .
C035 C -1.4791(8) -0.0702(2) -0.56283(13) 0.0248(11) Uani 1 1 d . . . . .
C036 C -1.2512(10) -0.5267(3) -0.59758(19) 0.0493(17) Uani 1 1 d . . . . .
H03E H -1.234330 -0.527876 -0.625151 0.059 Uiso 1 1 calc R . . . .
H03F H -1.349819 -0.561818 -0.590104 0.059 Uiso 1 1 calc R . . . .
C037 C -1.0066(9) -0.4723(3) -0.55539(17) 0.0397(15) Uani 1 1 d . . . . .
H037 H -0.901473 -0.476648 -0.534614 0.048 Uiso 1 1 calc R . . . .
C038 C -1.6437(9) 0.0576(3) -0.56120(16) 0.0358(14) Uani 1 1 d . . . . .
H038 H -1.757453 0.092851 -0.567551 0.043 Uiso 1 1 calc R . . . .


_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
O2 C9 1.402(7) . ?
O2 C5 1.366(6) . ?
O1 C7 1.261(6) . ?
O003 C013 1.221(6) . ?
O004 C00X 1.349(6) . ?
O004 C01S 1.370(6) . ?
O005 C00W 1.371(6) . ?
O005 C01D 1.384(5) . ?
O4 C23 1.330(6) . ?
O4 C24 1.479(6) . ?
O007 C015 1.321(5) . ?
O007 C01O 1.481(6) . ?
O008 C00Z 1.341(6) . ?
O008 C020 1.448(6) . ?
O009 C01J 1.251(6) . ?
O00A C015 1.204(6) . ?
O3 C23 1.203(6) . ?
O00C C00Z 1.196(6) . ?
O00D C02C 1.347(6) . ?
O00D C02M 1.457(6) . ?
O00E C02I 1.240(6) . ?
O00F C02L 1.346(5) . ?
O00F C02Q 1.390(6) . ?
C7 C6 1.476(8) . ?
C7 C8 1.420(7) . ?
C6 C5 1.398(7) . ?
C6 C1 1.377(7) . ?
O00I C02C 1.197(6) . ?
C9 C10 1.445(7) . ?
C9 C8 1.353(7) . ?
C5 C4 1.390(8) . ?
C10 H10 0.9800 . ?
C10 C23 1.504(7) . ?
C10 C11 1.573(7) . ?
C12 H12 0.9800 . ?
C12 C8 1.500(7) . ?
C12 C13 1.554(7) . ?
C12 C11 1.569(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.369(8) . ?
C00Q C00X 1.347(6) . ?
C00Q C013 1.460(6) . ?
C00Q C01M 1.492(6) . ?
C00R C013 1.499(7) . ?
C00R C01N 1.378(7) . ?
C00R C01S 1.405(7) . ?
C00S H00S 0.9800 . ?
C00S C01A 1.491(7) . ?
C00S C01G 1.585(6) . ?
C00S C01X 1.541(6) . ?
C00T H00T 0.9800 . ?
C00T C00X 1.471(6) . ?
C00T C00Z 1.528(7) . ?
C00T C01K 1.560(7) . ?
C17 H17 0.9800 . ?
C17 C13 1.556(8) . ?
C17 C16 1.588(7) . ?
C17 C18 1.518(8) . ?
C00V H00V 0.9300 . ?
C00V C01S 1.376(7) . ?
C00V C026 1.376(7) . ?
C00W C014 1.479(6) . ?
C00W C01A 1.365(7) . ?
C13 H13 0.9800 . ?
C13 C14 1.521(7) . ?
C15 H15 0.9800 . ?
C15 C16 1.556(9) . ?
C15 C11 1.543(7) . ?
C15 C14 1.524(8) . ?
C011 H011 0.9800 . ?
C011 C01M 1.563(7) . ?
C011 C01T 1.561(8) . ?
C011 C023 1.532(8) . ?
C014 H014 0.9800 . ?
C014 C015 1.508(7) . ?
C014 C01G 1.564(6) . ?
C21 H21 0.9800 . ?
C21 C16 1.493(8) . ?
C21 C22 1.537(8) . ?
C21 C20 1.543(8) . ?
C16 H16 0.9800 . ?
C2 H2 0.9300 . ?
C2 C3 1.403(8) . ?
C019 C01D 1.407(7) . ?
C019 C01F 1.385(7) . ?
C019 C01J 1.471(7) . ?
C01A C01J 1.421(6) . ?
C01B H01B 0.9300 . ?
C01B C01E 1.376(7) . ?
C01B C02K 1.394(8) . ?
C18 H18 0.9800 . ?
C18 C19 1.544(9) . ?
C18 C22 1.545(8) . ?
C01D C01E 1.369(7) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C02K 1.363(7) . ?
C01G H01G 0.9800 . ?
C01G C027 1.542(7) . ?
C11 H11 0.9800 . ?
C01I H01I 0.9800 . ?
C01I C01X 1.536(6) . ?
C01I C021 1.519(7) . ?
C01I C022 1.600(7) . ?
C01K H01K 0.9800 . ?
C01K C01M 1.591(6) . ?
C01K C01Q 1.545(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.516(8) . ?
C01M H01M 0.9800 . ?
C01N H01N 0.9300 . ?
C01N C01R 1.395(7) . ?
C01O H01A 0.9700 . ?
C01O H01C 0.9700 . ?
C01O C02O 1.485(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C01Q H01Q 0.9800 . ?
C01Q C023 1.524(8) . ?
C01Q C02D 1.567(8) . ?
C01R H01R 0.9300 . ?
C01R C026 1.401(8) . ?
C01T H01T 0.9800 . ?
C01T C01Y 1.489(8) . ?
C01T C02D 1.568(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.550(8) . ?
C01V H01V 0.9800 . ?
C01V C02B 1.529(7) . ?
C01V C02D 1.494(8) . ?
C01V C02F 1.552(8) . ?
C3 H3 0.9300 . ?
C01X H01X 0.9800 . ?
C01X C02A 1.538(7) . ?
C01Y H01Y 0.9800 . ?
C01Y C02B 1.549(8) . ?
C01Y C02W 1.559(8) . ?
C01Z H01Z 0.9800 . ?
C01Z C022 1.511(7) . ?
C01Z C028 1.569(7) . ?
C01Z C02G 1.523(7) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 C02N 1.507(8) . ?
C021 H021 0.9800 . ?
C021 C028 1.552(7) . ?
C021 C02H 1.529(7) . ?
C022 H022 0.9800 . ?
C022 C027 1.536(7) . ?
C023 H02C 0.9700 . ?
C023 H02D 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C025 H025 0.9800 . ?
C025 C02E 1.612(6) . ?
C025 C02X 1.545(7) . ?
C025 C02Y 1.531(7) . ?
C026 H026 0.9300 . ?
C027 H027 0.9800 . ?
C027 C02A 1.528(7) . ?
C028 H02O 0.9700 . ?
C028 H02P 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C02A H02Q 0.9700 . ?
C02A H02R 0.9700 . ?
C02B H02E 0.9700 . ?
C02B H02F 0.9700 . ?
C02C C02X 1.531(7) . ?
C02D H02G 0.9800 . ?
C02E H02Z 0.9800 . ?
C02E C02R 1.532(7) . ?
C02E C032 1.482(6) . ?
C02F H02H 0.9700 . ?
C02F H02I 0.9700 . ?
C02F C02W 1.558(9) . ?
C02G H02S 0.9700 . ?
C02G H02T 0.9700 . ?
C02G C02H 1.558(8) . ?
C02H H02U 0.9700 . ?
C02H H02V 0.9700 . ?
C02I C032 1.471(6) . ?
C02I C035 1.454(6) . ?
C02J H02 0.9300 . ?
C02J C035 1.408(7) . ?
C02J C038 1.363(7) . ?
C02K H02W 0.9300 . ?
C02L C02X 1.503(6) . ?
C02L C032 1.336(7) . ?
C02M H0AA 0.9700 . ?
C02M H 0.9700 . ?
C02M C02U 1.500(8) . ?
C02N H02J 0.9600 . ?
C02N H02K 0.9600 . ?
C02N H02L 0.9600 . ?
C02O H02X 0.9600 . ?
C02O H02Y 0.9600 . ?
C02O HA 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C02Q C033 1.378(7) . ?
C02Q C035 1.418(7) . ?
C02R H1AA 0.9800 . ?
C02R C02Z 1.520(7) . ?
C02R C030 1.555(8) . ?
C02S H2AA 0.9300 . ?
C02S C033 1.377(7) . ?
C02S C038 1.413(8) . ?
C02T H3AA 0.9700 . ?
C02T HB 0.9700 . ?
C02T C02V 1.551(8) . ?
C02T C037 1.530(8) . ?
C02U H4AA 0.9600 . ?
C02U HC 0.9600 . ?
C02U HD 0.9600 . ?
C02V H5AA 0.9800 . ?
C02V C02Z 1.533(8) . ?
C02V C036 1.511(8) . ?
C02W H02M 0.9700 . ?
C02W H02N 0.9700 . ?
C02X H6AA 0.9800 . ?
C02Y H7AA 0.9800 . ?
C02Y C030 1.549(7) . ?
C02Y C034 1.528(7) . ?
C02Z H8AA 0.9800 . ?
C02Z C034 1.588(7) . ?
C030 H03A 0.9700 . ?
C030 H03B 0.9700 . ?
C031 H03C 0.9700 . ?
C031 H03D 0.9700 . ?
C031 C036 1.571(8) . ?
C031 C037 1.546(8) . ?
C033 H033 0.9300 . ?
C034 H034 0.9800 . ?
C034 C037 1.549(8) . ?
C036 H03E 0.9700 . ?
C036 H03F 0.9700 . ?
C037 H037 0.9800 . ?
C038 H038 0.9300 . ?

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
C5 O2 C9 117.4(4) . . ?
C00X O004 C01S 117.4(4) . . ?
C00W O005 C01D 117.0(4) . . ?
C23 O4 C24 115.3(4) . . ?
C015 O007 C01O 115.9(4) . . ?
C00Z O008 C020 115.4(4) . . ?
C02C O00D C02M 114.4(4) . . ?
C02L O00F C02Q 116.4(4) . . ?
O1 C7 C6 121.1(5) . . ?
O1 C7 C8 123.4(5) . . ?
C8 C7 C6 115.6(5) . . ?
C5 C6 C7 119.3(5) . . ?
C1 C6 C7 121.8(5) . . ?
C1 C6 C5 118.8(5) . . ?
O2 C9 C10 119.0(4) . . ?
C8 C9 O2 123.3(5) . . ?
C8 C9 C10 117.5(5) . . ?
O2 C5 C6 122.8(5) . . ?
O2 C5 C4 115.4(5) . . ?
C4 C5 C6 121.9(5) . . ?
C9 C10 H10 109.1 . . ?
C9 C10 C23 115.4(4) . . ?
C9 C10 C11 102.6(4) . . ?
C23 C10 H10 109.1 . . ?
C23 C10 C11 111.4(4) . . ?
C11 C10 H10 109.1 . . ?
C8 C12 H12 111.7 . . ?
C8 C12 C13 113.1(4) . . ?
C8 C12 C11 105.1(4) . . ?
C13 C12 H12 111.7 . . ?
C13 C12 C11 102.9(4) . . ?
C11 C12 H12 111.7 . . ?
C7 C8 C12 129.7(5) . . ?
C9 C8 C7 121.4(5) . . ?
C9 C8 C12 108.8(4) . . ?
C6 C1 H1 119.6 . . ?
C6 C1 C2 120.7(5) . . ?
C2 C1 H1 119.6 . . ?
C5 C4 H4 121.2 . . ?
C3 C4 C5 117.7(5) . . ?
C3 C4 H4 121.2 . . ?
C00X C00Q C013 120.6(4) . . ?
C00X C00Q C01M 113.2(4) . . ?
C013 C00Q C01M 126.0(4) . . ?
C01N C00R C013 121.5(4) . . ?
C01N C00R C01S 118.5(4) . . ?
C01S C00R C013 120.0(4) . . ?
C01A C00S H00S 111.6 . . ?
C01A C00S C01G 105.7(4) . . ?
C01A C00S C01X 112.8(4) . . ?
C01G C00S H00S 111.6 . . ?
C01X C00S H00S 111.6 . . ?
C01X C00S C01G 103.0(3) . . ?
C00X C00T H00T 109.1 . . ?
C00X C00T C00Z 113.9(4) . . ?
C00X C00T C01K 104.5(4) . . ?
C00Z C00T H00T 109.1 . . ?
C00Z C00T C01K 111.0(4) . . ?
C01K C00T H00T 109.1 . . ?
C13 C17 H17 108.1 . . ?
C13 C17 C16 103.3(4) . . ?
C16 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C18 C17 C13 125.1(4) . . ?
C18 C17 C16 102.9(4) . . ?
C01S C00V H00V 120.2 . . ?
C026 C00V H00V 120.2 . . ?
C026 C00V C01S 119.6(5) . . ?
O005 C00W C014 118.4(4) . . ?
C01A C00W O005 124.8(4) . . ?
C01A C00W C014 116.4(4) . . ?
O004 C00X C00T 120.4(4) . . ?
C00Q C00X O004 126.2(4) . . ?
C00Q C00X C00T 113.3(4) . . ?
C12 C13 C17 112.8(4) . . ?
C12 C13 H13 114.2 . . ?
C17 C13 H13 114.2 . . ?
C14 C13 C12 100.7(4) . . ?
C14 C13 C17 99.0(4) . . ?
C14 C13 H13 114.2 . . ?
O008 C00Z C00T 110.5(4) . . ?
O00C C00Z O008 124.6(4) . . ?
O00C C00Z C00T 124.8(4) . . ?
C16 C15 H15 113.9 . . ?
C11 C15 H15 113.9 . . ?
C11 C15 C16 111.6(4) . . ?
C14 C15 H15 113.9 . . ?
C14 C15 C16 100.5(4) . . ?
C14 C15 C11 101.6(4) . . ?
C01M C011 H011 113.9 . . ?
C01T C011 H011 113.9 . . ?
C01T C011 C01M 113.2(4) . . ?
C023 C011 H011 113.9 . . ?
C023 C011 C01M 99.7(4) . . ?
C023 C011 C01T 100.8(4) . . ?
O4 C23 C10 111.5(4) . . ?
O3 C23 O4 123.9(5) . . ?
O3 C23 C10 124.5(4) . . ?
O003 C013 C00Q 125.8(4) . . ?
O003 C013 C00R 121.2(4) . . ?
C00Q C013 C00R 113.0(4) . . ?
C00W C014 H014 109.7 . . ?
C00W C014 C015 113.5(4) . . ?
C00W C014 C01G 102.7(4) . . ?
C015 C014 H014 109.7 . . ?
C015 C014 C01G 111.5(4) . . ?
C01G C014 H014 109.7 . . ?
O007 C015 C014 110.0(4) . . ?
O00A C015 O007 124.2(5) . . ?
O00A C015 C014 125.8(4) . . ?
C16 C21 H21 114.6 . . ?
C16 C21 C22 105.4(4) . . ?
C16 C21 C20 107.0(5) . . ?
C22 C21 H21 114.6 . . ?
C22 C21 C20 99.1(4) . . ?
C20 C21 H21 114.6 . . ?
C17 C16 H16 108.9 . . ?
C15 C16 C17 101.6(4) . . ?
C15 C16 H16 108.9 . . ?
C21 C16 C17 103.2(4) . . ?
C21 C16 C15 124.3(5) . . ?
C21 C16 H16 108.9 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(5) . . ?
C3 C2 H2 120.6 . . ?
C01D C019 C01J 120.3(4) . . ?
C01F C019 C01D 118.1(5) . . ?
C01F C019 C01J 121.6(4) . . ?
C00W C01A C00S 109.0(4) . . ?
C00W C01A C01J 120.9(5) . . ?
C01J C01A C00S 130.1(4) . . ?
C01E C01B H01B 119.7 . . ?
C01E C01B C02K 120.7(5) . . ?
C02K C01B H01B 119.7 . . ?
C17 C18 H18 115.4 . . ?
C17 C18 C19 106.3(4) . . ?
C17 C18 C22 103.1(4) . . ?
C19 C18 H18 115.4 . . ?
C19 C18 C22 99.2(4) . . ?
C22 C18 H18 115.4 . . ?
O005 C01D C019 121.7(4) . . ?
C01E C01D O005 117.2(4) . . ?
C01E C01D C019 121.1(4) . . ?
C01B C01E H01E 120.4 . . ?
C01D C01E C01B 119.3(5) . . ?
C01D C01E H01E 120.4 . . ?
C019 C01F H01F 119.4 . . ?
C02K C01F C019 121.2(5) . . ?
C02K C01F H01F 119.4 . . ?
C00S C01G H01G 112.0 . . ?
C014 C01G C00S 105.9(3) . . ?
C014 C01G H01G 112.0 . . ?
C027 C01G C00S 102.6(4) . . ?
C027 C01G C014 111.9(4) . . ?
C027 C01G H01G 112.0 . . ?
C10 C11 H11 111.7 . . ?
C12 C11 C10 105.9(4) . . ?
C12 C11 H11 111.7 . . ?
C15 C11 C10 112.4(4) . . ?
C15 C11 C12 102.8(4) . . ?
C15 C11 H11 111.7 . . ?
C01X C01I H01I 107.5 . . ?
C01X C01I C022 104.4(4) . . ?
C021 C01I H01I 107.5 . . ?
C021 C01I C01X 126.4(4) . . ?
C021 C01I C022 102.4(4) . . ?
C022 C01I H01I 107.5 . . ?
O009 C01J C019 122.7(4) . . ?
O009 C01J C01A 122.4(4) . . ?
C01A C01J C019 114.9(4) . . ?
C00T C01K H01K 112.0 . . ?
C00T C01K C01M 106.1(4) . . ?
C01M C01K H01K 112.0 . . ?
C01Q C01K C00T 112.5(4) . . ?
C01Q C01K H01K 112.0 . . ?
C01Q C01K C01M 101.5(4) . . ?
O4 C24 H24A 110.5 . . ?
O4 C24 H24B 110.5 . . ?
O4 C24 C25 106.0(4) . . ?
H24A C24 H24B 108.7 . . ?
C25 C24 H24A 110.5 . . ?
C25 C24 H24B 110.5 . . ?
C00Q C01M C011 115.4(4) . . ?
C00Q C01M C01K 102.8(4) . . ?
C00Q C01M H01M 111.7 . . ?
C011 C01M C01K 102.6(3) . . ?
C011 C01M H01M 111.7 . . ?
C01K C01M H01M 111.7 . . ?
C00R C01N H01N 119.2 . . ?
C00R C01N C01R 121.7(5) . . ?
C01R C01N H01N 119.2 . . ?
O007 C01O H01A 110.2 . . ?
O007 C01O H01C 110.2 . . ?
O007 C01O C02O 107.7(4) . . ?
H01A C01O H01C 108.5 . . ?
C02O C01O H01A 110.2 . . ?
C02O C01O H01C 110.2 . . ?
C13 C14 C15 95.8(4) . . ?
C13 C14 H14A 112.6 . . ?
C13 C14 H14B 112.6 . . ?
C15 C14 H14A 112.6 . . ?
C15 C14 H14B 112.6 . . ?
H14A C14 H14B 110.1 . . ?
C01K C01Q H01Q 113.3 . . ?
C01K C01Q C02D 111.6(4) . . ?
C023 C01Q C01K 102.1(4) . . ?
C023 C01Q H01Q 113.3 . . ?
C023 C01Q C02D 102.1(4) . . ?
C02D C01Q H01Q 113.3 . . ?
C01N C01R H01R 121.0 . . ?
C01N C01R C026 118.1(5) . . ?
C026 C01R H01R 121.0 . . ?
O004 C01S C00R 122.3(4) . . ?
O004 C01S C00V 116.7(4) . . ?
C00V C01S C00R 120.9(4) . . ?
C011 C01T H01T 108.4 . . ?
C011 C01T C02D 103.1(4) . . ?
C01Y C01T C011 124.1(5) . . ?
C01Y C01T H01T 108.4 . . ?
C01Y C01T C02D 103.4(4) . . ?
C02D C01T H01T 108.4 . . ?
C18 C19 H19A 110.9 . . ?
C18 C19 H19B 110.9 . . ?
C18 C19 C20 104.3(5) . . ?
H19A C19 H19B 108.9 . . ?
C20 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C02B C01V H01V 114.9 . . ?
C02B C01V C02F 99.3(4) . . ?
C02D C01V H01V 114.9 . . ?
C02D C01V C02B 105.0(4) . . ?
C02D C01V C02F 106.1(4) . . ?
C02F C01V H01V 114.9 . . ?
C4 C3 C2 122.0(6) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C00S C01X H01X 114.4 . . ?
C01I C01X C00S 112.7(4) . . ?
C01I C01X H01X 114.4 . . ?
C01I C01X C02A 98.7(4) . . ?
C02A C01X C00S 100.4(4) . . ?
C02A C01X H01X 114.4 . . ?
C01T C01Y H01Y 115.6 . . ?
C01T C01Y C02B 104.4(4) . . ?
C01T C01Y C02W 105.4(5) . . ?
C02B C01Y H01Y 115.6 . . ?
C02B C01Y C02W 98.2(4) . . ?
C02W C01Y H01Y 115.6 . . ?
C022 C01Z H01Z 114.3 . . ?
C022 C01Z C028 105.6(4) . . ?
C022 C01Z C02G 108.3(4) . . ?
C028 C01Z H01Z 114.3 . . ?
C02G C01Z H01Z 114.3 . . ?
C02G C01Z C028 98.6(4) . . ?
O008 C020 H02A 110.3 . . ?
O008 C020 H02B 110.3 . . ?
O008 C020 C02N 106.9(4) . . ?
H02A C020 H02B 108.6 . . ?
C02N C020 H02A 110.3 . . ?
C02N C020 H02B 110.3 . . ?
C01I C021 H021 114.4 . . ?
C01I C021 C028 104.3(4) . . ?
C01I C021 C02H 108.7(4) . . ?
C028 C021 H021 114.4 . . ?
C02H C021 H021 114.4 . . ?
C02H C021 C028 99.3(4) . . ?
C01I C022 H022 109.1 . . ?
C01Z C022 C01I 102.8(4) . . ?
C01Z C022 H022 109.1 . . ?
C01Z C022 C027 124.7(4) . . ?
C027 C022 C01I 100.8(4) . . ?
C027 C022 H022 109.1 . . ?
C011 C023 H02C 112.9 . . ?
C011 C023 H02D 112.9 . . ?
C01Q C023 C011 94.3(4) . . ?
C01Q C023 H02C 112.9 . . ?
C01Q C023 H02D 112.9 . . ?
H02C C023 H02D 110.3 . . ?
C21 C22 C18 94.8(4) . . ?
C21 C22 H22A 112.8 . . ?
C21 C22 H22B 112.8 . . ?
C18 C22 H22A 112.8 . . ?
C18 C22 H22B 112.8 . . ?
H22A C22 H22B 110.2 . . ?
C02E C025 H025 111.9 . . ?
C02X C025 H025 111.9 . . ?
C02X C025 C02E 106.8(4) . . ?
C02Y C025 H025 111.9 . . ?
C02Y C025 C02E 101.5(4) . . ?
C02Y C025 C02X 112.3(4) . . ?
C00V C026 C01R 121.0(5) . . ?
C00V C026 H026 119.5 . . ?
C01R C026 H026 119.5 . . ?
C01G C027 H027 113.6 . . ?
C022 C027 C01G 112.2(4) . . ?
C022 C027 H027 113.6 . . ?
C02A C027 C01G 101.4(4) . . ?
C02A C027 C022 101.2(4) . . ?
C02A C027 H027 113.6 . . ?
C01Z C028 H02O 113.1 . . ?
C01Z C028 H02P 113.1 . . ?
C021 C028 C01Z 92.9(4) . . ?
C021 C028 H02O 113.1 . . ?
C021 C028 H02P 113.1 . . ?
H02O C028 H02P 110.5 . . ?
C21 C20 C19 102.5(5) . . ?
C21 C20 H20A 111.3 . . ?
C21 C20 H20B 111.3 . . ?
C19 C20 H20A 111.3 . . ?
C19 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
C01X C02A H02Q 112.7 . . ?
C01X C02A H02R 112.7 . . ?
C027 C02A C01X 95.4(4) . . ?
C027 C02A H02Q 112.7 . . ?
C027 C02A H02R 112.7 . . ?
H02Q C02A H02R 110.1 . . ?
C01V C02B C01Y 95.0(4) . . ?
C01V C02B H02E 112.7 . . ?
C01V C02B H02F 112.7 . . ?
C01Y C02B H02E 112.7 . . ?
C01Y C02B H02F 112.7 . . ?
H02E C02B H02F 110.2 . . ?
O00D C02C C02X 108.5(4) . . ?
O00I C02C O00D 124.7(5) . . ?
O00I C02C C02X 126.8(4) . . ?
C01Q C02D C01T 101.8(4) . . ?
C01Q C02D H02G 108.6 . . ?
C01T C02D H02G 108.6 . . ?
C01V C02D C01Q 124.3(4) . . ?
C01V C02D C01T 103.9(4) . . ?
C01V C02D H02G 108.6 . . ?
C025 C02E H02Z 111.7 . . ?
C02R C02E C025 102.7(4) . . ?
C02R C02E H02Z 111.7 . . ?
C032 C02E C025 102.3(4) . . ?
C032 C02E H02Z 111.7 . . ?
C032 C02E C02R 116.0(4) . . ?
C01V C02F H02H 111.4 . . ?
C01V C02F H02I 111.4 . . ?
C01V C02F C02W 102.0(4) . . ?
H02H C02F H02I 109.2 . . ?
C02W C02F H02H 111.4 . . ?
C02W C02F H02I 111.4 . . ?
C01Z C02G H02S 111.2 . . ?
C01Z C02G H02T 111.2 . . ?
C01Z C02G C02H 102.7(4) . . ?
H02S C02G H02T 109.1 . . ?
C02H C02G H02S 111.2 . . ?
C02H C02G H02T 111.2 . . ?
C021 C02H C02G 103.9(4) . . ?
C021 C02H H02U 111.0 . . ?
C021 C02H H02V 111.0 . . ?
C02G C02H H02U 111.0 . . ?
C02G C02H H02V 111.0 . . ?
H02U C02H H02V 109.0 . . ?
O00E C02I C032 123.6(4) . . ?
O00E C02I C035 122.5(4) . . ?
C035 C02I C032 113.8(4) . . ?
C035 C02J H02 118.9 . . ?
C038 C02J H02 118.9 . . ?
C038 C02J C035 122.1(5) . . ?
C01B C02K H02W 120.2 . . ?
C01F C02K C01B 119.5(5) . . ?
C01F C02K H02W 120.2 . . ?
O00F C02L C02X 118.4(4) . . ?
C032 C02L O00F 128.0(4) . . ?
C032 C02L C02X 113.4(4) . . ?
O00D C02M H0AA 110.3 . . ?
O00D C02M H 110.3 . . ?
O00D C02M C02U 107.2(4) . . ?
H0AA C02M H 108.5 . . ?
C02U C02M H0AA 110.3 . . ?
C02U C02M H 110.3 . . ?
C020 C02N H02J 109.5 . . ?
C020 C02N H02K 109.5 . . ?
C020 C02N H02L 109.5 . . ?
H02J C02N H02K 109.5 . . ?
H02J C02N H02L 109.5 . . ?
H02K C02N H02L 109.5 . . ?
C01O C02O H02X 109.5 . . ?
C01O C02O H02Y 109.5 . . ?
C01O C02O HA 109.5 . . ?
H02X C02O H02Y 109.5 . . ?
H02X C02O HA 109.5 . . ?
H02Y C02O HA 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O00F C02Q C035 120.7(4) . . ?
C033 C02Q O00F 117.7(4) . . ?
C033 C02Q C035 121.6(4) . . ?
C02E C02R H1AA 113.3 . . ?
C02E C02R C030 100.7(4) . . ?
C02Z C02R C02E 115.3(4) . . ?
C02Z C02R H1AA 113.3 . . ?
C02Z C02R C030 99.2(4) . . ?
C030 C02R H1AA 113.3 . . ?
C033 C02S H2AA 120.4 . . ?
C033 C02S C038 119.2(5) . . ?
C038 C02S H2AA 120.4 . . ?
H3AA C02T HB 110.3 . . ?
C02V C02T H3AA 112.8 . . ?
C02V C02T HB 112.8 . . ?
C037 C02T H3AA 112.8 . . ?
C037 C02T HB 112.8 . . ?
C037 C02T C02V 94.6(4) . . ?
C02M C02U H4AA 109.5 . . ?
C02M C02U HC 109.5 . . ?
C02M C02U HD 109.5 . . ?
H4AA C02U HC 109.5 . . ?
H4AA C02U HD 109.5 . . ?
HC C02U HD 109.5 . . ?
C02T C02V H5AA 114.2 . . ?
C02Z C02V C02T 105.1(4) . . ?
C02Z C02V H5AA 114.2 . . ?
C036 C02V C02T 99.6(4) . . ?
C036 C02V H5AA 114.2 . . ?
C036 C02V C02Z 108.1(5) . . ?
C01Y C02W H02M 110.9 . . ?
C01Y C02W H02N 110.9 . . ?
C02F C02W C01Y 104.5(5) . . ?
C02F C02W H02M 110.9 . . ?
C02F C02W H02N 110.9 . . ?
H02M C02W H02N 108.9 . . ?
C025 C02X H6AA 109.9 . . ?
C02C C02X C025 110.9(4) . . ?
C02C C02X H6AA 109.9 . . ?
C02L C02X C025 103.4(4) . . ?
C02L C02X C02C 112.6(4) . . ?
C02L C02X H6AA 109.9 . . ?
C025 C02Y H7AA 113.2 . . ?
C025 C02Y C030 102.4(4) . . ?
C030 C02Y H7AA 113.2 . . ?
C034 C02Y C025 113.2(4) . . ?
C034 C02Y H7AA 113.2 . . ?
C034 C02Y C030 100.5(4) . . ?
C02R C02Z C02V 124.9(5) . . ?
C02R C02Z H8AA 108.8 . . ?
C02R C02Z C034 103.2(4) . . ?
C02V C02Z H8AA 108.8 . . ?
C02V C02Z C034 101.1(4) . . ?
C034 C02Z H8AA 108.8 . . ?
C02R C030 H03A 113.1 . . ?
C02R C030 H03B 113.1 . . ?
C02Y C030 C02R 93.3(4) . . ?
C02Y C030 H03A 113.1 . . ?
C02Y C030 H03B 113.1 . . ?
H03A C030 H03B 110.4 . . ?
H03C C031 H03D 109.2 . . ?
C036 C031 H03C 111.3 . . ?
C036 C031 H03D 111.3 . . ?
C037 C031 H03C 111.3 . . ?
C037 C031 H03D 111.3 . . ?
C037 C031 C036 102.1(4) . . ?
C02I C032 C02E 127.0(4) . . ?
C02L C032 C02E 113.8(4) . . ?
C02L C032 C02I 119.1(4) . . ?
C02Q C033 H033 119.8 . . ?
C02S C033 C02Q 120.5(5) . . ?
C02S C033 H033 119.8 . . ?
C02Y C034 C02Z 102.1(4) . . ?
C02Y C034 H034 109.0 . . ?
C02Y C034 C037 122.6(4) . . ?
C02Z C034 H034 109.0 . . ?
C037 C034 C02Z 104.1(4) . . ?
C037 C034 H034 109.0 . . ?
C02J C035 C02I 122.0(4) . . ?
C02J C035 C02Q 116.4(4) . . ?
C02Q C035 C02I 121.6(4) . . ?
C02V C036 C031 104.1(5) . . ?
C02V C036 H03E 110.9 . . ?
C02V C036 H03F 110.9 . . ?
C031 C036 H03E 110.9 . . ?
C031 C036 H03F 110.9 . . ?
H03E C036 H03F 109.0 . . ?
C02T C037 C031 98.8(5) . . ?
C02T C037 C034 104.5(4) . . ?
C02T C037 H037 115.2 . . ?
C031 C037 C034 106.1(5) . . ?
C031 C037 H037 115.2 . . ?
C034 C037 H037 115.2 . . ?
C02J C038 C02S 120.1(5) . . ?
C02J C038 H038 120.0 . . ?
C02S C038 H038 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
O2 C9 C10 C23 61.3(6) . . . . ?
O2 C9 C10 C11 -177.3(4) . . . . ?
O2 C9 C8 C7 1.2(7) . . . . ?
O2 C9 C8 C12 177.7(4) . . . . ?
O2 C5 C4 C3 -178.4(5) . . . . ?
O1 C7 C6 C5 -175.1(5) . . . . ?
O1 C7 C6 C1 7.0(7) . . . . ?
O1 C7 C8 C9 174.1(5) . . . . ?
O1 C7 C8 C12 -1.6(8) . . . . ?
O005 C00W C014 C015 61.0(5) . . . . ?
O005 C00W C014 C01G -178.5(4) . . . . ?
O005 C00W C01A C00S 178.8(4) . . . . ?
O005 C00W C01A C01J -0.6(7) . . . . ?
O005 C01D C01E C01B 180.0(4) . . . . ?
O00D C02C C02X C025 78.7(5) . . . . ?
O00D C02C C02X C02L -166.0(4) . . . . ?
O00E C02I C032 C02E -2.0(8) . . . . ?
O00E C02I C032 C02L 175.0(4) . . . . ?
O00E C02I C035 C02J 6.5(7) . . . . ?
O00E C02I C035 C02Q -176.8(4) . . . . ?
O00F C02L C02X C025 179.7(4) . . . . ?
O00F C02L C02X C02C 59.9(5) . . . . ?
O00F C02L C032 C02E 179.6(4) . . . . ?
O00F C02L C032 C02I 2.3(7) . . . . ?
O00F C02Q C033 C02S -178.0(4) . . . . ?
O00F C02Q C035 C02I 1.5(7) . . . . ?
O00F C02Q C035 C02J 178.4(4) . . . . ?
C7 C6 C5 O2 0.9(7) . . . . ?
C7 C6 C5 C4 -179.2(5) . . . . ?
C7 C6 C1 C2 178.1(5) . . . . ?
C6 C7 C8 C9 -4.6(7) . . . . ?
C6 C7 C8 C12 179.7(4) . . . . ?
C6 C5 C4 C3 1.7(8) . . . . ?
C6 C1 C2 C3 0.3(8) . . . . ?
O00I C02C C02X C025 -99.7(6) . . . . ?
O00I C02C C02X C02L 15.6(7) . . . . ?
C9 O2 C5 C6 -4.5(7) . . . . ?
C9 O2 C5 C4 175.7(4) . . . . ?
C9 C10 C23 O4 -166.1(4) . . . . ?
C9 C10 C23 O3 15.6(8) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C9 C10 C11 C15 112.3(4) . . . . ?
C5 O2 C9 C10 178.3(4) . . . . ?
C5 O2 C9 C8 3.5(7) . . . . ?
C5 C6 C1 C2 0.2(8) . . . . ?
C5 C4 C3 C2 -1.1(8) . . . . ?
C10 C9 C8 C7 -173.7(4) . . . . ?
C10 C9 C8 C12 2.8(6) . . . . ?
C12 C13 C14 C15 56.4(5) . . . . ?
C8 C7 C6 C5 3.6(7) . . . . ?
C8 C7 C6 C1 -174.3(5) . . . . ?
C8 C9 C10 C23 -123.6(5) . . . . ?
C8 C9 C10 C11 -2.2(6) . . . . ?
C8 C12 C13 C17 -178.4(4) . . . . ?
C8 C12 C13 C14 77.0(5) . . . . ?
C8 C12 C11 C10 0.7(5) . . . . ?
C8 C12 C11 C15 -117.4(4) . . . . ?
C1 C6 C5 O2 178.8(4) . . . . ?
C1 C6 C5 C4 -1.3(7) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C00R C01N C01R C026 0.5(7) . . . . ?
C00S C01A C01J O009 -4.1(7) . . . . ?
C00S C01A C01J C019 176.2(4) . . . . ?
C00S C01G C027 C022 -73.2(5) . . . . ?
C00S C01G C027 C02A 34.1(5) . . . . ?
C00S C01X C02A C027 57.2(4) . . . . ?
C00T C01K C01M C00Q 0.4(4) . . . . ?
C00T C01K C01M C011 -119.7(4) . . . . ?
C00T C01K C01Q C023 78.0(5) . . . . ?
C00T C01K C01Q C02D -173.6(4) . . . . ?
C17 C13 C14 C15 -59.1(4) . . . . ?
C17 C18 C19 C20 73.2(6) . . . . ?
C17 C18 C22 C21 -52.2(5) . . . . ?
C00W O005 C01D C019 -5.4(6) . . . . ?
C00W O005 C01D C01E 175.3(4) . . . . ?
C00W C014 C015 O007 -166.0(4) . . . . ?
C00W C014 C015 O00A 16.2(7) . . . . ?
C00W C014 C01G C00S 2.6(4) . . . . ?
C00W C014 C01G C027 113.6(4) . . . . ?
C00W C01A C01J O009 175.1(4) . . . . ?
C00W C01A C01J C019 -4.6(6) . . . . ?
C00X O004 C01S C00R 5.9(6) . . . . ?
C00X O004 C01S C00V -176.4(4) . . . . ?
C00X C00Q C013 O003 -175.5(4) . . . . ?
C00X C00Q C013 C00R 7.2(6) . . . . ?
C00X C00Q C01M C011 112.0(5) . . . . ?
C00X C00Q C01M C01K 1.1(5) . . . . ?
C00X C00T C00Z O008 165.0(4) . . . . ?
C00X C00T C00Z O00C -19.0(7) . . . . ?
C00X C00T C01K C01M -1.6(4) . . . . ?
C00X C00T C01K C01Q -111.7(4) . . . . ?
C13 C12 C8 C7 62.6(6) . . . . ?
C13 C12 C8 C9 -113.5(5) . . . . ?
C13 C12 C11 C10 119.3(4) . . . . ?
C13 C12 C11 C15 1.2(5) . . . . ?
C13 C17 C16 C15 -1.6(5) . . . . ?
C13 C17 C16 C21 128.1(4) . . . . ?
C13 C17 C18 C19 174.9(5) . . . . ?
C13 C17 C18 C22 -81.3(6) . . . . ?
C00Z O008 C020 C02N 175.5(5) . . . . ?
C00Z C00T C00X O004 -59.6(6) . . . . ?
C00Z C00T C00X C00Q 123.9(4) . . . . ?
C00Z C00T C01K C01M -124.9(4) . . . . ?
C00Z C00T C01K C01Q 125.0(4) . . . . ?
C011 C01T C01Y C02B 83.0(6) . . . . ?
C011 C01T C01Y C02W -174.1(5) . . . . ?
C011 C01T C02D C01Q 1.6(5) . . . . ?
C011 C01T C02D C01V -128.5(4) . . . . ?
C23 O4 C24 C25 -175.5(5) . . . . ?
C23 C10 C11 C12 124.8(4) . . . . ?
C23 C10 C11 C15 -123.7(4) . . . . ?
C013 C00Q C00X O004 -3.2(7) . . . . ?
C013 C00Q C00X C00T 173.1(4) . . . . ?
C013 C00Q C01M C011 -63.2(6) . . . . ?
C013 C00Q C01M C01K -174.1(4) . . . . ?
C013 C00R C01N C01R -178.4(4) . . . . ?
C013 C00R C01S O004 -1.5(7) . . . . ?
C013 C00R C01S C00V -179.1(4) . . . . ?
C014 C00W C01A C00S 6.3(5) . . . . ?
C014 C00W C01A C01J -173.1(4) . . . . ?
C014 C01G C027 C022 173.7(4) . . . . ?
C014 C01G C027 C02A -79.0(4) . . . . ?
C015 O007 C01O C02O -176.1(4) . . . . ?
C015 C014 C01G C00S 124.4(4) . . . . ?
C015 C014 C01G C027 -124.5(4) . . . . ?
C16 C17 C13 C12 -68.4(5) . . . . ?
C16 C17 C13 C14 37.3(5) . . . . ?
C16 C17 C18 C19 -68.4(5) . . . . ?
C16 C17 C18 C22 35.4(5) . . . . ?
C16 C15 C11 C10 174.1(4) . . . . ?
C16 C15 C11 C12 -72.4(5) . . . . ?
C16 C15 C14 C13 58.8(5) . . . . ?
C16 C21 C22 C18 50.9(5) . . . . ?
C16 C21 C20 C19 -70.2(5) . . . . ?
C019 C01D C01E C01B 0.6(7) . . . . ?
C019 C01F C02K C01B 3.1(8) . . . . ?
C01A C00S C01G C014 0.6(5) . . . . ?
C01A C00S C01G C027 -116.8(4) . . . . ?
C01A C00S C01X C01I -179.0(4) . . . . ?
C01A C00S C01X C02A 76.9(4) . . . . ?
C01A C00W C014 C015 -126.1(4) . . . . ?
C01A C00W C014 C01G -5.6(5) . . . . ?
C18 C17 C13 C12 48.2(6) . . . . ?
C18 C17 C13 C14 153.9(5) . . . . ?
C18 C17 C16 C15 -132.9(4) . . . . ?
C18 C17 C16 C21 -3.2(5) . . . . ?
C18 C19 C20 C21 -3.3(6) . . . . ?
C01D O005 C00W C014 178.1(4) . . . . ?
C01D O005 C00W C01A 5.8(6) . . . . ?
C01D C019 C01F C02K -0.8(7) . . . . ?
C01D C019 C01J O009 -174.9(4) . . . . ?
C01D C019 C01J C01A 4.8(6) . . . . ?
C01E C01B C02K C01F -3.6(8) . . . . ?
C01F C019 C01D O005 179.6(4) . . . . ?
C01F C019 C01D C01E -1.1(7) . . . . ?
C01F C019 C01J O009 5.7(7) . . . . ?
C01F C019 C01J C01A -174.6(4) . . . . ?
C01G C00S C01A C00W -4.0(5) . . . . ?
C01G C00S C01A C01J 175.3(4) . . . . ?
C01G C00S C01X C01I 67.6(5) . . . . ?
C01G C00S C01X C02A -36.5(4) . . . . ?
C01G C014 C015 O007 78.6(5) . . . . ?
C01G C014 C015 O00A -99.2(5) . . . . ?
C01G C027 C02A C01X -56.4(4) . . . . ?
C11 C10 C23 O4 77.5(5) . . . . ?
C11 C10 C23 O3 -100.9(6) . . . . ?
C11 C12 C8 C7 174.1(5) . . . . ?
C11 C12 C8 C9 -2.0(5) . . . . ?
C11 C12 C13 C17 68.7(5) . . . . ?
C11 C12 C13 C14 -35.8(5) . . . . ?
C11 C15 C16 C17 72.3(5) . . . . ?
C11 C15 C16 C21 -42.7(6) . . . . ?
C11 C15 C14 C13 -56.0(5) . . . . ?
C01I C01X C02A C027 -57.9(4) . . . . ?
C01I C021 C028 C01Z -53.6(4) . . . . ?
C01I C021 C02H C02G 73.1(5) . . . . ?
C01I C022 C027 C01G 71.4(5) . . . . ?
C01I C022 C027 C02A -35.9(4) . . . . ?
C01J C019 C01D O005 0.1(7) . . . . ?
C01J C019 C01D C01E 179.5(4) . . . . ?
C01J C019 C01F C02K 178.6(5) . . . . ?
C01K C00T C00X O004 179.0(4) . . . . ?
C01K C00T C00X C00Q 2.5(5) . . . . ?
C01K C00T C00Z O008 -77.3(5) . . . . ?
C01K C00T C00Z O00C 98.7(6) . . . . ?
C01K C01Q C023 C011 58.5(5) . . . . ?
C01K C01Q C02D C01T -73.7(5) . . . . ?
C01K C01Q C02D C01V 42.3(6) . . . . ?
C24 O4 C23 O3 2.3(8) . . . . ?
C24 O4 C23 C10 -176.1(4) . . . . ?
C01M C00Q C00X O004 -178.7(4) . . . . ?
C01M C00Q C00X C00T -2.4(5) . . . . ?
C01M C00Q C013 O003 -0.7(7) . . . . ?
C01M C00Q C013 C00R -178.0(4) . . . . ?
C01M C011 C01T C01Y -47.7(7) . . . . ?
C01M C011 C01T C02D 68.6(5) . . . . ?
C01M C011 C023 C01Q -58.6(4) . . . . ?
C01M C01K C01Q C023 -34.9(5) . . . . ?
C01M C01K C01Q C02D 73.4(5) . . . . ?
C01N C00R C013 O003 -3.7(7) . . . . ?
C01N C00R C013 C00Q 173.7(4) . . . . ?
C01N C00R C01S O004 179.9(4) . . . . ?
C01N C00R C01S C00V 2.2(7) . . . . ?
C01N C01R C026 C00V -3.9(8) . . . . ?
C01O O007 C015 O00A 3.9(7) . . . . ?
C01O O007 C015 C014 -174.0(4) . . . . ?
C14 C15 C16 C17 -34.8(5) . . . . ?
C14 C15 C16 C21 -149.7(5) . . . . ?
C14 C15 C11 C10 -79.6(5) . . . . ?
C14 C15 C11 C12 33.9(5) . . . . ?
C01Q C01K C01M C00Q 118.1(4) . . . . ?
C01Q C01K C01M C011 -2.0(5) . . . . ?
C01S O004 C00X C00Q -3.7(6) . . . . ?
C01S O004 C00X C00T -179.8(4) . . . . ?
C01S C00R C013 O003 177.6(4) . . . . ?
C01S C00R C013 C00Q -4.9(6) . . . . ?
C01S C00R C01N C01R 0.3(7) . . . . ?
C01S C00V C026 C01R 6.4(8) . . . . ?
C01T C011 C01M C00Q -179.4(4) . . . . ?
C01T C011 C01M C01K -68.4(5) . . . . ?
C01T C011 C023 C01Q 57.4(4) . . . . ?
C01T C01Y C02B C01V 50.3(5) . . . . ?
C01T C01Y C02W C02F -73.0(6) . . . . ?
C19 C18 C22 C21 57.1(5) . . . . ?
C01V C02F C02W C01Y 2.1(6) . . . . ?
C01X C00S C01A C00W -115.7(4) . . . . ?
C01X C00S C01A C01J 63.6(6) . . . . ?
C01X C00S C01G C014 119.2(4) . . . . ?
C01X C00S C01G C027 1.7(5) . . . . ?
C01X C01I C021 C028 -81.0(5) . . . . ?
C01X C01I C021 C02H 173.8(4) . . . . ?
C01X C01I C022 C01Z 129.1(4) . . . . ?
C01X C01I C022 C027 -0.5(5) . . . . ?
C01Y C01T C02D C01Q 131.9(4) . . . . ?
C01Y C01T C02D C01V 1.8(5) . . . . ?
C01Z C022 C027 C01G -42.5(6) . . . . ?
C01Z C022 C027 C02A -149.8(4) . . . . ?
C01Z C02G C02H C021 -2.9(6) . . . . ?
C020 O008 C00Z O00C -1.3(7) . . . . ?
C020 O008 C00Z C00T 174.7(4) . . . . ?
C021 C01I C01X C00S 48.6(6) . . . . ?
C021 C01I C01X C02A 153.8(4) . . . . ?
C021 C01I C022 C01Z -4.0(5) . . . . ?
C021 C01I C022 C027 -133.6(4) . . . . ?
C022 C01I C01X C00S -69.0(5) . . . . ?
C022 C01I C01X C02A 36.1(4) . . . . ?
C022 C01I C021 C028 37.5(4) . . . . ?
C022 C01I C021 C02H -67.7(5) . . . . ?
C022 C01Z C028 C021 51.2(4) . . . . ?
C022 C01Z C02G C02H -70.0(5) . . . . ?
C022 C027 C02A C01X 59.2(4) . . . . ?
C023 C011 C01M C00Q -73.1(5) . . . . ?
C023 C011 C01M C01K 37.8(4) . . . . ?
C023 C011 C01T C01Y -153.3(5) . . . . ?
C023 C011 C01T C02D -37.0(5) . . . . ?
C023 C01Q C02D C01T 34.7(5) . . . . ?
C023 C01Q C02D C01V 150.6(5) . . . . ?
C22 C21 C16 C17 -30.5(5) . . . . ?
C22 C21 C16 C15 83.7(6) . . . . ?
C22 C21 C20 C19 39.1(6) . . . . ?
C22 C18 C19 C20 -33.5(6) . . . . ?
C025 C02E C02R C02Z 67.8(5) . . . . ?
C025 C02E C02R C030 -37.9(4) . . . . ?
C025 C02E C032 C02I 175.0(4) . . . . ?
C025 C02E C032 C02L -2.1(5) . . . . ?
C025 C02Y C030 C02R -57.8(4) . . . . ?
C025 C02Y C034 C02Z 72.6(5) . . . . ?
C025 C02Y C034 C037 -43.1(6) . . . . ?
C026 C00V C01S O004 176.7(4) . . . . ?
C026 C00V C01S C00R -5.6(7) . . . . ?
C028 C01Z C022 C01I -30.5(5) . . . . ?
C028 C01Z C022 C027 82.5(5) . . . . ?
C028 C01Z C02G C02H 39.8(5) . . . . ?
C028 C021 C02H C02G -35.6(5) . . . . ?
C20 C21 C16 C17 74.3(5) . . . . ?
C20 C21 C16 C15 -171.4(5) . . . . ?
C20 C21 C22 C18 -59.6(5) . . . . ?
C02B C01V C02D C01Q -84.2(6) . . . . ?
C02B C01V C02D C01T 30.7(5) . . . . ?
C02B C01V C02F C02W -38.7(5) . . . . ?
C02B C01Y C02W C02F 34.5(6) . . . . ?
C02C O00D C02M C02U -176.1(4) . . . . ?
C02D C01Q C023 C011 -57.0(4) . . . . ?
C02D C01T C01Y C02B -33.3(5) . . . . ?
C02D C01T C01Y C02W 69.7(5) . . . . ?
C02D C01V C02B C01Y -49.1(5) . . . . ?
C02D C01V C02F C02W 70.0(5) . . . . ?
C02E C025 C02X C02C 124.0(4) . . . . ?
C02E C025 C02X C02L 3.2(5) . . . . ?
C02E C025 C02Y C030 35.3(5) . . . . ?
C02E C025 C02Y C034 -72.0(5) . . . . ?
C02E C02R C02Z C02V 46.1(7) . . . . ?
C02E C02R C02Z C034 -67.8(5) . . . . ?
C02E C02R C030 C02Y 58.3(4) . . . . ?
C02F C01V C02B C01Y 60.5(5) . . . . ?
C02F C01V C02D C01Q 171.2(5) . . . . ?
C02F C01V C02D C01T -73.8(5) . . . . ?
C02G C01Z C022 C01I 74.4(5) . . . . ?
C02G C01Z C022 C027 -172.6(4) . . . . ?
C02G C01Z C028 C021 -60.8(4) . . . . ?
C02H C021 C028 C01Z 58.6(4) . . . . ?
C02K C01B C01E C01D 1.7(8) . . . . ?
C02L O00F C02Q C033 175.8(4) . . . . ?
C02L O00F C02Q C035 -5.2(6) . . . . ?
C02M O00D C02C O00I 4.9(7) . . . . ?
C02M O00D C02C C02X -173.5(4) . . . . ?
C02Q O00F C02L C02X 178.3(4) . . . . ?
C02Q O00F C02L C032 3.4(7) . . . . ?
C02R C02E C032 C02I 64.1(6) . . . . ?
C02R C02E C032 C02L -113.0(5) . . . . ?
C02R C02Z C034 C02Y -2.0(5) . . . . ?
C02R C02Z C034 C037 126.5(4) . . . . ?
C02T C02V C02Z C02R -78.9(6) . . . . ?
C02T C02V C02Z C034 35.9(5) . . . . ?
C02T C02V C036 C031 -34.5(6) . . . . ?
C02V C02T C037 C031 -59.5(5) . . . . ?
C02V C02T C037 C034 49.7(5) . . . . ?
C02V C02Z C034 C02Y -132.2(4) . . . . ?
C02V C02Z C034 C037 -3.7(5) . . . . ?
C02W C01Y C02B C01V -58.0(5) . . . . ?
C02X C025 C02E C02R 119.7(4) . . . . ?
C02X C025 C02E C032 -0.9(5) . . . . ?
C02X C025 C02Y C030 -78.5(5) . . . . ?
C02X C025 C02Y C034 174.2(4) . . . . ?
C02X C02L C032 C02E 4.5(6) . . . . ?
C02X C02L C032 C02I -172.8(4) . . . . ?
C02Y C025 C02E C02R 1.8(4) . . . . ?
C02Y C025 C02E C032 -118.8(4) . . . . ?
C02Y C025 C02X C02C -125.5(4) . . . . ?
C02Y C025 C02X C02L 113.6(4) . . . . ?
C02Y C034 C037 C02T 84.8(6) . . . . ?
C02Y C034 C037 C031 -171.4(5) . . . . ?
C02Z C02R C030 C02Y -59.8(4) . . . . ?
C02Z C02V C036 C031 74.9(6) . . . . ?
C02Z C034 C037 C02T -29.9(5) . . . . ?
C02Z C034 C037 C031 73.9(5) . . . . ?
C030 C02R C02Z C02V 152.7(5) . . . . ?
C030 C02R C02Z C034 38.8(5) . . . . ?
C030 C02Y C034 C02Z -35.8(5) . . . . ?
C030 C02Y C034 C037 -151.5(5) . . . . ?
C032 C02E C02R C02Z 178.4(4) . . . . ?
C032 C02E C02R C030 72.8(5) . . . . ?
C032 C02I C035 C02J -172.9(4) . . . . ?
C032 C02I C035 C02Q 3.9(6) . . . . ?
C032 C02L C02X C025 -4.7(5) . . . . ?
C032 C02L C02X C02C -124.5(5) . . . . ?
C033 C02Q C035 C02I -179.5(5) . . . . ?
C033 C02Q C035 C02J -2.6(7) . . . . ?
C033 C02S C038 C02J 1.9(8) . . . . ?
C034 C02Y C030 C02R 59.0(4) . . . . ?
C035 C02I C032 C02E 177.4(4) . . . . ?
C035 C02I C032 C02L -5.7(6) . . . . ?
C035 C02J C038 C02S -1.7(8) . . . . ?
C035 C02Q C033 C02S 3.0(8) . . . . ?
C036 C02V C02Z C02R 175.4(5) . . . . ?
C036 C02V C02Z C034 -69.7(5) . . . . ?
C036 C031 C037 C02T 38.7(5) . . . . ?
C036 C031 C037 C034 -69.3(5) . . . . ?
C037 C02T C02V C02Z -53.4(5) . . . . ?
C037 C02T C02V C036 58.4(5) . . . . ?
C037 C031 C036 C02V -2.2(6) . . . . ?
C038 C02J C035 C02I 178.9(5) . . . . ?
C038 C02J C035 C02Q 2.0(7) . . . . ?
C038 C02S C033 C02Q -2.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.327
_oxdiff_exptl_absorpt_empirical_full_min 0.700
