# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_tx15898_auto
_database_code_depnum_ccdc_archive 'CCDC 2478866'
loop_
_audit_author_name
_audit_author_address
'Liangliang Chen'
;Jianghan university
China
;
_audit_update_record             
;
2025-08-07 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-28
_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 H22 O2'
_chemical_formula_sum            'C25 H22 O2'
_chemical_formula_weight         354.42
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H O'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.3766(3)
_cell_length_b                   10.38959(18)
_cell_length_c                   11.4772(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.825(2)
_cell_angle_gamma                90
_cell_volume                     1896.22(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6437
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      77.0260
_cell_measurement_theta_min      2.7710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14107
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.536
_diffrn_reflns_theta_min         2.779
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -33.00   0.50    1.00    -- -104.50  77.00 120.00  124
  2  ω    -68.00 -31.00   0.50    1.00    -- -104.50  61.00  90.00   74
  3  ω    -62.00 -37.00   0.50    1.00    -- -104.50  61.00   0.00   50
  4  ω    -68.00 -31.00   0.50    1.00    -- -104.50  61.00 -30.00   74
  5  ω    -85.00 -37.00   0.50    1.00    -- -104.50  77.00 -90.00   96
  6  ω    -66.00 -32.00   0.50    1.00    -- -104.50  61.00-120.00   68
  7  ω    -61.00 -31.00   0.50    1.00    -- -104.50  61.00  60.00   60
  8  ω    -68.00 -32.00   0.50    1.00    -- -104.50  61.00 120.00   72
  9  ω    -62.00 -37.00   0.50    1.00    -- -104.50  61.00 150.00   50
 10  ω    -37.00  -6.00   0.50    0.50    --  -46.45  38.00 -60.00   62
 11  ω    -12.00  14.00   0.50    0.50    --  -46.45  25.00 166.00   52
 12  ω      0.00  26.00   0.50    0.50    --  -46.45  19.00 -60.00   52
 13  ω      0.00  25.00   0.50    0.50    --  -46.45  38.00 -60.00   50
 14  ω   -116.00 -52.00   0.50    0.50    --  -46.45 -25.00   3.00  128
 15  ω   -173.00 -96.00   0.50    1.00    -- -104.50 -25.00   3.00  154
 16  ω    -28.00  13.00   0.50    0.50    --   46.45 -25.00   3.00   82
 17  ω     38.00  75.00   0.50    1.00    --  108.85 -61.00 -60.00   74
 18  ω     38.00  74.00   0.50    1.00    --  108.85 -61.00 -30.00   72
 19  ω    -22.00  21.00   0.50    0.50    --   46.45 -19.00-150.00   86
 20  ω     37.00  69.00   0.50    1.00    --  108.85 -61.00-150.00   64
 21  ω     81.00 108.00   0.50    1.00    --  108.85-125.00 -60.00   54
 22  ω     40.00  91.00   0.50    1.00    --  108.85 -94.00 -60.00  102
 23  ω     43.00  75.00   0.50    1.00    --  108.85-125.00 -60.00   64
 24  ω     36.00  64.00   0.50    1.00    --  108.85 -94.00 150.00   56
 25  ω     81.00 106.00   0.50    1.00    --  108.85 -94.00 150.00   50
 26  ω     97.00 123.00   0.50    1.00    --  108.85  25.00 166.00   52
 27  ω     33.00 121.00   0.50    0.50    --   46.45  25.00 166.00  176
 28  ω     95.00 168.00   0.50    1.00    --  108.85  45.00 -60.00  146
 29  ω    117.00 177.00   0.50    1.00    --  108.85  61.00-150.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0798520000
_diffrn_orient_matrix_UB_12      -0.0038389000
_diffrn_orient_matrix_UB_13      -0.0486536000
_diffrn_orient_matrix_UB_21      -0.0524188000
_diffrn_orient_matrix_UB_22      -0.0488298000
_diffrn_orient_matrix_UB_23      -0.1218019000
_diffrn_orient_matrix_UB_31      -0.0161141000
_diffrn_orient_matrix_UB_32      0.1399385000
_diffrn_orient_matrix_UB_33      -0.0437714000
_diffrn_oxdiff_digest_frames     
;
01ec6d7e838f60b21b4be6b712e3a4bb280003270f2
;
_diffrn_oxdiff_digest_hkl        
;
01e1a1a3d39c8e791974451d9621ca23167a8d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3382
_reflns_number_total             3878
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.066
_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)+(0.0806P)²+1.1035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C4(H4), C5(H5), C13(H13), C19(H19), C24(H24), C18(H18),
 C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O26 O 0.36993(8) 0.88483(12) 0.30212(12) 0.0354(3) Uani 1 1 d . . . . .
O25 O 0.76176(10) 1.07645(15) 0.48913(18) 0.0568(5) Uani 1 1 d . . . . .
C10 C 0.44328(11) 0.64751(16) 0.42917(15) 0.0285(4) Uani 1 1 d . . . . .
H10 H 0.387633 0.675525 0.393966 0.034 Uiso 1 1 calc R . . . .
C11 C 0.54199(11) 0.47982(16) 0.52616(15) 0.0271(4) Uani 1 1 d . . . . .
C2 C 0.51329(11) 0.86323(16) 0.39515(15) 0.0283(4) Uani 1 1 d . . . . .
C1 C 0.50982(11) 0.73003(16) 0.43706(15) 0.0273(4) Uani 1 1 d . . . . .
C9 C 0.59363(11) 0.69142(16) 0.49254(15) 0.0282(4) Uani 1 1 d . . . . .
C7 C 0.59655(12) 0.90780(17) 0.42771(16) 0.0297(4) Uani 1 1 d . . . . .
C3 C 0.44712(12) 0.94056(17) 0.33273(16) 0.0305(4) Uani 1 1 d . . . . .
C8 C 0.65137(12) 0.80063(16) 0.48715(16) 0.0298(4) Uani 1 1 d . . . . .
C12 C 0.60926(11) 0.56789(16) 0.53497(16) 0.0289(4) Uani 1 1 d . . . . .
H12 H 0.665262 0.541544 0.570267 0.035 Uiso 1 1 calc R . . . .
C4 C 0.46387(13) 1.06724(17) 0.30612(17) 0.0337(4) Uani 1 1 d . . . . .
H4 H 0.420112 1.121350 0.263348 0.040 Uiso 1 1 calc R . . . .
C6 C 0.61325(12) 1.03870(17) 0.40288(16) 0.0328(4) Uani 1 1 d . . . . .
C5 C 0.54513(13) 1.11277(17) 0.34298(16) 0.0351(4) Uani 1 1 d . . . . .
H5 H 0.555282 1.200133 0.326471 0.042 Uiso 1 1 calc R . . . .
C14 C 0.78894(11) 0.69155(18) 0.57862(18) 0.0348(4) Uani 1 1 d . . . . .
C13 C 0.73583(12) 0.79973(18) 0.52071(18) 0.0364(4) Uani 1 1 d . . . . .
H13 H 0.764009 0.875681 0.505830 0.044 Uiso 1 1 calc R . . . .
C17 C 0.89042(13) 0.4819(2) 0.68447(19) 0.0410(5) Uani 1 1 d . . . . .
C19 C 0.79046(12) 0.65163(19) 0.69510(18) 0.0382(4) Uani 1 1 d . . . . .
H19 H 0.756882 0.695219 0.739590 0.046 Uiso 1 1 calc R . . . .
C24 C 0.69227(14) 1.11100(19) 0.43682(19) 0.0409(5) Uani 1 1 d . . . . .
H24 H 0.688128 1.199103 0.414015 0.049 Uiso 1 1 calc R . . . .
C18 C 0.84031(13) 0.5492(2) 0.74681(19) 0.0397(5) Uani 1 1 d . . . . .
H18 H 0.840456 0.524162 0.826459 0.048 Uiso 1 1 calc R . . . .
C15 C 0.84032(13) 0.6273(2) 0.5182(2) 0.0428(5) Uani 1 1 d . . . . .
H15 H 0.841933 0.654676 0.439754 0.051 Uiso 1 1 calc R . . . .
C27 C 0.30200(13) 0.9606(2) 0.2342(2) 0.0424(5) Uani 1 1 d . . . . .
H27A H 0.315712 0.989688 0.159930 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.293149 1.035515 0.281636 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.250659 0.908492 0.214664 0.064 Uiso 1 1 calc GR . . . .
C16 C 0.88932(14) 0.5243(2) 0.5692(2) 0.0484(5) Uani 1 1 d . . . . .
H16 H 0.923074 0.481442 0.524502 0.058 Uiso 1 1 calc R . . . .
C20 C 0.94374(15) 0.3676(2) 0.7431(2) 0.0528(6) Uani 1 1 d . . . . .
C21 C 0.8865(2) 0.2650(3) 0.7758(4) 0.0906(12) Uani 1 1 d . . . . .
H21A H 0.857329 0.300400 0.833884 0.136 Uiso 1 1 calc GR . . . .
H21B H 0.920308 0.190643 0.811131 0.136 Uiso 1 1 calc GR . . . .
H21C H 0.845091 0.237996 0.703364 0.136 Uiso 1 1 calc GR . . . .
C22 C 1.0030(3) 0.4100(4) 0.8583(5) 0.134(2) Uani 1 1 d . . . . .
H22A H 1.045989 0.466864 0.840055 0.202 Uiso 1 1 calc GR . . . .
H22B H 1.030058 0.334319 0.902143 0.202 Uiso 1 1 calc GR . . . .
H22C H 0.971419 0.456259 0.907770 0.202 Uiso 1 1 calc GR . . . .
C23 C 0.9912(3) 0.3055(5) 0.6616(5) 0.143(2) Uani 1 1 d . . . . .
H23A H 0.951753 0.279567 0.586881 0.214 Uiso 1 1 calc GR . . . .
H23B H 1.020897 0.229422 0.701032 0.214 Uiso 1 1 calc GR . . . .
H23C H 1.031961 0.366767 0.643572 0.214 Uiso 1 1 calc GR . . . .


_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
O26 C3 1.358(2) . ?
O26 C27 1.432(2) . ?
O25 C24 1.207(3) . ?
C10 C11 1.418(2) 3_666 ?
C10 C1 1.372(2) . ?
C11 C11 1.426(3) 3_666 ?
C11 C12 1.417(2) . ?
C2 C1 1.471(2) . ?
C2 C7 1.403(3) . ?
C2 C3 1.401(3) . ?
C1 C9 1.426(2) . ?
C9 C8 1.488(2) . ?
C9 C12 1.375(2) . ?
C7 C8 1.489(3) . ?
C7 C6 1.429(2) . ?
C3 C4 1.393(2) . ?
C8 C13 1.344(3) . ?
C4 C5 1.380(3) . ?
C6 C5 1.394(3) . ?
C6 C24 1.466(3) . ?
C14 C13 1.478(3) . ?
C14 C19 1.394(3) . ?
C14 C15 1.384(3) . ?
C17 C18 1.398(3) . ?
C17 C16 1.391(3) . ?
C17 C20 1.531(3) . ?
C19 C18 1.385(3) . ?
C15 C16 1.381(3) . ?
C20 C21 1.524(4) . ?
C20 C22 1.507(5) . ?
C20 C23 1.498(4) . ?

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
C3 O26 C27 117.41(15) . . ?
C1 C10 C11 119.68(16) . 3_666 ?
C10 C11 C11 119.3(2) 3_666 3_666 ?
C12 C11 C10 120.96(16) . 3_666 ?
C12 C11 C11 119.69(19) . 3_666 ?
C7 C2 C1 109.54(15) . . ?
C3 C2 C1 128.42(16) . . ?
C3 C2 C7 122.04(16) . . ?
C10 C1 C2 131.18(16) . . ?
C10 C1 C9 121.21(16) . . ?
C9 C1 C2 107.61(15) . . ?
C1 C9 C8 108.69(15) . . ?
C12 C9 C1 119.92(16) . . ?
C12 C9 C8 131.32(17) . . ?
C2 C7 C8 108.43(15) . . ?
C2 C7 C6 118.75(17) . . ?
C6 C7 C8 132.80(17) . . ?
O26 C3 C2 116.51(15) . . ?
O26 C3 C4 124.47(17) . . ?
C4 C3 C2 119.02(17) . . ?
C9 C8 C7 105.65(15) . . ?
C13 C8 C9 127.12(17) . . ?
C13 C8 C7 127.07(16) . . ?
C9 C12 C11 120.12(16) . . ?
C5 C4 C3 118.86(18) . . ?
C7 C6 C24 129.30(18) . . ?
C5 C6 C7 117.06(17) . . ?
C5 C6 C24 113.57(17) . . ?
C4 C5 C6 124.16(17) . . ?
C19 C14 C13 122.09(17) . . ?
C15 C14 C13 120.28(18) . . ?
C15 C14 C19 117.63(18) . . ?
C8 C13 C14 126.06(17) . . ?
C18 C17 C20 120.37(19) . . ?
C16 C17 C18 116.90(19) . . ?
C16 C17 C20 122.7(2) . . ?
C18 C19 C14 120.86(19) . . ?
O25 C24 C6 130.31(19) . . ?
C19 C18 C17 121.53(19) . . ?
C16 C15 C14 121.5(2) . . ?
C15 C16 C17 121.6(2) . . ?
C21 C20 C17 109.3(2) . . ?
C22 C20 C17 109.8(2) . . ?
C22 C20 C21 107.1(3) . . ?
C23 C20 C17 112.7(2) . . ?
C23 C20 C21 107.1(3) . . ?
C23 C20 C22 110.7(4) . . ?

_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 1.536
_oxdiff_exptl_absorpt_empirical_full_min 0.570
####################################################################### 
# 
# 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_tx15958_auto
_database_code_depnum_ccdc_archive 'CCDC 2478865'
loop_
_audit_author_name
_audit_author_address
'Liangliang Chen'
;Jianghan university
China
;
_audit_update_record             
;
2025-08-07 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2024-08-28
_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         '2(C H Cl3), 2(C46 H42 O4)'
_chemical_formula_sum            'C94 H86 Cl6 O8'
_chemical_formula_weight         1556.32
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     C,H,O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.54950(10)
_cell_length_b                   15.2378(2)
_cell_length_c                   19.4658(2)
_cell_angle_alpha                97.6160(10)
_cell_angle_beta                 100.2140(10)
_cell_angle_gamma                108.7880(10)
_cell_volume                     3936.74(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27689
_cell_measurement_temperature    170(1)
_cell_measurement_theta_max      75.2880
_cell_measurement_theta_min      2.3330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light orange'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56938
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.932
_diffrn_reflns_theta_min         2.356
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  -1.00   0.50    0.50    --  -46.42 101.00-103.00  158
  2  ω    -10.00  79.00   0.50    0.50    --   46.42-101.00 152.00  178
  3  ω   -105.00 -69.00   0.50    1.50    -- -104.50 101.00-103.00   72
  4  ω   -169.00 -85.00   0.50    1.50    -- -104.50-101.00 152.00  168
  5  ω     44.00  79.00   0.50    1.50    --  105.35-101.00 152.00   70
  6  ω    103.00 175.00   0.50    1.50    --  105.35 101.00-103.00  144
  7  ω    -39.00  21.00   0.50    0.50    --  -46.42  38.00 120.00  120
  8  ω    -51.00  26.00   0.50    0.50    --  -46.42  77.00 -30.00  154
  9  ω    -56.00 -18.00   0.50    0.50    --  -46.42 125.00  30.00   76
 10  ω    -12.00  14.00   0.50    0.50    --  -46.42  19.00 -30.00   52
 11  ω    -39.00  26.00   0.50    0.50    --  -46.42  38.00  60.00  130
 12  ω      9.00  46.00   0.50    0.50    --   46.42 -38.00 150.00   74
 13  ω     62.00  93.00   0.50    0.50    --   46.42-125.00   0.00   62
 14  ω    -29.00  29.00   0.50    0.50    --   46.42 -19.00-120.00  116
 15  ω   -122.00 -91.00   0.50    1.50    -- -104.50 -45.00-143.72   62
 16  ω    -65.00 -36.00   0.50    1.50    -- -104.50  61.00  90.00   58
 17  ω   -171.00 -96.00   0.50    1.50    -- -104.50 -44.00-165.03  150
 18  ω   -173.00-122.00   0.50    1.50    -- -104.50 -44.00 110.47  102
 19  ω   -114.00 -89.00   0.50    1.50    -- -104.50 -44.00 110.47   50
 20  ω   -123.00 -67.00   0.50    1.50    -- -104.50 144.00-144.20  112
 21  ω   -174.00-144.00   0.50    1.50    -- -104.50 -45.00-143.72   60
 22  ω   -124.00 -66.00   0.50    1.50    -- -104.50 144.00 129.70  116
 23  ω   -125.00 -80.00   0.50    1.50    -- -104.50 143.00 -21.57   90
 24  ω    -57.00 -31.00   0.50    1.50    -- -104.50  61.00   0.00   52
 25  ω   -118.00 -90.00   0.50    1.50    -- -104.50 134.00  43.43   56
 26  ω   -109.00 -53.00   0.50    1.50    -- -104.50 114.00 -70.72  112
 27  ω   -168.00-119.00   0.50    1.50    -- -104.50 -62.00-124.94   98
 28  ω   -101.00 -65.00   0.50    1.50    -- -104.50  77.00  60.00   72
 29  ω   -123.00 -92.00   0.50    1.50    -- -104.50 141.00 106.64   62
 30  ω   -172.00 -88.00   0.50    1.50    -- -104.50 -61.00 174.09  168
 31  ω   -111.00 -53.00   0.50    1.50    -- -104.50 125.00  60.00  116
 32  ω     39.00  77.00   0.50    1.50    --  105.35 -94.00 -90.00   76
 33  ω     34.00 107.00   0.50    1.50    --  105.35 -77.00 150.00  146
 34  ω     38.00 111.00   0.50    1.50    --  105.35-125.00   0.00  146
 35  ω     81.00 106.00   0.50    1.50    --  105.35-125.00 -90.00   50
 36  ω     36.00 103.00   0.50    1.50    --  105.35-125.00 120.00  134
 37  ω     38.00 104.00   0.50    1.50    --  105.35 -94.00   0.00  132
 38  ω     40.00 101.00   0.50    1.50    --  105.35-125.00 150.00  122
 39  ω     33.00  78.00   0.50    1.50    --  105.35 -94.00 -60.00   90
 40  ω     35.00  75.00   0.50    1.50    --  105.35 -61.00 -30.00   80
 41  ω     39.00  75.00   0.50    1.50    --  105.35 -61.00-150.00   72
 42  ω     93.00 177.00   0.50    1.50    --  105.35  61.00  30.00  168
 43  ω     34.00  66.00   0.50    1.50    --  105.35 -61.00  30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0294593000
_diffrn_orient_matrix_UB_12      0.0118077000
_diffrn_orient_matrix_UB_13      -0.0713597000
_diffrn_orient_matrix_UB_21      -0.0630426000
_diffrn_orient_matrix_UB_22      -0.1049003000
_diffrn_orient_matrix_UB_23      -0.0319893000
_diffrn_orient_matrix_UB_31      -0.0916204000
_diffrn_orient_matrix_UB_32      0.0274558000
_diffrn_orient_matrix_UB_33      -0.0251154000
_diffrn_oxdiff_digest_frames     
;
017c70600316358e83fec82486009162bc04390f3e5
;
_diffrn_oxdiff_digest_hkl        
;
0171c594c10ae05bbe2b76f397a9bd5a28cfa6
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13482
_reflns_number_total             15942
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         15942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.071
_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)+(0.0984P)²+3.1979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C6(H6)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C69(H69), C70(H70), C48(H48), C33(H33), C64(H64), C15(H15),
 C28(H28), C94(H94), C54(H54), C39(H39), C29(H29), C53(H53), C19(H19), C44(H44),
  C38(H38), C65(H65), C20(H20), C100(H100), C79(H79), C107(H107), C35(H35),
 C75(H75), C76(H76), C36(H36), C24(H24), C99(H99), C85(H85), C50(H50), C51(H51),
  C96(H96), C81(H81), C84(H84), C92(H92), C97(H97), C82(H82)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C91(H91A,H91B,H91C), C47(H47A,H47B,H47C), C106(H10A,H10B,
 H10C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C41(H41A,H41B,H41C),
 C102(H10D,H10E,H10F), C58(H58A,H58B,H58C), C103(H10G,H10H,H10I), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C104(H10J,H10K,H10L), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C), C89(H89A,H89B,H89C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cl3 Cl 0.78580(7) 0.52404(8) 0.18796(5) 0.0784(3) Uani 1 1 d . . . . .
Cl1 Cl 0.97169(9) 0.61274(8) 0.14994(8) 0.0967(4) Uani 1 1 d . . . . .
Cl6 Cl 0.36125(9) 1.04216(10) 0.83709(9) 0.1091(4) Uani 1 1 d . . . . .
Cl4 Cl 0.17491(11) 0.92410(10) 0.85489(7) 0.1137(5) Uani 1 1 d . . . . .
Cl5 Cl 0.20017(11) 1.11215(11) 0.82801(8) 0.1101(4) Uani 1 1 d . . . . .
Cl2 Cl 0.80393(11) 0.66129(10) 0.09781(9) 0.1262(6) Uani 1 1 d . . . . .
O46 O 0.28768(10) 0.76433(11) 0.36229(8) 0.0292(3) Uani 1 1 d . . . . .
O22 O 0.86016(11) 0.95995(11) 0.60611(8) 0.0316(3) Uani 1 1 d . . . . .
O90 O 0.04916(11) 0.55969(11) 0.41175(8) 0.0338(3) Uani 1 1 d . . . . .
O105 O 0.61904(11) 0.73488(12) 0.66149(8) 0.0336(3) Uani 1 1 d . . . . .
O45 O 0.20844(12) 0.95828(13) 0.64623(9) 0.0403(4) Uani 1 1 d . . . . .
O25 O 0.92967(13) 0.75440(14) 0.32296(10) 0.0451(4) Uani 1 1 d . . . . .
O108 O 0.69923(14) 0.56333(13) 0.37049(10) 0.0459(4) Uani 1 1 d . . . . .
O93 O -0.00606(15) 0.79351(15) 0.68885(11) 0.0492(5) Uani 1 1 d . . . . .
C13 C 0.47366(14) 0.85329(14) 0.47400(10) 0.0220(4) Uani 1 1 d . . . . .
C26 C 0.37296(14) 0.84893(14) 0.47830(10) 0.0224(4) Uani 1 1 d . . . . .
C11 C 0.60787(14) 0.83407(14) 0.42631(10) 0.0226(4) Uani 1 1 d . . . . .
C32 C 0.47955(14) 0.92222(13) 0.59102(10) 0.0222(4) Uani 1 1 d . . . . .
C14 C 0.53977(14) 0.90199(13) 0.54109(10) 0.0217(4) Uani 1 1 d . . . . .
C12 C 0.50615(14) 0.81816(14) 0.41716(10) 0.0237(4) Uani 1 1 d . . . . .
H12 H 0.460336 0.784184 0.373206 0.028 Uiso 1 1 calc R . . . .
C17 C 0.77294(14) 0.87945(14) 0.48950(11) 0.0238(4) Uani 1 1 d . . . . .
C59 C 0.43181(14) 0.65027(14) 0.54880(11) 0.0235(4) Uani 1 1 d . . . . .
C30 C 0.28924(14) 0.90491(14) 0.56246(11) 0.0252(4) Uani 1 1 d . . . . .
C10 C 0.66480(14) 0.80684(14) 0.37683(11) 0.0245(4) Uani 1 1 d . . . . .
C61 C 0.42713(15) 0.58502(14) 0.43120(11) 0.0249(4) Uani 1 1 d . . . . .
C68 C 0.23234(14) 0.62728(14) 0.52701(11) 0.0251(4) Uani 1 1 d . . . . .
C9 C 0.76743(14) 0.83029(14) 0.42160(11) 0.0242(4) Uani 1 1 d . . . . .
C69 C 0.26575(15) 0.59383(14) 0.46983(11) 0.0261(4) Uani 1 1 d . . . . .
H69 H 0.221380 0.565063 0.424435 0.031 Uiso 1 1 calc R . . . .
C62 C 0.53055(15) 0.61589(14) 0.47469(11) 0.0245(4) Uani 1 1 d . . . . .
C31 C 0.37629(14) 0.89398(13) 0.54673(10) 0.0223(4) Uani 1 1 d . . . . .
C27 C 0.28319(14) 0.80882(14) 0.42639(10) 0.0242(4) Uani 1 1 d . . . . .
C67 C 0.53336(14) 0.65728(14) 0.54406(11) 0.0242(4) Uani 1 1 d . . . . .
C70 C 0.39808(14) 0.68315(14) 0.60592(11) 0.0249(4) Uani 1 1 d . . . . .
H70 H 0.442781 0.714424 0.650826 0.030 Uiso 1 1 calc R . . . .
C66 C 0.62364(15) 0.69763(14) 0.59552(11) 0.0260(4) Uani 1 1 d . . . . .
C60 C 0.36674(15) 0.60382(14) 0.48117(10) 0.0241(4) Uani 1 1 d . . . . .
C71 C 0.29668(15) 0.66878(14) 0.59520(11) 0.0249(4) Uani 1 1 d . . . . .
C21 C 0.85208(15) 0.81314(16) 0.40649(11) 0.0282(4) Uani 1 1 d . . . . .
C78 C 0.13497(15) 0.63459(14) 0.52972(11) 0.0268(4) Uani 1 1 d . . . . .
C16 C 0.67371(14) 0.88063(14) 0.49361(10) 0.0221(4) Uani 1 1 d . . . . .
C63 C 0.61835(15) 0.60959(15) 0.45695(11) 0.0273(4) Uani 1 1 d . . . . .
C72 C 0.23899(15) 0.69632(15) 0.64428(11) 0.0270(4) Uani 1 1 d . . . . .
C18 C 0.86240(15) 0.91411(15) 0.54229(11) 0.0261(4) Uani 1 1 d . . . . .
C48 C 0.63982(15) 0.77633(16) 0.30542(11) 0.0290(4) Uani 1 1 d . . . . .
H48 H 0.691412 0.762890 0.287356 0.035 Uiso 1 1 calc R . . . .
C34 C 0.59535(15) 0.97058(15) 0.71684(11) 0.0262(4) Uani 1 1 d . . . . .
C33 C 0.50077(15) 0.94207(14) 0.66337(11) 0.0251(4) Uani 1 1 d . . . . .
H33 H 0.444233 0.936500 0.682882 0.030 Uiso 1 1 calc R . . . .
C73 C 0.14080(15) 0.68357(15) 0.59753(12) 0.0278(4) Uani 1 1 d . . . . .
C64 C 0.70778(15) 0.65342(15) 0.50870(12) 0.0291(4) Uani 1 1 d . . . . .
H64 H 0.768179 0.652801 0.496836 0.035 Uiso 1 1 calc R . . . .
C15 C 0.64083(14) 0.91404(14) 0.55104(10) 0.0232(4) Uani 1 1 d . . . . .
H15 H 0.686012 0.944318 0.595923 0.028 Uiso 1 1 calc R . . . .
C28 C 0.19626(15) 0.81755(16) 0.44238(11) 0.0285(4) Uani 1 1 d . . . . .
H28 H 0.134625 0.790978 0.407718 0.034 Uiso 1 1 calc R . . . .
C77 C 0.04698(16) 0.60548(15) 0.47565(12) 0.0295(4) Uani 1 1 d . . . . .
C49 C 0.55011(15) 0.75941(16) 0.24960(11) 0.0282(4) Uani 1 1 d . . . . .
C94 C 0.40473(16) 0.56168(15) 0.35917(11) 0.0293(4) Uani 1 1 d . . . . .
H94 H 0.461369 0.575567 0.339005 0.035 Uiso 1 1 calc R . . . .
C54 C 0.48681(15) 0.81146(15) 0.25075(11) 0.0287(4) Uani 1 1 d . . . . .
H54 H 0.497450 0.858155 0.291777 0.034 Uiso 1 1 calc R . . . .
C39 C 0.68582(16) 1.03476(15) 0.71155(11) 0.0286(4) Uani 1 1 d . . . . .
H39 H 0.688662 1.062524 0.670696 0.034 Uiso 1 1 calc R . . . .
C29 C 0.20089(15) 0.86522(16) 0.50909(12) 0.0290(4) Uani 1 1 d . . . . .
H29 H 0.141455 0.871332 0.519199 0.035 Uiso 1 1 calc R . . . .
C95 C 0.30935(16) 0.51904(16) 0.30687(11) 0.0297(4) Uani 1 1 d . . . . .
C53 C 0.40866(16) 0.79587(16) 0.19282(11) 0.0306(4) Uani 1 1 d . . . . .
H53 H 0.366969 0.832515 0.195006 0.037 Uiso 1 1 calc R . . . .
C74 C 0.05977(16) 0.70909(16) 0.61101(13) 0.0317(5) Uani 1 1 d . . . . .
C19 C 0.94674(15) 0.89873(17) 0.52650(12) 0.0319(5) Uani 1 1 d . . . . .
H19 H 1.008198 0.922114 0.561356 0.038 Uiso 1 1 calc R . . . .
C80 C 0.34414(16) 0.70727(16) 0.76711(11) 0.0297(4) Uani 1 1 d . . . . .
C44 C 0.28559(16) 0.96197(16) 0.62801(12) 0.0300(4) Uani 1 1 d . . . . .
H44 H 0.346946 1.004448 0.658223 0.036 Uiso 1 1 calc R . . . .
C38 C 0.77184(16) 1.05868(16) 0.76514(12) 0.0320(5) Uani 1 1 d . . . . .
H38 H 0.832453 1.102324 0.759895 0.038 Uiso 1 1 calc R . . . .
C65 C 0.71184(15) 0.69763(15) 0.57646(12) 0.0287(4) Uani 1 1 d . . . . .
H65 H 0.774262 0.727879 0.609922 0.034 Uiso 1 1 calc R . . . .
C20 C 0.94014(16) 0.84946(17) 0.46009(12) 0.0333(5) Uani 1 1 d . . . . .
H20 H 0.998181 0.839707 0.450258 0.040 Uiso 1 1 calc R . . . .
C100 C 0.22502(17) 0.45308(16) 0.31962(12) 0.0323(5) Uani 1 1 d . . . . .
H100 H 0.226019 0.440636 0.366242 0.039 Uiso 1 1 calc R . . . .
C52 C 0.38942(17) 0.72793(17) 0.13136(11) 0.0325(5) Uani 1 1 d . . . . .
C37 C 0.77185(17) 1.02047(16) 0.82650(12) 0.0338(5) Uani 1 1 d . . . . .
C79 C 0.25992(16) 0.71358(16) 0.71632(12) 0.0314(4) Uani 1 1 d . . . . .
H79 H 0.213289 0.732582 0.737198 0.038 Uiso 1 1 calc R . . . .
C107 C 0.62289(17) 0.55303(16) 0.39153(12) 0.0326(5) Uani 1 1 d . . . . .
H107 H 0.562811 0.505422 0.363771 0.039 Uiso 1 1 calc R . . . .
C35 C 0.59392(17) 0.93633(17) 0.77998(12) 0.0344(5) Uani 1 1 d . . . . .
H35 H 0.532533 0.895871 0.786659 0.041 Uiso 1 1 calc R . . . .
C75 C -0.02700(16) 0.67795(17) 0.55667(14) 0.0363(5) Uani 1 1 d . . . . .
H75 H -0.082932 0.692924 0.565496 0.044 Uiso 1 1 calc R . . . .
C76 C -0.03511(16) 0.62616(17) 0.49042(13) 0.0358(5) Uani 1 1 d . . . . .
H76 H -0.096135 0.604821 0.455241 0.043 Uiso 1 1 calc R . . . .
C98 C 0.13487(17) 0.42127(17) 0.19618(12) 0.0346(5) Uani 1 1 d . . . . .
C36 C 0.68027(18) 0.96020(18) 0.83306(12) 0.0377(5) Uani 1 1 d . . . . .
H36 H 0.676840 0.934800 0.874942 0.045 Uiso 1 1 calc R . . . .
C24 C 0.85333(17) 0.75116(17) 0.34249(12) 0.0347(5) Uani 1 1 d . . . . .
H24 H 0.791624 0.706094 0.314698 0.042 Uiso 1 1 calc R . . . .
C99 C 0.14048(18) 0.40580(17) 0.26583(13) 0.0363(5) Uani 1 1 d . . . . .
H99 H 0.084505 0.361492 0.276343 0.044 Uiso 1 1 calc R . . . .
C85 C 0.38314(18) 0.77014(17) 0.83288(12) 0.0359(5) Uani 1 1 d . . . . .
H85 H 0.356212 0.818000 0.843722 0.043 Uiso 1 1 calc R . . . .
C50 C 0.53209(17) 0.69277(17) 0.18747(12) 0.0338(5) Uani 1 1 d . . . . .
H50 H 0.575207 0.657742 0.184409 0.041 Uiso 1 1 calc R . . . .
C83 C 0.50082(18) 0.69391(18) 0.87034(12) 0.0365(5) Uani 1 1 d . . . . .
C51 C 0.45261(17) 0.67653(18) 0.13007(12) 0.0348(5) Uani 1 1 d . . . . .
H51 H 0.441328 0.629378 0.089186 0.042 Uiso 1 1 calc R . . . .
C96 C 0.30368(18) 0.53537(19) 0.23764(12) 0.0383(5) Uani 1 1 d . . . . .
H96 H 0.359513 0.579888 0.227138 0.046 Uiso 1 1 calc R . . . .
C23 C 0.95039(17) 0.99449(19) 0.66123(12) 0.0380(5) Uani 1 1 d . . . . .
H23A H 1.003948 1.037751 0.644659 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.969281 0.941084 0.672910 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.939600 1.028235 0.703783 0.057 Uiso 1 1 calc GR . . . .
C81 C 0.38302(18) 0.63552(17) 0.75470(12) 0.0341(5) Uani 1 1 d . . . . .
H81 H 0.356573 0.590235 0.711093 0.041 Uiso 1 1 calc R . . . .
C84 C 0.46067(19) 0.76394(18) 0.88279(13) 0.0388(5) Uani 1 1 d . . . . .
H84 H 0.486861 0.808853 0.926585 0.047 Uiso 1 1 calc R . . . .
C92 C 0.06492(18) 0.77625(17) 0.67424(13) 0.0367(5) Uani 1 1 d . . . . .
H92 H 0.128374 0.808591 0.706088 0.044 Uiso 1 1 calc R . . . .
C91 C -0.03634(17) 0.53594(18) 0.35360(13) 0.0386(5) Uani 1 1 d . . . . .
H91A H -0.025314 0.502330 0.311096 0.058 Uiso 1 1 calc GR . . . .
H91B H -0.046457 0.594012 0.343745 0.058 Uiso 1 1 calc GR . . . .
H91C H -0.095609 0.495267 0.366283 0.058 Uiso 1 1 calc GR . . . .
C47 C 0.19550(16) 0.71289(18) 0.31086(12) 0.0351(5) Uani 1 1 d . . . . .
H47A H 0.209220 0.683077 0.267967 0.053 Uiso 1 1 calc GR . . . .
H47B H 0.161276 0.756456 0.298397 0.053 Uiso 1 1 calc GR . . . .
H47C H 0.152965 0.663947 0.331062 0.053 Uiso 1 1 calc GR . . . .
C97 C 0.21828(19) 0.48798(19) 0.18390(13) 0.0409(5) Uani 1 1 d . . . . .
H97 H 0.216645 0.501375 0.137496 0.049 Uiso 1 1 calc R . . . .
C82 C 0.45958(19) 0.62961(18) 0.80516(13) 0.0388(5) Uani 1 1 d . . . . .
H82 H 0.484890 0.580317 0.795174 0.047 Uiso 1 1 calc R . . . .
C40 C 0.86886(19) 1.03867(19) 0.88243(13) 0.0416(6) Uani 1 1 d . . . . .
C55 C 0.30332(19) 0.7157(2) 0.06819(13) 0.0430(6) Uani 1 1 d . . . . .
C106 C 0.71131(19) 0.7787(2) 0.71375(13) 0.0451(6) Uani 1 1 d . . . . .
H10A H 0.754674 0.832134 0.697936 0.068 Uiso 1 1 calc GR . . . .
H10B H 0.744263 0.732447 0.719940 0.068 Uiso 1 1 calc GR . . . .
H10C H 0.698297 0.801525 0.759211 0.068 Uiso 1 1 calc GR . . . .
C101 C 0.04411(19) 0.3598(2) 0.13655(14) 0.0447(6) Uani 1 1 d . . . . .
C86 C 0.5843(2) 0.6831(2) 0.92521(14) 0.0460(6) Uani 1 1 d . . . . .
C56 C 0.2075(2) 0.7023(3) 0.09477(16) 0.0561(8) Uani 1 1 d . . . . .
H56A H 0.190750 0.645070 0.114830 0.084 Uiso 1 1 calc GR . . . .
H56B H 0.152642 0.696019 0.054854 0.084 Uiso 1 1 calc GR . . . .
H56C H 0.217838 0.757350 0.131595 0.084 Uiso 1 1 calc GR . . . .
C57 C 0.2849(2) 0.6305(3) 0.00926(15) 0.0581(8) Uani 1 1 d . . . . .
H57A H 0.343469 0.641125 -0.011236 0.087 Uiso 1 1 calc GR . . . .
H57B H 0.226292 0.622609 -0.028065 0.087 Uiso 1 1 calc GR . . . .
H57C H 0.273165 0.573337 0.029381 0.087 Uiso 1 1 calc GR . . . .
C41 C 0.9031(2) 0.9552(2) 0.86589(17) 0.0575(8) Uani 1 1 d . . . . .
H41A H 0.851864 0.896914 0.869638 0.086 Uiso 1 1 calc GR . . . .
H41B H 0.965709 0.965647 0.899992 0.086 Uiso 1 1 calc GR . . . .
H41C H 0.913694 0.949520 0.817415 0.086 Uiso 1 1 calc GR . . . .
C102 C -0.0534(2) 0.3549(2) 0.15915(17) 0.0541(7) Uani 1 1 d . . . . .
H10D H -0.054818 0.329690 0.202886 0.081 Uiso 1 1 calc GR . . . .
H10E H -0.110686 0.313344 0.121133 0.081 Uiso 1 1 calc GR . . . .
H10F H -0.056742 0.418515 0.167824 0.081 Uiso 1 1 calc GR . . . .
C2 C 0.8642(2) 0.6276(2) 0.16939(15) 0.0516(7) Uani 1 1 d . . . . .
H2 H 0.884598 0.679544 0.212384 0.062 Uiso 1 1 calc R . . . .
C58 C 0.3312(3) 0.8063(3) 0.03745(15) 0.0617(9) Uani 1 1 d . . . . .
H58A H 0.337574 0.860552 0.073639 0.093 Uiso 1 1 calc GR . . . .
H58B H 0.278857 0.799330 -0.004452 0.093 Uiso 1 1 calc GR . . . .
H58C H 0.394812 0.816765 0.023594 0.093 Uiso 1 1 calc GR . . . .
C103 C 0.0466(2) 0.2585(2) 0.1246(2) 0.0660(9) Uani 1 1 d . . . . .
H10G H 0.107873 0.259242 0.109960 0.099 Uiso 1 1 calc GR . . . .
H10H H -0.011563 0.216891 0.087306 0.099 Uiso 1 1 calc GR . . . .
H10I H 0.045145 0.234988 0.169064 0.099 Uiso 1 1 calc GR . . . .
C42 C 0.8519(3) 1.0483(3) 0.95755(16) 0.0720(11) Uani 1 1 d . . . . .
H42A H 0.824931 1.098832 0.966381 0.108 Uiso 1 1 calc GR . . . .
H42B H 0.915422 1.063748 0.992148 0.108 Uiso 1 1 calc GR . . . .
H42C H 0.804358 0.988395 0.962514 0.108 Uiso 1 1 calc GR . . . .
C43 C 0.9534(2) 1.1288(2) 0.8789(2) 0.0663(9) Uani 1 1 d . . . . .
H43A H 0.969089 1.121641 0.831984 0.099 Uiso 1 1 calc GR . . . .
H43B H 1.012943 1.138777 0.916029 0.099 Uiso 1 1 calc GR . . . .
H43C H 0.932016 1.183392 0.886334 0.099 Uiso 1 1 calc GR . . . .
C104 C 0.0446(3) 0.3963(3) 0.06719(17) 0.0740(11) Uani 1 1 d . . . . .
H10J H 0.045748 0.461509 0.075490 0.111 Uiso 1 1 calc GR . . . .
H10K H -0.015656 0.356110 0.030957 0.111 Uiso 1 1 calc GR . . . .
H10L H 0.103843 0.394517 0.050605 0.111 Uiso 1 1 calc GR . . . .
C87 C 0.5447(3) 0.5869(3) 0.94529(19) 0.0675(9) Uani 1 1 d . . . . .
H87A H 0.482737 0.580210 0.960755 0.101 Uiso 1 1 calc GR . . . .
H87B H 0.594500 0.581829 0.984201 0.101 Uiso 1 1 calc GR . . . .
H87C H 0.531555 0.536661 0.903818 0.101 Uiso 1 1 calc GR . . . .
C88 C 0.6166(3) 0.7596(3) 0.99358(18) 0.0690(9) Uani 1 1 d . . . . .
H88A H 0.642902 0.822276 0.982132 0.104 Uiso 1 1 calc GR . . . .
H88B H 0.668500 0.749895 1.028027 0.104 Uiso 1 1 calc GR . . . .
H88C H 0.558872 0.755272 1.014166 0.104 Uiso 1 1 calc GR . . . .
C6 C 0.2326(3) 1.0118(3) 0.81184(18) 0.0703(10) Uani 1 1 d . . . . .
H6 H 0.210767 0.985287 0.759380 0.084 Uiso 1 1 calc R . . . .
C89 C 0.6741(3) 0.6925(4) 0.8940(2) 0.0803(12) Uani 1 1 d . . . . .
H89A H 0.655179 0.643588 0.850705 0.120 Uiso 1 1 calc GR . . . .
H89B H 0.726974 0.684752 0.928871 0.120 Uiso 1 1 calc GR . . . .
H89C H 0.698458 0.755185 0.882198 0.120 Uiso 1 1 calc GR . . . .


_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
Cl3 C2 1.749(3) . ?
Cl1 C2 1.748(3) . ?
Cl6 C6 1.737(4) . ?
Cl4 C6 1.737(4) . ?
Cl5 C6 1.746(4) . ?
Cl2 C2 1.738(3) . ?
O46 C27 1.362(2) . ?
O46 C47 1.433(2) . ?
O22 C18 1.353(3) . ?
O22 C23 1.434(2) . ?
O90 C77 1.354(3) . ?
O90 C91 1.436(3) . ?
O105 C66 1.356(3) . ?
O105 C106 1.429(3) . ?
O45 C44 1.223(3) . ?
O25 C24 1.225(3) . ?
O108 C107 1.222(3) . ?
O93 C92 1.215(3) . ?
C13 C26 1.463(3) . ?
C13 C14 1.421(3) . ?
C13 C12 1.388(3) . ?
C26 C31 1.400(3) . ?
C26 C27 1.398(3) . ?
C11 C12 1.395(3) . ?
C11 C10 1.478(3) . ?
C11 C16 1.417(3) . ?
C32 C14 1.484(3) . ?
C32 C31 1.487(3) . ?
C32 C33 1.358(3) . ?
C14 C15 1.396(3) . ?
C12 H12 0.9500 . ?
C17 C9 1.406(3) . ?
C17 C16 1.466(3) . ?
C17 C18 1.403(3) . ?
C59 C67 1.467(3) . ?
C59 C70 1.390(3) . ?
C59 C60 1.418(3) . ?
C30 C31 1.409(3) . ?
C30 C29 1.399(3) . ?
C30 C44 1.465(3) . ?
C10 C9 1.493(3) . ?
C10 C48 1.350(3) . ?
C61 C62 1.480(3) . ?
C61 C60 1.480(3) . ?
C61 C94 1.353(3) . ?
C68 C69 1.391(3) . ?
C68 C71 1.412(3) . ?
C68 C78 1.466(3) . ?
C9 C21 1.410(3) . ?
C69 H69 0.9500 . ?
C69 C60 1.401(3) . ?
C62 C67 1.400(3) . ?
C62 C63 1.410(3) . ?
C27 C28 1.397(3) . ?
C67 C66 1.399(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.392(3) . ?
C66 C65 1.398(3) . ?
C71 C72 1.483(3) . ?
C21 C20 1.397(3) . ?
C21 C24 1.467(3) . ?
C78 C73 1.402(3) . ?
C78 C77 1.406(3) . ?
C16 C15 1.391(3) . ?
C63 C64 1.397(3) . ?
C63 C107 1.464(3) . ?
C72 C73 1.490(3) . ?
C72 C79 1.352(3) . ?
C18 C19 1.398(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.469(3) . ?
C34 C33 1.467(3) . ?
C34 C39 1.395(3) . ?
C34 C35 1.398(3) . ?
C33 H33 0.9500 . ?
C73 C74 1.410(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.381(3) . ?
C15 H15 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.381(3) . ?
C77 C76 1.396(3) . ?
C49 C54 1.397(3) . ?
C49 C50 1.397(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.458(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.386(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.389(3) . ?
C29 H29 0.9500 . ?
C95 C100 1.399(3) . ?
C95 C96 1.396(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.396(3) . ?
C74 C75 1.395(3) . ?
C74 C92 1.467(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(3) . ?
C80 C79 1.470(3) . ?
C80 C85 1.395(3) . ?
C80 C81 1.397(3) . ?
C44 H44 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.396(3) . ?
C65 H65 0.9500 . ?
C20 H20 0.9500 . ?
C100 H100 0.9500 . ?
C100 C99 1.379(3) . ?
C52 C51 1.388(3) . ?
C52 C55 1.536(3) . ?
C37 C36 1.392(4) . ?
C37 C40 1.542(3) . ?
C79 H79 0.9500 . ?
C107 H107 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.384(4) . ?
C76 H76 0.9500 . ?
C98 C99 1.399(3) . ?
C98 C97 1.391(4) . ?
C98 C101 1.530(3) . ?
C36 H36 0.9500 . ?
C24 H24 0.9500 . ?
C99 H99 0.9500 . ?
C85 H85 0.9500 . ?
C85 C84 1.389(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(3) . ?
C83 C84 1.386(4) . ?
C83 C82 1.397(4) . ?
C83 C86 1.536(3) . ?
C51 H51 0.9500 . ?
C96 H96 0.9500 . ?
C96 C97 1.386(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C81 H81 0.9500 . ?
C81 C82 1.383(3) . ?
C84 H84 0.9500 . ?
C92 H92 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C97 H97 0.9500 . ?
C82 H82 0.9500 . ?
C40 C41 1.525(4) . ?
C40 C42 1.522(4) . ?
C40 C43 1.540(4) . ?
C55 C56 1.534(4) . ?
C55 C57 1.532(4) . ?
C55 C58 1.540(5) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C101 C102 1.541(4) . ?
C101 C103 1.544(4) . ?
C101 C104 1.526(4) . ?
C86 C87 1.524(4) . ?
C86 C88 1.538(5) . ?
C86 C89 1.510(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C2 H2 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C6 H6 1.0000 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?

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
C27 O46 C47 117.86(16) . . ?
C18 O22 C23 117.59(16) . . ?
C77 O90 C91 118.01(18) . . ?
C66 O105 C106 117.04(17) . . ?
C14 C13 C26 108.22(17) . . ?
C12 C13 C26 129.47(17) . . ?
C12 C13 C14 122.31(17) . . ?
C31 C26 C13 109.07(16) . . ?
C27 C26 C13 129.75(18) . . ?
C27 C26 C31 121.18(18) . . ?
C12 C11 C10 131.07(18) . . ?
C12 C11 C16 119.64(18) . . ?
C16 C11 C10 109.24(16) . . ?
C14 C32 C31 105.48(16) . . ?
C33 C32 C14 130.74(17) . . ?
C33 C32 C31 122.40(18) . . ?
C13 C14 C32 108.16(16) . . ?
C15 C14 C13 119.29(18) . . ?
C15 C14 C32 132.22(18) . . ?
C13 C12 C11 118.21(18) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C9 C17 C16 109.20(16) . . ?
C18 C17 C9 121.02(18) . . ?
C18 C17 C16 129.67(19) . . ?
C70 C59 C67 129.77(18) . . ?
C70 C59 C60 122.16(18) . . ?
C60 C59 C67 108.04(17) . . ?
C31 C30 C44 125.07(18) . . ?
C29 C30 C31 117.68(19) . . ?
C29 C30 C44 117.00(18) . . ?
C11 C10 C9 105.08(16) . . ?
C48 C10 C11 131.15(18) . . ?
C48 C10 C9 123.46(18) . . ?
C62 C61 C60 105.63(17) . . ?
C94 C61 C62 122.41(19) . . ?
C94 C61 C60 130.98(19) . . ?
C69 C68 C71 121.85(18) . . ?
C69 C68 C78 130.27(19) . . ?
C71 C68 C78 107.72(18) . . ?
C17 C9 C10 108.28(17) . . ?
C17 C9 C21 119.84(18) . . ?
C21 C9 C10 131.88(19) . . ?
C68 C69 H69 121.0 . . ?
C68 C69 C60 118.05(18) . . ?
C60 C69 H69 121.0 . . ?
C67 C62 C61 108.81(17) . . ?
C67 C62 C63 120.11(18) . . ?
C63 C62 C61 131.08(19) . . ?
C26 C31 C32 108.51(16) . . ?
C26 C31 C30 119.69(17) . . ?
C30 C31 C32 131.81(18) . . ?
O46 C27 C26 116.47(17) . . ?
O46 C27 C28 124.36(18) . . ?
C28 C27 C26 119.16(19) . . ?
C62 C67 C59 108.82(17) . . ?
C66 C67 C59 130.35(19) . . ?
C66 C67 C62 120.82(18) . . ?
C59 C70 H70 121.1 . . ?
C59 C70 C71 117.86(18) . . ?
C71 C70 H70 121.1 . . ?
O105 C66 C67 116.75(18) . . ?
O105 C66 C65 124.23(18) . . ?
C65 C66 C67 119.02(19) . . ?
C59 C60 C61 108.47(17) . . ?
C69 C60 C59 119.59(19) . . ?
C69 C60 C61 131.43(18) . . ?
C68 C71 C72 108.88(17) . . ?
C70 C71 C68 120.31(19) . . ?
C70 C71 C72 130.67(19) . . ?
C9 C21 C24 125.64(19) . . ?
C20 C21 C9 117.56(19) . . ?
C20 C21 C24 116.40(19) . . ?
C73 C78 C68 109.21(18) . . ?
C73 C78 C77 120.91(19) . . ?
C77 C78 C68 129.8(2) . . ?
C11 C16 C17 107.66(17) . . ?
C15 C16 C11 122.11(17) . . ?
C15 C16 C17 130.13(17) . . ?
C62 C63 C107 125.56(19) . . ?
C64 C63 C62 117.54(19) . . ?
C64 C63 C107 116.60(19) . . ?
C71 C72 C73 104.97(17) . . ?
C79 C72 C71 129.32(19) . . ?
C79 C72 C73 124.82(19) . . ?
O22 C18 C17 116.70(18) . . ?
O22 C18 C19 124.41(18) . . ?
C19 C18 C17 118.89(19) . . ?
C10 C48 H48 113.1 . . ?
C10 C48 C49 133.84(19) . . ?
C49 C48 H48 113.1 . . ?
C39 C34 C33 124.68(19) . . ?
C39 C34 C35 117.16(19) . . ?
C35 C34 C33 118.00(19) . . ?
C32 C33 C34 131.56(19) . . ?
C32 C33 H33 114.2 . . ?
C34 C33 H33 114.2 . . ?
C78 C73 C72 108.04(18) . . ?
C78 C73 C74 119.97(19) . . ?
C74 C73 C72 132.0(2) . . ?
C63 C64 H64 118.7 . . ?
C65 C64 C63 122.59(19) . . ?
C65 C64 H64 118.7 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.35(17) . . ?
C16 C15 H15 120.8 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.28(18) . . ?
C29 C28 H28 120.4 . . ?
O90 C77 C78 116.47(19) . . ?
O90 C77 C76 124.6(2) . . ?
C76 C77 C78 118.9(2) . . ?
C54 C49 C48 124.88(19) . . ?
C54 C49 C50 117.17(19) . . ?
C50 C49 C48 117.62(19) . . ?
C61 C94 H94 114.2 . . ?
C61 C94 C95 131.7(2) . . ?
C95 C94 H94 114.2 . . ?
C49 C54 H54 119.6 . . ?
C53 C54 C49 120.9(2) . . ?
C53 C54 H54 119.6 . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 121.0(2) . . ?
C38 C39 H39 119.5 . . ?
C30 C29 H29 118.6 . . ?
C28 C29 C30 122.88(19) . . ?
C28 C29 H29 118.6 . . ?
C100 C95 C94 123.4(2) . . ?
C96 C95 C94 119.1(2) . . ?
C96 C95 C100 117.1(2) . . ?
C54 C53 H53 119.0 . . ?
C54 C53 C52 121.9(2) . . ?
C52 C53 H53 119.0 . . ?
C73 C74 C92 124.3(2) . . ?
C75 C74 C73 117.7(2) . . ?
C75 C74 C92 117.5(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.58(19) . . ?
C20 C19 H19 120.2 . . ?
C85 C80 C79 119.9(2) . . ?
C85 C80 C81 117.5(2) . . ?
C81 C80 C79 122.5(2) . . ?
O45 C44 C30 124.0(2) . . ?
O45 C44 H44 118.0 . . ?
C30 C44 H44 118.0 . . ?
C39 C38 H38 119.0 . . ?
C39 C38 C37 121.9(2) . . ?
C37 C38 H38 119.0 . . ?
C66 C65 H65 120.2 . . ?
C64 C65 C66 119.65(19) . . ?
C64 C65 H65 120.2 . . ?
C21 C20 H20 118.5 . . ?
C19 C20 C21 123.1(2) . . ?
C19 C20 H20 118.5 . . ?
C95 C100 H100 119.4 . . ?
C99 C100 C95 121.3(2) . . ?
C99 C100 H100 119.4 . . ?
C53 C52 C55 119.5(2) . . ?
C51 C52 C53 117.22(19) . . ?
C51 C52 C55 123.3(2) . . ?
C38 C37 C40 122.1(2) . . ?
C36 C37 C38 116.7(2) . . ?
C36 C37 C40 121.0(2) . . ?
C72 C79 C80 129.6(2) . . ?
C72 C79 H79 115.2 . . ?
C80 C79 H79 115.2 . . ?
O108 C107 C63 124.0(2) . . ?
O108 C107 H107 118.0 . . ?
C63 C107 H107 118.0 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(2) . . ?
C36 C35 H35 119.3 . . ?
C74 C75 H75 118.6 . . ?
C76 C75 C74 122.8(2) . . ?
C76 C75 H75 118.6 . . ?
C77 C76 H76 120.2 . . ?
C75 C76 C77 119.6(2) . . ?
C75 C76 H76 120.2 . . ?
C99 C98 C101 120.0(2) . . ?
C97 C98 C99 116.8(2) . . ?
C97 C98 C101 123.0(2) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 C37 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
O25 C24 C21 123.5(2) . . ?
O25 C24 H24 118.2 . . ?
C21 C24 H24 118.2 . . ?
C100 C99 C98 121.8(2) . . ?
C100 C99 H99 119.1 . . ?
C98 C99 H99 119.1 . . ?
C80 C85 H85 119.4 . . ?
C84 C85 C80 121.1(2) . . ?
C84 C85 H85 119.4 . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.6(2) . . ?
C51 C50 H50 119.2 . . ?
C84 C83 C82 116.9(2) . . ?
C84 C83 C86 123.1(2) . . ?
C82 C83 C86 120.0(2) . . ?
C52 C51 C50 121.2(2) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C95 C96 H96 119.3 . . ?
C97 C96 C95 121.4(2) . . ?
C97 C96 H96 119.3 . . ?
O22 C23 H23A 109.5 . . ?
O22 C23 H23B 109.5 . . ?
O22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 120.8(2) . . ?
C82 C81 H81 119.6 . . ?
C85 C84 H84 119.1 . . ?
C83 C84 C85 121.7(2) . . ?
C83 C84 H84 119.1 . . ?
O93 C92 C74 124.8(2) . . ?
O93 C92 H92 117.6 . . ?
C74 C92 H92 117.6 . . ?
O90 C91 H91A 109.5 . . ?
O90 C91 H91B 109.5 . . ?
O90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O46 C47 H47A 109.5 . . ?
O46 C47 H47B 109.5 . . ?
O46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C98 C97 H97 119.2 . . ?
C96 C97 C98 121.7(2) . . ?
C96 C97 H97 119.2 . . ?
C83 C82 H82 119.0 . . ?
C81 C82 C83 122.0(2) . . ?
C81 C82 H82 119.0 . . ?
C41 C40 C37 107.7(2) . . ?
C41 C40 C43 107.5(3) . . ?
C42 C40 C37 111.1(2) . . ?
C42 C40 C41 110.0(3) . . ?
C42 C40 C43 108.4(3) . . ?
C43 C40 C37 112.1(2) . . ?
C52 C55 C58 107.7(2) . . ?
C56 C55 C52 109.1(2) . . ?
C56 C55 C58 109.9(2) . . ?
C57 C55 C52 112.3(2) . . ?
C57 C55 C56 108.8(2) . . ?
C57 C55 C58 108.9(2) . . ?
O105 C106 H10A 109.5 . . ?
O105 C106 H10B 109.5 . . ?
O105 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C98 C101 C102 110.6(2) . . ?
C98 C101 C103 107.4(2) . . ?
C102 C101 C103 107.5(3) . . ?
C104 C101 C98 112.1(2) . . ?
C104 C101 C102 109.3(2) . . ?
C104 C101 C103 109.8(3) . . ?
C83 C86 C88 111.3(2) . . ?
C87 C86 C83 108.5(2) . . ?
C87 C86 C88 107.9(3) . . ?
C89 C86 C83 109.6(2) . . ?
C89 C86 C87 111.2(3) . . ?
C89 C86 C88 108.3(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
Cl3 C2 H2 108.5 . . ?
Cl1 C2 Cl3 111.03(18) . . ?
Cl1 C2 H2 108.5 . . ?
Cl2 C2 Cl3 111.47(17) . . ?
Cl2 C2 Cl1 108.63(18) . . ?
Cl2 C2 H2 108.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Cl6 C6 Cl5 110.4(2) . . ?
Cl6 C6 H6 108.0 . . ?
Cl4 C6 Cl6 109.7(2) . . ?
Cl4 C6 Cl5 112.7(2) . . ?
Cl4 C6 H6 108.0 . . ?
Cl5 C6 H6 108.0 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O46 C27 C28 C29 -179.27(19) . . . . ?
O22 C18 C19 C20 178.7(2) . . . . ?
O90 C77 C76 C75 -176.5(2) . . . . ?
O105 C66 C65 C64 176.65(19) . . . . ?
C13 C26 C31 C32 -4.6(2) . . . . ?
C13 C26 C31 C30 175.50(17) . . . . ?
C13 C26 C27 O46 2.1(3) . . . . ?
C13 C26 C27 C28 -177.01(19) . . . . ?
C13 C14 C15 C16 2.3(3) . . . . ?
C26 C13 C14 C32 4.7(2) . . . . ?
C26 C13 C14 C15 178.90(17) . . . . ?
C26 C13 C12 C11 178.29(19) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C11 C10 C9 C17 -7.6(2) . . . . ?
C11 C10 C9 C21 173.6(2) . . . . ?
C11 C10 C48 C49 0.9(4) . . . . ?
C11 C16 C15 C14 -0.9(3) . . . . ?
C32 C14 C15 C16 174.87(19) . . . . ?
C14 C13 C26 C31 0.0(2) . . . . ?
C14 C13 C26 C27 179.77(19) . . . . ?
C14 C13 C12 C11 -1.9(3) . . . . ?
C14 C32 C31 C26 7.3(2) . . . . ?
C14 C32 C31 C30 -172.8(2) . . . . ?
C14 C32 C33 C34 15.3(4) . . . . ?
C12 C13 C26 C31 179.83(19) . . . . ?
C12 C13 C26 C27 -0.4(3) . . . . ?
C12 C13 C14 C32 -175.19(17) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C12 C11 C10 C9 -170.9(2) . . . . ?
C12 C11 C10 C48 15.4(4) . . . . ?
C12 C11 C16 C17 174.71(17) . . . . ?
C12 C11 C16 C15 -2.0(3) . . . . ?
C17 C9 C21 C20 -2.2(3) . . . . ?
C17 C9 C21 C24 170.2(2) . . . . ?
C17 C16 C15 C14 -176.76(19) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C59 C67 C66 O105 1.8(3) . . . . ?
C59 C67 C66 C65 -178.0(2) . . . . ?
C59 C70 C71 C68 -3.8(3) . . . . ?
C59 C70 C71 C72 -178.9(2) . . . . ?
C10 C11 C12 C13 -179.56(19) . . . . ?
C10 C11 C16 C17 -3.0(2) . . . . ?
C10 C11 C16 C15 -179.73(18) . . . . ?
C10 C9 C21 C20 176.6(2) . . . . ?
C10 C9 C21 C24 -11.0(4) . . . . ?
C10 C48 C49 C54 33.0(4) . . . . ?
C10 C48 C49 C50 -153.7(3) . . . . ?
C61 C62 C67 C59 2.9(2) . . . . ?
C61 C62 C67 C66 -176.37(18) . . . . ?
C61 C62 C63 C64 174.3(2) . . . . ?
C61 C62 C63 C107 -12.3(4) . . . . ?
C61 C94 C95 C100 -32.7(4) . . . . ?
C61 C94 C95 C96 155.2(2) . . . . ?
C68 C69 C60 C59 -2.4(3) . . . . ?
C68 C69 C60 C61 -173.1(2) . . . . ?
C68 C71 C72 C73 -9.5(2) . . . . ?
C68 C71 C72 C79 159.9(2) . . . . ?
C68 C78 C73 C72 -8.6(2) . . . . ?
C68 C78 C73 C74 172.88(18) . . . . ?
C68 C78 C77 O90 3.4(3) . . . . ?
C68 C78 C77 C76 -175.7(2) . . . . ?
C9 C17 C16 C11 -1.9(2) . . . . ?
C9 C17 C16 C15 174.5(2) . . . . ?
C9 C17 C18 O22 -179.56(18) . . . . ?
C9 C17 C18 C19 -0.2(3) . . . . ?
C9 C10 C48 C49 -171.8(2) . . . . ?
C9 C21 C20 C19 1.4(3) . . . . ?
C9 C21 C24 O25 162.4(2) . . . . ?
C69 C68 C71 C70 4.3(3) . . . . ?
C69 C68 C71 C72 -179.59(18) . . . . ?
C69 C68 C78 C73 -172.8(2) . . . . ?
C69 C68 C78 C77 3.4(4) . . . . ?
C62 C61 C60 C59 4.6(2) . . . . ?
C62 C61 C60 C69 176.1(2) . . . . ?
C62 C61 C94 C95 171.3(2) . . . . ?
C62 C67 C66 O105 -179.10(18) . . . . ?
C62 C67 C66 C65 1.1(3) . . . . ?
C62 C63 C64 C65 3.3(3) . . . . ?
C62 C63 C107 O108 164.3(2) . . . . ?
C31 C26 C27 O46 -178.14(17) . . . . ?
C31 C26 C27 C28 2.8(3) . . . . ?
C31 C32 C14 C13 -7.3(2) . . . . ?
C31 C32 C14 C15 179.5(2) . . . . ?
C31 C32 C33 C34 179.82(19) . . . . ?
C31 C30 C29 C28 -0.8(3) . . . . ?
C31 C30 C44 O45 -167.2(2) . . . . ?
C27 C26 C31 C32 175.55(17) . . . . ?
C27 C26 C31 C30 -4.3(3) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C67 C59 C70 C71 178.40(19) . . . . ?
C67 C59 C60 C61 -2.9(2) . . . . ?
C67 C59 C60 C69 -175.62(17) . . . . ?
C67 C62 C63 C64 -5.7(3) . . . . ?
C67 C62 C63 C107 167.7(2) . . . . ?
C67 C66 C65 C64 -3.6(3) . . . . ?
C70 C59 C67 C62 -178.2(2) . . . . ?
C70 C59 C67 C66 0.9(4) . . . . ?
C70 C59 C60 C61 175.52(18) . . . . ?
C70 C59 C60 C69 2.8(3) . . . . ?
C70 C71 C72 C73 166.0(2) . . . . ?
C70 C71 C72 C79 -24.6(4) . . . . ?
C60 C59 C67 C62 0.0(2) . . . . ?
C60 C59 C67 C66 179.2(2) . . . . ?
C60 C59 C70 C71 0.3(3) . . . . ?
C60 C61 C62 C67 -4.6(2) . . . . ?
C60 C61 C62 C63 175.4(2) . . . . ?
C60 C61 C94 C95 -21.8(4) . . . . ?
C71 C68 C69 C60 -1.1(3) . . . . ?
C71 C68 C78 C73 2.6(2) . . . . ?
C71 C68 C78 C77 178.8(2) . . . . ?
C71 C72 C73 C78 11.1(2) . . . . ?
C71 C72 C73 C74 -170.7(2) . . . . ?
C71 C72 C79 C80 -2.1(4) . . . . ?
C78 C68 C69 C60 173.7(2) . . . . ?
C78 C68 C71 C70 -171.53(18) . . . . ?
C78 C68 C71 C72 4.6(2) . . . . ?
C78 C73 C74 C75 4.5(3) . . . . ?
C78 C73 C74 C92 -166.9(2) . . . . ?
C78 C77 C76 C75 2.6(3) . . . . ?
C16 C11 C12 C13 3.3(3) . . . . ?
C16 C11 C10 C9 6.4(2) . . . . ?
C16 C11 C10 C48 -167.2(2) . . . . ?
C16 C17 C9 C10 6.0(2) . . . . ?
C16 C17 C9 C21 -175.02(18) . . . . ?
C16 C17 C18 O22 -3.6(3) . . . . ?
C16 C17 C18 C19 175.7(2) . . . . ?
C63 C62 C67 C59 -177.13(18) . . . . ?
C63 C62 C67 C66 3.6(3) . . . . ?
C63 C64 C65 C66 1.4(3) . . . . ?
C72 C73 C74 C75 -173.5(2) . . . . ?
C72 C73 C74 C92 15.0(4) . . . . ?
C18 C17 C9 C10 -177.37(18) . . . . ?
C18 C17 C9 C21 1.6(3) . . . . ?
C18 C17 C16 C11 -178.2(2) . . . . ?
C18 C17 C16 C15 -1.8(4) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C48 C10 C9 C17 166.7(2) . . . . ?
C48 C10 C9 C21 -12.1(4) . . . . ?
C48 C49 C54 C53 174.3(2) . . . . ?
C48 C49 C50 C51 -175.9(2) . . . . ?
C34 C39 C38 C37 -0.4(3) . . . . ?
C34 C35 C36 C37 1.1(4) . . . . ?
C33 C32 C14 C13 159.2(2) . . . . ?
C33 C32 C14 C15 -14.0(4) . . . . ?
C33 C32 C31 C26 -160.59(19) . . . . ?
C33 C32 C31 C30 19.3(3) . . . . ?
C33 C34 C39 C38 179.26(19) . . . . ?
C33 C34 C35 C36 -179.9(2) . . . . ?
C73 C78 C77 O90 179.19(18) . . . . ?
C73 C78 C77 C76 0.0(3) . . . . ?
C73 C72 C79 C80 165.4(2) . . . . ?
C73 C74 C75 C76 -1.9(3) . . . . ?
C73 C74 C92 O93 -174.4(2) . . . . ?
C64 C63 C107 O108 -22.2(3) . . . . ?
C77 C78 C73 C72 174.79(18) . . . . ?
C77 C78 C73 C74 -3.7(3) . . . . ?
C49 C54 C53 C52 0.3(4) . . . . ?
C49 C50 C51 C52 1.9(4) . . . . ?
C94 C61 C62 C67 165.22(19) . . . . ?
C94 C61 C62 C63 -14.8(3) . . . . ?
C94 C61 C60 C59 -164.0(2) . . . . ?
C94 C61 C60 C69 7.5(4) . . . . ?
C94 C95 C100 C99 -171.7(2) . . . . ?
C94 C95 C96 C97 172.4(2) . . . . ?
C54 C49 C50 C51 -2.1(3) . . . . ?
C54 C53 C52 C51 -0.6(4) . . . . ?
C54 C53 C52 C55 -178.4(2) . . . . ?
C39 C34 C33 C32 40.6(3) . . . . ?
C39 C34 C35 C36 -4.2(3) . . . . ?
C39 C38 C37 C36 -2.8(3) . . . . ?
C39 C38 C37 C40 173.6(2) . . . . ?
C29 C30 C31 C26 3.3(3) . . . . ?
C29 C30 C31 C32 -176.55(19) . . . . ?
C29 C30 C44 O45 18.7(3) . . . . ?
C95 C100 C99 C98 0.1(4) . . . . ?
C95 C96 C97 C98 -0.8(4) . . . . ?
C53 C52 C51 C50 -0.5(4) . . . . ?
C53 C52 C55 C56 -52.3(3) . . . . ?
C53 C52 C55 C57 -173.0(2) . . . . ?
C53 C52 C55 C58 67.0(3) . . . . ?
C74 C75 C76 C77 -1.7(4) . . . . ?
C80 C85 C84 C83 -1.7(4) . . . . ?
C80 C81 C82 C83 0.4(4) . . . . ?
C44 C30 C31 C26 -170.82(19) . . . . ?
C44 C30 C31 C32 9.3(3) . . . . ?
C44 C30 C29 C28 173.7(2) . . . . ?
C38 C37 C36 C35 2.5(4) . . . . ?
C38 C37 C40 C41 -95.9(3) . . . . ?
C38 C37 C40 C42 143.5(3) . . . . ?
C38 C37 C40 C43 22.0(3) . . . . ?
C20 C21 C24 O25 -25.1(4) . . . . ?
C100 C95 C96 C97 -0.2(4) . . . . ?
C79 C72 C73 C78 -158.9(2) . . . . ?
C79 C72 C73 C74 19.3(4) . . . . ?
C79 C80 C85 C84 178.0(2) . . . . ?
C79 C80 C81 C82 -177.2(2) . . . . ?
C107 C63 C64 C65 -170.7(2) . . . . ?
C35 C34 C33 C32 -144.1(2) . . . . ?
C35 C34 C39 C38 3.9(3) . . . . ?
C75 C74 C92 O93 14.1(4) . . . . ?
C36 C37 C40 C41 80.3(3) . . . . ?
C36 C37 C40 C42 -40.3(3) . . . . ?
C36 C37 C40 C43 -161.7(3) . . . . ?
C24 C21 C20 C19 -171.7(2) . . . . ?
C99 C98 C97 C96 1.4(4) . . . . ?
C99 C98 C101 C102 49.6(3) . . . . ?
C99 C98 C101 C103 -67.5(3) . . . . ?
C99 C98 C101 C104 171.8(3) . . . . ?
C85 C80 C79 C72 146.1(2) . . . . ?
C85 C80 C81 C82 -2.1(3) . . . . ?
C50 C49 C54 C53 1.1(3) . . . . ?
C51 C52 C55 C56 130.0(3) . . . . ?
C51 C52 C55 C57 9.2(4) . . . . ?
C51 C52 C55 C58 -110.7(3) . . . . ?
C96 C95 C100 C99 0.6(3) . . . . ?
C23 O22 C18 C17 178.92(19) . . . . ?
C23 O22 C18 C19 -0.4(3) . . . . ?
C81 C80 C79 C72 -38.9(4) . . . . ?
C81 C80 C85 C84 2.7(3) . . . . ?
C84 C83 C82 C81 0.7(4) . . . . ?
C84 C83 C86 C87 118.0(3) . . . . ?
C84 C83 C86 C88 -0.5(4) . . . . ?
C84 C83 C86 C89 -120.3(3) . . . . ?
C92 C74 C75 C76 170.1(2) . . . . ?
C91 O90 C77 C78 -174.88(19) . . . . ?
C91 O90 C77 C76 4.2(3) . . . . ?
C47 O46 C27 C26 172.75(18) . . . . ?
C47 O46 C27 C28 -8.2(3) . . . . ?
C97 C98 C99 C100 -1.0(4) . . . . ?
C97 C98 C101 C102 -136.3(3) . . . . ?
C97 C98 C101 C103 106.7(3) . . . . ?
C97 C98 C101 C104 -14.0(4) . . . . ?
C82 C83 C84 C85 -0.1(4) . . . . ?
C82 C83 C86 C87 -59.9(3) . . . . ?
C82 C83 C86 C88 -178.5(3) . . . . ?
C82 C83 C86 C89 61.7(4) . . . . ?
C40 C37 C36 C35 -174.0(2) . . . . ?
C55 C52 C51 C50 177.3(2) . . . . ?
C106 O105 C66 C67 -178.2(2) . . . . ?
C106 O105 C66 C65 1.6(3) . . . . ?
C101 C98 C99 C100 173.5(2) . . . . ?
C101 C98 C97 C96 -173.0(2) . . . . ?
C86 C83 C84 C85 -178.1(2) . . . . ?
C86 C83 C82 C81 178.8(2) . . . . ?

_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 1.407
_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_tx13653d_autored
_database_code_depnum_ccdc_archive 'CCDC 2478870'
loop_
_audit_author_name
_audit_author_address
'Liangliang Chen'
;Jianghan university
China
;
_audit_update_record             
;
2025-08-07 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2025-07-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C66 H56 O2)'
_chemical_formula_sum            'C198 H168 O6'
_chemical_formula_weight         2643.31
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHO
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      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                   18.9545(5)
_cell_length_b                   20.8030(7)
_cell_length_c                   21.5827(6)
_cell_angle_alpha                88.929(2)
_cell_angle_beta                 65.138(3)
_cell_angle_gamma                80.456(3)
_cell_volume                     7602.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14742
_cell_measurement_temperature    169.97(12)
_cell_measurement_theta_max      73.5470
_cell_measurement_theta_min      2.1530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1595
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            98493
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.961
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.97(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -20.00   0.50   25.00    --  -46.70 124.00 106.00  144
  2  ω   -115.00 -68.00   0.50   25.00    --  -46.70-147.00-137.00   94
  3  ω    -78.00 -50.00   0.50   25.00    --  -46.70 147.00 -88.00   56
  4  ω     66.00 106.00   0.50   25.00    --   46.70-147.00-137.00   80
  5  ω     31.00  56.00   0.50   25.00    --   46.70-124.00  27.00   50
  6  ω     68.00 117.00   0.50   25.00    --   46.70 147.00 -88.00   98
  7  ω     35.00  86.00   0.50   40.00    --  103.25-124.00  27.00  102
  8  ω     86.00 112.00   0.50   40.00    --  103.25 124.00 106.00   52
  9  ω     70.00 123.00   0.50   40.00    --  103.25 147.00 -88.00  106
 10  ω     55.00  80.00   0.50   40.00    --  103.25-147.00-137.00   50
 11  ω   -107.00 -80.00   0.50   40.00    -- -104.50 124.00 106.00   54
 12  ω   -144.00-116.00   0.50   40.00    -- -104.50-124.00  27.00   56
 13  ω   -127.00 -33.00   0.50   40.00    -- -104.50 147.00 -88.00  188
 14  ω   -137.00-112.00   0.50   40.00    -- -104.50-147.00-137.00   50
 15  ω    -12.00  22.00   0.50   25.00    --  -46.70  19.00-180.00   68
 16  ω   -114.00 -24.00   0.50   25.00    --  -46.70 -77.00  30.00  180
 17  ω   -110.00 -33.00   0.50   25.00    --  -46.70 -57.00 -90.00  154
 18  ω    -14.00  13.00   0.50   25.00    --  -46.70  19.00 -60.00   54
 19  ω    -28.00  29.00   0.50   25.00    --   46.70 -19.00 -60.00  114
 20  ω    -27.00  29.00   0.50   25.00    --   46.70 -19.00  30.00  112
 21  ω     91.00 163.00   0.50   40.00    --  103.25 125.00  60.00  144
 22  ω     42.00  75.00   0.50   40.00    --  103.25 -61.00  30.00   66
 23  ω     83.00 108.00   0.50   40.00    --  103.25 -77.00   0.00   50
 24  ω     52.00 106.00   0.50   40.00    --  103.25 -94.00 -30.00  108
 25  ω     91.00 172.00   0.50   40.00    --  103.25  15.00  90.00  162
 26  ω    107.00 173.00   0.50   40.00    --  103.25 125.00 150.00  132
 27  ω     74.00 101.00   0.50   40.00    --  103.25 -94.00-150.00   54
 28  ω     37.00 111.00   0.50   40.00    --  103.25-125.00 -60.00  148
 29  ω     44.00  74.00   0.50   40.00    --  103.25 -61.00  60.00   60
 30  ω     95.00 165.00   0.50   40.00    --  103.25  15.00  60.00  140
 31  ω     32.00  69.00   0.50   40.00    --  103.25 -77.00   0.00   74
 32  ω   -111.00 -64.00   0.50   40.00    -- -104.50 125.00-180.00   94
 33  ω    -86.00 -37.00   0.50   40.00    -- -104.50  77.00-120.00   98
 34  ω    -66.00 -32.00   0.50   40.00    -- -104.50  61.00 -60.00   68
 35  ω   -108.00 -61.00   0.50   40.00    -- -104.50 125.00  60.00   94
 36  ω   -111.00 -85.00   0.50   40.00    -- -104.50 125.00   0.00   52
 37  ω   -109.00 -38.00   0.50   40.00    -- -104.50 116.00 -88.89  142
 38  ω   -173.00 -97.00   0.50   40.00    -- -104.50 -45.00-150.00  152
 39  ω   -101.00 -32.00   0.50   40.00    -- -104.50  77.00-180.00  138
 40  ω   -172.00-117.00   0.50   40.00    -- -104.50 -47.00-129.26  110
 41  ω   -154.00 -85.00   0.50   40.00    -- -104.50 -94.00   0.00  138
 42  ω   -109.00 -38.00   0.50   40.00    -- -104.50 117.00 155.46  142
 43  ω   -163.00 -93.00   0.50   40.00    -- -104.50 -46.00 114.21  140
 44  ω    -59.00 -34.00   0.50   40.00    -- -104.50  61.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0528445000
_diffrn_orient_matrix_UB_12      -0.0303164000
_diffrn_orient_matrix_UB_13      0.0348558000
_diffrn_orient_matrix_UB_21      -0.0006447000
_diffrn_orient_matrix_UB_22      -0.0686584000
_diffrn_orient_matrix_UB_23      -0.0250755000
_diffrn_orient_matrix_UB_31      0.0740422000
_diffrn_orient_matrix_UB_32      0.0049492000
_diffrn_orient_matrix_UB_33      -0.0660716000
_diffrn_oxdiff_digest_hkl        
;
0128f19a266cde0ae3e08329addb476d3cc563
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14773
_reflns_number_total             30211
_reflns_odcompleteness_completeness 99.35
_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 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1874
_refine_ls_number_reflns         30211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      0.963
_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)+(0.1078P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2221
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C82(H82), C2BA(H2BA), C19(H19), C36(H36), C5AA(H5AA), C113(H113), C2(H2),
 C118(H118), C10(H10), C4AA(H4AA), C3(H3), C3BA(H3BA), C121(H121), C96(H96),
 C74(H74), C81(H81), C3CA(H3CA), C54(H54), C73(H73), C91(H91), C23(H23),
 C86(H86), C87(H87), C116(H116), C22(H22), C93(H93), C120(H120), C18(H18),
 C40(H40), C115(H115), C15(H15), C44(H44), C94(H94), C8BA(H8BA), C0CA(H0CA),
 C59(H59), C37(H37), C2DA(H2DA), C12(H12), C1CA(H1CA), C49(H49), C6CA(H6CA),
 C57(H57), C45(H45), C5CA(H5CA), C31(H31), C127(H127), C169(H169), C14(H14),
 C38(H38), C101(H101), C30(H30), C51(H51), C52(H52), C125(H125), C99(H99),
 C195(H195), C167(H167), C193(H193), C0DA(H0DA)
2.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C129(H12A,H12B,H12C), C5DA(H5DA,H5DB,H5DC), C197(H19A,
 H19B,H19C), C134(H13A,H13B,H13C), C135(H13D,H13E,H13F), C172(H17A,H17B,H17C),
 C198(H19D,H19E,H19F), C176(H17D,H17E,H17F), C104(H10A,H10B,H10C), C130(H13G,
 H13H,H13I), C171(H17G,H17H,H17I), C8DA(H8DA,H8DB,H8DC), C177(H17J,H17K,H17L),
 C61(H61A,H61B,H61C), C41(H41A,H41B,H41C), C105(H10D,H10E,H10F), C103(H10G,H10H,
 H10I), C4DA(H4DA,H4DB,H4DC), C178(H17M,H17N,H17O), C108(H10J,H10K,H10L),
 C136(H13J,H13K,H13L), C63(H63A,H63B,H63C), C42(H42A,H42B,H42C), C66(H66A,H66B,
 H66C), C131(H13M,H13N,H13O), C173(H17P,H17Q,H17R), C67(H67A,H67B,H67C),
 C199(H19G,H19H,H19I), C68(H68A,H68B,H68C), C6DA(H6DA,H6DB,H6DC), C109(H10M,
 H10N,H10O), C202(H20A,H20B,H20C), C110(H11A,H11B,H11C), C203(H20D,H20E,H20F),
 C204(H20G,H20H,H20I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O64 O 0.94274(13) 0.53647(11) 0.35532(11) 0.0523(6) Uani 1 1 d . . . . .
O106 O 1.15529(14) 0.87743(11) 0.25425(12) 0.0563(6) Uani 1 1 d . . . . .
O200 O 0.66020(14) 0.97088(11) 0.35523(11) 0.0551(6) Uani 1 1 d . . . . .
O38 O 0.55974(14) 0.98355(12) 0.63014(12) 0.0625(7) Uani 1 1 d . . . . .
O132 O 0.85820(15) 0.54350(12) 0.62676(11) 0.0606(7) Uani 1 1 d . . . . .
O174 O 0.31026(14) 0.63993(12) 0.69862(13) 0.0628(7) Uani 1 1 d . . . . .
C76 C 0.90727(16) 0.72622(15) 0.52710(14) 0.0380(7) Uani 1 1 d . . . . .
C0AA C 0.78448(17) 0.90058(15) 0.43356(14) 0.0386(7) Uani 1 1 d . . . . .
C83 C 1.01307(16) 0.68871(16) 0.41423(14) 0.0395(7) Uani 1 1 d . . . . .
C71 C 1.13228(17) 0.76830(16) 0.26133(15) 0.0408(7) Uani 1 1 d . . . . .
C75 C 0.96338(17) 0.74263(15) 0.46255(15) 0.0393(7) Uani 1 1 d . . . . .
C5 C 0.68906(17) 0.79408(16) 0.33644(14) 0.0399(7) Uani 1 1 d . . . . .
C69 C 1.10848(16) 0.66311(16) 0.28314(14) 0.0406(7) Uani 1 1 d . . . . .
C11 C 0.64576(17) 0.74974(16) 0.38503(14) 0.0399(7) Uani 1 1 d . . . . .
C6 C 0.65501(17) 0.85763(16) 0.36319(14) 0.0407(7) Uani 1 1 d . . . . .
C4BA C 0.76576(17) 0.77844(16) 0.46013(14) 0.0392(7) Uani 1 1 d . . . . .
C1BA C 0.80871(17) 0.64190(16) 0.44571(15) 0.0399(7) Uani 1 1 d . . . . .
C6AA C 0.71822(17) 0.73950(16) 0.51154(14) 0.0386(7) Uani 1 1 d . . . . .
C79 C 0.84462(17) 0.65779(16) 0.61159(15) 0.0417(8) Uani 1 1 d . . . . .
C26 C 0.38458(16) 0.84481(15) 0.68762(14) 0.0397(7) Uani 1 1 d . . . . .
C84 C 1.06230(16) 0.70447(16) 0.34666(14) 0.0392(7) Uani 1 1 d . . . . .
C5BA C 0.74569(16) 0.84778(16) 0.47100(14) 0.0379(7) Uani 1 1 d . . . . .
C72 C 1.07314(17) 0.76822(16) 0.33124(15) 0.0422(8) Uani 1 1 d . . . . .
C16 C 0.58040(17) 0.79069(16) 0.44212(15) 0.0414(8) Uani 1 1 d . . . . .
C0BA C 0.82254(17) 0.57243(16) 0.45301(15) 0.0414(7) Uani 1 1 d . . . . .
C25 C 0.42538(17) 0.80774(16) 0.62090(15) 0.0408(7) Uani 1 1 d . . . . .
C82 C 1.01363(17) 0.62414(16) 0.43567(14) 0.0424(8) Uani 1 1 d . . . . .
H82 H 1.050957 0.589735 0.405278 0.051 Uiso 1 1 calc R U . . .
C77 C 0.84337(17) 0.76597(16) 0.58651(14) 0.0397(7) Uani 1 1 d . . . . .
C2BA C 0.85361(17) 0.67981(16) 0.39527(15) 0.0418(8) Uani 1 1 d . . . . .
H2BA H 0.899055 0.659631 0.356648 0.050 Uiso 1 1 calc R U . . .
C112 C 0.70856(17) 0.85826(16) 0.71271(15) 0.0417(8) Uani 1 1 d . . . . .
C80 C 0.90694(17) 0.66091(16) 0.54394(14) 0.0400(7) Uani 1 1 d . . . . .
C9AA C 0.76142(17) 0.55646(16) 0.51096(15) 0.0408(7) Uani 1 1 d . . . . .
C70 C 1.15377(16) 0.70546(15) 0.23261(14) 0.0386(7) Uani 1 1 d . . . . .
C8CA C 0.84229(17) 1.11174(16) 0.42588(15) 0.0429(8) Uani 1 1 d . . . . .
C24 C 0.40554(17) 0.74570(16) 0.63021(15) 0.0417(8) Uani 1 1 d . . . . .
C78 C 0.80591(17) 0.72028(16) 0.63716(14) 0.0399(7) Uani 1 1 d . . . . .
C20 C 0.47641(17) 0.82636(16) 0.55506(15) 0.0401(7) Uani 1 1 d . . . . .
C88 C 1.21416(17) 0.68891(16) 0.16346(15) 0.0427(8) Uani 1 1 d . . . . .
C19 C 0.48401(18) 0.89172(17) 0.53841(15) 0.0453(8) Uani 1 1 d . . . . .
H19 H 0.450947 0.926055 0.571263 0.054 Uiso 1 1 calc R U . . .
C7AA C 0.73957(17) 0.67062(16) 0.50191(14) 0.0397(7) Uani 1 1 d . . . . .
C36 C 0.39834(17) 0.90220(16) 0.70398(15) 0.0414(8) Uani 1 1 d . . . . .
H36 H 0.437297 0.920325 0.667358 0.050 Uiso 1 1 calc R U . . .
C117 C 0.76457(17) 0.87480(16) 0.64828(15) 0.0417(8) Uani 1 1 d . . . . .
C27 C 0.33518(17) 0.80220(16) 0.73476(15) 0.0415(7) Uani 1 1 d . . . . .
C21 C 0.51923(17) 0.77456(16) 0.50295(15) 0.0418(8) Uani 1 1 d . . . . .
C97 C 1.30535(18) 0.62409(16) 0.05683(15) 0.0444(8) Uani 1 1 d . . . . .
C111 C 0.69846(17) 0.79363(17) 0.73645(15) 0.0433(8) Uani 1 1 d . . . . .
C1AA C 0.74208(17) 0.96133(16) 0.47504(15) 0.0420(8) Uani 1 1 d . . . . .
C2AA C 0.67832(17) 0.94611(16) 0.53108(15) 0.0429(8) Uani 1 1 d . . . . .
C60 C 0.72552(17) 0.37843(16) 0.65375(16) 0.0430(8) Uani 1 1 d . . . . .
C17 C 0.58857(17) 0.85539(16) 0.42913(15) 0.0417(8) Uani 1 1 d . . . . .
C35 C 0.36382(17) 0.94058(16) 0.76770(15) 0.0420(8) Uani 1 1 d . . . . .
C8AA C 0.70397(18) 0.61684(16) 0.54124(15) 0.0419(7) Uani 1 1 d . . . . .
C5AA C 0.65479(17) 0.77213(17) 0.57197(15) 0.0434(8) Uani 1 1 d . . . . .
H5AA H 0.624573 0.746589 0.606952 0.052 Uiso 1 1 calc R U . . .
C95 C 1.14403(17) 0.55755(16) 0.21186(15) 0.0428(8) Uani 1 1 d . . . . .
C32 C 0.27531(17) 0.81745(16) 0.80392(15) 0.0440(8) Uani 1 1 d . . . . .
C34 C 0.29988(17) 0.92905(16) 0.83011(15) 0.0424(8) Uani 1 1 d . . . . .
C4 C 0.75537(17) 0.78007(16) 0.27102(15) 0.0421(8) Uani 1 1 d . . . . .
C90 C 1.20554(17) 0.56934(16) 0.14785(15) 0.0415(8) Uani 1 1 d . . . . .
C113 C 0.65863(18) 0.91215(17) 0.75885(15) 0.0470(8) Uani 1 1 d . . . . .
H113 H 0.619580 0.902465 0.801388 0.056 Uiso 1 1 calc R U . . .
C2CA C 0.89242(18) 0.94328(16) 0.33399(15) 0.0438(8) Uani 1 1 d . . . . .
C122 C 0.74055(18) 0.73292(16) 0.70403(15) 0.0431(8) Uani 1 1 d . . . . .
C3AA C 0.68171(17) 0.87634(16) 0.53088(15) 0.0413(7) Uani 1 1 d . . . . .
C89 C 1.23775(17) 0.62879(16) 0.12734(14) 0.0407(7) Uani 1 1 d . . . . .
C55 C 0.71281(18) 0.39623(16) 0.59582(16) 0.0443(8) Uani 1 1 d . . . . .
C6BA C 0.82774(17) 1.04450(16) 0.41789(15) 0.0415(7) Uani 1 1 d . . . . .
C2 C 0.75142(19) 0.89898(18) 0.26168(16) 0.0491(8) Uani 1 1 d . . . . .
H2 H 0.772570 0.933939 0.235327 0.059 Uiso 1 1 calc R U . . .
C114 C 0.66244(17) 0.97624(17) 0.74684(16) 0.0458(8) Uani 1 1 d . . . . .
C123 C 0.63642(18) 0.79158(16) 0.80924(15) 0.0453(8) Uani 1 1 d . . . . .
C118 C 0.82246(18) 0.83144(16) 0.59229(15) 0.0440(8) Uani 1 1 d . . . . .
H118 H 0.850882 0.852790 0.552440 0.053 Uiso 1 1 calc R U . . .
C10 C 0.66743(17) 0.68458(16) 0.38317(15) 0.0412(7) Uani 1 1 d . . . . .
H10 H 0.636044 0.664611 0.422934 0.049 Uiso 1 1 calc R U . . .
C28 C 0.34762(18) 0.74306(16) 0.69999(16) 0.0442(8) Uani 1 1 d . . . . .
C4AA C 0.63624(17) 0.83821(17) 0.58113(15) 0.0447(8) Uani 1 1 d . . . . .
H4AA H 0.592824 0.858342 0.621254 0.054 Uiso 1 1 calc R U . . .
C3 C 0.78224(18) 0.83758(17) 0.23549(16) 0.0479(8) Uani 1 1 d . . . . .
H3 H 0.824274 0.831171 0.190937 0.057 Uiso 1 1 calc R U . . .
C3BA C 0.83216(17) 0.74525(16) 0.40166(15) 0.0425(8) Uani 1 1 d . . . . .
H3BA H 0.862102 0.770418 0.366104 0.051 Uiso 1 1 calc R U . . .
C121 C 0.7181(2) 0.67455(17) 0.73937(16) 0.0499(9) Uani 1 1 d . . . . .
H121 H 0.674432 0.679919 0.782990 0.060 Uiso 1 1 calc R U . . .
C85 C 1.17069(18) 0.82131(17) 0.22805(16) 0.0458(8) Uani 1 1 d . . . . .
C9 C 0.72990(17) 0.63973(16) 0.33146(16) 0.0434(8) Uani 1 1 d . . . . .
C96 C 1.10201(17) 0.60159(16) 0.27176(14) 0.0426(8) Uani 1 1 d . . . . .
H96 H 1.063410 0.584178 0.309356 0.051 Uiso 1 1 calc R U . . .
C46 C 0.76028(18) 0.49161(16) 0.53321(16) 0.0440(8) Uani 1 1 d . . . . .
C74 C 0.97396(17) 0.80677(16) 0.44231(15) 0.0433(8) Uani 1 1 d . . . . .
H74 H 0.941267 0.842281 0.473690 0.052 Uiso 1 1 calc R U . . .
C43 C 0.89065(18) 0.52469(16) 0.41108(16) 0.0444(8) Uani 1 1 d . . . . .
C81 C 0.96213(17) 0.60975(16) 0.49877(15) 0.0439(8) Uani 1 1 d . . . . .
H81 H 0.963426 0.565945 0.512092 0.053 Uiso 1 1 calc R U . . .
C7 C 0.79482(17) 0.71854(17) 0.23929(15) 0.0441(8) Uani 1 1 d . . . . .
C48 C 0.61749(18) 0.50102(17) 0.62414(16) 0.0447(8) Uani 1 1 d . . . . .
C3CA C 0.84462(18) 0.89718(16) 0.36972(15) 0.0448(8) Uani 1 1 d . . . . .
H3CA H 0.856616 0.856688 0.344732 0.054 Uiso 1 1 calc R U . . .
C54 C 0.62963(18) 0.61982(16) 0.59097(16) 0.0462(8) Uani 1 1 d . . . . .
H54 H 0.599545 0.662632 0.603579 0.055 Uiso 1 1 calc R U . . .
C53 C 0.58872(18) 0.56901(17) 0.62781(16) 0.0474(8) Uani 1 1 d . . . . .
C73 C 1.02872(18) 0.82050(16) 0.37998(15) 0.0441(8) Uani 1 1 d . . . . .
H73 H 1.036581 0.864097 0.369840 0.053 Uiso 1 1 calc R U . . .
C33 C 0.25760(18) 0.87462(16) 0.84333(15) 0.0425(8) Uani 1 1 d . . . . .
C47 C 0.69870(18) 0.46661(16) 0.58252(15) 0.0432(8) Uani 1 1 d . . . . .
C91 C 1.23774(19) 0.51616(17) 0.09828(16) 0.0479(8) Uani 1 1 d . . . . .
H91 H 1.278687 0.522536 0.055378 0.058 Uiso 1 1 calc R U . . .
C7BA C 0.89075(17) 1.00685(16) 0.35729(15) 0.0419(8) Uani 1 1 d . . . . .
C1 C 0.68542(18) 0.91403(16) 0.33042(16) 0.0445(8) Uani 1 1 d . . . . .
C3DA C 0.82456(19) 1.16172(17) 0.38768(17) 0.0487(8) Uani 1 1 d . . . . .
C23 C 0.43948(18) 0.69808(17) 0.57522(16) 0.0472(8) Uani 1 1 d . . . . .
H23 H 0.423207 0.656752 0.580214 0.057 Uiso 1 1 calc R U . . .
C86 C 1.23367(19) 0.80348(17) 0.15926(16) 0.0489(9) Uani 1 1 d . . . . .
H86 H 1.261694 0.836139 0.134062 0.059 Uiso 1 1 calc R U . . .
C165 C 0.18341(18) 0.88125(16) 0.90954(15) 0.0449(8) Uani 1 1 d . . . . .
C87 C 1.2531(2) 0.74286(17) 0.13072(16) 0.0492(9) Uani 1 1 d . . . . .
H87 H 1.294947 0.734577 0.086207 0.059 Uiso 1 1 calc R U . . .
C119 C 0.82300(19) 0.60020(17) 0.64771(16) 0.0476(8) Uani 1 1 d . . . . .
C191 C 0.85397(18) 0.71861(16) 0.16554(16) 0.0458(8) Uani 1 1 d . . . . .
C116 C 0.76578(19) 0.94108(17) 0.63634(16) 0.0500(9) Uani 1 1 d . . . . .
H116 H 0.801734 0.952179 0.592942 0.060 Uiso 1 1 calc R U . . .
C22 C 0.49632(18) 0.71270(17) 0.51455(16) 0.0465(8) Uani 1 1 d . . . . .
H22 H 0.521491 0.679637 0.478606 0.056 Uiso 1 1 calc R U . . .
C8 C 0.78552(17) 0.65485(16) 0.26615(15) 0.0435(8) Uani 1 1 d . . . . .
C39 C 0.31076(18) 1.02918(18) 0.88343(15) 0.0472(8) Uani 1 1 d . . . . .
C93 C 1.1556(2) 0.44650(18) 0.17049(17) 0.0530(9) Uani 1 1 d . . . . .
H93 H 1.138846 0.405354 0.179113 0.064 Uiso 1 1 calc R U . . .
C7CA C 0.75992(18) 1.02582(16) 0.46579(15) 0.0426(8) Uani 1 1 d . . . . .
C120 C 0.7547(2) 0.61356(17) 0.71489(15) 0.0517(9) Uani 1 1 d . . . . .
H120 H 0.736101 0.577987 0.741520 0.062 Uiso 1 1 calc R U . . .
C18 C 0.53764(18) 0.90692(16) 0.47634(15) 0.0452(8) Uani 1 1 d . . . . .
H18 H 0.540494 0.951115 0.465318 0.054 Uiso 1 1 calc R U . . .
C40 C 0.27596(19) 0.97605(17) 0.88521(15) 0.0489(9) Uani 1 1 d . . . . .
H40 H 0.232408 0.970165 0.926545 0.059 Uiso 1 1 calc R U . . .
C4CA C 0.61931(18) 0.99607(17) 0.58017(16) 0.0486(9) Uani 1 1 d . . . . .
C115 C 0.71833(19) 0.99090(17) 0.68336(17) 0.0508(9) Uani 1 1 d . . . . .
H115 H 0.723264 1.034974 0.673034 0.061 Uiso 1 1 calc R U . . .
C29 C 0.30236(19) 0.69250(17) 0.72893(17) 0.0485(8) Uani 1 1 d . . . . .
C124 C 0.65665(19) 0.79696(17) 0.86338(16) 0.0482(8) Uani 1 1 d . . . . .
C15 C 0.73299(19) 0.57426(17) 0.34837(17) 0.0512(9) Uani 1 1 d . . . . .
H15 H 0.696372 0.564431 0.392073 0.061 Uiso 1 1 calc R U . . .
C9BA C 1.01573(18) 1.01219(18) 0.25596(17) 0.0493(8) Uani 1 1 d . . . . .
C44 C 0.89480(19) 0.46226(17) 0.44038(17) 0.0498(9) Uani 1 1 d . . . . .
H44 H 0.941268 0.430521 0.418781 0.060 Uiso 1 1 calc R U . . .
C92 C 1.21470(19) 0.45646(17) 0.10716(16) 0.0482(8) Uani 1 1 d . . . . .
C94 C 1.12173(19) 0.49630(17) 0.22031(16) 0.0505(9) Uani 1 1 d . . . . .
H94 H 1.080946 0.488626 0.262763 0.061 Uiso 1 1 calc R U . . .
C98 C 1.38297(19) 0.60390(19) 0.04929(16) 0.0528(9) Uani 1 1 d . . . . .
C62 C 0.7280(2) 0.43010(17) 0.70022(17) 0.0509(8) Uani 1 1 d . . . . .
H62A H 0.771432 0.453523 0.674534 0.076 Uiso 1 1 calc R U . . .
H62B H 0.736398 0.409566 0.738386 0.076 Uiso 1 1 calc R U . . .
H62C H 0.677946 0.460899 0.718010 0.076 Uiso 1 1 calc R U . . .
C56 C 0.7092(2) 0.34790(18) 0.55318(18) 0.0531(9) Uani 1 1 d . . . . .
C8BA C 0.95459(18) 1.03802(17) 0.31741(17) 0.0473(8) Uani 1 1 d . . . . .
H8BA H 0.955730 1.079697 0.333866 0.057 Uiso 1 1 calc R U . . .
C0CA C 1.0126(2) 0.95236(18) 0.23164(17) 0.0538(9) Uani 1 1 d . . . . .
H0CA H 1.051635 0.934243 0.188334 0.065 Uiso 1 1 calc R U . . .
C59 C 0.7346(2) 0.31361(18) 0.66755(18) 0.0524(9) Uani 1 1 d . . . . .
H59 H 0.742892 0.301815 0.707018 0.063 Uiso 1 1 calc R U . . .
C37 C 0.39687(18) 0.99663(17) 0.76583(16) 0.0470(8) Uani 1 1 d . . . . .
H37 H 0.438724 1.004978 0.724399 0.056 Uiso 1 1 calc R U . . .
C166 C 0.18521(19) 0.86040(18) 0.96999(16) 0.0505(9) Uani 1 1 d . . . . .
C2DA C 0.8519(2) 1.21990(18) 0.38570(19) 0.0568(10) Uani 1 1 d . . . . .
H2DA H 0.839565 1.253997 0.360104 0.068 Uiso 1 1 calc R U . . .
C12 C 0.83871(19) 0.60032(17) 0.22327(17) 0.0502(9) Uani 1 1 d . . . . .
H12 H 0.875412 0.608910 0.179074 0.060 Uiso 1 1 calc R U . . .
C170 C 0.11178(18) 0.90896(17) 0.90715(16) 0.0479(8) Uani 1 1 d . . . . .
C1CA C 0.9536(2) 0.91904(17) 0.26950(16) 0.0512(9) Uani 1 1 d . . . . .
H1CA H 0.953505 0.877610 0.251756 0.061 Uiso 1 1 calc R U . . .
C49 C 0.56319(19) 0.46181(18) 0.66453(17) 0.0502(8) Uani 1 1 d . . . . .
H49 H 0.581705 0.416123 0.661260 0.060 Uiso 1 1 calc R U . . .
C6CA C 0.70012(19) 1.07562(17) 0.51591(16) 0.0498(9) Uani 1 1 d . . . . .
H6CA H 0.707791 1.119756 0.511630 0.060 Uiso 1 1 calc R U . . .
C102 C 1.29117(19) 0.63907(18) -0.00068(16) 0.0490(8) Uani 1 1 d . . . . .
C57 C 0.7193(2) 0.28291(18) 0.56888(19) 0.0555(9) Uani 1 1 d . . . . .
H57 H 0.717381 0.250231 0.539727 0.067 Uiso 1 1 calc R U . . .
C13 C 0.84117(19) 0.53662(17) 0.24063(18) 0.0521(9) Uani 1 1 d . . . . .
C128 C 0.55911(19) 0.78544(18) 0.82131(16) 0.0517(9) Uani 1 1 d . . . . .
C45 C 0.83524(19) 0.44698(17) 0.49741(17) 0.0506(9) Uani 1 1 d . . . . .
H45 H 0.842317 0.405428 0.515059 0.061 Uiso 1 1 calc R U . . .
C50 C 0.48526(19) 0.48412(19) 0.70851(17) 0.0514(9) Uani 1 1 d . . . . .
C133 C 0.60950(19) 1.03187(18) 0.80019(17) 0.0525(9) Uani 1 1 d . . . . .
C5CA C 0.63493(19) 1.06158(18) 0.56765(17) 0.0552(10) Uani 1 1 d . . . . .
H5CA H 0.597514 1.096428 0.597243 0.066 Uiso 1 1 calc R U . . .
C31 C 0.22967(19) 0.76570(17) 0.83235(17) 0.0529(9) Uani 1 1 d . . . . .
H31 H 0.188565 0.773228 0.877302 0.064 Uiso 1 1 calc R U . . .
C192 C 0.8271(2) 0.71830(17) 0.11548(16) 0.0514(9) Uani 1 1 d . . . . .
C127 C 0.5043(2) 0.78256(19) 0.88911(18) 0.0577(10) Uani 1 1 d . . . . .
H127 H 0.452110 0.777604 0.897815 0.069 Uiso 1 1 calc R U . . .
C169 C 0.0425(2) 0.91382(18) 0.96737(18) 0.0557(10) Uani 1 1 d . . . . .
H169 H -0.006257 0.932584 0.966494 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7861(2) 0.52342(18) 0.30524(18) 0.0543(9) Uani 1 1 d . . . . .
H14 H 0.785431 0.479826 0.319104 0.065 Uiso 1 1 calc R U . . .
C175 C 0.2852(2) 1.07334(19) 0.94819(17) 0.0572(10) Uani 1 1 d . . . . .
C38 C 0.37136(19) 1.03982(18) 0.82121(16) 0.0512(9) Uani 1 1 d . . . . .
H38 H 0.395165 1.077366 0.817195 0.061 Uiso 1 1 calc R U . . .
C101 C 1.3544(2) 0.63334(19) -0.06493(17) 0.0577(10) Uani 1 1 d . . . . .
H101 H 1.344578 0.643904 -0.103900 0.069 Uiso 1 1 calc R U . . .
C9CA C 0.8849(2) 1.12139(18) 0.46339(19) 0.0554(9) Uani 1 1 d . . . . .
C30 C 0.2418(2) 0.70840(18) 0.79944(18) 0.0561(10) Uani 1 1 d . . . . .
H30 H 0.210200 0.676824 0.822285 0.067 Uiso 1 1 calc R U . . .
C58 C 0.7321(2) 0.26440(18) 0.62577(19) 0.0551(9) Uani 1 1 d . . . . .
C51 C 0.4590(2) 0.5510(2) 0.71217(19) 0.0619(10) Uani 1 1 d . . . . .
H51 H 0.405975 0.568841 0.742009 0.074 Uiso 1 1 calc R U . . .
C52 C 0.50895(19) 0.59172(19) 0.67298(18) 0.0594(10) Uani 1 1 d . . . . .
H52 H 0.488944 0.637150 0.676437 0.071 Uiso 1 1 calc R U . . .
C196 C 0.9341(2) 0.71967(18) 0.14842(18) 0.0564(10) Uani 1 1 d . . . . .
C125 C 0.5991(2) 0.79434(19) 0.93055(17) 0.0582(10) Uani 1 1 d . . . . .
H125 H 0.612718 0.797956 0.967816 0.070 Uiso 1 1 calc R U . . .
C7DA C 1.08367(19) 1.05024(19) 0.22044(18) 0.0560(9) Uani 1 1 d . . . . .
C100 C 1.4316(2) 0.61256(19) -0.07350(17) 0.0593(10) Uani 1 1 d . . . . .
C99 C 1.4442(2) 0.5982(2) -0.01650(18) 0.0629(11) Uani 1 1 d . . . . .
H99 H 1.496767 0.583735 -0.021841 0.075 Uiso 1 1 calc R U . . .
C195 C 0.9843(2) 0.72285(19) 0.0788(2) 0.0648(11) Uani 1 1 d . . . . .
H195 H 1.038392 0.724315 0.066390 0.078 Uiso 1 1 calc R U . . .
C107 C 1.2536(2) 0.40440(18) 0.04782(18) 0.0609(11) Uani 1 1 d . . . . .
C167 C 0.1143(2) 0.86562(19) 1.02939(17) 0.0561(10) Uani 1 1 d . . . . .
H167 H 0.115314 0.850821 1.070977 0.067 Uiso 1 1 calc R U . . .
C126 C 0.5235(2) 0.7867(2) 0.94344(18) 0.0599(10) Uani 1 1 d . . . . .
C168 C 0.0428(2) 0.89221(19) 1.02806(18) 0.0569(10) Uani 1 1 d . . . . .
C129 C 0.7377(2) 0.8080(2) 0.85159(18) 0.0617(10) Uani 1 1 d . . . . .
H12A H 0.777671 0.775838 0.816585 0.093 Uiso 1 1 calc R U . . .
H12B H 0.744017 0.803131 0.894343 0.093 Uiso 1 1 calc R U . . .
H12C H 0.744364 0.852075 0.836161 0.093 Uiso 1 1 calc R U . . .
C65 C 0.4337(2) 0.4365(2) 0.7502(2) 0.0606(10) Uani 1 1 d . . . . .
C193 C 0.8789(2) 0.72083(19) 0.04699(17) 0.0606(10) Uani 1 1 d . . . . .
H193 H 0.859968 0.720453 0.012660 0.073 Uiso 1 1 calc R U . . .
C5DA C 0.7790(2) 1.1518(2) 0.3481(2) 0.0677(11) Uani 1 1 d . . . . .
H5DA H 0.800684 1.109486 0.322354 0.102 Uiso 1 1 calc R U . . .
H5DB H 0.782794 1.186699 0.316290 0.102 Uiso 1 1 calc R U . . .
H5DC H 0.723561 1.152797 0.379588 0.102 Uiso 1 1 calc R U . . .
C197 C 0.7416(2) 0.7135(2) 0.13400(19) 0.0638(11) Uani 1 1 d . . . . .
H19A H 0.731752 0.717417 0.092875 0.096 Uiso 1 1 calc R U . . .
H19B H 0.706810 0.748665 0.167888 0.096 Uiso 1 1 calc R U . . .
H19C H 0.730991 0.671179 0.153172 0.096 Uiso 1 1 calc R U . . .
C1DA C 0.8971(2) 1.22936(18) 0.4204(2) 0.0623(11) Uani 1 1 d . . . . .
C194 C 0.9584(2) 0.7239(2) 0.02825(19) 0.0649(11) Uani 1 1 d . . . . .
C134 C 0.5461(2) 1.00743(19) 0.86226(18) 0.0658(11) Uani 1 1 d . . . . .
H13A H 0.513479 0.985356 0.847505 0.099 Uiso 1 1 calc R U . . .
H13B H 0.512866 1.044502 0.894190 0.099 Uiso 1 1 calc R U . . .
H13C H 0.571238 0.976710 0.885019 0.099 Uiso 1 1 calc R U . . .
C135 C 0.5703(2) 1.08272(19) 0.7670(2) 0.0667(11) Uani 1 1 d . . . . .
H13D H 0.610897 1.102932 0.731221 0.100 Uiso 1 1 calc R U . . .
H13E H 0.533173 1.116343 0.801798 0.100 Uiso 1 1 calc R U . . .
H13F H 0.541896 1.061461 0.746836 0.100 Uiso 1 1 calc R U . . .
C0DA C 0.9109(2) 1.18062(19) 0.4600(2) 0.0640(10) Uani 1 1 d . . . . .
H0DA H 0.939054 1.187719 0.486017 0.077 Uiso 1 1 calc R U . . .
C172 C 0.1090(2) 0.9307(2) 0.84160(19) 0.0637(10) Uani 1 1 d . . . . .
H17A H 0.119978 0.892396 0.811106 0.096 Uiso 1 1 calc R U . . .
H17B H 0.148749 0.958461 0.819559 0.096 Uiso 1 1 calc R U . . .
H17C H 0.056454 0.955437 0.851196 0.096 Uiso 1 1 calc R U . . .
C198 C 0.9651(2) 0.7185(2) 0.2016(2) 0.0726(12) Uani 1 1 d . . . . .
H19D H 0.962366 0.676227 0.222432 0.109 Uiso 1 1 calc R U . . .
H19E H 0.933193 0.753418 0.236924 0.109 Uiso 1 1 calc R U . . .
H19F H 1.020099 0.725259 0.180433 0.109 Uiso 1 1 calc R U . . .
C176 C 0.3136(2) 1.0347(2) 0.99614(18) 0.0703(12) Uani 1 1 d . . . . .
H17D H 0.285788 0.997650 1.011123 0.105 Uiso 1 1 calc R U . . .
H17E H 0.302893 1.062965 1.036057 0.105 Uiso 1 1 calc R U . . .
H17F H 0.370518 1.018679 0.972215 0.105 Uiso 1 1 calc R U . . .
C104 C 1.2083(2) 0.6599(2) 0.0062(2) 0.0696(11) Uani 1 1 d . . . . .
H10A H 1.185877 0.702419 0.031571 0.104 Uiso 1 1 calc R U . . .
H10B H 1.176081 0.627525 0.030914 0.104 Uiso 1 1 calc R U . . .
H10C H 1.208942 0.663352 -0.039358 0.104 Uiso 1 1 calc R U . . .
C130 C 0.5354(2) 0.7802(2) 0.7639(2) 0.0728(12) Uani 1 1 d . . . . .
H13G H 0.548202 0.817328 0.735039 0.109 Uiso 1 1 calc R U . . .
H13H H 0.478420 0.780337 0.782569 0.109 Uiso 1 1 calc R U . . .
H13I H 0.563932 0.739428 0.736358 0.109 Uiso 1 1 calc R U . . .
C171 C 0.2620(2) 0.8316(2) 0.97267(19) 0.0664(11) Uani 1 1 d . . . . .
H17G H 0.253578 0.827141 1.020461 0.100 Uiso 1 1 calc R U . . .
H17H H 0.300688 0.860403 0.951063 0.100 Uiso 1 1 calc R U . . .
H17I H 0.281895 0.788581 0.948250 0.100 Uiso 1 1 calc R U . . .
C8DA C 1.1246(2) 1.0536(2) 0.2677(2) 0.0694(12) Uani 1 1 d . . . . .
H8DA H 1.088769 1.080885 0.309048 0.104 Uiso 1 1 calc R U . . .
H8DB H 1.172435 1.072581 0.244025 0.104 Uiso 1 1 calc R U . . .
H8DC H 1.138882 1.009519 0.280441 0.104 Uiso 1 1 calc R U . . .
C201 C 0.8999(2) 0.48096(19) 0.1899(2) 0.0656(11) Uani 1 1 d . . . . .
C177 C 0.1950(2) 1.0936(2) 0.9824(2) 0.0694(12) Uani 1 1 d . . . . .
H17J H 0.177255 1.117359 0.950447 0.104 Uiso 1 1 calc R U . . .
H17K H 0.179542 1.121773 1.023509 0.104 Uiso 1 1 calc R U . . .
H17L H 0.170475 1.054523 0.995167 0.104 Uiso 1 1 calc R U . . .
C61 C 0.6923(3) 0.3662(2) 0.4922(2) 0.0697(11) Uani 1 1 d . . . . .
H61A H 0.643757 0.398729 0.506858 0.105 Uiso 1 1 calc R U . . .
H61B H 0.685730 0.327269 0.471697 0.105 Uiso 1 1 calc R U . . .
H61C H 0.736408 0.384575 0.458337 0.105 Uiso 1 1 calc R U . . .
C41 C 1.0537(2) 1.1176(2) 0.2058(2) 0.0762(13) Uani 1 1 d . . . . .
H41A H 1.026841 1.114450 0.176151 0.114 Uiso 1 1 calc R U . . .
H41B H 1.098207 1.140668 0.182876 0.114 Uiso 1 1 calc R U . . .
H41C H 1.016546 1.141695 0.248861 0.114 Uiso 1 1 calc R U . . .
C105 C 1.5006(3) 0.6068(2) -0.14381(19) 0.0811(14) Uani 1 1 d . . . . .
H10D H 1.511790 0.562431 -0.164015 0.122 Uiso 1 1 calc R U . . .
H10E H 1.547337 0.616219 -0.139411 0.122 Uiso 1 1 calc R U . . .
H10F H 1.487151 0.638128 -0.173304 0.122 Uiso 1 1 calc R U . . .
C103 C 1.4004(2) 0.5867(3) 0.1095(2) 0.0802(14) Uani 1 1 d . . . . .
H10G H 1.456866 0.569619 0.093770 0.120 Uiso 1 1 calc R U . . .
H10H H 1.369858 0.553328 0.134301 0.120 Uiso 1 1 calc R U . . .
H10I H 1.385819 0.625688 0.139936 0.120 Uiso 1 1 calc R U . . .
C4DA C 0.9048(3) 1.0686(2) 0.5045(2) 0.0751(12) Uani 1 1 d . . . . .
H4DA H 0.856047 1.056951 0.539179 0.113 Uiso 1 1 calc R U . . .
H4DB H 0.934784 1.084176 0.526941 0.113 Uiso 1 1 calc R U . . .
H4DC H 0.936744 1.030125 0.474175 0.113 Uiso 1 1 calc R U . . .
C178 C 0.3212(3) 1.1353(2) 0.9318(2) 0.0807(14) Uani 1 1 d . . . . .
H17M H 0.378648 1.123863 0.915214 0.121 Uiso 1 1 calc R U . . .
H17N H 0.299649 1.164267 0.973199 0.121 Uiso 1 1 calc R U . . .
H17O H 0.308413 1.157551 0.896442 0.121 Uiso 1 1 calc R U . . .
C108 C 1.2242(3) 0.3404(2) 0.0678(2) 0.0782(14) Uani 1 1 d . . . . .
H10J H 1.231958 0.325709 0.108276 0.117 Uiso 1 1 calc R U . . .
H10K H 1.253731 0.307455 0.029898 0.117 Uiso 1 1 calc R U . . .
H10L H 1.167885 0.346487 0.078208 0.117 Uiso 1 1 calc R U . . .
C136 C 0.6619(2) 1.0638(2) 0.8238(2) 0.0794(14) Uani 1 1 d . . . . .
H13J H 0.685703 1.031855 0.846627 0.119 Uiso 1 1 calc R U . . .
H13K H 0.629915 1.101095 0.855863 0.119 Uiso 1 1 calc R U . . .
H13L H 0.703764 1.078744 0.784136 0.119 Uiso 1 1 calc R U . . .
C63 C 0.7426(3) 0.1943(2) 0.6424(2) 0.0760(12) Uani 1 1 d . . . . .
H63A H 0.797196 0.179616 0.636051 0.114 Uiso 1 1 calc R U . . .
H63B H 0.731028 0.167684 0.611967 0.114 Uiso 1 1 calc R U . . .
H63C H 0.706507 0.189664 0.689991 0.114 Uiso 1 1 calc R U . . .
C42 C 1.1445(2) 1.0142(2) 0.1530(2) 0.0758(13) Uani 1 1 d . . . . .
H42A H 1.164729 0.970345 0.162151 0.114 Uiso 1 1 calc R U . . .
H42B H 1.188234 1.038432 0.131900 0.114 Uiso 1 1 calc R U . . .
H42C H 1.119394 1.010959 0.122002 0.114 Uiso 1 1 calc R U . . .
C66 C 0.3471(2) 0.4696(2) 0.7879(2) 0.0825(14) Uani 1 1 d . . . . .
H66A H 0.342675 0.503624 0.820712 0.124 Uiso 1 1 calc R U . . .
H66B H 0.314958 0.436994 0.812312 0.124 Uiso 1 1 calc R U . . .
H66C H 0.328219 0.489182 0.754785 0.124 Uiso 1 1 calc R U . . .
C131 C 0.4628(3) 0.7831(3) 1.01611(19) 0.0874(16) Uani 1 1 d . . . . .
H13M H 0.422814 0.822906 1.029309 0.131 Uiso 1 1 calc R U . . .
H13N H 0.488827 0.778928 1.047095 0.131 Uiso 1 1 calc R U . . .
H13O H 0.437346 0.745082 1.018906 0.131 Uiso 1 1 calc R U . . .
C173 C -0.0342(2) 0.8962(2) 1.0916(2) 0.0811(14) Uani 1 1 d . . . . .
H17P H -0.067991 0.938296 1.094987 0.122 Uiso 1 1 calc R U . . .
H17Q H -0.023183 0.892071 1.132120 0.122 Uiso 1 1 calc R U . . .
H17R H -0.061109 0.860750 1.088757 0.122 Uiso 1 1 calc R U . . .
C67 C 0.4633(3) 0.4096(3) 0.8022(3) 0.0901(15) Uani 1 1 d . . . . .
H67A H 0.518452 0.387972 0.778501 0.135 Uiso 1 1 calc R U . . .
H67B H 0.431047 0.377984 0.828879 0.135 Uiso 1 1 calc R U . . .
H67C H 0.459514 0.445412 0.832895 0.135 Uiso 1 1 calc R U . . .
C199 C 1.0145(3) 0.7296(3) -0.0455(2) 0.0963(18) Uani 1 1 d . . . . .
H19G H 1.031967 0.771888 -0.050594 0.145 Uiso 1 1 calc R U . . .
H19H H 0.987365 0.726007 -0.074925 0.145 Uiso 1 1 calc R U . . .
H19I H 1.060348 0.694418 -0.058809 0.145 Uiso 1 1 calc R U . . .
C68 C 0.4373(3) 0.3808(2) 0.7030(3) 0.0871(15) Uani 1 1 d . . . . .
H68A H 0.422085 0.398871 0.667284 0.131 Uiso 1 1 calc R U . . .
H68B H 0.400923 0.351856 0.729748 0.131 Uiso 1 1 calc R U . . .
H68C H 0.491195 0.355987 0.681909 0.131 Uiso 1 1 calc R U . . .
C6DA C 0.9317(3) 1.2909(2) 0.4142(3) 0.0962(17) Uani 1 1 d . . . . .
H6DA H 0.986868 1.282773 0.380340 0.144 Uiso 1 1 calc R U . . .
H6DB H 0.928950 1.303962 0.458609 0.144 Uiso 1 1 calc R U . . .
H6DC H 0.901531 1.325854 0.399520 0.144 Uiso 1 1 calc R U . . .
C109 C 1.2359(4) 0.4300(2) -0.0116(2) 0.107(2) Uani 1 1 d . . . . .
H10M H 1.178662 0.438592 0.002691 0.160 Uiso 1 1 calc R U . . .
H10N H 1.260802 0.397360 -0.050152 0.160 Uiso 1 1 calc R U . . .
H10O H 1.256859 0.470519 -0.025631 0.160 Uiso 1 1 calc R U . . .
C202 C 0.9734(3) 0.5048(2) 0.1400(3) 0.113(2) Uani 1 1 d . . . . .
H20A H 0.959878 0.534650 0.109446 0.169 Uiso 1 1 calc R U . . .
H20B H 1.012796 0.467467 0.113000 0.169 Uiso 1 1 calc R U . . .
H20C H 0.995057 0.527826 0.165378 0.169 Uiso 1 1 calc R U . . .
C110 C 1.3432(3) 0.3914(3) 0.0253(3) 0.113(2) Uani 1 1 d . . . . .
H11A H 1.364056 0.431785 0.010031 0.170 Uiso 1 1 calc R U . . .
H11B H 1.368124 0.357871 -0.012368 0.170 Uiso 1 1 calc R U . . .
H11C H 1.354698 0.376288 0.063915 0.170 Uiso 1 1 calc R U . . .
C203 C 0.9259(4) 0.4273(2) 0.2272(3) 0.123(2) Uani 1 1 d . . . . .
H20D H 0.946369 0.445567 0.256502 0.184 Uiso 1 1 calc R U . . .
H20E H 0.967422 0.394692 0.193975 0.184 Uiso 1 1 calc R U . . .
H20F H 0.880804 0.406628 0.255381 0.184 Uiso 1 1 calc R U . . .
C204 C 0.8593(3) 0.4563(3) 0.1506(3) 0.132(3) Uani 1 1 d . . . . .
H20G H 0.809438 0.444058 0.182782 0.199 Uiso 1 1 calc R U . . .
H20H H 0.893440 0.418064 0.121025 0.199 Uiso 1 1 calc R U . . .
H20I H 0.848518 0.490705 0.122567 0.199 Uiso 1 1 calc R U . . .


_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
O64 C43 1.246(4) . ?
O106 C85 1.241(4) . ?
O200 C1 1.239(4) . ?
O38 C4CA 1.253(4) . ?
O132 C119 1.243(4) . ?
O174 C29 1.240(4) . ?
C76 C75 1.430(4) . ?
C76 C77 1.482(4) . ?
C76 C80 1.400(5) . ?
C0AA C5BA 1.461(4) . ?
C0AA C1AA 1.465(4) . ?
C0AA C3CA 1.363(4) . ?
C83 C75 1.449(4) . ?
C83 C84 1.430(4) . ?
C83 C82 1.412(5) . ?
C71 C72 1.453(4) . ?
C71 C70 1.378(4) . ?
C71 C85 1.435(5) . ?
C75 C74 1.416(5) . ?
C5 C11 1.454(4) . ?
C5 C6 1.389(4) . ?
C5 C4 1.435(4) . ?
C69 C84 1.474(4) . ?
C69 C70 1.459(4) . ?
C69 C96 1.343(4) . ?
C11 C16 1.478(4) . ?
C11 C10 1.346(5) . ?
C6 C17 1.457(4) . ?
C6 C1 1.435(5) . ?
C4BA C6AA 1.438(4) . ?
C4BA C5BA 1.427(4) . ?
C4BA C3BA 1.436(4) . ?
C1BA C0BA 1.443(5) . ?
C1BA C2BA 1.394(4) . ?
C1BA C7AA 1.406(4) . ?
C6AA C7AA 1.417(4) . ?
C6AA C5AA 1.432(4) . ?
C79 C80 1.450(4) . ?
C79 C78 1.379(4) . ?
C79 C119 1.439(5) . ?
C26 C25 1.474(4) . ?
C26 C36 1.347(4) . ?
C26 C27 1.462(4) . ?
C84 C72 1.389(5) . ?
C5BA C3AA 1.402(4) . ?
C72 C73 1.412(4) . ?
C16 C21 1.419(4) . ?
C16 C17 1.390(5) . ?
C0BA C9AA 1.382(4) . ?
C0BA C43 1.448(4) . ?
C25 C24 1.391(5) . ?
C25 C20 1.433(4) . ?
C82 H82 0.9500 . ?
C82 C81 1.364(4) . ?
C77 C78 1.461(4) . ?
C77 C118 1.347(5) . ?
C2BA H2BA 0.9500 . ?
C2BA C3BA 1.347(5) . ?
C112 C117 1.429(4) . ?
C112 C111 1.444(5) . ?
C112 C113 1.429(4) . ?
C80 C81 1.410(4) . ?
C9AA C8AA 1.473(4) . ?
C9AA C46 1.424(5) . ?
C70 C88 1.452(4) . ?
C8CA C6BA 1.497(5) . ?
C8CA C3DA 1.399(5) . ?
C8CA C9CA 1.400(5) . ?
C24 C28 1.450(4) . ?
C24 C23 1.412(4) . ?
C78 C122 1.446(4) . ?
C20 C19 1.415(5) . ?
C20 C21 1.440(4) . ?
C88 C89 1.389(4) . ?
C88 C87 1.452(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.369(4) . ?
C7AA C8AA 1.470(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.438(4) . ?
C117 C118 1.441(4) . ?
C117 C116 1.400(5) . ?
C27 C32 1.446(4) . ?
C27 C28 1.386(4) . ?
C21 C22 1.410(5) . ?
C97 C89 1.514(4) . ?
C97 C98 1.401(5) . ?
C97 C102 1.396(5) . ?
C111 C122 1.397(4) . ?
C111 C123 1.521(4) . ?
C1AA C2AA 1.381(4) . ?
C1AA C7CA 1.428(5) . ?
C2AA C3AA 1.442(5) . ?
C2AA C4CA 1.454(4) . ?
C60 C55 1.402(5) . ?
C60 C62 1.504(5) . ?
C60 C59 1.374(5) . ?
C17 C18 1.411(4) . ?
C35 C34 1.433(4) . ?
C35 C37 1.405(5) . ?
C8AA C54 1.358(4) . ?
C5AA H5AA 0.9500 . ?
C5AA C4AA 1.358(5) . ?
C95 C90 1.434(4) . ?
C95 C96 1.443(4) . ?
C95 C94 1.393(5) . ?
C32 C33 1.384(4) . ?
C32 C31 1.456(5) . ?
C34 C33 1.450(5) . ?
C34 C40 1.421(4) . ?
C4 C3 1.455(5) . ?
C4 C7 1.397(4) . ?
C90 C89 1.450(5) . ?
C90 C91 1.419(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.361(5) . ?
C2CA C3CA 1.417(5) . ?
C2CA C7BA 1.414(5) . ?
C2CA C1CA 1.418(4) . ?
C122 C121 1.449(5) . ?
C3AA C4AA 1.399(4) . ?
C55 C47 1.489(5) . ?
C55 C56 1.405(5) . ?
C6BA C7BA 1.471(4) . ?
C6BA C7CA 1.380(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.339(5) . ?
C2 C1 1.480(4) . ?
C114 C115 1.401(5) . ?
C114 C133 1.538(4) . ?
C123 C124 1.386(5) . ?
C123 C128 1.404(5) . ?
C118 H118 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.442(4) . ?
C28 C29 1.434(5) . ?
C4AA H4AA 0.9500 . ?
C3 H3 0.9500 . ?
C3BA H3BA 0.9500 . ?
C121 H121 0.9500 . ?
C121 C120 1.340(5) . ?
C85 C86 1.466(4) . ?
C9 C8 1.429(4) . ?
C9 C15 1.402(5) . ?
C96 H96 0.9500 . ?
C46 C47 1.379(4) . ?
C46 C45 1.464(4) . ?
C74 H74 0.9500 . ?
C74 C73 1.371(4) . ?
C43 C44 1.439(5) . ?
C81 H81 0.9500 . ?
C7 C191 1.514(4) . ?
C7 C8 1.444(5) . ?
C48 C53 1.420(5) . ?
C48 C47 1.478(4) . ?
C48 C49 1.408(5) . ?
C3CA H3CA 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.440(5) . ?
C53 C52 1.414(4) . ?
C73 H73 0.9500 . ?
C33 C165 1.514(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.368(5) . ?
C7BA C8BA 1.410(5) . ?
C3DA C2DA 1.387(5) . ?
C3DA C5DA 1.483(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.369(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.338(5) . ?
C165 C166 1.379(5) . ?
C165 C170 1.406(5) . ?
C87 H87 0.9500 . ?
C119 C120 1.474(4) . ?
C191 C192 1.375(5) . ?
C191 C196 1.408(5) . ?
C116 H116 0.9500 . ?
C116 C115 1.369(4) . ?
C22 H22 0.9500 . ?
C8 C12 1.427(4) . ?
C39 C40 1.370(5) . ?
C39 C175 1.537(5) . ?
C39 C38 1.396(4) . ?
C93 H93 0.9500 . ?
C93 C92 1.395(5) . ?
C93 C94 1.372(4) . ?
C7CA C6CA 1.466(4) . ?
C120 H120 0.9500 . ?
C18 H18 0.9500 . ?
C40 H40 0.9500 . ?
C4CA C5CA 1.439(5) . ?
C115 H115 0.9500 . ?
C29 C30 1.472(4) . ?
C124 C125 1.408(4) . ?
C124 C129 1.505(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.376(4) . ?
C9BA C8BA 1.385(4) . ?
C9BA C0CA 1.380(5) . ?
C9BA C7DA 1.535(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.352(5) . ?
C92 C107 1.533(4) . ?
C94 H94 0.9500 . ?
C98 C99 1.397(5) . ?
C98 C103 1.493(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C56 C57 1.390(5) . ?
C56 C61 1.509(6) . ?
C8BA H8BA 0.9500 . ?
C0CA H0CA 0.9500 . ?
C0CA C1CA 1.366(5) . ?
C59 H59 0.9500 . ?
C59 C58 1.397(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(4) . ?
C166 C167 1.403(4) . ?
C166 C171 1.504(5) . ?
C2DA H2DA 0.9500 . ?
C2DA C1DA 1.391(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(5) . ?
C170 C169 1.396(4) . ?
C170 C172 1.497(5) . ?
C1CA H1CA 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.381(5) . ?
C6CA H6CA 0.9500 . ?
C6CA C5CA 1.344(5) . ?
C102 C101 1.391(4) . ?
C102 C104 1.502(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(5) . ?
C13 C14 1.402(5) . ?
C13 C201 1.541(4) . ?
C128 C127 1.401(5) . ?
C128 C130 1.498(6) . ?
C45 H45 0.9500 . ?
C50 C51 1.390(5) . ?
C50 C65 1.515(5) . ?
C133 C134 1.523(5) . ?
C133 C135 1.530(6) . ?
C133 C136 1.532(6) . ?
C5CA H5CA 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.335(5) . ?
C192 C193 1.395(5) . ?
C192 C197 1.518(5) . ?
C127 H127 0.9500 . ?
C127 C126 1.374(6) . ?
C169 H169 0.9500 . ?
C169 C168 1.378(6) . ?
C14 H14 0.9500 . ?
C175 C176 1.517(6) . ?
C175 C177 1.536(5) . ?
C175 C178 1.524(6) . ?
C38 H38 0.9500 . ?
C101 H101 0.9500 . ?
C101 C100 1.388(6) . ?
C9CA C0DA 1.390(5) . ?
C9CA C4DA 1.497(6) . ?
C30 H30 0.9500 . ?
C58 C63 1.497(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(5) . ?
C52 H52 0.9500 . ?
C196 C195 1.408(5) . ?
C196 C198 1.492(6) . ?
C125 H125 0.9500 . ?
C125 C126 1.376(5) . ?
C7DA C8DA 1.528(6) . ?
C7DA C41 1.502(6) . ?
C7DA C42 1.533(5) . ?
C100 C99 1.367(6) . ?
C100 C105 1.521(5) . ?
C99 H99 0.9500 . ?
C195 H195 0.9500 . ?
C195 C194 1.371(6) . ?
C107 C108 1.514(5) . ?
C107 C109 1.522(7) . ?
C107 C110 1.534(6) . ?
C167 H167 0.9500 . ?
C167 C168 1.390(6) . ?
C126 C131 1.516(5) . ?
C168 C173 1.515(5) . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C65 C66 1.534(6) . ?
C65 C67 1.514(6) . ?
C65 C68 1.530(6) . ?
C193 H193 0.9500 . ?
C193 C194 1.399(6) . ?
C5DA H5DA 0.9800 . ?
C5DA H5DB 0.9800 . ?
C5DA H5DC 0.9800 . ?
C197 H19A 0.9800 . ?
C197 H19B 0.9800 . ?
C197 H19C 0.9800 . ?
C1DA C0DA 1.377(6) . ?
C1DA C6DA 1.511(6) . ?
C194 C199 1.513(5) . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C135 H13F 0.9800 . ?
C0DA H0DA 0.9500 . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C198 H19D 0.9800 . ?
C198 H19E 0.9800 . ?
C198 H19F 0.9800 . ?
C176 H17D 0.9800 . ?
C176 H17E 0.9800 . ?
C176 H17F 0.9800 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C130 H13G 0.9800 . ?
C130 H13H 0.9800 . ?
C130 H13I 0.9800 . ?
C171 H17G 0.9800 . ?
C171 H17H 0.9800 . ?
C171 H17I 0.9800 . ?
C8DA H8DA 0.9800 . ?
C8DA H8DB 0.9800 . ?
C8DA H8DC 0.9800 . ?
C201 C202 1.515(6) . ?
C201 C203 1.501(7) . ?
C201 C204 1.507(7) . ?
C177 H17J 0.9800 . ?
C177 H17K 0.9800 . ?
C177 H17L 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C4DA H4DA 0.9800 . ?
C4DA H4DB 0.9800 . ?
C4DA H4DC 0.9800 . ?
C178 H17M 0.9800 . ?
C178 H17N 0.9800 . ?
C178 H17O 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C131 H13M 0.9800 . ?
C131 H13N 0.9800 . ?
C131 H13O 0.9800 . ?
C173 H17P 0.9800 . ?
C173 H17Q 0.9800 . ?
C173 H17R 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C199 H19G 0.9800 . ?
C199 H19H 0.9800 . ?
C199 H19I 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C6DA H6DA 0.9800 . ?
C6DA H6DB 0.9800 . ?
C6DA H6DC 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C202 H20A 0.9800 . ?
C202 H20B 0.9800 . ?
C202 H20C 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?

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
C75 C76 C77 133.0(3) . . ?
C80 C76 C75 120.4(2) . . ?
C80 C76 C77 106.6(2) . . ?
C5BA C0AA C1AA 107.1(2) . . ?
C3CA C0AA C5BA 128.2(3) . . ?
C3CA C0AA C1AA 124.5(3) . . ?
C84 C83 C75 117.2(3) . . ?
C82 C83 C75 119.8(3) . . ?
C82 C83 C84 122.9(3) . . ?
C70 C71 C72 108.4(3) . . ?
C70 C71 C85 123.5(3) . . ?
C85 C71 C72 127.7(3) . . ?
C76 C75 C83 116.7(3) . . ?
C74 C75 C76 125.4(3) . . ?
C74 C75 C83 117.9(3) . . ?
C6 C5 C11 108.3(2) . . ?
C6 C5 C4 121.9(3) . . ?
C4 C5 C11 129.8(3) . . ?
C70 C69 C84 106.0(3) . . ?
C96 C69 C84 126.6(3) . . ?
C96 C69 C70 126.9(3) . . ?
C5 C11 C16 106.8(3) . . ?
C10 C11 C5 126.4(3) . . ?
C10 C11 C16 126.2(3) . . ?
C5 C6 C17 108.6(3) . . ?
C5 C6 C1 123.4(3) . . ?
C1 C6 C17 127.9(3) . . ?
C5BA C4BA C6AA 118.2(2) . . ?
C5BA C4BA C3BA 123.7(3) . . ?
C3BA C4BA C6AA 118.0(3) . . ?
C2BA C1BA C0BA 129.9(3) . . ?
C2BA C1BA C7AA 121.1(3) . . ?
C7AA C1BA C0BA 109.0(3) . . ?
C7AA C6AA C4BA 118.3(2) . . ?
C7AA C6AA C5AA 123.1(3) . . ?
C5AA C6AA C4BA 118.4(3) . . ?
C78 C79 C80 109.0(3) . . ?
C78 C79 C119 123.6(3) . . ?
C119 C79 C80 127.4(3) . . ?
C36 C26 C25 126.7(3) . . ?
C36 C26 C27 126.7(3) . . ?
C27 C26 C25 106.0(3) . . ?
C83 C84 C69 131.3(3) . . ?
C72 C84 C83 121.4(3) . . ?
C72 C84 C69 107.4(3) . . ?
C4BA C5BA C0AA 132.4(2) . . ?
C3AA C5BA C0AA 107.1(3) . . ?
C3AA C5BA C4BA 120.2(3) . . ?
C84 C72 C71 109.0(3) . . ?
C84 C72 C73 120.6(3) . . ?
C73 C72 C71 130.3(3) . . ?
C21 C16 C11 132.0(3) . . ?
C17 C16 C11 107.2(3) . . ?
C17 C16 C21 120.8(3) . . ?
C1BA C0BA C43 128.0(3) . . ?
C9AA C0BA C1BA 109.4(3) . . ?
C9AA C0BA C43 122.5(3) . . ?
C24 C25 C26 107.7(3) . . ?
C24 C25 C20 121.4(3) . . ?
C20 C25 C26 130.9(3) . . ?
C83 C82 H82 119.1 . . ?
C81 C82 C83 121.9(3) . . ?
C81 C82 H82 119.1 . . ?
C78 C77 C76 106.7(3) . . ?
C118 C77 C76 126.8(3) . . ?
C118 C77 C78 126.4(3) . . ?
C1BA C2BA H2BA 120.2 . . ?
C3BA C2BA C1BA 119.6(3) . . ?
C3BA C2BA H2BA 120.2 . . ?
C117 C112 C111 127.2(3) . . ?
C117 C112 C113 115.7(3) . . ?
C113 C112 C111 117.1(3) . . ?
C76 C80 C79 109.3(2) . . ?
C76 C80 C81 121.5(3) . . ?
C81 C80 C79 129.3(3) . . ?
C0BA C9AA C8AA 107.6(3) . . ?
C0BA C9AA C46 122.4(3) . . ?
C46 C9AA C8AA 130.0(3) . . ?
C71 C70 C69 108.8(2) . . ?
C71 C70 C88 121.9(3) . . ?
C88 C70 C69 129.4(3) . . ?
C3DA C8CA C6BA 120.1(3) . . ?
C3DA C8CA C9CA 120.2(3) . . ?
C9CA C8CA C6BA 119.0(3) . . ?
C25 C24 C28 109.0(3) . . ?
C25 C24 C23 120.2(3) . . ?
C23 C24 C28 130.7(3) . . ?
C79 C78 C77 108.3(2) . . ?
C79 C78 C122 121.9(3) . . ?
C122 C78 C77 129.8(3) . . ?
C25 C20 C21 116.6(3) . . ?
C19 C20 C25 124.0(3) . . ?
C19 C20 C21 119.4(3) . . ?
C70 C88 C87 113.9(3) . . ?
C89 C88 C70 127.5(3) . . ?
C89 C88 C87 118.6(3) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 C20 121.9(3) . . ?
C18 C19 H19 119.0 . . ?
C1BA C7AA C6AA 120.2(3) . . ?
C1BA C7AA C8AA 106.7(3) . . ?
C6AA C7AA C8AA 133.1(2) . . ?
C26 C36 H36 114.7 . . ?
C26 C36 C35 130.7(3) . . ?
C35 C36 H36 114.7 . . ?
C112 C117 C118 128.2(3) . . ?
C116 C117 C112 117.9(3) . . ?
C116 C117 C118 113.9(3) . . ?
C32 C27 C26 128.8(3) . . ?
C28 C27 C26 108.6(2) . . ?
C28 C27 C32 122.2(3) . . ?
C16 C21 C20 116.7(3) . . ?
C22 C21 C16 124.7(3) . . ?
C22 C21 C20 118.5(3) . . ?
C98 C97 C89 119.5(3) . . ?
C102 C97 C89 120.8(3) . . ?
C102 C97 C98 119.7(3) . . ?
C112 C111 C123 115.1(3) . . ?
C122 C111 C112 129.5(3) . . ?
C122 C111 C123 115.3(3) . . ?
C2AA C1AA C0AA 107.3(3) . . ?
C2AA C1AA C7CA 122.4(3) . . ?
C7CA C1AA C0AA 130.2(3) . . ?
C1AA C2AA C3AA 109.5(2) . . ?
C1AA C2AA C4CA 122.0(3) . . ?
C3AA C2AA C4CA 128.4(3) . . ?
C55 C60 C62 119.9(3) . . ?
C59 C60 C55 119.1(3) . . ?
C59 C60 C62 121.0(3) . . ?
C16 C17 C6 109.1(2) . . ?
C16 C17 C18 121.3(3) . . ?
C18 C17 C6 129.6(3) . . ?
C34 C35 C36 127.8(3) . . ?
C37 C35 C36 114.1(3) . . ?
C37 C35 C34 118.1(3) . . ?
C7AA C8AA C9AA 106.7(2) . . ?
C54 C8AA C9AA 125.3(3) . . ?
C54 C8AA C7AA 127.6(3) . . ?
C6AA C5AA H5AA 118.8 . . ?
C4AA C5AA C6AA 122.4(3) . . ?
C4AA C5AA H5AA 118.8 . . ?
C90 C95 C96 127.8(3) . . ?
C94 C95 C90 118.5(3) . . ?
C94 C95 C96 113.7(3) . . ?
C27 C32 C31 113.8(3) . . ?
C33 C32 C27 127.1(3) . . ?
C33 C32 C31 119.0(3) . . ?
C35 C34 C33 127.3(3) . . ?
C40 C34 C35 116.1(3) . . ?
C40 C34 C33 116.7(3) . . ?
C5 C4 C3 114.4(3) . . ?
C7 C4 C5 127.1(3) . . ?
C7 C4 C3 118.5(3) . . ?
C95 C90 C89 128.2(3) . . ?
C91 C90 C95 115.4(3) . . ?
C91 C90 C89 116.4(3) . . ?
C112 C113 H113 117.3 . . ?
C114 C113 C112 125.3(3) . . ?
C114 C113 H113 117.3 . . ?
C3CA C2CA C1CA 114.2(3) . . ?
C7BA C2CA C3CA 128.1(3) . . ?
C7BA C2CA C1CA 117.4(3) . . ?
C78 C122 C121 114.1(3) . . ?
C111 C122 C78 127.4(3) . . ?
C111 C122 C121 118.6(3) . . ?
C5BA C3AA C2AA 108.6(3) . . ?
C4AA C3AA C5BA 121.4(3) . . ?
C4AA C3AA C2AA 129.8(3) . . ?
C88 C89 C97 116.5(3) . . ?
C88 C89 C90 128.5(3) . . ?
C90 C89 C97 114.9(3) . . ?
C60 C55 C47 119.4(3) . . ?
C60 C55 C56 119.8(3) . . ?
C56 C55 C47 120.7(3) . . ?
C7BA C6BA C8CA 112.8(3) . . ?
C7CA C6BA C8CA 118.4(3) . . ?
C7CA C6BA C7BA 128.8(3) . . ?
C3 C2 H2 119.0 . . ?
C3 C2 C1 122.0(3) . . ?
C1 C2 H2 119.0 . . ?
C113 C114 C115 117.6(3) . . ?
C113 C114 C133 122.7(3) . . ?
C115 C114 C133 119.7(3) . . ?
C124 C123 C111 119.4(3) . . ?
C124 C123 C128 120.5(3) . . ?
C128 C123 C111 120.2(3) . . ?
C77 C118 C117 131.3(3) . . ?
C77 C118 H118 114.3 . . ?
C117 C118 H118 114.3 . . ?
C11 C10 H10 114.3 . . ?
C11 C10 C9 131.4(3) . . ?
C9 C10 H10 114.3 . . ?
C27 C28 C24 108.5(3) . . ?
C27 C28 C29 123.2(3) . . ?
C29 C28 C24 127.9(3) . . ?
C5AA C4AA C3AA 119.3(3) . . ?
C5AA C4AA H4AA 120.3 . . ?
C3AA C4AA H4AA 120.3 . . ?
C4 C3 H3 118.0 . . ?
C2 C3 C4 124.1(3) . . ?
C2 C3 H3 118.0 . . ?
C4BA C3BA H3BA 118.7 . . ?
C2BA C3BA C4BA 122.5(3) . . ?
C2BA C3BA H3BA 118.7 . . ?
C122 C121 H121 117.7 . . ?
C120 C121 C122 124.6(3) . . ?
C120 C121 H121 117.7 . . ?
O106 C85 C71 124.7(3) . . ?
O106 C85 C86 121.2(3) . . ?
C71 C85 C86 114.1(3) . . ?
C8 C9 C10 127.3(3) . . ?
C15 C9 C10 114.3(3) . . ?
C15 C9 C8 118.4(3) . . ?
C69 C96 C95 130.6(3) . . ?
C69 C96 H96 114.7 . . ?
C95 C96 H96 114.7 . . ?
C9AA C46 C45 113.8(3) . . ?
C47 C46 C9AA 128.6(3) . . ?
C47 C46 C45 117.6(3) . . ?
C75 C74 H74 118.2 . . ?
C73 C74 C75 123.7(3) . . ?
C73 C74 H74 118.2 . . ?
O64 C43 C0BA 123.6(3) . . ?
O64 C43 C44 122.2(3) . . ?
C44 C43 C0BA 114.1(3) . . ?
C82 C81 C80 119.0(3) . . ?
C82 C81 H81 120.5 . . ?
C80 C81 H81 120.5 . . ?
C4 C7 C191 115.3(3) . . ?
C4 C7 C8 129.3(3) . . ?
C8 C7 C191 115.4(3) . . ?
C53 C48 C47 127.1(3) . . ?
C49 C48 C53 116.9(3) . . ?
C49 C48 C47 116.1(3) . . ?
C0AA C3CA C2CA 131.5(3) . . ?
C0AA C3CA H3CA 114.3 . . ?
C2CA C3CA H3CA 114.3 . . ?
C8AA C54 H54 114.6 . . ?
C8AA C54 C53 130.8(3) . . ?
C53 C54 H54 114.6 . . ?
C48 C53 C54 128.9(3) . . ?
C52 C53 C48 117.4(3) . . ?
C52 C53 C54 113.7(3) . . ?
C72 C73 H73 120.8 . . ?
C74 C73 C72 118.3(3) . . ?
C74 C73 H73 120.8 . . ?
C32 C33 C34 129.2(3) . . ?
C32 C33 C165 115.3(3) . . ?
C34 C33 C165 115.5(3) . . ?
C46 C47 C55 117.9(3) . . ?
C46 C47 C48 127.8(3) . . ?
C48 C47 C55 114.2(3) . . ?
C90 C91 H91 117.3 . . ?
C92 C91 C90 125.4(3) . . ?
C92 C91 H91 117.3 . . ?
C2CA C7BA C6BA 126.4(3) . . ?
C8BA C7BA C2CA 116.8(3) . . ?
C8BA C7BA C6BA 116.7(3) . . ?
O200 C1 C6 125.1(3) . . ?
O200 C1 C2 121.1(3) . . ?
C6 C1 C2 113.8(3) . . ?
C8CA C3DA C5DA 120.4(3) . . ?
C2DA C3DA C8CA 119.2(3) . . ?
C2DA C3DA C5DA 120.4(4) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 C24 118.6(3) . . ?
C22 C23 H23 120.7 . . ?
C85 C86 H86 118.8 . . ?
C87 C86 C85 122.3(3) . . ?
C87 C86 H86 118.8 . . ?
C166 C165 C33 121.8(3) . . ?
C166 C165 C170 120.8(3) . . ?
C170 C165 C33 117.4(3) . . ?
C88 C87 H87 117.9 . . ?
C86 C87 C88 124.2(3) . . ?
C86 C87 H87 117.9 . . ?
O132 C119 C79 124.9(3) . . ?
O132 C119 C120 121.0(3) . . ?
C79 C119 C120 114.0(3) . . ?
C192 C191 C7 118.1(3) . . ?
C192 C191 C196 120.7(3) . . ?
C196 C191 C7 121.2(3) . . ?
C117 C116 H116 118.0 . . ?
C115 C116 C117 124.1(3) . . ?
C115 C116 H116 118.0 . . ?
C21 C22 H22 118.5 . . ?
C23 C22 C21 123.1(3) . . ?
C23 C22 H22 118.5 . . ?
C9 C8 C7 127.7(3) . . ?
C12 C8 C9 115.6(3) . . ?
C12 C8 C7 116.7(3) . . ?
C40 C39 C175 120.8(3) . . ?
C40 C39 C38 117.1(3) . . ?
C38 C39 C175 122.2(3) . . ?
C92 C93 H93 120.1 . . ?
C94 C93 H93 120.1 . . ?
C94 C93 C92 119.8(3) . . ?
C1AA C7CA C6CA 114.5(3) . . ?
C6BA C7CA C1AA 127.1(3) . . ?
C6BA C7CA C6CA 118.3(3) . . ?
C121 C120 C119 121.7(3) . . ?
C121 C120 H120 119.1 . . ?
C119 C120 H120 119.1 . . ?
C19 C18 C17 118.4(3) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C34 C40 H40 117.4 . . ?
C39 C40 C34 125.2(3) . . ?
C39 C40 H40 117.4 . . ?
O38 C4CA C2AA 123.1(3) . . ?
O38 C4CA C5CA 122.1(3) . . ?
C5CA C4CA C2AA 114.8(3) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 C114 119.4(3) . . ?
C116 C115 H115 120.3 . . ?
O174 C29 C28 124.9(3) . . ?
O174 C29 C30 120.9(3) . . ?
C28 C29 C30 114.2(3) . . ?
C123 C124 C125 119.0(3) . . ?
C123 C124 C129 121.2(3) . . ?
C125 C124 C129 119.8(3) . . ?
C9 C15 H15 118.2 . . ?
C14 C15 C9 123.7(3) . . ?
C14 C15 H15 118.2 . . ?
C8BA C9BA C7DA 118.6(3) . . ?
C0CA C9BA C8BA 117.3(3) . . ?
C0CA C9BA C7DA 124.1(3) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 C43 122.6(3) . . ?
C45 C44 H44 118.7 . . ?
C91 C92 C93 117.5(3) . . ?
C91 C92 C107 119.3(3) . . ?
C93 C92 C107 123.2(3) . . ?
C95 C94 H94 118.3 . . ?
C93 C94 C95 123.4(3) . . ?
C93 C94 H94 118.3 . . ?
C97 C98 C103 121.3(3) . . ?
C99 C98 C97 118.4(4) . . ?
C99 C98 C103 120.3(3) . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C55 C56 C61 120.6(3) . . ?
C57 C56 C55 119.1(3) . . ?
C57 C56 C61 120.2(3) . . ?
C7BA C8BA H8BA 117.7 . . ?
C9BA C8BA C7BA 124.7(3) . . ?
C9BA C8BA H8BA 117.7 . . ?
C9BA C0CA H0CA 119.8 . . ?
C1CA C0CA C9BA 120.3(3) . . ?
C1CA C0CA H0CA 119.8 . . ?
C60 C59 H59 118.8 . . ?
C60 C59 C58 122.5(4) . . ?
C58 C59 H59 118.8 . . ?
C35 C37 H37 118.6 . . ?
C38 C37 C35 122.9(3) . . ?
C38 C37 H37 118.6 . . ?
C165 C166 C167 119.4(3) . . ?
C165 C166 C171 120.8(3) . . ?
C167 C166 C171 119.8(3) . . ?
C3DA C2DA H2DA 119.3 . . ?
C3DA C2DA C1DA 121.4(4) . . ?
C1DA C2DA H2DA 119.3 . . ?
C8 C12 H12 117.3 . . ?
C13 C12 C8 125.3(3) . . ?
C13 C12 H12 117.3 . . ?
C165 C170 C172 121.2(3) . . ?
C169 C170 C165 118.1(3) . . ?
C169 C170 C172 120.6(3) . . ?
C2CA C1CA H1CA 118.4 . . ?
C0CA C1CA C2CA 123.2(3) . . ?
C0CA C1CA H1CA 118.4 . . ?
C48 C49 H49 117.2 . . ?
C50 C49 C48 125.5(4) . . ?
C50 C49 H49 117.2 . . ?
C7CA C6CA H6CA 118.6 . . ?
C5CA C6CA C7CA 122.9(3) . . ?
C5CA C6CA H6CA 118.6 . . ?
C97 C102 C104 120.5(3) . . ?
C101 C102 C97 119.4(3) . . ?
C101 C102 C104 120.0(3) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 C56 121.9(3) . . ?
C58 C57 H57 119.0 . . ?
C12 C13 C14 117.7(3) . . ?
C12 C13 C201 121.3(3) . . ?
C14 C13 C201 121.0(3) . . ?
C123 C128 C130 121.7(3) . . ?
C127 C128 C123 118.1(3) . . ?
C127 C128 C130 120.2(3) . . ?
C46 C45 H45 118.5 . . ?
C44 C45 C46 122.9(3) . . ?
C44 C45 H45 118.5 . . ?
C49 C50 C51 116.4(3) . . ?
C49 C50 C65 120.0(3) . . ?
C51 C50 C65 123.5(3) . . ?
C134 C133 C114 112.2(3) . . ?
C134 C133 C135 109.5(3) . . ?
C134 C133 C136 108.7(3) . . ?
C135 C133 C114 109.3(3) . . ?
C135 C133 C136 109.1(3) . . ?
C136 C133 C114 108.0(3) . . ?
C4CA C5CA H5CA 118.6 . . ?
C6CA C5CA C4CA 122.9(3) . . ?
C6CA C5CA H5CA 118.6 . . ?
C32 C31 H31 117.8 . . ?
C30 C31 C32 124.4(3) . . ?
C30 C31 H31 117.8 . . ?
C191 C192 C193 120.0(3) . . ?
C191 C192 C197 120.4(3) . . ?
C193 C192 C197 119.5(4) . . ?
C128 C127 H127 118.9 . . ?
C126 C127 C128 122.3(3) . . ?
C126 C127 H127 118.9 . . ?
C170 C169 H169 119.0 . . ?
C168 C169 C170 122.0(4) . . ?
C168 C169 H169 119.0 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C176 C175 C39 107.4(3) . . ?
C176 C175 C177 110.3(3) . . ?
C176 C175 C178 109.2(4) . . ?
C177 C175 C39 110.4(3) . . ?
C178 C175 C39 111.5(3) . . ?
C178 C175 C177 108.0(4) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 H38 119.7 . . ?
C102 C101 H101 119.2 . . ?
C100 C101 C102 121.6(4) . . ?
C100 C101 H101 119.2 . . ?
C8CA C9CA C4DA 121.2(3) . . ?
C0DA C9CA C8CA 118.5(4) . . ?
C0DA C9CA C4DA 120.3(4) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.2(3) . . ?
C31 C30 H30 118.9 . . ?
C59 C58 C63 120.9(4) . . ?
C57 C58 C59 117.6(3) . . ?
C57 C58 C63 121.5(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51 119.7 . . ?
C53 C52 H52 118.5 . . ?
C51 C52 C53 123.0(4) . . ?
C51 C52 H52 118.5 . . ?
C191 C196 C198 121.8(3) . . ?
C195 C196 C191 117.4(4) . . ?
C195 C196 C198 120.8(3) . . ?
C124 C125 H125 119.3 . . ?
C126 C125 C124 121.5(4) . . ?
C126 C125 H125 119.3 . . ?
C8DA C7DA C9BA 107.5(3) . . ?
C8DA C7DA C42 107.9(3) . . ?
C41 C7DA C9BA 111.2(3) . . ?
C41 C7DA C8DA 110.7(4) . . ?
C41 C7DA C42 108.9(4) . . ?
C42 C7DA C9BA 110.6(3) . . ?
C101 C100 C105 121.4(4) . . ?
C99 C100 C101 118.0(3) . . ?
C99 C100 C105 120.6(4) . . ?
C98 C99 H99 118.6 . . ?
C100 C99 C98 122.8(4) . . ?
C100 C99 H99 118.6 . . ?
C196 C195 H195 118.6 . . ?
C194 C195 C196 122.7(4) . . ?
C194 C195 H195 118.6 . . ?
C92 C107 C110 109.4(3) . . ?
C108 C107 C92 112.1(3) . . ?
C108 C107 C109 109.7(4) . . ?
C108 C107 C110 107.9(4) . . ?
C109 C107 C92 108.5(3) . . ?
C109 C107 C110 109.3(4) . . ?
C166 C167 H167 119.6 . . ?
C168 C167 C166 120.7(4) . . ?
C168 C167 H167 119.6 . . ?
C127 C126 C125 118.6(3) . . ?
C127 C126 C131 120.8(4) . . ?
C125 C126 C131 120.6(4) . . ?
C169 C168 C167 118.8(3) . . ?
C169 C168 C173 120.2(4) . . ?
C167 C168 C173 120.9(4) . . ?
C124 C129 H12A 109.5 . . ?
C124 C129 H12B 109.5 . . ?
C124 C129 H12C 109.5 . . ?
H12A C129 H12B 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C50 C65 C66 111.6(3) . . ?
C50 C65 C68 109.8(3) . . ?
C67 C65 C50 108.6(3) . . ?
C67 C65 C66 108.9(4) . . ?
C67 C65 C68 110.0(4) . . ?
C68 C65 C66 107.9(4) . . ?
C192 C193 H193 119.6 . . ?
C192 C193 C194 120.8(4) . . ?
C194 C193 H193 119.6 . . ?
C3DA C5DA H5DA 109.5 . . ?
C3DA C5DA H5DB 109.5 . . ?
C3DA C5DA H5DC 109.5 . . ?
H5DA C5DA H5DB 109.5 . . ?
H5DA C5DA H5DC 109.5 . . ?
H5DB C5DA H5DC 109.5 . . ?
C192 C197 H19A 109.5 . . ?
C192 C197 H19B 109.5 . . ?
C192 C197 H19C 109.5 . . ?
H19A C197 H19B 109.5 . . ?
H19A C197 H19C 109.5 . . ?
H19B C197 H19C 109.5 . . ?
C2DA C1DA C6DA 121.3(4) . . ?
C0DA C1DA C2DA 118.3(4) . . ?
C0DA C1DA C6DA 120.4(4) . . ?
C195 C194 C193 118.2(3) . . ?
C195 C194 C199 120.5(4) . . ?
C193 C194 C199 121.3(4) . . ?
C133 C134 H13A 109.5 . . ?
C133 C134 H13B 109.5 . . ?
C133 C134 H13C 109.5 . . ?
H13A C134 H13B 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C133 C135 H13D 109.5 . . ?
C133 C135 H13E 109.5 . . ?
C133 C135 H13F 109.5 . . ?
H13D C135 H13E 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C9CA C0DA H0DA 118.9 . . ?
C1DA C0DA C9CA 122.3(4) . . ?
C1DA C0DA H0DA 118.9 . . ?
C170 C172 H17A 109.5 . . ?
C170 C172 H17B 109.5 . . ?
C170 C172 H17C 109.5 . . ?
H17A C172 H17B 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C196 C198 H19D 109.5 . . ?
C196 C198 H19E 109.5 . . ?
C196 C198 H19F 109.5 . . ?
H19D C198 H19E 109.5 . . ?
H19D C198 H19F 109.5 . . ?
H19E C198 H19F 109.5 . . ?
C175 C176 H17D 109.5 . . ?
C175 C176 H17E 109.5 . . ?
C175 C176 H17F 109.5 . . ?
H17D C176 H17E 109.5 . . ?
H17D C176 H17F 109.5 . . ?
H17E C176 H17F 109.5 . . ?
C102 C104 H10A 109.5 . . ?
C102 C104 H10B 109.5 . . ?
C102 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C128 C130 H13G 109.5 . . ?
C128 C130 H13H 109.5 . . ?
C128 C130 H13I 109.5 . . ?
H13G C130 H13H 109.5 . . ?
H13G C130 H13I 109.5 . . ?
H13H C130 H13I 109.5 . . ?
C166 C171 H17G 109.5 . . ?
C166 C171 H17H 109.5 . . ?
C166 C171 H17I 109.5 . . ?
H17G C171 H17H 109.5 . . ?
H17G C171 H17I 109.5 . . ?
H17H C171 H17I 109.5 . . ?
C7DA C8DA H8DA 109.5 . . ?
C7DA C8DA H8DB 109.5 . . ?
C7DA C8DA H8DC 109.5 . . ?
H8DA C8DA H8DB 109.5 . . ?
H8DA C8DA H8DC 109.5 . . ?
H8DB C8DA H8DC 109.5 . . ?
C202 C201 C13 111.3(3) . . ?
C203 C201 C13 110.6(4) . . ?
C203 C201 C202 107.2(4) . . ?
C203 C201 C204 111.1(5) . . ?
C204 C201 C13 107.7(3) . . ?
C204 C201 C202 109.0(5) . . ?
C175 C177 H17J 109.5 . . ?
C175 C177 H17K 109.5 . . ?
C175 C177 H17L 109.5 . . ?
H17J C177 H17K 109.5 . . ?
H17J C177 H17L 109.5 . . ?
H17K C177 H17L 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C7DA C41 H41A 109.5 . . ?
C7DA C41 H41B 109.5 . . ?
C7DA C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C100 C105 H10D 109.5 . . ?
C100 C105 H10E 109.5 . . ?
C100 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C98 C103 H10G 109.5 . . ?
C98 C103 H10H 109.5 . . ?
C98 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C9CA C4DA H4DA 109.5 . . ?
C9CA C4DA H4DB 109.5 . . ?
C9CA C4DA H4DC 109.5 . . ?
H4DA C4DA H4DB 109.5 . . ?
H4DA C4DA H4DC 109.5 . . ?
H4DB C4DA H4DC 109.5 . . ?
C175 C178 H17M 109.5 . . ?
C175 C178 H17N 109.5 . . ?
C175 C178 H17O 109.5 . . ?
H17M C178 H17N 109.5 . . ?
H17M C178 H17O 109.5 . . ?
H17N C178 H17O 109.5 . . ?
C107 C108 H10J 109.5 . . ?
C107 C108 H10K 109.5 . . ?
C107 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C133 C136 H13J 109.5 . . ?
C133 C136 H13K 109.5 . . ?
C133 C136 H13L 109.5 . . ?
H13J C136 H13K 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C7DA C42 H42A 109.5 . . ?
C7DA C42 H42B 109.5 . . ?
C7DA C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C126 C131 H13M 109.5 . . ?
C126 C131 H13N 109.5 . . ?
C126 C131 H13O 109.5 . . ?
H13M C131 H13N 109.5 . . ?
H13M C131 H13O 109.5 . . ?
H13N C131 H13O 109.5 . . ?
C168 C173 H17P 109.5 . . ?
C168 C173 H17Q 109.5 . . ?
C168 C173 H17R 109.5 . . ?
H17P C173 H17Q 109.5 . . ?
H17P C173 H17R 109.5 . . ?
H17Q C173 H17R 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C194 C199 H19G 109.5 . . ?
C194 C199 H19H 109.5 . . ?
C194 C199 H19I 109.5 . . ?
H19G C199 H19H 109.5 . . ?
H19G C199 H19I 109.5 . . ?
H19H C199 H19I 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C1DA C6DA H6DA 109.5 . . ?
C1DA C6DA H6DB 109.5 . . ?
C1DA C6DA H6DC 109.5 . . ?
H6DA C6DA H6DB 109.5 . . ?
H6DA C6DA H6DC 109.5 . . ?
H6DB C6DA H6DC 109.5 . . ?
C107 C109 H10M 109.5 . . ?
C107 C109 H10N 109.5 . . ?
C107 C109 H10O 109.5 . . ?
H10M C109 H10N 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C201 C202 H20A 109.5 . . ?
C201 C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20A C202 H20B 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C201 C203 H20D 109.5 . . ?
C201 C203 H20E 109.5 . . ?
C201 C203 H20F 109.5 . . ?
H20D C203 H20E 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
C201 C204 H20G 109.5 . . ?
C201 C204 H20H 109.5 . . ?
C201 C204 H20I 109.5 . . ?
H20G C204 H20H 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O64 C43 C44 C45 -173.6(3) . . . . ?
O106 C85 C86 C87 177.9(4) . . . . ?
O38 C4CA C5CA C6CA 177.2(4) . . . . ?
O132 C119 C120 C121 177.3(4) . . . . ?
O174 C29 C30 C31 -177.1(4) . . . . ?
C76 C75 C74 C73 179.7(3) . . . . ?
C76 C77 C78 C79 1.1(4) . . . . ?
C76 C77 C78 C122 -179.7(3) . . . . ?
C76 C77 C118 C117 -176.5(3) . . . . ?
C76 C80 C81 C82 -4.1(5) . . . . ?
C0AA C5BA C3AA C2AA 1.4(4) . . . . ?
C0AA C5BA C3AA C4AA -174.4(3) . . . . ?
C0AA C1AA C2AA C3AA 5.2(4) . . . . ?
C0AA C1AA C2AA C4CA -174.5(3) . . . . ?
C0AA C1AA C7CA C6BA -7.5(6) . . . . ?
C0AA C1AA C7CA C6CA 176.0(3) . . . . ?
C83 C75 C74 C73 -0.4(5) . . . . ?
C83 C84 C72 C71 173.8(3) . . . . ?
C83 C84 C72 C73 -7.3(5) . . . . ?
C83 C82 C81 C80 -0.2(5) . . . . ?
C71 C72 C73 C74 177.6(3) . . . . ?
C71 C70 C88 C89 -175.8(3) . . . . ?
C71 C70 C88 C87 4.8(5) . . . . ?
C71 C85 C86 C87 -0.1(5) . . . . ?
C75 C76 C77 C78 179.5(3) . . . . ?
C75 C76 C77 C118 0.8(6) . . . . ?
C75 C76 C80 C79 -179.8(3) . . . . ?
C75 C76 C80 C81 1.0(5) . . . . ?
C75 C83 C84 C69 -168.1(3) . . . . ?
C75 C83 C84 C72 11.4(5) . . . . ?
C75 C83 C82 C81 7.5(5) . . . . ?
C75 C74 C73 C72 4.9(5) . . . . ?
C5 C11 C16 C21 179.2(3) . . . . ?
C5 C11 C16 C17 -3.5(4) . . . . ?
C5 C11 C10 C9 -9.3(6) . . . . ?
C5 C6 C17 C16 -1.6(4) . . . . ?
C5 C6 C17 C18 177.8(3) . . . . ?
C5 C6 C1 O200 -174.3(3) . . . . ?
C5 C6 C1 C2 6.3(5) . . . . ?
C5 C4 C3 C2 3.1(5) . . . . ?
C5 C4 C7 C191 170.3(3) . . . . ?
C5 C4 C7 C8 -7.6(6) . . . . ?
C69 C84 C72 C71 -6.5(4) . . . . ?
C69 C84 C72 C73 172.3(3) . . . . ?
C69 C70 C88 C89 6.2(6) . . . . ?
C69 C70 C88 C87 -173.2(3) . . . . ?
C11 C5 C6 C17 -0.7(4) . . . . ?
C11 C5 C6 C1 176.5(3) . . . . ?
C11 C5 C4 C3 178.5(3) . . . . ?
C11 C5 C4 C7 -1.2(6) . . . . ?
C11 C16 C21 C20 165.9(3) . . . . ?
C11 C16 C21 C22 -16.3(6) . . . . ?
C11 C16 C17 C6 3.1(4) . . . . ?
C11 C16 C17 C18 -176.3(3) . . . . ?
C11 C10 C9 C8 -1.1(6) . . . . ?
C11 C10 C9 C15 -179.3(4) . . . . ?
C6 C5 C11 C16 2.5(4) . . . . ?
C6 C5 C11 C10 -169.0(3) . . . . ?
C6 C5 C4 C3 -1.0(5) . . . . ?
C6 C5 C4 C7 179.4(3) . . . . ?
C6 C17 C18 C19 -173.5(3) . . . . ?
C4BA C6AA C7AA C1BA 4.3(5) . . . . ?
C4BA C6AA C7AA C8AA -177.2(3) . . . . ?
C4BA C6AA C5AA C4AA 2.6(5) . . . . ?
C4BA C5BA C3AA C2AA 175.8(3) . . . . ?
C4BA C5BA C3AA C4AA 0.0(5) . . . . ?
C1BA C0BA C9AA C8AA 2.3(4) . . . . ?
C1BA C0BA C9AA C46 -177.3(3) . . . . ?
C1BA C0BA C43 O64 -11.4(6) . . . . ?
C1BA C0BA C43 C44 166.7(3) . . . . ?
C1BA C2BA C3BA C4BA 2.3(5) . . . . ?
C1BA C7AA C8AA C9AA 8.1(4) . . . . ?
C1BA C7AA C8AA C54 -165.4(3) . . . . ?
C6AA C4BA C5BA C0AA 173.5(3) . . . . ?
C6AA C4BA C5BA C3AA 0.7(5) . . . . ?
C6AA C4BA C3BA C2BA -3.7(5) . . . . ?
C6AA C7AA C8AA C9AA -170.5(3) . . . . ?
C6AA C7AA C8AA C54 16.0(6) . . . . ?
C6AA C5AA C4AA C3AA -1.8(5) . . . . ?
C79 C80 C81 C82 176.9(3) . . . . ?
C79 C78 C122 C111 177.7(3) . . . . ?
C79 C78 C122 C121 -2.5(5) . . . . ?
C79 C119 C120 C121 -1.2(5) . . . . ?
C26 C25 C24 C28 4.8(4) . . . . ?
C26 C25 C24 C23 -176.8(3) . . . . ?
C26 C25 C20 C19 -14.8(6) . . . . ?
C26 C25 C20 C21 167.9(3) . . . . ?
C26 C36 C35 C34 -5.4(6) . . . . ?
C26 C36 C35 C37 176.6(3) . . . . ?
C26 C27 C32 C33 -7.5(6) . . . . ?
C26 C27 C32 C31 171.5(3) . . . . ?
C26 C27 C28 C24 0.6(4) . . . . ?
C26 C27 C28 C29 -173.2(3) . . . . ?
C84 C83 C75 C76 172.3(3) . . . . ?
C84 C83 C75 C74 -7.5(4) . . . . ?
C84 C83 C82 C81 -175.1(3) . . . . ?
C84 C69 C70 C71 -4.4(4) . . . . ?
C84 C69 C70 C88 173.8(3) . . . . ?
C84 C69 C96 C95 179.9(3) . . . . ?
C84 C72 C73 C74 -1.0(5) . . . . ?
C5BA C0AA C1AA C2AA -4.3(4) . . . . ?
C5BA C0AA C1AA C7CA 173.0(3) . . . . ?
C5BA C0AA C3CA C2CA -169.8(3) . . . . ?
C5BA C4BA C6AA C7AA -178.0(3) . . . . ?
C5BA C4BA C6AA C5AA -2.0(5) . . . . ?
C5BA C4BA C3BA C2BA 174.5(3) . . . . ?
C5BA C3AA C4AA C5AA 0.5(5) . . . . ?
C72 C71 C70 C69 0.5(4) . . . . ?
C72 C71 C70 C88 -177.9(3) . . . . ?
C72 C71 C85 O106 -3.9(6) . . . . ?
C72 C71 C85 C86 174.0(3) . . . . ?
C16 C11 C10 C9 -179.2(3) . . . . ?
C16 C21 C22 C23 176.8(3) . . . . ?
C16 C17 C18 C19 5.8(5) . . . . ?
C0BA C1BA C2BA C3BA -174.9(3) . . . . ?
C0BA C1BA C7AA C6AA 172.0(3) . . . . ?
C0BA C1BA C7AA C8AA -6.8(4) . . . . ?
C0BA C9AA C8AA C7AA -6.4(4) . . . . ?
C0BA C9AA C8AA C54 167.2(3) . . . . ?
C0BA C9AA C46 C47 -168.4(3) . . . . ?
C0BA C9AA C46 C45 11.0(5) . . . . ?
C0BA C43 C44 C45 8.3(5) . . . . ?
C25 C26 C36 C35 -177.6(3) . . . . ?
C25 C26 C27 C32 -170.8(3) . . . . ?
C25 C26 C27 C28 2.3(4) . . . . ?
C25 C24 C28 C27 -3.4(4) . . . . ?
C25 C24 C28 C29 169.9(3) . . . . ?
C25 C24 C23 C22 4.9(5) . . . . ?
C25 C20 C19 C18 175.3(3) . . . . ?
C25 C20 C21 C16 -168.5(3) . . . . ?
C25 C20 C21 C22 13.5(5) . . . . ?
C82 C83 C75 C76 -10.2(4) . . . . ?
C82 C83 C75 C74 170.0(3) . . . . ?
C82 C83 C84 C69 14.5(5) . . . . ?
C82 C83 C84 C72 -165.9(3) . . . . ?
C77 C76 C75 C83 -174.5(3) . . . . ?
C77 C76 C75 C74 5.3(6) . . . . ?
C77 C76 C80 C79 0.6(4) . . . . ?
C77 C76 C80 C81 -178.6(3) . . . . ?
C77 C78 C122 C111 -1.3(6) . . . . ?
C77 C78 C122 C121 178.5(3) . . . . ?
C2BA C1BA C0BA C9AA -179.5(3) . . . . ?
C2BA C1BA C0BA C43 4.5(6) . . . . ?
C2BA C1BA C7AA C6AA -5.9(5) . . . . ?
C2BA C1BA C7AA C8AA 175.3(3) . . . . ?
C112 C117 C118 C77 -5.2(6) . . . . ?
C112 C117 C116 C115 2.1(5) . . . . ?
C112 C111 C122 C78 -0.1(6) . . . . ?
C112 C111 C122 C121 -179.9(3) . . . . ?
C112 C111 C123 C124 -83.8(4) . . . . ?
C112 C111 C123 C128 95.1(4) . . . . ?
C112 C113 C114 C115 1.9(6) . . . . ?
C112 C113 C114 C133 -176.9(3) . . . . ?
C80 C76 C75 C83 6.0(4) . . . . ?
C80 C76 C75 C74 -174.1(3) . . . . ?
C80 C76 C77 C78 -1.0(4) . . . . ?
C80 C76 C77 C118 -179.6(3) . . . . ?
C80 C79 C78 C77 -0.8(4) . . . . ?
C80 C79 C78 C122 180.0(3) . . . . ?
C80 C79 C119 O132 3.8(6) . . . . ?
C80 C79 C119 C120 -177.8(3) . . . . ?
C9AA C0BA C43 O64 173.0(3) . . . . ?
C9AA C0BA C43 C44 -8.9(5) . . . . ?
C9AA C8AA C54 C53 2.2(6) . . . . ?
C9AA C46 C47 C55 179.5(3) . . . . ?
C9AA C46 C47 C48 1.0(6) . . . . ?
C9AA C46 C45 C44 -11.7(5) . . . . ?
C70 C71 C72 C84 3.9(4) . . . . ?
C70 C71 C72 C73 -174.8(3) . . . . ?
C70 C71 C85 O106 -175.9(3) . . . . ?
C70 C71 C85 C86 2.0(5) . . . . ?
C70 C69 C84 C83 -173.7(3) . . . . ?
C70 C69 C84 C72 6.7(4) . . . . ?
C70 C69 C96 C95 9.5(6) . . . . ?
C70 C88 C89 C97 -177.0(3) . . . . ?
C70 C88 C89 C90 3.7(6) . . . . ?
C70 C88 C87 C86 -3.0(5) . . . . ?
C8CA C6BA C7BA C2CA -176.8(3) . . . . ?
C8CA C6BA C7BA C8BA 1.2(4) . . . . ?
C8CA C6BA C7CA C1AA -167.4(3) . . . . ?
C8CA C6BA C7CA C6CA 9.0(5) . . . . ?
C8CA C3DA C2DA C1DA 0.5(5) . . . . ?
C8CA C9CA C0DA C1DA -1.1(6) . . . . ?
C24 C25 C20 C19 164.3(3) . . . . ?
C24 C25 C20 C21 -13.0(5) . . . . ?
C24 C28 C29 O174 5.2(6) . . . . ?
C24 C28 C29 C30 -173.1(3) . . . . ?
C24 C23 C22 C21 -4.0(5) . . . . ?
C78 C79 C80 C76 0.1(4) . . . . ?
C78 C79 C80 C81 179.2(3) . . . . ?
C78 C79 C119 O132 -177.8(4) . . . . ?
C78 C79 C119 C120 0.6(5) . . . . ?
C78 C77 C118 C117 5.1(6) . . . . ?
C78 C122 C121 C120 1.9(5) . . . . ?
C20 C25 C24 C28 -174.5(3) . . . . ?
C20 C25 C24 C23 3.9(5) . . . . ?
C20 C19 C18 C17 -2.6(5) . . . . ?
C20 C21 C22 C23 -5.4(5) . . . . ?
C19 C20 C21 C16 14.1(5) . . . . ?
C19 C20 C21 C22 -163.9(3) . . . . ?
C7AA C1BA C0BA C9AA 2.9(4) . . . . ?
C7AA C1BA C0BA C43 -173.2(3) . . . . ?
C7AA C1BA C2BA C3BA 2.5(5) . . . . ?
C7AA C6AA C5AA C4AA 178.4(3) . . . . ?
C7AA C8AA C54 C53 174.5(3) . . . . ?
C36 C26 C25 C24 167.3(3) . . . . ?
C36 C26 C25 C20 -13.5(6) . . . . ?
C36 C26 C27 C32 17.5(6) . . . . ?
C36 C26 C27 C28 -169.4(3) . . . . ?
C36 C35 C34 C33 2.3(6) . . . . ?
C36 C35 C34 C40 -178.3(3) . . . . ?
C36 C35 C37 C38 179.2(3) . . . . ?
C117 C112 C111 C122 1.4(6) . . . . ?
C117 C112 C111 C123 176.9(3) . . . . ?
C117 C112 C113 C114 -2.2(5) . . . . ?
C117 C116 C115 C114 -2.6(6) . . . . ?
C27 C26 C25 C24 -4.3(4) . . . . ?
C27 C26 C25 C20 174.9(3) . . . . ?
C27 C26 C36 C35 -7.6(6) . . . . ?
C27 C32 C33 C34 -9.3(6) . . . . ?
C27 C32 C33 C165 170.5(3) . . . . ?
C27 C32 C31 C30 1.4(5) . . . . ?
C27 C28 C29 O174 177.7(4) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C21 C16 C17 C6 -179.2(3) . . . . ?
C21 C16 C17 C18 1.3(5) . . . . ?
C21 C20 C19 C18 -7.5(5) . . . . ?
C97 C98 C99 C100 1.2(6) . . . . ?
C97 C102 C101 C100 0.5(6) . . . . ?
C111 C112 C117 C118 1.0(6) . . . . ?
C111 C112 C117 C116 -178.2(3) . . . . ?
C111 C112 C113 C114 176.4(3) . . . . ?
C111 C122 C121 C120 -178.3(4) . . . . ?
C111 C123 C124 C125 -179.3(3) . . . . ?
C111 C123 C124 C129 2.9(5) . . . . ?
C111 C123 C128 C127 178.9(3) . . . . ?
C111 C123 C128 C130 0.5(5) . . . . ?
C1AA C0AA C5BA C4BA -171.7(3) . . . . ?
C1AA C0AA C5BA C3AA 1.8(4) . . . . ?
C1AA C0AA C3CA C2CA 15.9(6) . . . . ?
C1AA C2AA C3AA C5BA -4.2(4) . . . . ?
C1AA C2AA C3AA C4AA 171.0(3) . . . . ?
C1AA C2AA C4CA O38 177.7(3) . . . . ?
C1AA C2AA C4CA C5CA -3.1(5) . . . . ?
C1AA C7CA C6CA C5CA 1.9(5) . . . . ?
C2AA C1AA C7CA C6BA 169.5(3) . . . . ?
C2AA C1AA C7CA C6CA -7.0(5) . . . . ?
C2AA C3AA C4AA C5AA -174.2(3) . . . . ?
C2AA C4CA C5CA C6CA -2.0(6) . . . . ?
C60 C55 C47 C46 102.6(3) . . . . ?
C60 C55 C47 C48 -78.8(4) . . . . ?
C60 C55 C56 C57 -0.8(5) . . . . ?
C60 C55 C56 C61 177.5(3) . . . . ?
C60 C59 C58 C57 -0.5(5) . . . . ?
C60 C59 C58 C63 179.7(3) . . . . ?
C17 C6 C1 O200 2.4(6) . . . . ?
C17 C6 C1 C2 -177.1(3) . . . . ?
C17 C16 C21 C20 -11.1(5) . . . . ?
C17 C16 C21 C22 166.7(3) . . . . ?
C35 C34 C33 C32 10.4(6) . . . . ?
C35 C34 C33 C165 -169.4(3) . . . . ?
C35 C34 C40 C39 -2.2(5) . . . . ?
C35 C37 C38 C39 0.8(6) . . . . ?
C8AA C9AA C46 C47 12.1(6) . . . . ?
C8AA C9AA C46 C45 -168.5(3) . . . . ?
C8AA C54 C53 C48 3.6(7) . . . . ?
C8AA C54 C53 C52 -175.9(4) . . . . ?
C5AA C6AA C7AA C1BA -171.5(3) . . . . ?
C5AA C6AA C7AA C8AA 7.0(6) . . . . ?
C95 C90 C89 C88 -3.4(6) . . . . ?
C95 C90 C89 C97 177.4(3) . . . . ?
C95 C90 C91 C92 0.1(5) . . . . ?
C32 C27 C28 C24 174.2(3) . . . . ?
C32 C27 C28 C29 0.5(5) . . . . ?
C32 C33 C165 C166 91.3(4) . . . . ?
C32 C33 C165 C170 -88.0(4) . . . . ?
C32 C31 C30 C29 -1.8(6) . . . . ?
C34 C35 C37 C38 1.0(5) . . . . ?
C34 C33 C165 C166 -88.8(4) . . . . ?
C34 C33 C165 C170 91.9(4) . . . . ?
C4 C5 C11 C16 -177.0(3) . . . . ?
C4 C5 C11 C10 11.5(6) . . . . ?
C4 C5 C6 C17 178.9(3) . . . . ?
C4 C5 C6 C1 -3.9(5) . . . . ?
C4 C7 C191 C192 -87.0(4) . . . . ?
C4 C7 C191 C196 92.3(4) . . . . ?
C4 C7 C8 C9 3.6(6) . . . . ?
C4 C7 C8 C12 -175.3(3) . . . . ?
C90 C95 C96 C69 0.5(6) . . . . ?
C90 C95 C94 C93 0.0(6) . . . . ?
C90 C91 C92 C93 -1.1(6) . . . . ?
C90 C91 C92 C107 178.2(4) . . . . ?
C113 C112 C117 C118 179.5(3) . . . . ?
C113 C112 C117 C116 0.2(5) . . . . ?
C113 C112 C111 C122 -177.0(3) . . . . ?
C113 C112 C111 C123 -1.5(4) . . . . ?
C113 C114 C115 C116 0.5(5) . . . . ?
C113 C114 C133 C134 -8.1(5) . . . . ?
C113 C114 C133 C135 -129.7(4) . . . . ?
C113 C114 C133 C136 111.8(4) . . . . ?
C2CA C7BA C8BA C9BA 3.5(5) . . . . ?
C122 C111 C123 C124 92.4(4) . . . . ?
C122 C111 C123 C128 -88.7(4) . . . . ?
C122 C121 C120 C119 0.0(6) . . . . ?
C3AA C2AA C4CA O38 -2.1(6) . . . . ?
C3AA C2AA C4CA C5CA 177.2(3) . . . . ?
C89 C88 C87 C86 177.5(4) . . . . ?
C89 C97 C98 C99 178.3(3) . . . . ?
C89 C97 C98 C103 0.2(6) . . . . ?
C89 C97 C102 C101 -179.0(3) . . . . ?
C89 C97 C102 C104 -0.3(5) . . . . ?
C89 C90 C91 C92 -179.0(3) . . . . ?
C55 C60 C59 C58 0.3(5) . . . . ?
C55 C56 C57 C58 0.7(5) . . . . ?
C6BA C8CA C3DA C2DA -167.8(3) . . . . ?
C6BA C8CA C3DA C5DA 10.4(4) . . . . ?
C6BA C8CA C9CA C0DA 168.2(3) . . . . ?
C6BA C8CA C9CA C4DA -9.8(5) . . . . ?
C6BA C7BA C8BA C9BA -174.6(3) . . . . ?
C6BA C7CA C6CA C5CA -174.9(4) . . . . ?
C123 C111 C122 C78 -175.6(3) . . . . ?
C123 C111 C122 C121 4.6(5) . . . . ?
C123 C124 C125 C126 -0.1(6) . . . . ?
C123 C128 C127 C126 1.1(6) . . . . ?
C118 C77 C78 C79 179.8(3) . . . . ?
C118 C77 C78 C122 -1.1(6) . . . . ?
C118 C117 C116 C115 -177.2(3) . . . . ?
C10 C11 C16 C21 -9.3(6) . . . . ?
C10 C11 C16 C17 168.0(3) . . . . ?
C10 C9 C8 C7 4.4(6) . . . . ?
C10 C9 C8 C12 -176.8(3) . . . . ?
C10 C9 C15 C14 177.5(3) . . . . ?
C28 C24 C23 C22 -177.1(3) . . . . ?
C28 C27 C32 C33 -179.8(3) . . . . ?
C28 C27 C32 C31 -0.8(5) . . . . ?
C28 C29 C30 C31 1.3(6) . . . . ?
C3 C4 C7 C191 -9.3(5) . . . . ?
C3 C4 C7 C8 172.8(3) . . . . ?
C3 C2 C1 O200 176.4(3) . . . . ?
C3 C2 C1 C6 -4.1(5) . . . . ?
C3BA C4BA C6AA C7AA 0.2(4) . . . . ?
C3BA C4BA C6AA C5AA 176.3(3) . . . . ?
C3BA C4BA C5BA C0AA -4.7(6) . . . . ?
C3BA C4BA C5BA C3AA -177.4(3) . . . . ?
C85 C71 C72 C84 -169.1(3) . . . . ?
C85 C71 C72 C73 12.2(6) . . . . ?
C85 C71 C70 C69 173.8(3) . . . . ?
C85 C71 C70 C88 -4.5(5) . . . . ?
C85 C86 C87 C88 0.8(6) . . . . ?
C9 C8 C12 C13 -1.6(5) . . . . ?
C9 C15 C14 C13 0.5(6) . . . . ?
C96 C69 C84 C83 14.3(6) . . . . ?
C96 C69 C84 C72 -165.3(3) . . . . ?
C96 C69 C70 C71 167.6(3) . . . . ?
C96 C69 C70 C88 -14.3(6) . . . . ?
C96 C95 C90 C89 -2.7(6) . . . . ?
C96 C95 C90 C91 178.4(3) . . . . ?
C96 C95 C94 C93 -178.2(4) . . . . ?
C46 C9AA C8AA C7AA 173.2(3) . . . . ?
C46 C9AA C8AA C54 -13.2(6) . . . . ?
C43 C0BA C9AA C8AA 178.6(3) . . . . ?
C43 C0BA C9AA C46 -1.0(5) . . . . ?
C43 C44 C45 C46 2.0(6) . . . . ?
C7 C4 C3 C2 -177.2(3) . . . . ?
C7 C191 C192 C193 177.6(3) . . . . ?
C7 C191 C192 C197 -4.0(5) . . . . ?
C7 C191 C196 C195 -177.0(3) . . . . ?
C7 C191 C196 C198 2.1(6) . . . . ?
C7 C8 C12 C13 177.4(3) . . . . ?
C48 C53 C52 C51 -0.7(6) . . . . ?
C48 C49 C50 C51 0.6(6) . . . . ?
C48 C49 C50 C65 -178.7(3) . . . . ?
C3CA C0AA C5BA C4BA 13.3(6) . . . . ?
C3CA C0AA C5BA C3AA -173.3(3) . . . . ?
C3CA C0AA C1AA C2AA 171.0(3) . . . . ?
C3CA C0AA C1AA C7CA -11.7(6) . . . . ?
C3CA C2CA C7BA C6BA -14.5(6) . . . . ?
C3CA C2CA C7BA C8BA 167.5(4) . . . . ?
C3CA C2CA C1CA C0CA -170.4(4) . . . . ?
C54 C53 C52 C51 178.8(4) . . . . ?
C53 C48 C47 C55 173.3(3) . . . . ?
C53 C48 C47 C46 -8.3(6) . . . . ?
C53 C48 C49 C50 -1.8(5) . . . . ?
C33 C32 C31 C30 -179.4(4) . . . . ?
C33 C34 C40 C39 177.2(3) . . . . ?
C33 C165 C166 C167 -177.8(3) . . . . ?
C33 C165 C166 C171 1.6(5) . . . . ?
C33 C165 C170 C169 178.3(3) . . . . ?
C33 C165 C170 C172 0.3(5) . . . . ?
C47 C55 C56 C57 -177.2(3) . . . . ?
C47 C55 C56 C61 1.1(5) . . . . ?
C47 C46 C45 C44 167.8(3) . . . . ?
C47 C48 C53 C54 2.5(6) . . . . ?
C47 C48 C53 C52 -178.0(3) . . . . ?
C47 C48 C49 C50 178.0(3) . . . . ?
C91 C90 C89 C88 175.5(3) . . . . ?
C91 C90 C89 C97 -3.7(4) . . . . ?
C91 C92 C107 C108 176.9(4) . . . . ?
C91 C92 C107 C109 -61.8(5) . . . . ?
C91 C92 C107 C110 57.3(5) . . . . ?
C7BA C2CA C3CA C0AA 1.6(6) . . . . ?
C7BA C2CA C1CA C0CA 4.1(6) . . . . ?
C7BA C6BA C7CA C1AA 12.8(6) . . . . ?
C7BA C6BA C7CA C6CA -170.8(3) . . . . ?
C1 C6 C17 C16 -178.6(3) . . . . ?
C1 C6 C17 C18 0.7(6) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C3DA C8CA C6BA C7BA 80.5(4) . . . . ?
C3DA C8CA C6BA C7CA -99.3(4) . . . . ?
C3DA C8CA C9CA C0DA -1.9(5) . . . . ?
C3DA C8CA C9CA C4DA -179.8(3) . . . . ?
C3DA C2DA C1DA C0DA -3.4(5) . . . . ?
C3DA C2DA C1DA C6DA 175.7(4) . . . . ?
C23 C24 C28 C27 178.4(3) . . . . ?
C23 C24 C28 C29 -8.3(6) . . . . ?
C165 C166 C167 C168 -0.8(5) . . . . ?
C165 C170 C169 C168 -0.2(5) . . . . ?
C87 C88 C89 C97 2.4(5) . . . . ?
C87 C88 C89 C90 -176.9(3) . . . . ?
C119 C79 C80 C76 178.7(3) . . . . ?
C119 C79 C80 C81 -2.3(6) . . . . ?
C119 C79 C78 C77 -179.4(3) . . . . ?
C119 C79 C78 C122 1.4(5) . . . . ?
C191 C7 C8 C9 -174.4(3) . . . . ?
C191 C7 C8 C12 6.8(4) . . . . ?
C191 C192 C193 C194 -0.2(6) . . . . ?
C191 C196 C195 C194 -1.0(6) . . . . ?
C116 C117 C118 C77 174.1(4) . . . . ?
C8 C9 C15 C14 -0.8(5) . . . . ?
C8 C7 C191 C192 91.2(4) . . . . ?
C8 C7 C191 C196 -89.5(4) . . . . ?
C8 C12 C13 C14 1.3(6) . . . . ?
C8 C12 C13 C201 178.7(3) . . . . ?
C93 C92 C107 C108 -3.8(6) . . . . ?
C93 C92 C107 C109 117.4(4) . . . . ?
C93 C92 C107 C110 -123.4(5) . . . . ?
C7CA C1AA C2AA C3AA -172.3(3) . . . . ?
C7CA C1AA C2AA C4CA 7.9(5) . . . . ?
C7CA C6BA C7BA C2CA 3.1(6) . . . . ?
C7CA C6BA C7BA C8BA -179.0(3) . . . . ?
C7CA C6CA C5CA C4CA 2.5(6) . . . . ?
C40 C34 C33 C32 -169.0(3) . . . . ?
C40 C34 C33 C165 11.2(5) . . . . ?
C40 C39 C175 C176 70.2(4) . . . . ?
C40 C39 C175 C177 -50.2(5) . . . . ?
C40 C39 C175 C178 -170.2(4) . . . . ?
C40 C39 C38 C37 -3.2(5) . . . . ?
C4CA C2AA C3AA C5BA 175.5(3) . . . . ?
C4CA C2AA C3AA C4AA -9.2(6) . . . . ?
C115 C114 C133 C134 173.1(3) . . . . ?
C115 C114 C133 C135 51.5(4) . . . . ?
C115 C114 C133 C136 -67.0(5) . . . . ?
C124 C123 C128 C127 -2.3(5) . . . . ?
C124 C123 C128 C130 179.4(4) . . . . ?
C124 C125 C126 C127 -1.0(6) . . . . ?
C124 C125 C126 C131 179.2(4) . . . . ?
C15 C9 C8 C7 -177.6(3) . . . . ?
C15 C9 C8 C12 1.3(5) . . . . ?
C9BA C0CA C1CA C2CA 1.1(6) . . . . ?
C92 C93 C94 C95 -1.1(6) . . . . ?
C94 C95 C90 C89 179.4(3) . . . . ?
C94 C95 C90 C91 0.5(5) . . . . ?
C94 C95 C96 C69 178.6(4) . . . . ?
C94 C93 C92 C91 1.6(6) . . . . ?
C94 C93 C92 C107 -177.7(4) . . . . ?
C98 C97 C89 C88 91.6(4) . . . . ?
C98 C97 C89 C90 -89.0(4) . . . . ?
C98 C97 C102 C101 0.4(5) . . . . ?
C98 C97 C102 C104 179.1(4) . . . . ?
C62 C60 C55 C47 -2.5(4) . . . . ?
C62 C60 C55 C56 -178.9(3) . . . . ?
C62 C60 C59 C58 179.6(3) . . . . ?
C56 C55 C47 C46 -81.0(4) . . . . ?
C56 C55 C47 C48 97.6(4) . . . . ?
C56 C57 C58 C59 0.0(5) . . . . ?
C56 C57 C58 C63 179.8(4) . . . . ?
C8BA C9BA C0CA C1CA -3.9(6) . . . . ?
C8BA C9BA C7DA C8DA 63.2(4) . . . . ?
C8BA C9BA C7DA C41 -58.1(5) . . . . ?
C8BA C9BA C7DA C42 -179.2(4) . . . . ?
C0CA C9BA C8BA C7BA 1.5(6) . . . . ?
C0CA C9BA C7DA C8DA -114.7(4) . . . . ?
C0CA C9BA C7DA C41 124.0(4) . . . . ?
C0CA C9BA C7DA C42 2.9(5) . . . . ?
C59 C60 C55 C47 176.8(3) . . . . ?
C59 C60 C55 C56 0.3(4) . . . . ?
C37 C35 C34 C33 -179.8(3) . . . . ?
C37 C35 C34 C40 -0.4(5) . . . . ?
C166 C165 C170 C169 -1.0(5) . . . . ?
C166 C165 C170 C172 -178.9(3) . . . . ?
C166 C167 C168 C169 -0.4(6) . . . . ?
C166 C167 C168 C173 178.2(3) . . . . ?
C2DA C1DA C0DA C9CA 3.6(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C12 C13 C201 C202 27.8(6) . . . . ?
C12 C13 C201 C203 146.9(4) . . . . ?
C12 C13 C201 C204 -91.6(5) . . . . ?
C170 C165 C166 C167 1.5(5) . . . . ?
C170 C165 C166 C171 -179.1(3) . . . . ?
C170 C169 C168 C167 0.9(6) . . . . ?
C170 C169 C168 C173 -177.8(3) . . . . ?
C1CA C2CA C3CA C0AA 175.3(4) . . . . ?
C1CA C2CA C7BA C6BA 171.9(3) . . . . ?
C1CA C2CA C7BA C8BA -6.1(5) . . . . ?
C49 C48 C53 C54 -177.7(3) . . . . ?
C49 C48 C53 C52 1.8(5) . . . . ?
C49 C48 C47 C55 -6.6(4) . . . . ?
C49 C48 C47 C46 171.9(3) . . . . ?
C49 C50 C51 C52 0.6(6) . . . . ?
C49 C50 C65 C66 -172.2(4) . . . . ?
C49 C50 C65 C67 67.7(5) . . . . ?
C49 C50 C65 C68 -52.6(5) . . . . ?
C102 C97 C89 C88 -88.9(4) . . . . ?
C102 C97 C89 C90 90.4(4) . . . . ?
C102 C97 C98 C99 -1.2(5) . . . . ?
C102 C97 C98 C103 -179.2(4) . . . . ?
C102 C101 C100 C99 -0.5(6) . . . . ?
C102 C101 C100 C105 -179.6(4) . . . . ?
C128 C123 C124 C125 1.8(5) . . . . ?
C128 C123 C124 C129 -176.0(3) . . . . ?
C128 C127 C126 C125 0.5(6) . . . . ?
C128 C127 C126 C131 -179.8(4) . . . . ?
C45 C46 C47 C55 0.0(5) . . . . ?
C45 C46 C47 C48 -178.4(3) . . . . ?
C50 C51 C52 C53 -0.5(6) . . . . ?
C133 C114 C115 C116 179.4(3) . . . . ?
C31 C32 C33 C34 171.6(3) . . . . ?
C31 C32 C33 C165 -8.5(5) . . . . ?
C192 C191 C196 C195 2.3(5) . . . . ?
C192 C191 C196 C198 -178.6(4) . . . . ?
C192 C193 C194 C195 1.5(6) . . . . ?
C192 C193 C194 C199 -177.4(4) . . . . ?
C14 C13 C201 C202 -154.9(4) . . . . ?
C14 C13 C201 C203 -35.8(6) . . . . ?
C14 C13 C201 C204 85.7(5) . . . . ?
C175 C39 C40 C34 -174.1(3) . . . . ?
C175 C39 C38 C37 174.9(4) . . . . ?
C38 C39 C40 C34 4.0(6) . . . . ?
C38 C39 C175 C176 -107.9(4) . . . . ?
C38 C39 C175 C177 131.8(4) . . . . ?
C38 C39 C175 C178 11.8(5) . . . . ?
C101 C100 C99 C98 -0.3(6) . . . . ?
C9CA C8CA C6BA C7BA -89.5(4) . . . . ?
C9CA C8CA C6BA C7CA 90.7(4) . . . . ?
C9CA C8CA C3DA C2DA 2.1(4) . . . . ?
C9CA C8CA C3DA C5DA -179.7(3) . . . . ?
C51 C50 C65 C66 8.5(6) . . . . ?
C51 C50 C65 C67 -111.5(5) . . . . ?
C51 C50 C65 C68 128.1(4) . . . . ?
C196 C191 C192 C193 -1.7(5) . . . . ?
C196 C191 C192 C197 176.7(3) . . . . ?
C196 C195 C194 C193 -0.9(6) . . . . ?
C196 C195 C194 C199 178.0(4) . . . . ?
C7DA C9BA C8BA C7BA -176.5(3) . . . . ?
C7DA C9BA C0CA C1CA 174.1(4) . . . . ?
C129 C124 C125 C126 177.7(4) . . . . ?
C65 C50 C51 C52 179.9(4) . . . . ?
C5DA C3DA C2DA C1DA -177.7(3) . . . . ?
C197 C192 C193 C194 -178.7(4) . . . . ?
C172 C170 C169 C168 177.8(3) . . . . ?
C198 C196 C195 C194 179.9(4) . . . . ?
C104 C102 C101 C100 -178.3(4) . . . . ?
C130 C128 C127 C126 179.5(4) . . . . ?
C171 C166 C167 C168 179.8(4) . . . . ?
C201 C13 C14 C15 -178.1(4) . . . . ?
C61 C56 C57 C58 -177.7(4) . . . . ?
C105 C100 C99 C98 178.7(4) . . . . ?
C103 C98 C99 C100 179.2(4) . . . . ?
C4DA C9CA C0DA C1DA 176.9(4) . . . . ?
C6DA C1DA C0DA C9CA -175.4(4) . . . . ?

_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 2.919
_oxdiff_exptl_absorpt_empirical_full_min 0.243
####################################################################### 
# 
# 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_tx15856a_auto
_database_code_depnum_ccdc_archive 'CCDC 2478868'
loop_
_audit_author_name
_audit_author_address
'Liangliang Chen'
;Jianghan university
China
;
_audit_update_record             
;
2025-08-07 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2025-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 O'
_chemical_formula_sum            'C32 H30 O'
_chemical_formula_weight         430.56
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     C,H,O
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      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                   9.8909(4)
_cell_length_b                   10.4826(5)
_cell_length_c                   13.2687(3)
_cell_angle_alpha                108.996(3)
_cell_angle_beta                 97.316(3)
_cell_angle_gamma                109.909(4)
_cell_volume                     1178.35(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5654
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      74.4410
_cell_measurement_theta_min      4.7970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14522
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.496
_diffrn_reflns_theta_min         3.657
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00   0.00   0.50    4.00    --  -46.45 106.00 133.00   90
  2  ω      6.00  32.00   0.50    4.00    --   46.45-106.00  34.00   52
  3  ω     34.00  74.00   0.50    4.00    --   46.45-106.00  34.00   80
  4  ω   -148.00 -85.00   0.50    7.00    -- -104.50-106.00  34.00  126
  5  ω     90.00 149.00   0.50    7.00    --  108.85 106.00 133.00  118
  6  ω     68.00  94.00   0.50    7.00    --  108.85-106.00  34.00   52
  7  ω    -17.00  29.00   0.50    4.00    --  -46.45  19.00 120.00   92
  8  ω    -23.00  13.00   0.50    4.00    --  -46.45  19.00  30.00   72
  9  ω    -37.00   3.00   0.50    4.00    --  -46.45  38.00 -90.00   80
 10  ω     27.00  53.00   0.50    4.00    --   46.45-125.00 -30.00   52
 11  ω     64.00  90.00   0.50    4.00    --   46.45-125.00 -30.00   52
 12  ω     23.00 118.00   0.50    4.00    --   46.45  77.00 120.00  190
 13  ω    -21.00   4.00   0.50    4.00    --   46.45 -77.00 -30.00   50
 14  ω     12.00  69.00   0.50    4.00    --   46.45 -77.00 -30.00  114
 15  ω   -174.00 -88.00   0.50    7.00    -- -104.50 -51.00  73.67  172
 16  ω    -66.00 -31.00   0.50    7.00    -- -104.50  61.00-150.00   70
 17  ω    -68.00 -42.00   0.50    7.00    -- -104.50 125.00 150.00   52
 18  ω   -111.00 -86.00   0.50    7.00    -- -104.50 125.00 150.00   50
 19  ω    -95.00 -34.00   0.50    7.00    -- -104.50 125.00 -30.00  122
 20  ω   -152.00-126.00   0.50    7.00    -- -104.50 -61.00-120.00   52
 21  ω    -60.00 -31.00   0.50    7.00    -- -104.50  61.00  60.00   58
 22  ω   -111.00 -64.00   0.50    7.00    -- -104.50 125.00 120.00   94
 23  ω    -78.00 -52.00   0.50    7.00    -- -104.50 106.00 133.00   52
 24  ω   -128.00 -88.00   0.50    7.00    -- -104.50 150.00   1.96   80
 25  ω   -122.00 -90.00   0.50    7.00    -- -104.50 -61.00-120.00   64
 26  ω   -174.00 -80.00   0.50    7.00    -- -104.50 -79.00 128.47  188
 27  ω   -129.00 -64.00   0.50    7.00    -- -104.50 151.00 -89.28  130
 28  ω     80.00 114.00   0.50    7.00    --  108.85 125.00 -90.00   68
 29  ω     75.00 101.00   0.50    7.00    --  108.85 -94.00-120.00   52
 30  ω     87.00 127.00   0.50    7.00    --  108.85  77.00  90.00   80
 31  ω    136.00 168.00   0.50    7.00    --  108.85  61.00-150.00   64
 32  ω     95.00 130.00   0.50    7.00    --  108.85  61.00-150.00   70
 33  ω     42.00 103.00   0.50    7.00    --  108.85 -77.00-120.00  122
 34  ω     36.00 102.00   0.50    7.00    --  108.85 -77.00  30.00  132
 35  ω    137.00 177.00   0.50    7.00    --  108.85  15.00 -60.00   80
 36  ω    117.00 143.00   0.50    7.00    --  108.85 125.00 -90.00   52
 37  ω     36.00 105.00   0.50    7.00    --  108.85 -94.00-150.00  138
 38  ω     97.00 132.00   0.50    7.00    --  108.85  15.00 -60.00   70
 39  ω     36.00 104.00   0.50    7.00    --  108.85 -94.00 150.00  136
 40  ω     58.00  84.00   0.50    7.00    --  108.85 -94.00 -30.00   52
 41  ω     60.00 105.00   0.50    7.00    --  108.85 -94.00  60.00   90
 42  ω    133.00 165.00   0.50    7.00    --  108.85  77.00  90.00   64
 43  ω     36.00  75.00   0.50    7.00    --  108.85 -61.00 -90.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1323820000
_diffrn_orient_matrix_UB_12      -0.0436677000
_diffrn_orient_matrix_UB_13      -0.0140049000
_diffrn_orient_matrix_UB_21      -0.0358541000
_diffrn_orient_matrix_UB_22      -0.0222934000
_diffrn_orient_matrix_UB_23      -0.1225380000
_diffrn_orient_matrix_UB_31      0.1036993000
_diffrn_orient_matrix_UB_32      0.1629684000
_diffrn_orient_matrix_UB_33      0.0321276000
_diffrn_oxdiff_digest_hkl        
;
01ff818d80a9be9e96aa6b746432ae3221a328
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3583
_reflns_number_total             4796
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.052
_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)+(0.1438P)²+0.1620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C3(H3), C4(H4), C27(H27), C14(H14), C25(H25), C17(H17),
 C15(H15)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C20(H20A,H20B,H20C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O32 O 1.24660(15) 0.88622(17) 0.82576(12) 0.0480(4) Uani 1 1 d . . . . .
C11 C 0.9712(2) 0.4008(2) 0.39051(16) 0.0402(5) Uani 1 1 d . . . . .
C12 C 0.8550(2) 0.3823(2) 0.43571(16) 0.0404(5) Uani 1 1 d . . . . .
H12 H 0.759526 0.305766 0.394339 0.048 Uiso 1 1 calc R U . . .
C28 C 0.4682(2) 0.6358(2) 0.81231(16) 0.0439(5) Uani 1 1 d . . . . .
C23 C 0.5165(2) 0.5207(2) 0.79169(17) 0.0432(5) Uani 1 1 d . . . . .
C6 C 0.8735(2) 0.6117(2) 0.71794(16) 0.0427(5) Uani 1 1 d . . . . .
C13 C 0.4987(2) 0.3136(2) 0.54997(16) 0.0425(5) Uani 1 1 d . . . . .
C8 C 0.6340(2) 0.4376(2) 0.63146(16) 0.0412(5) Uani 1 1 d . . . . .
C9 C 0.7827(2) 0.4886(2) 0.61562(16) 0.0409(5) Uani 1 1 d . . . . .
C2 C 1.1018(2) 0.8052(2) 0.81908(16) 0.0417(5) Uani 1 1 d . . . . .
C5 C 0.7949(2) 0.6407(2) 0.79464(17) 0.0432(5) Uani 1 1 d . . . . .
C18 C 0.3600(2) 0.3218(3) 0.53510(18) 0.0454(5) Uani 1 1 d . . . . .
H18 H 0.352045 0.410926 0.575668 0.054 Uiso 1 1 calc R U . . .
C10 C 0.8777(2) 0.4800(2) 0.54737(16) 0.0398(5) Uani 1 1 d . . . . .
C30 C 0.5308(3) 0.7552(3) 0.77291(19) 0.0490(5) Uani 1 1 d . . . . .
H30A H 0.633592 0.819795 0.817610 0.073 Uiso 1 1 calc R U . . .
H30B H 0.470161 0.813027 0.779917 0.073 Uiso 1 1 calc R U . . .
H30C H 0.529861 0.711620 0.695191 0.073 Uiso 1 1 calc R U . . .
C3 C 1.0317(2) 0.8388(2) 0.90387(17) 0.0447(5) Uani 1 1 d . . . . .
H3 H 1.089648 0.919924 0.971844 0.054 Uiso 1 1 calc R U . . .
C1 C 1.0181(2) 0.6825(2) 0.72052(16) 0.0409(5) Uani 1 1 d . . . . .
C4 C 0.8810(2) 0.7590(2) 0.89360(17) 0.0446(5) Uani 1 1 d . . . . .
H4 H 0.838600 0.785513 0.953360 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6403(2) 0.5280(2) 0.73832(17) 0.0425(5) Uani 1 1 d . . . . .
C27 C 0.3559(2) 0.6324(3) 0.86654(18) 0.0498(5) Uani 1 1 d . . . . .
H27 H 0.321643 0.709193 0.879406 0.060 Uiso 1 1 calc R U . . .
C26 C 0.2928(2) 0.5218(3) 0.9021(2) 0.0539(6) Uani 1 1 d . . . . .
C14 C 0.5056(2) 0.1813(3) 0.48646(18) 0.0463(5) Uani 1 1 d . . . . .
H14 H 0.598989 0.173555 0.493220 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4521(2) 0.4052(3) 0.82472(19) 0.0494(5) Uani 1 1 d . . . . .
C25 C 0.3433(3) 0.4098(3) 0.8817(2) 0.0528(6) Uani 1 1 d . . . . .
H25 H 0.302625 0.333918 0.907310 0.063 Uiso 1 1 calc R U . . .
C17 C 0.2339(2) 0.2011(3) 0.46180(19) 0.0509(6) Uani 1 1 d . . . . .
H17 H 0.141034 0.209832 0.452927 0.061 Uiso 1 1 calc R U . . .
C15 C 0.3785(3) 0.0618(3) 0.41404(18) 0.0498(5) Uani 1 1 d . . . . .
H15 H 0.386231 -0.026840 0.372068 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2387(2) 0.0683(3) 0.40101(18) 0.0486(5) Uani 1 1 d . . . . .
C33 C 1.3303(3) 1.0082(3) 0.9263(2) 0.0586(7) Uani 1 1 d . . . . .
H33A H 1.433367 1.053588 0.923116 0.088 Uiso 1 1 calc R U . . .
H33B H 1.329693 0.974943 0.987327 0.088 Uiso 1 1 calc R U . . .
H33C H 1.286205 1.080788 0.938373 0.088 Uiso 1 1 calc R U . . .
C19 C 0.0997(3) -0.0671(3) 0.3212(2) 0.0584(6) Uani 1 1 d . . . . .
C20 C 0.0870(3) -0.2028(3) 0.3472(3) 0.0708(8) Uani 1 1 d . . . . .
H20A H 0.172607 -0.226658 0.334613 0.106 Uiso 1 1 calc R U . . .
H20B H -0.005497 -0.287114 0.298857 0.106 Uiso 1 1 calc R U . . .
H20C H 0.085811 -0.181024 0.424621 0.106 Uiso 1 1 calc R U . . .
C29 C 0.4977(3) 0.2776(3) 0.8013(3) 0.0644(7) Uani 1 1 d . . . . .
H29A H 0.435149 0.199240 0.729461 0.097 Uiso 1 1 calc R U . . .
H29B H 0.485146 0.239328 0.859343 0.097 Uiso 1 1 calc R U . . .
H29C H 0.602573 0.311125 0.799928 0.097 Uiso 1 1 calc R U . . .
C31 C 0.1701(3) 0.5243(3) 0.9596(3) 0.0693(8) Uani 1 1 d . . . . .
H31A H 0.186961 0.626953 1.001799 0.104 Uiso 1 1 calc R U . . .
H31B H 0.170865 0.473683 1.009912 0.104 Uiso 1 1 calc R U . . .
H31C H 0.073248 0.474057 0.904196 0.104 Uiso 1 1 calc R U . . .
C21 C -0.0442(3) -0.0421(3) 0.3298(3) 0.0714(8) Uani 1 1 d . . . . .
H21A H -0.052224 -0.019133 0.405925 0.107 Uiso 1 1 calc R U . . .
H21B H -0.130969 -0.131774 0.279665 0.107 Uiso 1 1 calc R U . . .
H21C H -0.040761 0.040399 0.309166 0.107 Uiso 1 1 calc R U . . .
C22 C 0.1137(4) -0.0950(3) 0.2025(2) 0.0736(9) Uani 1 1 d . . . . .
H22A H 0.117553 -0.009576 0.185804 0.110 Uiso 1 1 calc R U . . .
H22B H 0.027288 -0.183265 0.150243 0.110 Uiso 1 1 calc R U . . .
H22C H 0.205299 -0.109931 0.195827 0.110 Uiso 1 1 calc R U . . .


_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
O32 C2 1.368(2) . ?
O32 C33 1.410(3) . ?
C11 C12 1.347(3) . ?
C11 C10 1.490(3) 2_766 ?
C11 C1 1.487(3) 2_766 ?
C12 H12 0.9500 . ?
C12 C10 1.437(3) . ?
C28 C23 1.404(3) . ?
C28 C30 1.484(3) . ?
C28 C27 1.396(3) . ?
C23 C7 1.483(3) . ?
C23 C24 1.398(3) . ?
C6 C9 1.440(3) . ?
C6 C5 1.376(3) . ?
C6 C1 1.358(3) . ?
C13 C8 1.477(3) . ?
C13 C18 1.396(3) . ?
C13 C14 1.399(3) . ?
C8 C9 1.453(3) . ?
C8 C7 1.405(3) . ?
C9 C10 1.390(3) . ?
C2 C3 1.406(3) . ?
C2 C1 1.398(3) . ?
C5 C4 1.387(3) . ?
C5 C7 1.482(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.402(3) . ?
C4 H4 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.376(4) . ?
C26 C25 1.389(4) . ?
C26 C31 1.517(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C24 C25 1.396(3) . ?
C24 C29 1.505(4) . ?
C25 H25 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(3) . ?
C16 C19 1.532(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C19 C20 1.538(4) . ?
C19 C21 1.544(4) . ?
C19 C22 1.539(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
C2 O32 C33 116.79(17) . . ?
C12 C11 C10 121.98(18) . 2_766 ?
C12 C11 C1 131.11(18) . 2_766 ?
C1 C11 C10 106.91(16) 2_766 2_766 ?
C11 C12 H12 120.5 . . ?
C11 C12 C10 119.06(18) . . ?
C10 C12 H12 120.5 . . ?
C23 C28 C30 120.66(18) . . ?
C27 C28 C23 118.6(2) . . ?
C27 C28 C30 120.7(2) . . ?
C28 C23 C7 118.4(2) . . ?
C24 C23 C28 120.25(19) . . ?
C24 C23 C7 121.3(2) . . ?
C5 C6 C9 113.20(18) . . ?
C1 C6 C9 115.42(18) . . ?
C1 C6 C5 131.3(2) . . ?
C18 C13 C8 122.1(2) . . ?
C18 C13 C14 117.68(19) . . ?
C14 C13 C8 120.23(19) . . ?
C9 C8 C13 126.49(17) . . ?
C7 C8 C13 125.48(18) . . ?
C7 C8 C9 108.02(17) . . ?
C6 C9 C8 104.89(16) . . ?
C10 C9 C6 105.22(17) . . ?
C10 C9 C8 149.77(19) . . ?
O32 C2 C3 124.31(18) . . ?
O32 C2 C1 117.44(17) . . ?
C1 C2 C3 118.25(19) . . ?
C6 C5 C4 113.81(19) . . ?
C6 C5 C7 104.31(17) . . ?
C4 C5 C7 141.88(18) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C12 C10 C11 118.96(17) . 2_766 ?
C9 C10 C11 108.53(17) . 2_766 ?
C9 C10 C12 132.51(18) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C3 H3 118.2 . . ?
C4 C3 C2 123.59(19) . . ?
C4 C3 H3 118.2 . . ?
C6 C1 C11 103.91(17) . 2_766 ?
C6 C1 C2 114.12(18) . . ?
C2 C1 C11 141.92(19) . 2_766 ?
C5 C4 C3 118.82(18) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C8 C7 C23 128.05(18) . . ?
C8 C7 C5 109.58(17) . . ?
C5 C7 C23 122.36(17) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 C28 122.4(2) . . ?
C26 C27 H27 118.8 . . ?
C27 C26 C25 118.0(2) . . ?
C27 C26 C31 119.5(2) . . ?
C25 C26 C31 122.4(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
C23 C24 C29 121.8(2) . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 C29 119.5(2) . . ?
C26 C25 C24 122.0(2) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C18 C17 H17 118.9 . . ?
C16 C17 C18 122.2(2) . . ?
C16 C17 H17 118.9 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 117.0(2) . . ?
C17 C16 C19 122.8(2) . . ?
C15 C16 C19 120.2(2) . . ?
O32 C33 H33A 109.5 . . ?
O32 C33 H33B 109.5 . . ?
O32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C19 C20 110.1(2) . . ?
C16 C19 C21 111.6(2) . . ?
C16 C19 C22 108.2(2) . . ?
C20 C19 C21 108.3(2) . . ?
C20 C19 C22 110.2(3) . . ?
C22 C19 C21 108.4(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O32 C2 C3 C4 176.6(2) . . . . ?
O32 C2 C1 C11 0.0(4) . . . 2_766 ?
O32 C2 C1 C6 -177.0(2) . . . . ?
C11 C12 C10 C11 0.3(4) . . . 2_766 ?
C11 C12 C10 C9 -179.6(2) . . . . ?
C28 C23 C7 C8 -111.2(3) . . . . ?
C28 C23 C7 C5 67.6(3) . . . . ?
C28 C23 C24 C25 -2.2(3) . . . . ?
C28 C23 C24 C29 178.3(2) . . . . ?
C28 C27 C26 C25 -0.5(4) . . . . ?
C28 C27 C26 C31 -179.5(2) . . . . ?
C23 C28 C27 C26 1.2(3) . . . . ?
C23 C24 C25 C26 2.9(4) . . . . ?
C6 C9 C10 C11 0.4(2) . . . 2_766 ?
C6 C9 C10 C12 -179.7(2) . . . . ?
C6 C5 C4 C3 2.9(3) . . . . ?
C6 C5 C7 C23 -179.0(2) . . . . ?
C6 C5 C7 C8 0.0(3) . . . . ?
C13 C8 C9 C6 179.4(2) . . . . ?
C13 C8 C9 C10 4.7(6) . . . . ?
C13 C8 C7 C23 -0.5(4) . . . . ?
C13 C8 C7 C5 -179.5(2) . . . . ?
C13 C18 C17 C16 0.4(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C8 C13 C18 C17 -176.9(2) . . . . ?
C8 C13 C14 C15 176.6(2) . . . . ?
C8 C9 C10 C11 175.1(4) . . . 2_766 ?
C8 C9 C10 C12 -5.0(6) . . . . ?
C9 C6 C5 C4 180.0(2) . . . . ?
C9 C6 C5 C7 -0.1(3) . . . . ?
C9 C6 C1 C11 -0.7(3) . . . 2_766 ?
C9 C6 C1 C2 177.4(2) . . . . ?
C9 C8 C7 C23 179.0(2) . . . . ?
C9 C8 C7 C5 0.0(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C5 C6 C9 C8 0.1(3) . . . . ?
C5 C6 C9 C10 177.3(2) . . . . ?
C5 C6 C1 C11 -177.1(3) . . . 2_766 ?
C5 C6 C1 C2 1.0(4) . . . . ?
C18 C13 C8 C9 -139.0(2) . . . . ?
C18 C13 C8 C7 40.3(3) . . . . ?
C18 C13 C14 C15 -1.8(3) . . . . ?
C18 C17 C16 C15 -2.0(3) . . . . ?
C18 C17 C16 C19 178.8(2) . . . . ?
C10 C11 C12 C10 -0.3(4) 2_766 . . . ?
C30 C28 C23 C7 5.2(3) . . . . ?
C30 C28 C23 C24 -177.09(19) . . . . ?
C30 C28 C27 C26 178.5(2) . . . . ?
C3 C2 C1 C11 179.0(3) . . . 2_766 ?
C3 C2 C1 C6 2.0(3) . . . . ?
C1 C11 C12 C10 179.2(2) 2_766 . . . ?
C1 C6 C9 C8 -177.0(2) . . . . ?
C1 C6 C9 C10 0.2(3) . . . . ?
C1 C6 C5 C4 -3.5(4) . . . . ?
C1 C6 C5 C7 176.5(3) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C4 C5 C7 C23 0.9(5) . . . . ?
C4 C5 C7 C8 180.0(3) . . . . ?
C7 C23 C24 C25 175.4(2) . . . . ?
C7 C23 C24 C29 -4.1(3) . . . . ?
C7 C8 C9 C6 0.0(3) . . . . ?
C7 C8 C9 C10 -174.8(4) . . . . ?
C7 C5 C4 C3 -177.0(3) . . . . ?
C27 C28 C23 C7 -177.46(18) . . . . ?
C27 C28 C23 C24 0.3(3) . . . . ?
C27 C26 C25 C24 -1.5(4) . . . . ?
C14 C13 C8 C9 42.6(3) . . . . ?
C14 C13 C8 C7 -138.0(2) . . . . ?
C14 C13 C18 C17 1.5(3) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
C14 C15 C16 C19 -179.1(2) . . . . ?
C24 C23 C7 C8 71.1(3) . . . . ?
C24 C23 C7 C5 -110.1(2) . . . . ?
C17 C16 C19 C20 -127.8(3) . . . . ?
C17 C16 C19 C21 -7.6(3) . . . . ?
C17 C16 C19 C22 111.6(3) . . . . ?
C15 C16 C19 C20 53.0(3) . . . . ?
C15 C16 C19 C21 173.3(2) . . . . ?
C15 C16 C19 C22 -67.5(3) . . . . ?
C33 O32 C2 C3 2.1(3) . . . . ?
C33 O32 C2 C1 -179.0(2) . . . . ?
C29 C24 C25 C26 -177.6(2) . . . . ?
C31 C26 C25 C24 177.4(2) . . . . ?

_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 2.098
_oxdiff_exptl_absorpt_empirical_full_min 0.561
####################################################################### 
# 
# 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_tx15905_auto
_database_code_depnum_ccdc_archive 'CCDC 2478869'
loop_
_audit_author_name
_audit_author_address
'Liangliang Chen'
;Jianghan university
China
;
_audit_update_record             
;
2025-08-07 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2025-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C H Cl3), C68 H62 O2'
_chemical_formula_sum            'C72 H66 Cl12 O2'
_chemical_formula_weight         1388.64
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H O Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5670(4)
_cell_length_b                   13.0056(2)
_cell_length_c                   18.0182(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.360(3)
_cell_angle_gamma                90
_cell_volume                     3348.92(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10169
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7640
_cell_measurement_theta_min      4.3050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23526
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.987
_diffrn_reflns_theta_min         3.186
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  10.00   0.50    1.00    --  -46.45  24.00 141.00   66
  2  ω   -118.00 -48.00   0.50    1.00    --  -46.45 -24.00 -22.00  140
  3  ω    -22.00   3.00   0.50    1.00    --   46.45 -24.00 -22.00   50
  4  ω     32.00 122.00   0.50    1.00    --   46.45  24.00 141.00  180
  5  ω   -137.00 -90.00   0.50    4.00    -- -104.50 -24.00 -22.00   94
  6  ω     95.00 163.00   0.50    4.00    --  108.85  24.00 141.00  136
  7  ω    -39.00  27.00   0.50    1.00    --  -46.45  38.00 -90.00  132
  8  ω     49.00  83.00   0.50    1.00    --   46.45-125.00-180.00   68
  9  ω    -60.00 -34.00   0.50    4.00    -- -104.50  61.00  60.00   52
 10  ω    -67.00 -34.00   0.50    4.00    -- -104.50 125.00-120.00   66
 11  ω    -93.00 -46.00   0.50    4.00    -- -104.50 125.00  60.00   94
 12  ω   -103.00 -70.00   0.50    4.00    -- -104.50 125.00-120.00   66
 13  ω   -101.00 -56.00   0.50    4.00    -- -104.50  77.00 -90.00   90
 14  ω     94.00 170.00   0.50    4.00    --  108.85  15.00-150.00  152
 15  ω     39.00  75.00   0.50    4.00    --  108.85 -61.00-150.00   72
 16  ω     37.00  75.00   0.50    4.00    --  108.85 -61.00 150.00   76
 17  ω    136.00 178.00   0.50    4.00    --  108.85  30.00  60.00   84
 18  ω     96.00 127.00   0.50    4.00    --  108.85  30.00  60.00   62
 19  ω     39.00  70.00   0.50    4.00    --  108.85 -61.00 120.00   62
 20  ω     52.00 106.00   0.50    4.00    --  108.85 -94.00-180.00  108
 21  ω     73.00  99.00   0.50    4.00    --  108.85 -94.00-120.00   52
 22  ω     36.00  61.00   0.50    4.00    --  108.85 -61.00  60.00   50
 23  ω     45.00  75.00   0.50    4.00    --  108.85 -61.00  30.00   60
 24  ω     37.00 109.00   0.50    4.00    --  108.85 -77.00  90.00  144
 25  ω     44.00  75.00   0.50    4.00    --  108.85 -61.00-180.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0274119000
_diffrn_orient_matrix_UB_12      -0.0192605000
_diffrn_orient_matrix_UB_13      0.0908431000
_diffrn_orient_matrix_UB_21      0.0987461000
_diffrn_orient_matrix_UB_22      -0.0327340000
_diffrn_orient_matrix_UB_23      0.0089069000
_diffrn_orient_matrix_UB_31      0.0335175000
_diffrn_orient_matrix_UB_32      0.1122372000
_diffrn_orient_matrix_UB_33      0.0183593000
_diffrn_oxdiff_digest_hkl        
;
01a58a89b477fb0a37734f0cfe9cd7ce7067c5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5696
_reflns_number_total             6916
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.063
_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)+(0.0844P)²+4.0357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1652
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C016(H016), C017(H017)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00I(H00I), C00L(H00L), C00M(H00M), C00Q(H00Q), C00T(H00T),
 C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y)
2.c Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,
 H01H,H01I), C013(H01J,H01K,H01L), C014(H01M,H01N,H01O), C015(H01P,H01Q,H01R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cl01 Cl 0.08254(6) 0.16625(6) 0.76251(6) 0.0439(2) Uani 1 1 d . . . . .
Cl02 Cl 0.06768(7) 0.21778(7) 0.91286(5) 0.0467(2) Uani 1 1 d . . . . .
Cl03 Cl 0.02037(7) 0.36820(7) 0.78518(5) 0.0516(2) Uani 1 1 d . . . . .
Cl04 Cl -0.30040(7) 0.68918(8) 0.71995(6) 0.0541(3) Uani 1 1 d . . . . .
Cl05 Cl -0.17070(7) 0.52166(9) 0.74289(5) 0.0541(3) Uani 1 1 d . . . . .
Cl06 Cl -0.10046(10) 0.72034(11) 0.80584(9) 0.0955(6) Uani 1 1 d . . . . .
O007 O 0.14394(12) 0.43553(15) 0.44155(11) 0.0247(4) Uani 1 1 d . . . . .
C008 C 0.63130(17) 0.5158(2) 0.53279(15) 0.0203(5) Uani 1 1 d . . . . .
H008 H 0.687192 0.508807 0.580027 0.024 Uiso 1 1 calc R U . . .
C009 C 0.18741(17) 0.4144(2) 0.52250(15) 0.0210(5) Uani 1 1 d . . . . .
C00A C 0.36685(18) 0.3593(2) 0.76900(16) 0.0226(5) Uani 1 1 d . . . . .
C00B C 0.63565(17) 0.5459(2) 0.46273(15) 0.0210(5) Uani 1 1 d . . . . .
C00C C 0.54227(17) 0.4943(2) 0.53619(15) 0.0200(5) Uani 1 1 d . . . . .
C00D C 0.42371(18) 0.4137(2) 0.67501(16) 0.0223(5) Uani 1 1 d . . . . .
C00E C 0.44935(18) 0.3875(2) 0.75961(15) 0.0221(5) Uani 1 1 d . . . . .
C00F C 0.35886(17) 0.3258(2) 0.84473(15) 0.0215(5) Uani 1 1 d . . . . .
C00G C 0.28442(18) 0.4255(2) 0.55747(16) 0.0218(5) Uani 1 1 d . . . . .
C00H C 0.37162(18) 0.3956(2) 0.90788(16) 0.0237(5) Uani 1 1 d . . . . .
C00I C 0.18887(18) 0.3564(2) 0.65453(16) 0.0229(5) Uani 1 1 d . . . . .
H00I H 0.155184 0.332966 0.685184 0.028 Uiso 1 1 calc R U . . .
C00J C 0.32501(18) 0.4023(2) 0.63812(16) 0.0234(5) Uani 1 1 d . . . . .
C00K C 0.45039(18) 0.4445(2) 0.61197(16) 0.0220(5) Uani 1 1 d . . . . .
C00L C 0.53763(18) 0.4646(2) 0.60833(15) 0.0217(5) Uani 1 1 d . . . . .
H00L H 0.593516 0.457703 0.655593 0.026 Uiso 1 1 calc R U . . .
C00M C 0.69669(19) 0.4780(2) 0.87523(15) 0.0230(5) Uani 1 1 d . . . . .
H00M H 0.736005 0.531180 0.870468 0.028 Uiso 1 1 calc R U . . .
C00N C 0.33615(17) 0.2225(2) 0.85219(16) 0.0225(5) Uani 1 1 d . . . . .
C00O C 0.73201(18) 0.4093(2) 0.93987(16) 0.0225(5) Uani 1 1 d . . . . .
C00P C 0.54471(18) 0.3939(2) 0.82227(15) 0.0218(5) Uani 1 1 d . . . . .
C00Q C 0.14193(18) 0.3793(2) 0.57140(16) 0.0226(5) Uani 1 1 d . . . . .
H00Q H 0.075957 0.370613 0.547186 0.027 Uiso 1 1 calc R U . . .
C00R C 0.83295(19) 0.4141(2) 1.00222(16) 0.0263(6) Uani 1 1 d . . . . .
C00S C 0.28560(18) 0.3688(2) 0.69047(16) 0.0221(5) Uani 1 1 d . . . . .
C00T C 0.60591(19) 0.4706(2) 0.81789(16) 0.0231(5) Uani 1 1 d . . . . .
H00T H 0.584558 0.518560 0.774593 0.028 Uiso 1 1 calc R U . . .
C00U C 0.67106(19) 0.3332(2) 0.94401(17) 0.0264(6) Uani 1 1 d . . . . .
H00U H 0.692731 0.285114 0.987219 0.032 Uiso 1 1 calc R U . . .
C00V C 0.32766(19) 0.1905(2) 0.92310(17) 0.0254(6) Uani 1 1 d . . . . .
H00V H 0.313059 0.120673 0.928327 0.030 Uiso 1 1 calc R U . . .
C00W C 0.34009(19) 0.2585(2) 0.98610(16) 0.0271(6) Uani 1 1 d . . . . .
C00X C 0.57991(19) 0.3253(2) 0.88723(17) 0.0266(6) Uani 1 1 d . . . . .
H00X H 0.540644 0.272314 0.892475 0.032 Uiso 1 1 calc R U . . .
C00Y C 0.3618(2) 0.3608(2) 0.97709(17) 0.0263(6) Uani 1 1 d . . . . .
H00Y H 0.370045 0.408110 1.019579 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.3954(2) 0.5068(2) 0.90108(18) 0.0297(6) Uani 1 1 d . . . . .
H00A H 0.459320 0.511507 0.903556 0.045 Uiso 1 1 calc R U . . .
H00B H 0.390826 0.546138 0.945762 0.045 Uiso 1 1 calc R U . . .
H00C H 0.351522 0.534934 0.849524 0.045 Uiso 1 1 calc R U . . .
C010 C 0.3235(2) 0.1460(2) 0.78572(17) 0.0279(6) Uani 1 1 d . . . . .
H01A H 0.268730 0.165170 0.737270 0.042 Uiso 1 1 calc R U . . .
H01B H 0.314152 0.077220 0.803432 0.042 Uiso 1 1 calc R U . . .
H01C H 0.379316 0.145981 0.773277 0.042 Uiso 1 1 calc R U . . .
C011 C 0.04627(19) 0.4582(3) 0.41116(18) 0.0317(6) Uani 1 1 d . . . . .
H01D H 0.024430 0.479029 0.354363 0.048 Uiso 1 1 calc R U . . .
H01E H 0.035427 0.514228 0.442789 0.048 Uiso 1 1 calc R U . . .
H01F H 0.011910 0.396918 0.415475 0.048 Uiso 1 1 calc R U . . .
C012 C 0.8774(2) 0.5187(3) 1.00096(19) 0.0351(7) Uani 1 1 d . . . . .
H01G H 0.881769 0.528448 0.948620 0.053 Uiso 1 1 calc R U . . .
H01H H 0.940242 0.521305 1.044223 0.053 Uiso 1 1 calc R U . . .
H01I H 0.838770 0.573350 1.009224 0.053 Uiso 1 1 calc R U . . .
C013 C 0.3299(3) 0.2231(3) 1.06223(19) 0.0386(7) Uani 1 1 d . . . . .
H01J H 0.278943 0.261079 1.068605 0.058 Uiso 1 1 calc R U . . .
H01K H 0.388486 0.235862 1.109066 0.058 Uiso 1 1 calc R U . . .
H01L H 0.315852 0.149332 1.058322 0.058 Uiso 1 1 calc R U . . .
C014 C 0.8367(2) 0.3976(3) 1.08806(18) 0.0396(8) Uani 1 1 d . . . . .
H01M H 0.797738 0.449253 1.099398 0.059 Uiso 1 1 calc R U . . .
H01N H 0.901514 0.404207 1.127429 0.059 Uiso 1 1 calc R U . . .
H01O H 0.813346 0.328693 1.091990 0.059 Uiso 1 1 calc R U . . .
C015 C 0.8901(2) 0.3307(3) 0.9833(2) 0.0387(7) Uani 1 1 d . . . . .
H01P H 0.863397 0.263152 0.985511 0.058 Uiso 1 1 calc R U . . .
H01Q H 0.954974 0.333447 1.023082 0.058 Uiso 1 1 calc R U . . .
H01R H 0.888779 0.341956 0.929031 0.058 Uiso 1 1 calc R U . . .
C016 C 0.0943(2) 0.2647(3) 0.8330(2) 0.0355(7) Uani 1 1 d . . . . .
H016 H 0.160598 0.289410 0.855444 0.043 Uiso 1 1 calc R U . . .
C017 C -0.1878(3) 0.6559(3) 0.7277(2) 0.0518(10) Uani 1 1 d . . . . .
H017 H -0.182567 0.674199 0.675707 0.062 Uiso 1 1 calc R U . . .


_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
Cl01 C016 1.761(3) . ?
Cl02 C016 1.757(3) . ?
Cl03 C016 1.759(3) . ?
Cl04 C017 1.757(4) . ?
Cl05 C017 1.771(5) . ?
Cl06 C017 1.737(4) . ?
O007 C009 1.370(3) . ?
O007 C011 1.428(3) . ?
C008 H008 0.9500 . ?
C008 C00B 1.349(4) . ?
C008 C00C 1.439(3) . ?
C009 C00G 1.394(3) . ?
C009 C00Q 1.407(4) . ?
C00A C00E 1.409(4) . ?
C00A C00F 1.484(4) . ?
C00A C00S 1.483(4) . ?
C00B C00G 1.476(3) 3_666 ?
C00B C00K 1.480(3) 3_666 ?
C00C C00C 1.447(5) 3_666 ?
C00C C00L 1.385(4) . ?
C00D C00E 1.455(3) . ?
C00D C00J 1.419(3) . ?
C00D C00K 1.413(4) . ?
C00E C00P 1.468(4) . ?
C00F C00H 1.407(4) . ?
C00F C00N 1.409(4) . ?
C00G C00J 1.369(4) . ?
C00H C00Y 1.391(4) . ?
C00H C00Z 1.510(4) . ?
C00I H00I 0.9500 . ?
C00I C00Q 1.414(4) . ?
C00I C00S 1.393(4) . ?
C00J C00S 1.384(4) . ?
C00K C00L 1.410(3) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00O 1.396(4) . ?
C00M C00T 1.384(4) . ?
C00N C00V 1.399(4) . ?
C00N C010 1.509(4) . ?
C00O C00R 1.528(4) . ?
C00O C00U 1.393(4) . ?
C00P C00T 1.403(4) . ?
C00P C00X 1.399(4) . ?
C00Q H00Q 0.9500 . ?
C00R C012 1.530(4) . ?
C00R C014 1.539(4) . ?
C00R C015 1.526(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00X 1.385(4) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.390(4) . ?
C00W C00Y 1.399(4) . ?
C00W C013 1.513(4) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00A 0.9800 . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
C013 H01J 0.9800 . ?
C013 H01K 0.9800 . ?
C013 H01L 0.9800 . ?
C014 H01M 0.9800 . ?
C014 H01N 0.9800 . ?
C014 H01O 0.9800 . ?
C015 H01P 0.9800 . ?
C015 H01Q 0.9800 . ?
C015 H01R 0.9800 . ?
C016 H016 1.0000 . ?
C017 H017 1.0000 . ?

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
C009 O007 C011 116.8(2) . . ?
C00B C008 H008 119.9 . . ?
C00B C008 C00C 120.2(2) . . ?
C00C C008 H008 119.9 . . ?
O007 C009 C00G 116.7(2) . . ?
O007 C009 C00Q 124.9(2) . . ?
C00G C009 C00Q 118.3(2) . . ?
C00E C00A C00F 126.8(2) . . ?
C00E C00A C00S 109.7(2) . . ?
C00S C00A C00F 123.4(2) . . ?
C008 C00B C00G 131.6(2) . 3_666 ?
C008 C00B C00K 120.8(2) . 3_666 ?
C00G C00B C00K 107.6(2) 3_666 3_666 ?
C008 C00C C00C 119.3(3) . 3_666 ?
C00L C00C C008 120.3(2) . . ?
C00L C00C C00C 120.5(3) . 3_666 ?
C00J C00D C00E 105.2(2) . . ?
C00K C00D C00E 149.6(2) . . ?
C00K C00D C00J 105.2(2) . . ?
C00A C00E C00D 107.6(2) . . ?
C00A C00E C00P 127.9(2) . . ?
C00D C00E C00P 124.5(2) . . ?
C00H C00F C00A 121.2(2) . . ?
C00H C00F C00N 119.9(2) . . ?
C00N C00F C00A 118.9(2) . . ?
C009 C00G C00B 141.5(2) . 3_666 ?
C00J C00G C009 114.7(2) . . ?
C00J C00G C00B 103.8(2) . 3_666 ?
C00F C00H C00Z 120.9(2) . . ?
C00Y C00H C00F 119.0(3) . . ?
C00Y C00H C00Z 120.1(3) . . ?
C00Q C00I H00I 120.7 . . ?
C00S C00I H00I 120.7 . . ?
C00S C00I C00Q 118.5(2) . . ?
C00G C00J C00D 115.6(2) . . ?
C00G C00J C00S 130.6(2) . . ?
C00S C00J C00D 113.8(2) . . ?
C00D C00K C00B 107.8(2) . 3_666 ?
C00L C00K C00B 118.9(2) . 3_666 ?
C00L C00K C00D 133.3(2) . . ?
C00C C00L C00K 120.3(2) . . ?
C00C C00L H00L 119.8 . . ?
C00K C00L H00L 119.8 . . ?
C00O C00M H00M 119.1 . . ?
C00T C00M H00M 119.1 . . ?
C00T C00M C00O 121.7(2) . . ?
C00F C00N C010 120.8(2) . . ?
C00V C00N C00F 119.3(2) . . ?
C00V C00N C010 119.9(2) . . ?
C00M C00O C00R 122.5(2) . . ?
C00U C00O C00M 116.6(2) . . ?
C00U C00O C00R 120.9(2) . . ?
C00T C00P C00E 119.9(2) . . ?
C00X C00P C00E 123.3(2) . . ?
C00X C00P C00T 116.8(2) . . ?
C009 C00Q C00I 123.7(2) . . ?
C009 C00Q H00Q 118.2 . . ?
C00I C00Q H00Q 118.2 . . ?
C00O C00R C012 111.4(2) . . ?
C00O C00R C014 110.6(2) . . ?
C012 C00R C014 107.6(2) . . ?
C015 C00R C00O 109.1(2) . . ?
C015 C00R C012 108.7(3) . . ?
C015 C00R C014 109.4(3) . . ?
C00I C00S C00A 142.2(2) . . ?
C00J C00S C00A 103.6(2) . . ?
C00J C00S C00I 114.2(2) . . ?
C00M C00T C00P 121.5(2) . . ?
C00M C00T H00T 119.3 . . ?
C00P C00T H00T 119.3 . . ?
C00O C00U H00U 118.9 . . ?
C00X C00U C00O 122.2(3) . . ?
C00X C00U H00U 118.9 . . ?
C00N C00V H00V 119.2 . . ?
C00W C00V C00N 121.6(3) . . ?
C00W C00V H00V 119.2 . . ?
C00V C00W C00Y 118.2(2) . . ?
C00V C00W C013 121.1(3) . . ?
C00Y C00W C013 120.8(3) . . ?
C00P C00X H00X 119.4 . . ?
C00U C00X C00P 121.1(3) . . ?
C00U C00X H00X 119.4 . . ?
C00H C00Y C00W 122.1(3) . . ?
C00H C00Y H00Y 119.0 . . ?
C00W C00Y H00Y 119.0 . . ?
C00H C00Z H00A 109.5 . . ?
C00H C00Z H00B 109.5 . . ?
C00H C00Z H00C 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C00N C010 H01A 109.5 . . ?
C00N C010 H01B 109.5 . . ?
C00N C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
O007 C011 H01D 109.5 . . ?
O007 C011 H01E 109.5 . . ?
O007 C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00R C012 H01G 109.5 . . ?
C00R C012 H01H 109.5 . . ?
C00R C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C00W C013 H01J 109.5 . . ?
C00W C013 H01K 109.5 . . ?
C00W C013 H01L 109.5 . . ?
H01J C013 H01K 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
C00R C014 H01M 109.5 . . ?
C00R C014 H01N 109.5 . . ?
C00R C014 H01O 109.5 . . ?
H01M C014 H01N 109.5 . . ?
H01M C014 H01O 109.5 . . ?
H01N C014 H01O 109.5 . . ?
C00R C015 H01P 109.5 . . ?
C00R C015 H01Q 109.5 . . ?
C00R C015 H01R 109.5 . . ?
H01P C015 H01Q 109.5 . . ?
H01P C015 H01R 109.5 . . ?
H01Q C015 H01R 109.5 . . ?
Cl01 C016 H016 108.8 . . ?
Cl02 C016 Cl01 110.34(18) . . ?
Cl02 C016 Cl03 110.21(18) . . ?
Cl02 C016 H016 108.8 . . ?
Cl03 C016 Cl01 110.00(18) . . ?
Cl03 C016 H016 108.8 . . ?
Cl04 C017 Cl05 109.8(2) . . ?
Cl04 C017 H017 108.4 . . ?
Cl05 C017 H017 108.4 . . ?
Cl06 C017 Cl04 112.4(3) . . ?
Cl06 C017 Cl05 109.2(2) . . ?
Cl06 C017 H017 108.4 . . ?

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
O007 C009 C00G C00B -0.2(5) . . . 3_666 ?
O007 C009 C00G C00J -179.1(2) . . . . ?
O007 C009 C00Q C00I 178.8(2) . . . . ?
C008 C00C C00L C00K 179.4(2) . . . . ?
C009 C00G C00J C00D -179.6(2) . . . . ?
C009 C00G C00J C00S 0.6(5) . . . . ?
C00A C00E C00P C00T -144.6(3) . . . . ?
C00A C00E C00P C00X 36.6(4) . . . . ?
C00A C00F C00H C00Y 178.9(2) . . . . ?
C00A C00F C00H C00Z -0.9(4) . . . . ?
C00A C00F C00N C00V -179.4(2) . . . . ?
C00A C00F C00N C010 2.2(4) . . . . ?
C00B C008 C00C C00C -0.2(5) . . . 3_666 ?
C00B C008 C00C C00L -179.2(3) . . . . ?
C00B C00G C00J C00D 1.1(3) 3_666 . . . ?
C00B C00G C00J C00S -178.8(3) 3_666 . . . ?
C00B C00K C00L C00C 1.0(4) 3_666 . . . ?
C00C C008 C00B C00G 178.6(3) . . . 3_666 ?
C00C C008 C00B C00K -1.2(4) . . . 3_666 ?
C00C C00C C00L C00K 0.3(5) 3_666 . . . ?
C00D C00E C00P C00T 33.2(4) . . . . ?
C00D C00E C00P C00X -145.7(3) . . . . ?
C00D C00J C00S C00A 0.9(3) . . . . ?
C00D C00J C00S C00I -179.4(2) . . . . ?
C00D C00K C00L C00C -180.0(3) . . . . ?
C00E C00A C00F C00H 70.8(4) . . . . ?
C00E C00A C00F C00N -110.5(3) . . . . ?
C00E C00A C00S C00I -179.4(4) . . . . ?
C00E C00A C00S C00J 0.2(3) . . . . ?
C00E C00D C00J C00G 178.6(2) . . . . ?
C00E C00D C00J C00S -1.6(3) . . . . ?
C00E C00D C00K C00B -179.0(4) . . . 3_666 ?
C00E C00D C00K C00L 1.9(7) . . . . ?
C00E C00P C00T C00M -179.0(2) . . . . ?
C00E C00P C00X C00U 178.7(3) . . . . ?
C00F C00A C00E C00D 179.5(3) . . . . ?
C00F C00A C00E C00P -2.4(5) . . . . ?
C00F C00A C00S C00I 0.0(6) . . . . ?
C00F C00A C00S C00J 179.6(3) . . . . ?
C00F C00H C00Y C00W 0.4(4) . . . . ?
C00F C00N C00V C00W 0.7(4) . . . . ?
C00G C009 C00Q C00I 1.1(4) . . . . ?
C00G C00J C00S C00A -179.3(3) . . . . ?
C00G C00J C00S C00I 0.4(5) . . . . ?
C00H C00F C00N C00V -0.7(4) . . . . ?
C00H C00F C00N C010 -179.1(2) . . . . ?
C00J C00D C00E C00A 1.6(3) . . . . ?
C00J C00D C00E C00P -176.6(3) . . . . ?
C00J C00D C00K C00B 1.8(3) . . . 3_666 ?
C00J C00D C00K C00L -177.4(3) . . . . ?
C00K C00D C00E C00A -177.6(4) . . . . ?
C00K C00D C00E C00P 4.2(7) . . . . ?
C00K C00D C00J C00G -1.8(3) . . . . ?
C00K C00D C00J C00S 178.0(2) . . . . ?
C00M C00O C00R C012 18.2(4) . . . . ?
C00M C00O C00R C014 137.8(3) . . . . ?
C00M C00O C00R C015 -101.9(3) . . . . ?
C00M C00O C00U C00X 0.0(4) . . . . ?
C00N C00F C00H C00Y 0.2(4) . . . . ?
C00N C00F C00H C00Z -179.6(2) . . . . ?
C00N C00V C00W C00Y -0.2(4) . . . . ?
C00N C00V C00W C013 179.5(3) . . . . ?
C00O C00M C00T C00P 0.4(4) . . . . ?
C00O C00U C00X C00P 0.2(5) . . . . ?
C00Q C009 C00G C00B 177.7(3) . . . 3_666 ?
C00Q C009 C00G C00J -1.3(4) . . . . ?
C00Q C00I C00S C00A 178.9(3) . . . . ?
C00Q C00I C00S C00J -0.6(4) . . . . ?
C00R C00O C00U C00X -178.3(3) . . . . ?
C00S C00A C00E C00D -1.1(3) . . . . ?
C00S C00A C00E C00P 177.0(3) . . . . ?
C00S C00A C00F C00H -108.5(3) . . . . ?
C00S C00A C00F C00N 70.2(3) . . . . ?
C00S C00I C00Q C009 -0.1(4) . . . . ?
C00T C00M C00O C00R 178.0(2) . . . . ?
C00T C00M C00O C00U -0.3(4) . . . . ?
C00T C00P C00X C00U -0.2(4) . . . . ?
C00U C00O C00R C012 -163.6(3) . . . . ?
C00U C00O C00R C014 -44.0(4) . . . . ?
C00U C00O C00R C015 76.4(3) . . . . ?
C00V C00W C00Y C00H -0.4(4) . . . . ?
C00X C00P C00T C00M -0.1(4) . . . . ?
C00Z C00H C00Y C00W -179.8(3) . . . . ?
C010 C00N C00V C00W 179.1(3) . . . . ?
C011 O007 C009 C00G -159.6(2) . . . . ?
C011 O007 C009 C00Q 22.7(4) . . . . ?
C013 C00W C00Y C00H 179.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.133
_oxdiff_exptl_absorpt_empirical_full_min 0.432
####################################################################### 
# 
# 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_tx15936a_auto
_database_code_depnum_ccdc_archive 'CCDC 2478867'
loop_
_audit_author_name
_audit_author_address
'Liangliang Chen'
;Jianghan university
China
;
_audit_update_record             
;
2025-08-07 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2024-05-24
_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 H22 O2'
_chemical_formula_sum            'C25 H22 O2'
_chemical_formula_weight         354.42
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H O'
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      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                   5.6358(3)
_cell_length_b                   12.7956(6)
_cell_length_c                   12.9671(5)
_cell_angle_alpha                97.392(4)
_cell_angle_beta                 93.846(4)
_cell_angle_gamma                97.333(4)
_cell_volume                     916.43(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3927
_cell_measurement_temperature    170.0(3)
_cell_measurement_theta_max      74.9350
_cell_measurement_theta_min      3.4100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'fluorescent intense orange'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10280
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.724
_diffrn_reflns_theta_min         3.449
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -31.00   0.50    0.50    --  -46.42 -19.00 -62.00  182
  2  ω    -23.00  29.00   0.50    0.50    --  -46.42  19.00 104.00  104
  3  ω    -29.00  30.00   0.50    0.50    --   46.42 -19.00 -62.00  118
  4  ω     32.00 122.00   0.50    0.50    --   46.42  19.00 104.00  180
  5  ω   -173.00 -89.00   0.50    3.00    -- -104.50 -19.00 -62.00  168
  6  ω     92.00 177.00   0.50    3.00    --  105.35  19.00 104.00  170
  7  ω      1.00  26.00   0.50    0.50    --  -46.42  19.00 -60.00   50
  8  ω    -21.00   5.00   0.50    0.50    --  -46.42  19.00-150.00   52
  9  ω    -69.00  24.00   0.50    0.50    --  -46.42  77.00 -30.00  186
 10  ω    -29.00  30.00   0.50    0.50    --   46.42 -19.00 120.00  118
 11  ω     32.00  88.00   0.50    0.50    --   46.42-125.00-120.00  112
 12  ω   -173.00 -91.00   0.50    3.00    -- -104.50 -30.00-150.00  164
 13  ω   -166.00-118.00   0.50    3.00    -- -104.50   0.00 150.00   96
 14  ω   -119.00 -93.00   0.50    3.00    -- -104.50 -94.00 120.00   52
 15  ω   -110.00 -71.00   0.50    3.00    -- -104.50 125.00 -90.00   78
 16  ω    -70.00 -34.00   0.50    3.00    -- -104.50  77.00   0.00   72
 17  ω    -68.00 -43.00   0.50    3.00    -- -104.50  61.00 150.00   50
 18  ω    -80.00 -33.00   0.50    3.00    -- -104.50   0.00 150.00   94
 19  ω   -126.00 -79.00   0.50    3.00    -- -104.50 145.00 151.53   94
 20  ω   -102.00 -77.00   0.50    3.00    -- -104.50  77.00-180.00   50
 21  ω    -68.00 -31.00   0.50    3.00    -- -104.50  61.00 -30.00   74
 22  ω   -111.00 -82.00   0.50    3.00    -- -104.50 125.00  60.00   58
 23  ω    -78.00 -49.00   0.50    3.00    -- -104.50 125.00  60.00   58
 24  ω   -151.00-125.00   0.50    3.00    -- -104.50 -45.00  60.00   52
 25  ω    -68.00 -37.00   0.50    3.00    -- -104.50  61.00-180.00   62
 26  ω    -68.00 -42.00   0.50    3.00    -- -104.50  61.00  30.00   52
 27  ω     36.00 102.00   0.50    3.00    --  105.35 -94.00-150.00  132
 28  ω     79.00 105.00   0.50    3.00    --  105.35 -94.00 -90.00   52
 29  ω     76.00 102.00   0.50    3.00    --  105.35 -94.00   0.00   52
 30  ω     37.00  70.00   0.50    3.00    --  105.35 -61.00 150.00   66
 31  ω     81.00 150.00   0.50    3.00    --  105.35 125.00 150.00  138
 32  ω     39.00 102.00   0.50    3.00    --  105.35 -94.00  60.00  126
 33  ω     59.00 105.00   0.50    3.00    --  105.35 -94.00 -30.00   92
 34  ω     64.00 103.00   0.50    3.00    --  105.35 -94.00 120.00   78
 35  ω     33.00  75.00   0.50    3.00    --  105.35 -61.00-120.00   84
 36  ω     33.00  64.00   0.50    3.00    --  105.35 -61.00-150.00   62
 37  ω     66.00  92.00   0.50    3.00    --  105.35-101.00 173.21   52
 38  ω     35.00  61.00   0.50    3.00    --  105.35-101.00 173.21   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0456467000
_diffrn_orient_matrix_UB_12      -0.1099231000
_diffrn_orient_matrix_UB_13      0.0269427000
_diffrn_orient_matrix_UB_21      -0.2700994000
_diffrn_orient_matrix_UB_22      -0.0293867000
_diffrn_orient_matrix_UB_23      0.0106827000
_diffrn_orient_matrix_UB_31      -0.0383811000
_diffrn_orient_matrix_UB_32      -0.0455843000
_diffrn_orient_matrix_UB_33      -0.1166895000
_diffrn_oxdiff_digest_frames     
;
013382f0df820914622d19eaae3ab7e03100033c8cc
;
_diffrn_oxdiff_digest_hkl        
;
010529fcaf4525512a63009d0ae54c9d6de834
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3028
_reflns_number_total             3649
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.089
_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)+(0.1529P)²+0.1583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2261
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C19(H19), C13(H13), C5(H5), C24(H24), C18(H18), C16(H16),
 C6(H6), C15(H15)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O26 O 0.3433(4) 0.67879(13) 0.88419(13) 0.0452(5) Uani 1 1 d . . . . .
O25 O 1.0398(4) 0.32536(16) 0.81733(16) 0.0549(5) Uani 1 1 d . . . . .
C10 C -0.0884(4) 0.53645(15) 0.49951(17) 0.0318(5) Uani 1 1 d . . . . .
C9 C 0.4055(4) 0.39557(17) 0.62742(16) 0.0327(5) Uani 1 1 d . . . . .
C1 C 0.2394(4) 0.46877(16) 0.59433(16) 0.0317(5) Uani 1 1 d . . . . .
C2 C 0.2283(4) 0.54680(16) 0.67873(16) 0.0332(5) Uani 1 1 d . . . . .
C8 C 0.5306(4) 0.44999(17) 0.72831(17) 0.0337(5) Uani 1 1 d . . . . .
C12 C 0.0516(5) 0.61478(17) 0.67796(17) 0.0369(5) Uani 1 1 d . . . . .
H12 H 0.041381 0.665708 0.737078 0.044 Uiso 1 1 calc R . . . .
C4 C 0.4766(5) 0.59945(18) 0.85807(17) 0.0386(5) Uani 1 1 d . . . . .
C11 C -0.1055(4) 0.60718(16) 0.59165(17) 0.0350(5) Uani 1 1 d . . . . .
H11 H -0.230256 0.650607 0.593288 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4107(4) 0.53663(17) 0.76106(17) 0.0337(5) Uani 1 1 d . . . . .
C19 C 0.4700(4) 0.18130(17) 0.72720(18) 0.0379(5) Uani 1 1 d . . . . .
H19 H 0.372547 0.219901 0.770652 0.045 Uiso 1 1 calc R . . . .
C7 C 0.7320(4) 0.43080(18) 0.78922(18) 0.0384(5) Uani 1 1 d . . . . .
C14 C 0.5027(4) 0.20662(17) 0.62753(18) 0.0373(5) Uani 1 1 d . . . . .
C17 C 0.7234(4) 0.04136(17) 0.70264(18) 0.0376(5) Uani 1 1 d . . . . .
C13 C 0.3911(5) 0.29216(18) 0.58620(18) 0.0379(5) Uani 1 1 d . . . . .
H13 H 0.295804 0.271999 0.521744 0.046 Uiso 1 1 calc R . . . .
C5 C 0.6728(5) 0.5785(2) 0.91873(19) 0.0451(6) Uani 1 1 d . . . . .
H5 H 0.721666 0.620383 0.984427 0.054 Uiso 1 1 calc R . . . .
C24 C 0.8964(4) 0.3537(2) 0.7571(2) 0.0419(6) Uani 1 1 d . . . . .
H24 H 0.888948 0.325044 0.685421 0.050 Uiso 1 1 calc R . . . .
C18 C 0.5782(5) 0.10046(18) 0.76368(18) 0.0386(5) Uani 1 1 d . . . . .
H18 H 0.553177 0.084612 0.832045 0.046 Uiso 1 1 calc R . . . .
C21 C 1.0199(5) -0.0892(2) 0.6721(2) 0.0463(6) Uani 1 1 d . . . . .
H21A H 0.935113 -0.117561 0.603782 0.069 Uiso 1 1 calc GR . . . .
H21B H 1.092452 -0.145900 0.701134 0.069 Uiso 1 1 calc GR . . . .
H21C H 1.146011 -0.031277 0.664069 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.8420(5) -0.04685(19) 0.7459(2) 0.0429(6) Uani 1 1 d . . . . .
C16 C 0.7493(5) 0.0655(2) 0.6024(2) 0.0478(6) Uani 1 1 d . . . . .
H16 H 0.844521 0.026230 0.558349 0.057 Uiso 1 1 calc R . . . .
C6 C 0.7961(5) 0.4970(2) 0.8835(2) 0.0465(6) Uani 1 1 d . . . . .
H6 H 0.932010 0.485127 0.925601 0.056 Uiso 1 1 calc R . . . .
C27 C 0.3957(7) 0.7407(2) 0.9836(2) 0.0562(8) Uani 1 1 d . . . . .
H27A H 0.556065 0.781561 0.987387 0.084 Uiso 1 1 calc GR . . . .
H27B H 0.390722 0.693680 1.037690 0.084 Uiso 1 1 calc GR . . . .
H27C H 0.276452 0.789552 0.994631 0.084 Uiso 1 1 calc GR . . . .
C15 C 0.6393(5) 0.1457(2) 0.56501(19) 0.0476(6) Uani 1 1 d . . . . .
H15 H 0.657621 0.159216 0.495444 0.057 Uiso 1 1 calc R . . . .
C22 C 0.9768(6) -0.0033(3) 0.8533(2) 0.0563(7) Uani 1 1 d . . . . .
H22A H 1.097044 0.057260 0.846125 0.084 Uiso 1 1 calc GR . . . .
H22B H 1.056746 -0.059276 0.879852 0.084 Uiso 1 1 calc GR . . . .
H22C H 0.862394 0.019939 0.902126 0.084 Uiso 1 1 calc GR . . . .
C23 C 0.6475(6) -0.1411(2) 0.7564(3) 0.0582(8) Uani 1 1 d . . . . .
H23A H 0.527654 -0.115991 0.801361 0.087 Uiso 1 1 calc GR . . . .
H23B H 0.722670 -0.196179 0.787156 0.087 Uiso 1 1 calc GR . . . .
H23C H 0.569230 -0.170915 0.687200 0.087 Uiso 1 1 calc GR . . . .


_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
O26 C4 1.360(3) . ?
O26 C27 1.415(3) . ?
O25 C24 1.208(3) . ?
C10 C10 1.450(4) 2_566 ?
C10 C1 1.427(3) 2_566 ?
C10 C11 1.420(3) . ?
C9 C1 1.487(3) . ?
C9 C8 1.487(3) . ?
C9 C13 1.352(3) . ?
C1 C2 1.394(3) . ?
C2 C12 1.404(3) . ?
C2 C3 1.461(3) . ?
C8 C3 1.405(3) . ?
C8 C7 1.405(3) . ?
C12 C11 1.365(3) . ?
C4 C3 1.403(3) . ?
C4 C5 1.389(4) . ?
C19 C14 1.391(3) . ?
C19 C18 1.383(3) . ?
C7 C24 1.478(4) . ?
C7 C6 1.392(4) . ?
C14 C13 1.471(3) . ?
C14 C15 1.390(3) . ?
C17 C18 1.400(3) . ?
C17 C20 1.530(3) . ?
C17 C16 1.387(4) . ?
C5 C6 1.372(4) . ?
C21 C20 1.533(4) . ?
C20 C22 1.542(4) . ?
C20 C23 1.549(4) . ?
C16 C15 1.386(3) . ?

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
C4 O26 C27 118.3(2) . . ?
C1 C10 C10 117.6(2) 2_566 2_566 ?
C11 C10 C10 118.7(2) . 2_566 ?
C11 C10 C1 123.7(2) . 2_566 ?
C8 C9 C1 105.39(18) . . ?
C13 C9 C1 124.1(2) . . ?
C13 C9 C8 128.4(2) . . ?
C10 C1 C9 131.01(19) 2_566 . ?
C2 C1 C10 120.7(2) . 2_566 ?
C2 C1 C9 108.02(18) . . ?
C1 C2 C12 120.9(2) . . ?
C1 C2 C3 108.68(19) . . ?
C12 C2 C3 130.3(2) . . ?
C3 C8 C9 107.44(19) . . ?
C7 C8 C9 132.7(2) . . ?
C7 C8 C3 119.8(2) . . ?
C11 C12 C2 119.5(2) . . ?
O26 C4 C3 116.4(2) . . ?
O26 C4 C5 125.0(2) . . ?
C5 C4 C3 118.6(2) . . ?
C12 C11 C10 122.1(2) . . ?
C8 C3 C2 108.99(18) . . ?
C4 C3 C2 130.0(2) . . ?
C4 C3 C8 121.0(2) . . ?
C18 C19 C14 120.6(2) . . ?
C8 C7 C24 125.5(2) . . ?
C6 C7 C8 117.3(2) . . ?
C6 C7 C24 116.9(2) . . ?
C19 C14 C13 122.1(2) . . ?
C15 C14 C19 117.9(2) . . ?
C15 C14 C13 119.9(2) . . ?
C18 C17 C20 120.4(2) . . ?
C16 C17 C18 117.0(2) . . ?
C16 C17 C20 122.6(2) . . ?
C9 C13 C14 128.8(2) . . ?
C6 C5 C4 119.8(2) . . ?
O25 C24 C7 123.3(2) . . ?
C19 C18 C17 121.8(2) . . ?
C17 C20 C21 111.0(2) . . ?
C17 C20 C22 109.6(2) . . ?
C17 C20 C23 109.5(2) . . ?
C21 C20 C22 109.0(2) . . ?
C21 C20 C23 107.5(2) . . ?
C22 C20 C23 110.1(2) . . ?
C15 C16 C17 121.4(2) . . ?
C5 C6 C7 123.3(2) . . ?
C16 C15 C14 121.2(2) . . ?

_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 1.428
_oxdiff_exptl_absorpt_empirical_full_min 0.691
