# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_cavl1709
_database_code_depnum_ccdc_archive 'CCDC 2233868'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;

_audit_creation_date             2021-09-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 O4, C H2 Cl2'
_chemical_formula_sum            'C41 H36 Cl2 O4'
_chemical_formula_weight         663.60
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   8.02420(10)
_cell_length_b                   30.1775(4)
_cell_length_c                   13.9999(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.072(2)
_cell_angle_gamma                90
_cell_volume                     3273.46(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11742
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      76.2920
_cell_measurement_theta_min      3.5530
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.618
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -3 0 0.0509
5 4 0 0.0534
0 -1 1 0.0911
0 1 -1 0.1221
-1 5 0 0.0678
-1 5 2 0.0910
1 -5 -4 0.1077
1 -5 -1 0.0995
-3 -5 -3 0.0564
-1 -5 0 0.0737
0 -5 2 0.0885
0 5 1 0.0900
5 -1 -1 0.0521
0 5 2 0.0871

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11

_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16896
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.446
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  82.00   0.80    2.00    --   42.61 -99.00  60.00   95
  2  ω     27.00  97.40   0.80    2.00    --   42.61-125.00 -30.00   88
  3  ω     20.00 116.00   0.80    2.00    --   42.61  37.00-150.00  120
  4  ω     16.00 112.00   0.80    2.00    --   42.61  57.00 -90.00  120
  5  ω    103.00 177.40   0.80    8.00    --  111.00  76.00-154.00   93
  6  ω    104.00 177.60   0.80    8.00    --  111.00 111.00-120.00   92
  7  ω     40.00 134.40   0.80    8.00    --  111.00 -45.00  60.00  118
  8  ω     40.00 134.40   0.80    8.00    --  111.00 -45.00 -60.00  118
  9  ω    103.00 177.40   0.80    8.00    --  111.00  77.00  90.00   93
 10  ω    104.00 177.60   0.80    8.00    --  111.00 111.00 -90.00   92
 11  ω     36.00 108.00   0.80    8.00    --  111.00-111.00 -90.00   90
 12  ω     41.00 138.60   0.80    8.00    --  111.00 -61.00 120.00  122
 13  ω     83.00 177.40   0.80    8.00    --  111.00  61.00-120.00  118
 14  ω     30.00 106.00   0.80    8.00    --  111.00 -94.00 -90.00   95
 15  ω     36.00 108.00   0.80    8.00    --  111.00-111.00 -60.00   90
 16  ω    -65.00  29.40   0.80    2.00    --  -42.61  37.00   0.00  118
 17  ω    -69.00  27.00   0.80    2.00    --  -42.61  57.00-150.00  120
 18  ω     16.00 112.00   0.80    2.00    --   42.61  57.00  90.00  120
 19  ω     16.00 112.00   0.80    2.00    --   42.61  57.00   0.00  120
 20  ω     66.00 152.40   0.80    8.00    --  111.00  15.00  60.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0712866000
_diffrn_orient_matrix_UB_12      -0.0333927000
_diffrn_orient_matrix_UB_13      -0.0627617000
_diffrn_orient_matrix_UB_21      0.1706493000
_diffrn_orient_matrix_UB_22      0.0261118000
_diffrn_orient_matrix_UB_23      0.0209754000
_diffrn_orient_matrix_UB_31      0.0730140000
_diffrn_orient_matrix_UB_32      -0.0284419000
_diffrn_orient_matrix_UB_33      0.0927669000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3173
_reflns_number_total             3346

_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.294
_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)+(0.0973P)²+4.8628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C21 \\sim Cl2-C21
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C21 \\sim Cl1 \\sim Cl2: within 3A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 3A
4. Others
 Fixed Sof: C21(0.5) H21A(0.5) H21B(0.5) Cl1(0.5) Cl2(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C21(H21A,H21B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C12(H12), C13(H13), C20(H20)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6866(2) 0.40917(6) 0.45251(13) 0.0253(4) Uani 1 1 d . . . . .
C2 C 0.6045(3) 0.44987(6) 0.41780(15) 0.0321(4) Uani 1 1 d . . . . .
C3 C 0.4487(3) 0.44935(7) 0.34105(16) 0.0364(5) Uani 1 1 d . . . . .
H3 H 0.395452 0.476562 0.315922 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3748(3) 0.41052(7) 0.30314(14) 0.0345(5) Uani 1 1 d . . . . .
H4 H 0.262100 0.410442 0.259625 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4660(2) 0.36989(6) 0.32846(13) 0.0279(4) Uani 1 1 d . . . . .
C6 C 0.6337(2) 0.37022(6) 0.39289(12) 0.0242(4) Uani 1 1 d . . . . .
C7 C 0.7419(2) 0.33146(6) 0.39403(12) 0.0228(4) Uani 1 1 d . . . . .
C8 C 0.6591(2) 0.29009(6) 0.36508(12) 0.0239(4) Uani 1 1 d . . . . .
C9 C 0.4773(2) 0.28998(6) 0.31676(13) 0.0282(4) Uani 1 1 d . . . . .
H9 H 0.418077 0.262557 0.302023 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3894(2) 0.32845(7) 0.29198(13) 0.0302(4) Uani 1 1 d . . . . .
H10 H 0.275555 0.327822 0.249860 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9255(2) 0.33394(6) 0.41349(12) 0.0243(4) Uani 1 1 d . . . . .
C12 C 1.0157(2) 0.29470(6) 0.41914(13) 0.0271(4) Uani 1 1 d . . . . .
H12 H 1.137819 0.295810 0.432042 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9343(2) 0.25338(6) 0.40662(13) 0.0275(4) Uani 1 1 d . . . . .
H13 H 1.002164 0.227179 0.418685 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7570(2) 0.25010(6) 0.37703(12) 0.0248(4) Uani 1 1 d . . . . .
C15 C 0.6657(2) 0.20604(6) 0.35495(13) 0.0289(4) Uani 1 1 d . . . . .
H15A H 0.583281 0.203264 0.396392 0.035 Uiso 1 1 calc R U . . .
H15B H 0.597793 0.205972 0.284928 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7822(3) 0.16601(6) 0.37244(14) 0.0318(4) Uani 1 1 d . . . . .
H16A H 0.860482 0.167680 0.328353 0.038 Uiso 1 1 calc R U . . .
H16B H 0.854169 0.166545 0.441583 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6853(3) 0.12319(7) 0.35439(15) 0.0385(5) Uani 1 1 d . . . . .
C18 C 0.7163(6) 0.04613(9) 0.3415(4) 0.0928(13) Uani 1 1 d . . . . .
H18A H 0.626925 0.045904 0.278658 0.139 Uiso 1 1 calc R U . . .
H18B H 0.664515 0.038482 0.395517 0.139 Uiso 1 1 calc R U . . .
H18C H 0.805732 0.024404 0.338862 0.139 Uiso 1 1 calc R U . . .
C19 C 1.0246(2) 0.37668(6) 0.41565(14) 0.0302(4) Uani 1 1 d . . . . .
H19A H 0.949305 0.399051 0.375492 0.045 Uiso 1 1 calc R U . . .
H19B H 1.124255 0.371488 0.388850 0.045 Uiso 1 1 calc R U . . .
H19C H 1.064618 0.387217 0.484019 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6771(3) 0.49031(7) 0.46256(17) 0.0391(5) Uani 1 1 d . . . . .
H20 H 0.622427 0.517619 0.439502 0.047 Uiso 1 1 calc R U . . .
O1 O 0.5322(3) 0.11866(6) 0.33703(19) 0.0720(6) Uani 1 1 d . . . . .
O2 O 0.7918(3) 0.08939(6) 0.3584(2) 0.0745(7) Uani 1 1 d . . . . .
C21 C 0.2155(11) 0.39519(12) -0.0414(6) 0.0826(10) Uani 0.5 1 d D U P A 1
H21A H 0.254238 0.386650 -0.100479 0.099 Uiso 0.5 1 calc R U P A 1
H21B H 0.089469 0.400077 -0.065188 0.099 Uiso 0.5 1 calc R U P A 1
Cl1 Cl 0.2368(3) 0.34906(5) 0.02781(12) 0.0735(5) Uani 0.5 1 d D U P A 1
Cl2 Cl 0.2989(4) 0.44515(6) -0.0107(3) 0.1140(8) Uani 0.5 1 d D U P A 1


_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
C1 C1 1.449(4) 2_656 ?
C1 C2 1.419(2) . ?
C1 C6 1.440(2) . ?
C2 C3 1.421(3) . ?
C2 C20 1.425(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.357(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(3) . ?
C5 C6 1.412(2) . ?
C5 C10 1.428(3) . ?
C6 C7 1.454(2) . ?
C7 C8 1.423(2) . ?
C7 C11 1.429(2) . ?
C8 C9 1.440(2) . ?
C8 C14 1.426(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.356(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 C19 1.512(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 C15 1.511(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.508(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.495(3) . ?
C17 O1 1.197(3) . ?
C17 O2 1.322(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 O2 1.433(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C20 1.352(5) 2_656 ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 Cl1 1.679(4) . ?
C21 Cl2 1.660(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
C2 C1 C1 117.85(12) . 2_656 ?
C2 C1 C6 117.86(17) . . ?
C6 C1 C1 124.24(10) . 2_656 ?
C1 C2 C3 119.25(18) . . ?
C1 C2 C20 119.35(19) . . ?
C3 C2 C20 121.38(18) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.94(17) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.13(18) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C10 121.30(17) . . ?
C6 C5 C4 119.69(17) . . ?
C6 C5 C10 118.99(16) . . ?
C1 C6 C7 124.39(15) . . ?
C5 C6 C1 117.67(16) . . ?
C5 C6 C7 117.94(16) . . ?
C8 C7 C6 118.02(15) . . ?
C8 C7 C11 118.81(15) . . ?
C11 C7 C6 122.89(16) . . ?
C7 C8 C9 118.47(16) . . ?
C7 C8 C14 120.48(16) . . ?
C14 C8 C9 120.89(16) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.97(17) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.76(16) . . ?
C9 C10 H10 119.6 . . ?
C7 C11 C19 124.03(16) . . ?
C12 C11 C7 117.75(16) . . ?
C12 C11 C19 117.76(16) . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.54(16) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.93(16) . . ?
C14 C13 H13 119.5 . . ?
C8 C14 C15 119.83(16) . . ?
C13 C14 C8 117.96(16) . . ?
C13 C14 C15 122.20(16) . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 C14 115.11(16) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 113.07(17) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
O1 C17 C16 126.5(2) . . ?
O1 C17 O2 122.6(2) . . ?
O2 C17 C16 111.0(2) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C20 H20 119.6 . . ?
C20 C20 C2 120.87(12) 2_656 . ?
C20 C20 H20 119.6 2_656 . ?
C17 O2 C18 117.1(3) . . ?
H21A C21 H21B 105.9 . . ?
Cl1 C21 H21A 105.0 . . ?
Cl1 C21 H21B 105.0 . . ?
Cl2 C21 H21A 105.0 . . ?
Cl2 C21 H21B 105.0 . . ?
Cl2 C21 Cl1 129.0(5) . . ?
C21 Cl1 H21A 75.3(5) . 2 ?

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
C1 C1 C2 C3 -162.40(19) 2_656 . . . ?
C1 C1 C2 C20 15.8(3) 2_656 . . . ?
C1 C1 C6 C5 152.6(2) 2_656 . . . ?
C1 C1 C6 C7 -28.0(3) 2_656 . . . ?
C1 C2 C3 C4 2.3(3) . . . . ?
C1 C2 C20 C20 0.0(4) . . . 2_656 ?
C1 C6 C7 C8 155.22(16) . . . . ?
C1 C6 C7 C11 -31.0(2) . . . . ?
C2 C1 C6 C5 -24.8(2) . . . . ?
C2 C1 C6 C7 154.61(16) . . . . ?
C2 C3 C4 C5 -10.0(3) . . . . ?
C3 C2 C20 C20 178.1(2) . . . 2_656 ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C3 C4 C5 C10 178.13(18) . . . . ?
C4 C5 C6 C1 17.6(2) . . . . ?
C4 C5 C6 C7 -161.88(16) . . . . ?
C4 C5 C10 C9 -179.86(17) . . . . ?
C5 C6 C7 C8 -25.3(2) . . . . ?
C5 C6 C7 C11 148.43(16) . . . . ?
C6 C1 C2 C3 15.2(2) . . . . ?
C6 C1 C2 C20 -166.62(16) . . . . ?
C6 C5 C10 C9 -1.5(3) . . . . ?
C6 C7 C8 C9 13.0(2) . . . . ?
C6 C7 C8 C14 -171.72(15) . . . . ?
C6 C7 C11 C12 175.79(15) . . . . ?
C6 C7 C11 C19 -12.1(2) . . . . ?
C7 C8 C9 C10 5.3(2) . . . . ?
C7 C8 C14 C13 -7.2(2) . . . . ?
C7 C8 C14 C15 174.27(14) . . . . ?
C7 C11 C12 C13 0.0(3) . . . . ?
C8 C7 C11 C12 -10.5(2) . . . . ?
C8 C7 C11 C19 161.61(15) . . . . ?
C8 C9 C10 C5 -11.4(3) . . . . ?
C8 C14 C15 C16 -178.68(15) . . . . ?
C9 C8 C14 C13 168.05(16) . . . . ?
C9 C8 C14 C15 -10.5(2) . . . . ?
C10 C5 C6 C1 -160.79(16) . . . . ?
C10 C5 C6 C7 19.7(2) . . . . ?
C11 C7 C8 C9 -161.07(15) . . . . ?
C11 C7 C8 C14 14.3(2) . . . . ?
C11 C12 C13 C14 7.3(3) . . . . ?
C12 C13 C14 C8 -3.5(2) . . . . ?
C12 C13 C14 C15 175.01(16) . . . . ?
C13 C14 C15 C16 2.8(2) . . . . ?
C14 C8 C9 C10 -169.98(16) . . . . ?
C14 C15 C16 C17 177.15(15) . . . . ?
C15 C16 C17 O1 -6.9(3) . . . . ?
C15 C16 C17 O2 172.10(19) . . . . ?
C16 C17 O2 C18 -179.5(3) . . . . ?
C19 C11 C12 C13 -172.60(15) . . . . ?
C20 C2 C3 C4 -175.86(19) . . . . ?
O1 C17 O2 C18 -0.4(4) . . . . ?


####################################################################### 
# 
# 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_cavl1609
_database_code_depnum_ccdc_archive 'CCDC 2233869'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;

_audit_creation_date             2021-09-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 O2'
_chemical_formula_sum            'C38 H26 O2'
_chemical_formula_weight         514.59
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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                   8.1425(3)
_cell_length_b                   12.3731(4)
_cell_length_c                   13.4276(5)
_cell_angle_alpha                71.820(3)
_cell_angle_beta                 73.113(3)
_cell_angle_gamma                74.791(3)
_cell_volume                     1207.72(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13872
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      76.3500
_cell_measurement_theta_min      3.5360
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             540
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0118
0 -1 0 0.0448
-1 0 5 0.0554
0 -1 -1 0.0374
-4 -5 -5 0.0761
5 -2 0 0.0861
2 5 5 0.0467
0 -2 7 0.0414
-1 0 -5 0.0422
-2 0 5 0.0645

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06

_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23349
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.493
_diffrn_reflns_theta_min         3.558
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    2.00    --  -42.61 125.00-120.00   81
  2  ω   -116.00 -20.00   1.00    2.00    --  -42.61 -37.00 -60.00   96
  3  ω   -113.00 -16.00   1.00    2.00    --  -42.61 -57.00  60.00   97
  4  ω    -69.00  28.00   1.00    2.00    --  -42.61  57.00-150.00   97
  5  ω     11.00  42.00   1.00    2.00    --   42.61  79.00  65.49   31
  6  ω     30.00 107.00   1.00    8.00    --  111.00 -94.00 150.00   77
  7  ω    104.00 178.00   1.00    8.00    --  111.00 111.00-180.00   74
  8  ω     37.00 142.00   1.00    8.00    --  111.00 -77.00-120.00  105
  9  ω     36.00 109.00   1.00    8.00    --  111.00-111.00-120.00   73
 10  ω     83.00 178.00   1.00    8.00    --  111.00  61.00 -60.00   95
 11  ω     36.00 109.00   1.00    8.00    --  111.00-111.00  60.00   73
 12  ω     83.00 178.00   1.00    8.00    --  111.00  61.00 -30.00   95
 13  ω     87.00 178.00   1.00    8.00    --  111.00  30.00 -90.00   91
 14  ω     36.00 109.00   1.00    8.00    --  111.00-111.00   0.00   73
 15  ω     30.00 107.00   1.00    8.00    --  111.00 -94.00-180.00   77
 16  ω    103.00 178.00   1.00    8.00    --  111.00  77.00 -90.00   75
 17  ω     40.00 135.00   1.00    8.00    --  111.00 -45.00 150.00   95
 18  ω     81.00 178.00   1.00    8.00    --  111.00  71.00  -3.08   97
 19  ω     36.00 109.00   1.00    8.00    --  111.00-111.00 -60.00   73
 20  ω     36.00 109.00   1.00    8.00    --  111.00-111.00 150.00   73
 21  ω     61.00 146.00   1.00    8.00    --  111.00 178.00 120.00   85
 22  ω     36.00 109.00   1.00    8.00    --  111.00-111.00 -90.00   73
 23  ω    103.00 178.00   1.00    8.00    --  111.00  77.00-150.00   75
 24  ω    103.00 178.00   1.00    8.00    --  111.00  77.00 120.00   75
 25  ω     41.00 123.00   1.00    8.00    --  111.00-138.00 156.59   82
 26  ω   -113.00 -16.00   1.00    2.00    --  -42.61 -57.00-150.00   97
 27  ω    -87.00  -6.00   1.00    2.00    --  -42.61 125.00   0.00   81
 28  ω   -116.00 -20.00   1.00    2.00    --  -42.61 -37.00 120.00   96
 29  ω     11.00  42.00   1.00    2.00    --   42.61  76.00 -20.79   31
 30  ω     10.00  42.00   1.00    2.00    --   42.61  82.00 168.44   32
 31  ω     88.00 178.00   1.00    8.00    --  111.00  39.00-166.27   90
 32  ω     83.00 178.00   1.00    8.00    --  111.00  62.00  81.54   95
 33  ω     87.00 178.00   1.00    8.00    --  111.00  30.00  90.00   91
 34  ω     83.00 178.00   1.00    8.00    --  111.00  61.00 150.00   95
 35  ω     83.00 178.00   1.00    8.00    --  111.00  61.00-150.00   95
 36  ω     84.00 178.00   1.00    8.00    --  111.00  59.00  36.37   94
 37  ω     83.00 178.00   1.00    8.00    --  111.00  61.00 -90.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1489215000
_diffrn_orient_matrix_UB_12      0.0568772000
_diffrn_orient_matrix_UB_13      -0.0597052000
_diffrn_orient_matrix_UB_21      0.1251977000
_diffrn_orient_matrix_UB_22      0.0683407000
_diffrn_orient_matrix_UB_23      -0.0933176000
_diffrn_orient_matrix_UB_31      0.0518592000
_diffrn_orient_matrix_UB_32      -0.0995210000
_diffrn_orient_matrix_UB_33      -0.0557347000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4341
_reflns_number_total             4924

_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.068
_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)+(0.0674P)²+0.3678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C12(H12), C13(H13), C19(H19), C20(H20), C25(H25),
 C26(H26), C29(H29), C30(H30), C34(H34)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.35542(15) 0.89835(11) 0.83882(10) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.23547(16) 0.98979(11) 0.87840(11) 0.0265(3) Uani 1 1 d . . . . .
C3 C 0.11529(17) 1.06554(11) 0.81598(12) 0.0299(3) Uani 1 1 d . . . . .
H3 H 0.038889 1.129555 0.839976 0.036 Uiso 1 1 calc R U . . .
C4 C 0.10922(16) 1.04711(11) 0.72343(11) 0.0278(3) Uani 1 1 d . . . . .
H4 H 0.015916 1.089075 0.689387 0.033 Uiso 1 1 calc R U . . .
C5 C 0.24320(16) 0.96431(11) 0.67614(10) 0.0240(3) Uani 1 1 d . . . . .
C6 C 0.38209(15) 0.90239(10) 0.72690(10) 0.0209(2) Uani 1 1 d . . . . .
C7 C 0.54092(15) 0.84873(10) 0.66283(9) 0.0202(2) Uani 1 1 d . . . . .
C8 C 0.52613(16) 0.82011(11) 0.57130(10) 0.0222(3) Uani 1 1 d . . . . .
C9 C 0.36629(17) 0.86472(11) 0.53415(10) 0.0247(3) Uani 1 1 d . . . . .
C10 C 0.23686(17) 0.94186(11) 0.57973(11) 0.0260(3) Uani 1 1 d . . . . .
H10 H 0.141429 0.981054 0.546808 0.031 Uiso 1 1 calc R U . . .
C11 C 0.71151(16) 0.83250(11) 0.68077(9) 0.0220(3) Uani 1 1 d . . . . .
C12 C 0.85099(16) 0.77415(12) 0.61837(10) 0.0267(3) Uani 1 1 d . . . . .
H12 H 0.964983 0.763971 0.629024 0.032 Uiso 1 1 calc R U . . .
C13 C 0.83012(17) 0.72963(12) 0.54022(11) 0.0288(3) Uani 1 1 d . . . . .
H13 H 0.926851 0.682536 0.504632 0.035 Uiso 1 1 calc R U . . .
C14 C 0.67057(17) 0.75336(11) 0.51424(10) 0.0258(3) Uani 1 1 d . . . . .
C15 C 0.64452(19) 0.70900(13) 0.42812(11) 0.0328(3) Uani 1 1 d . . . . .
H15A H 0.600070 0.635687 0.462132 0.039 Uiso 1 1 calc R U . . .
H15B H 0.758536 0.692197 0.378081 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5166(2) 0.79588(13) 0.36469(11) 0.0331(3) Uani 1 1 d . . . . .
H16A H 0.571359 0.862945 0.319152 0.040 Uiso 1 1 calc R U . . .
H16B H 0.490814 0.759152 0.316587 0.040 Uiso 1 1 calc R U . . .
C17 C 0.34868(19) 0.83777(12) 0.43742(11) 0.0301(3) Uani 1 1 d . . . . .
C18 C 0.75201(16) 0.88827(11) 0.75381(10) 0.0253(3) Uani 1 1 d . . . . .
H18A H 0.663866 0.958239 0.761121 0.038 Uiso 1 1 calc R U . . .
H18B H 0.867816 0.909021 0.722943 0.038 Uiso 1 1 calc R U . . .
H18C H 0.750671 0.833764 0.824808 0.038 Uiso 1 1 calc R U . . .
C19 C 0.23269(18) 1.00266(12) 0.98000(12) 0.0316(3) Uani 1 1 d . . . . .
H19 H 0.151201 1.063432 1.006703 0.038 Uiso 1 1 calc R U . . .
C20 C 0.34528(19) 0.92906(13) 1.03987(11) 0.0319(3) Uani 1 1 d . . . . .
H20 H 0.351779 0.944483 1.103495 0.038 Uiso 1 1 calc R U . . .
C21 C 0.45404(17) 0.82862(12) 1.00795(10) 0.0269(3) Uani 1 1 d . . . . .
C22 C 0.44112(15) 0.80506(11) 0.91397(10) 0.0220(3) Uani 1 1 d . . . . .
C23 C 0.51899(15) 0.69125(11) 0.89781(9) 0.0213(2) Uani 1 1 d . . . . .
C24 C 0.65817(16) 0.62787(11) 0.94804(10) 0.0238(3) Uani 1 1 d . . . . .
C25 C 0.68474(17) 0.66137(12) 1.03411(10) 0.0281(3) Uani 1 1 d . . . . .
H25 H 0.777736 0.618702 1.068207 0.034 Uiso 1 1 calc R U . . .
C26 C 0.57742(18) 0.75393(13) 1.06712(10) 0.0296(3) Uani 1 1 d . . . . .
H26 H 0.584930 0.768963 1.130700 0.036 Uiso 1 1 calc R U . . .
C27 C 0.46528(16) 0.63761(10) 0.83342(9) 0.0213(2) Uani 1 1 d . . . . .
C28 C 0.29088(16) 0.65957(11) 0.81954(10) 0.0244(3) Uani 1 1 d . . . . .
C29 C 0.25970(18) 0.60965(12) 0.74998(12) 0.0301(3) Uani 1 1 d . . . . .
H29 H 0.143654 0.622243 0.741689 0.036 Uiso 1 1 calc R U . . .
C30 C 0.39314(19) 0.54092(12) 0.69097(12) 0.0316(3) Uani 1 1 d . . . . .
H30 H 0.369340 0.515833 0.637431 0.038 Uiso 1 1 calc R U . . .
C31 C 0.55836(18) 0.50964(11) 0.71026(11) 0.0275(3) Uani 1 1 d . . . . .
C32 C 0.59170(16) 0.55123(10) 0.78853(10) 0.0229(3) Uani 1 1 d . . . . .
C33 C 0.74974(16) 0.50204(11) 0.82725(10) 0.0253(3) Uani 1 1 d . . . . .
C34 C 0.77301(16) 0.53435(11) 0.90991(10) 0.0259(3) Uani 1 1 d . . . . .
H34 H 0.868261 0.493147 0.942428 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7071(2) 0.43437(13) 0.65064(12) 0.0341(3) Uani 1 1 d . . . . .
H35A H 0.782887 0.483961 0.593079 0.041 Uiso 1 1 calc R U . . .
H35B H 0.659238 0.393206 0.616253 0.041 Uiso 1 1 calc R U . . .
C36 C 0.81530(19) 0.34670(12) 0.72532(12) 0.0347(3) Uani 1 1 d . . . . .
H36A H 0.917513 0.304106 0.682637 0.042 Uiso 1 1 calc R U . . .
H36B H 0.744218 0.289936 0.776322 0.042 Uiso 1 1 calc R U . . .
C37 C 0.87804(18) 0.40468(12) 0.78797(11) 0.0314(3) Uani 1 1 d . . . . .
C38 C 0.13406(16) 0.72254(11) 0.88688(11) 0.0283(3) Uani 1 1 d . . . . .
H38A H 0.159780 0.717092 0.955383 0.042 Uiso 1 1 calc R U . . .
H38B H 0.032562 0.687032 0.900826 0.042 Uiso 1 1 calc R U . . .
H38C H 0.108555 0.804175 0.847912 0.042 Uiso 1 1 calc R U . . .
O1 O 0.20731(15) 0.85190(11) 0.41741(9) 0.0420(3) Uani 1 1 d . . . . .
O2 O 1.01998(15) 0.37117(11) 0.80999(11) 0.0466(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4179(17) . ?
C1 C6 1.4413(17) . ?
C1 C22 1.4481(17) . ?
C2 C3 1.4295(19) . ?
C2 C19 1.415(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.348(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.4352(18) . ?
C5 C6 1.4135(17) . ?
C5 C10 1.4235(19) . ?
C6 C7 1.4536(17) . ?
C7 C8 1.4249(17) . ?
C7 C11 1.4302(16) . ?
C8 C9 1.4407(17) . ?
C8 C14 1.4192(18) . ?
C9 C10 1.3632(19) . ?
C9 C17 1.4908(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3812(18) . ?
C11 C18 1.5088(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3953(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.3765(19) . ?
C14 C15 1.5110(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.524(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.504(2) . ?
C17 O1 1.2135(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.360(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.4306(19) . ?
C21 C22 1.4183(17) . ?
C21 C26 1.4188(19) . ?
C22 C23 1.4402(18) . ?
C23 C24 1.4149(17) . ?
C23 C27 1.4524(17) . ?
C24 C25 1.4303(18) . ?
C24 C34 1.4140(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.356(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.4300(17) . ?
C27 C32 1.4246(17) . ?
C28 C29 1.3778(19) . ?
C28 C38 1.5172(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(2) . ?
C31 C32 1.4212(18) . ?
C31 C35 1.5118(19) . ?
C32 C33 1.4411(17) . ?
C33 C34 1.3662(19) . ?
C33 C37 1.4956(18) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.514(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.517(2) . ?
C37 O2 1.2107(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 C1 C6 118.18(11) . . ?
C2 C1 C22 117.94(11) . . ?
C6 C1 C22 123.87(11) . . ?
C1 C2 C3 119.12(12) . . ?
C19 C2 C1 119.80(12) . . ?
C19 C2 C3 121.05(12) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.71(12) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.25(12) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.66(12) . . ?
C6 C5 C10 119.31(12) . . ?
C10 C5 C4 121.02(11) . . ?
C1 C6 C7 124.90(11) . . ?
C5 C6 C1 117.05(11) . . ?
C5 C6 C7 118.04(11) . . ?
C8 C7 C6 117.48(11) . . ?
C8 C7 C11 118.39(11) . . ?
C11 C7 C6 123.90(11) . . ?
C7 C8 C9 119.26(11) . . ?
C14 C8 C7 120.21(11) . . ?
C14 C8 C9 120.45(11) . . ?
C8 C9 C17 120.30(12) . . ?
C10 C9 C8 120.37(12) . . ?
C10 C9 C17 118.96(12) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.69(11) . . ?
C9 C10 H10 119.7 . . ?
C7 C11 C18 123.76(11) . . ?
C12 C11 C7 118.33(11) . . ?
C12 C11 C18 117.44(11) . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.22(12) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.57(12) . . ?
C14 C13 H13 119.7 . . ?
C8 C14 C15 119.25(12) . . ?
C13 C14 C8 118.81(12) . . ?
C13 C14 C15 121.93(12) . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C14 C15 C16 112.10(12) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 111.91(11) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C9 C17 C16 115.96(11) . . ?
O1 C17 C9 121.78(14) . . ?
O1 C17 C16 122.23(13) . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C19 H19 119.6 . . ?
C20 C19 C2 120.78(12) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.64(12) . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.31(12) . . ?
C22 C21 C26 119.51(12) . . ?
C26 C21 C20 121.16(12) . . ?
C21 C22 C1 117.73(11) . . ?
C21 C22 C23 117.92(11) . . ?
C23 C22 C1 124.32(11) . . ?
C22 C23 C27 124.64(11) . . ?
C24 C23 C22 117.38(11) . . ?
C24 C23 C27 117.98(11) . . ?
C23 C24 C25 119.80(12) . . ?
C34 C24 C23 119.40(11) . . ?
C34 C24 C25 120.78(11) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.10(12) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.86(12) . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C23 124.07(11) . . ?
C32 C27 C23 117.48(11) . . ?
C32 C27 C28 118.25(11) . . ?
C27 C28 C38 123.66(12) . . ?
C29 C28 C27 118.32(12) . . ?
C29 C28 C38 117.59(11) . . ?
C28 C29 H29 118.8 . . ?
C28 C29 C30 122.35(12) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.32(12) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 118.67(12) . . ?
C30 C31 C35 122.92(12) . . ?
C32 C31 C35 118.40(12) . . ?
C27 C32 C33 119.40(11) . . ?
C31 C32 C27 120.30(11) . . ?
C31 C32 C33 120.21(12) . . ?
C32 C33 C37 120.55(12) . . ?
C34 C33 C32 119.84(12) . . ?
C34 C33 C37 119.12(12) . . ?
C24 C34 H34 119.3 . . ?
C33 C34 C24 121.33(11) . . ?
C33 C34 H34 119.3 . . ?
C31 C35 H35A 109.3 . . ?
C31 C35 H35B 109.3 . . ?
C31 C35 C36 111.59(12) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.44(12) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C33 C37 C36 116.04(12) . . ?
O2 C37 C33 121.34(13) . . ?
O2 C37 C36 122.52(13) . . ?
C28 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
C28 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
C1 C2 C3 C4 3.46(19) . . . . ?
C1 C2 C19 C20 0.8(2) . . . . ?
C1 C6 C7 C8 155.62(11) . . . . ?
C1 C6 C7 C11 -30.04(18) . . . . ?
C1 C22 C23 C24 152.90(12) . . . . ?
C1 C22 C23 C27 -26.79(18) . . . . ?
C2 C1 C6 C5 -26.11(17) . . . . ?
C2 C1 C6 C7 153.27(12) . . . . ?
C2 C1 C22 C21 -23.24(17) . . . . ?
C2 C1 C22 C23 158.89(12) . . . . ?
C2 C3 C4 C5 -11.2(2) . . . . ?
C2 C19 C20 C21 -7.8(2) . . . . ?
C3 C2 C19 C20 178.82(13) . . . . ?
C3 C4 C5 C6 -0.23(19) . . . . ?
C3 C4 C5 C10 178.60(12) . . . . ?
C4 C5 C6 C1 18.77(17) . . . . ?
C4 C5 C6 C7 -160.65(11) . . . . ?
C4 C5 C10 C9 178.75(12) . . . . ?
C5 C6 C7 C8 -25.00(16) . . . . ?
C5 C6 C7 C11 149.34(12) . . . . ?
C6 C1 C2 C3 15.40(18) . . . . ?
C6 C1 C2 C19 -166.51(12) . . . . ?
C6 C1 C22 C21 158.14(12) . . . . ?
C6 C1 C22 C23 -19.73(19) . . . . ?
C6 C5 C10 C9 -2.42(19) . . . . ?
C6 C7 C8 C9 11.98(16) . . . . ?
C6 C7 C8 C14 -171.24(11) . . . . ?
C6 C7 C11 C12 176.22(11) . . . . ?
C6 C7 C11 C18 -11.88(18) . . . . ?
C7 C8 C9 C10 5.97(18) . . . . ?
C7 C8 C9 C17 178.91(11) . . . . ?
C7 C8 C14 C13 -8.15(18) . . . . ?
C7 C8 C14 C15 170.97(11) . . . . ?
C7 C11 C12 C13 -0.91(19) . . . . ?
C8 C7 C11 C12 -9.49(17) . . . . ?
C8 C7 C11 C18 162.41(11) . . . . ?
C8 C9 C10 C5 -11.06(19) . . . . ?
C8 C9 C17 C16 -18.05(17) . . . . ?
C8 C9 C17 O1 163.86(13) . . . . ?
C8 C14 C15 C16 36.96(17) . . . . ?
C9 C8 C14 C13 168.59(12) . . . . ?
C9 C8 C14 C15 -12.29(18) . . . . ?
C10 C5 C6 C1 -160.08(11) . . . . ?
C10 C5 C6 C7 20.50(17) . . . . ?
C10 C9 C17 C16 154.99(12) . . . . ?
C10 C9 C17 O1 -23.1(2) . . . . ?
C11 C7 C8 C9 -162.68(11) . . . . ?
C11 C7 C8 C14 14.10(17) . . . . ?
C11 C12 C13 C14 7.1(2) . . . . ?
C12 C13 C14 C8 -2.4(2) . . . . ?
C12 C13 C14 C15 178.47(12) . . . . ?
C13 C14 C15 C16 -143.95(13) . . . . ?
C14 C8 C9 C10 -170.80(12) . . . . ?
C14 C8 C9 C17 2.14(18) . . . . ?
C14 C15 C16 C17 -50.98(16) . . . . ?
C15 C16 C17 C9 42.35(16) . . . . ?
C15 C16 C17 O1 -139.56(14) . . . . ?
C17 C9 C10 C5 175.90(11) . . . . ?
C18 C11 C12 C13 -173.32(12) . . . . ?
C19 C2 C3 C4 -174.61(13) . . . . ?
C19 C20 C21 C22 -1.2(2) . . . . ?
C19 C20 C21 C26 177.23(13) . . . . ?
C20 C21 C22 C1 16.64(18) . . . . ?
C20 C21 C22 C23 -165.35(12) . . . . ?
C20 C21 C26 C25 -177.45(13) . . . . ?
C21 C22 C23 C24 -24.97(16) . . . . ?
C21 C22 C23 C27 155.35(12) . . . . ?
C22 C1 C2 C3 -163.30(12) . . . . ?
C22 C1 C2 C19 14.79(18) . . . . ?
C22 C1 C6 C5 152.51(12) . . . . ?
C22 C1 C6 C7 -28.11(19) . . . . ?
C22 C21 C26 C25 1.0(2) . . . . ?
C22 C23 C24 C25 17.30(17) . . . . ?
C22 C23 C24 C34 -160.58(11) . . . . ?
C22 C23 C27 C28 -30.44(18) . . . . ?
C22 C23 C27 C32 154.66(11) . . . . ?
C23 C24 C25 C26 -0.33(19) . . . . ?
C23 C24 C34 C33 -1.67(19) . . . . ?
C23 C27 C28 C29 175.28(12) . . . . ?
C23 C27 C28 C38 -12.44(19) . . . . ?
C23 C27 C32 C31 -169.19(11) . . . . ?
C23 C27 C32 C33 14.03(17) . . . . ?
C24 C23 C27 C28 149.88(12) . . . . ?
C24 C23 C27 C32 -25.02(16) . . . . ?
C24 C25 C26 C21 -9.1(2) . . . . ?
C25 C24 C34 C33 -179.53(12) . . . . ?
C26 C21 C22 C1 -161.81(12) . . . . ?
C26 C21 C22 C23 16.20(18) . . . . ?
C27 C23 C24 C25 -162.99(11) . . . . ?
C27 C23 C24 C34 19.13(17) . . . . ?
C27 C28 C29 C30 -1.56(19) . . . . ?
C27 C32 C33 C34 3.20(18) . . . . ?
C27 C32 C33 C37 175.10(12) . . . . ?
C28 C27 C32 C31 15.61(17) . . . . ?
C28 C27 C32 C33 -161.17(11) . . . . ?
C28 C29 C30 C31 7.7(2) . . . . ?
C29 C30 C31 C32 -1.9(2) . . . . ?
C29 C30 C31 C35 179.10(13) . . . . ?
C30 C31 C32 C27 -9.73(19) . . . . ?
C30 C31 C32 C33 167.02(13) . . . . ?
C30 C31 C35 C36 -138.90(14) . . . . ?
C31 C32 C33 C34 -173.59(12) . . . . ?
C31 C32 C33 C37 -1.68(19) . . . . ?
C31 C35 C36 C37 -53.72(16) . . . . ?
C32 C27 C28 C29 -9.85(17) . . . . ?
C32 C27 C28 C38 162.42(11) . . . . ?
C32 C31 C35 C36 42.06(17) . . . . ?
C32 C33 C34 C24 -9.73(19) . . . . ?
C32 C33 C37 C36 -12.04(18) . . . . ?
C32 C33 C37 O2 171.49(14) . . . . ?
C34 C24 C25 C26 177.53(12) . . . . ?
C34 C33 C37 C36 159.92(12) . . . . ?
C34 C33 C37 O2 -16.5(2) . . . . ?
C35 C31 C32 C27 169.35(11) . . . . ?
C35 C31 C32 C33 -13.90(18) . . . . ?
C35 C36 C37 C33 39.69(17) . . . . ?
C35 C36 C37 O2 -143.89(15) . . . . ?
C37 C33 C34 C24 178.25(12) . . . . ?
C38 C28 C29 C30 -174.31(12) . . . . ?


####################################################################### 
# 
# 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_cavl0911
_database_code_depnum_ccdc_archive 'CCDC 2233870'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;

_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H66, 2(C6 H6)'
_chemical_formula_sum            'C78 H78'
_chemical_formula_weight         1015.40
_chemical_absolute_configuration .
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   18.35075(14)
_cell_length_b                   9.98785(8)
_cell_length_c                   16.08593(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.0918(7)
_cell_angle_gamma                90
_cell_volume                     2947.77(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32330
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      76.3160
_cell_measurement_theta_min      2.3880
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1092
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0299
1 0 0 0.0309
-2 -5 2 0.0615
2 5 0 0.0708
1 0 5 0.0811
-2 -2 -5 0.0888
-4 0 5 0.0597
5 -1 -5 0.0863
2 -2 -5 0.0770
-4 2 -9 0.1011

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06

_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54916
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.484
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -20.50   0.90    2.50    --  -42.36 -37.00  30.00  105
  2  ω    -87.00  -6.00   0.90    2.50    --  -42.36 125.00-150.00   90
  3  ω    -87.00  -6.00   0.90    2.50    --  -42.36 125.00  30.00   90
  4  ω    -65.00  30.40   0.90    2.50    --  -42.36  37.00-150.00  106
  5  ω     20.00 114.50   0.90    2.50    --   42.36  37.00 -60.00  105
  6  ω     27.00  96.30   0.90    2.50    --   42.36-125.00-120.00   77
  7  ω     24.00 177.00   0.90   10.00    --  111.00   0.00  90.00  170
  8  ω     87.00 177.00   0.90   10.00    --  111.00  45.00 120.00  100
  9  ω     41.00 138.20   0.90   10.00    --  111.00 -61.00-180.00  108
 10  ω    103.00 177.70   0.90   10.00    --  111.00  77.00 -90.00   83
 11  ω     87.00 177.00   0.90   10.00    --  111.00  45.00-120.00  100
 12  ω     36.00 108.00   0.90   10.00    --  111.00-111.00  60.00   80
 13  ω     87.00 177.00   0.90   10.00    --  111.00  45.00 -60.00  100
 14  ω     36.00 108.00   0.90   10.00    --  111.00-111.00  90.00   80
 15  ω     61.00 144.70   0.90   10.00    --  111.00 178.00 -90.00   93
 16  ω     36.00 108.00   0.90   10.00    --  111.00-111.00 150.00   80
 17  ω     36.00 108.00   0.90   10.00    --  111.00-111.00 120.00   80
 18  ω     83.00 177.50   0.90   10.00    --  111.00  61.00 -60.00  105
 19  ω     83.00 177.50   0.90   10.00    --  111.00  61.00 150.00  105
 20  ω     30.00 106.50   0.90   10.00    --  111.00 -94.00-180.00   85
 21  ω     87.00 177.00   0.90   10.00    --  111.00  45.00  90.00  100
 22  ω    104.00 177.80   0.90   10.00    --  111.00 111.00-150.00   82
 23  ω     83.00 177.50   0.90   10.00    --  111.00  61.00 120.00  105
 24  ω     30.00 106.50   0.90   10.00    --  111.00 -94.00 150.00   85
 25  ω     40.00 134.50   0.90   10.00    --  111.00 -45.00-120.00  105
 26  ω     87.00 177.00   0.90   10.00    --  111.00  45.00-180.00  100
 27  ω    104.00 177.80   0.90   10.00    --  111.00 111.00-120.00   82
 28  ω     87.00 177.00   0.90   10.00    --  111.00  45.00 -90.00  100
 29  ω    104.00 177.80   0.90   10.00    --  111.00 111.00-180.00   82
 30  ω   -113.00 -16.70   0.90    2.50    --  -42.36 -57.00-150.00  107
 31  ω    -87.00  -6.00   0.90    2.50    --  -42.36 125.00 -60.00   90
 32  ω   -113.00 -16.70   0.90    2.50    --  -42.36 -57.00 150.00  107
 33  ω     16.00 112.30   0.90    2.50    --   42.36  57.00-180.00  107
 34  ω     16.00 112.30   0.90    2.50    --   42.36  57.00  90.00  107
 35  ω     16.00 112.30   0.90    2.50    --   42.36  57.00   0.00  107
 36  ω     83.00 177.50   0.90   10.00    --  111.00  61.00   0.00  105
 37  ω     83.00 129.80   0.90   10.00    --  111.00  61.00  30.00   52
 38  ω     30.00 106.50   0.90   10.00    --  111.00 -94.00 -90.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0791070000
_diffrn_orient_matrix_UB_12      0.0455785000
_diffrn_orient_matrix_UB_13      0.0136066000
_diffrn_orient_matrix_UB_21      -0.0137327000
_diffrn_orient_matrix_UB_22      -0.1261892000
_diffrn_orient_matrix_UB_23      0.0525990000
_diffrn_orient_matrix_UB_31      0.0247133000
_diffrn_orient_matrix_UB_32      0.0761544000
_diffrn_orient_matrix_UB_33      0.0788116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.918
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                10780
_reflns_number_total             11491

_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;

;
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         11491
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0865
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1886P)²+0.7207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2284
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C44(H44A,H44B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C8(H8), C16(H16), C17(H17), C19(H19), C20(H20),
 C23(H23), C25(H25), C27(H27), C37(H37), C38(H38), C46(H46), C47(H47), C49(H49),
  C50(H50), C53(H53), C55(H55), C57(H57), C67(H67), C68(H68), C69(H69),
 C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77),
  C78(H78)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C58(H58A,
 H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.5101(3) -1.1192(4) -0.2428(3) 0.0334(9) Uani 1 1 d . . . . .
H1 H -0.527959 -1.202093 -0.222505 0.040 Uiso 1 1 calc R U . . .
C2 C -0.4539(2) -1.0580(4) -0.2029(3) 0.0323(9) Uani 1 1 d . . . . .
H2 H -0.428586 -1.103387 -0.159277 0.039 Uiso 1 1 calc R U . . .
C3 C -0.4320(2) -0.9250(4) -0.2258(2) 0.0276(8) Uani 1 1 d . . . . .
C4 C -0.4688(2) -0.8576(4) -0.2925(2) 0.0251(7) Uani 1 1 d . . . . .
C5 C -0.5147(2) -0.9379(4) -0.3477(2) 0.0232(7) Uani 1 1 d . . . . .
C6 C -0.5430(2) -1.0603(4) -0.3154(3) 0.0280(8) Uani 1 1 d . . . . .
C7 C -0.6013(2) -1.1245(4) -0.3576(3) 0.0315(9) Uani 1 1 d . . . . .
H7 H -0.620613 -1.205693 -0.336526 0.038 Uiso 1 1 calc R U . . .
C8 C -0.6302(2) -1.0692(4) -0.4292(3) 0.0296(8) Uani 1 1 d . . . . .
H8 H -0.674345 -1.103838 -0.452352 0.036 Uiso 1 1 calc R U . . .
C9 C -0.5952(2) -0.9624(4) -0.4683(2) 0.0241(7) Uani 1 1 d . . . . .
C10 C -0.53287(19) -0.9063(3) -0.4319(2) 0.0208(7) Uani 1 1 d . . . . .
C11 C -0.4887(2) -0.8138(3) -0.4836(2) 0.0201(7) Uani 1 1 d . . . . .
C12 C -0.52771(19) -0.7368(3) -0.5442(2) 0.0174(7) Uani 1 1 d . . . . .
C13 C -0.60018(19) -0.7679(4) -0.5687(2) 0.0193(7) Uani 1 1 d . . . . .
C14 C -0.6231(2) -0.9119(4) -0.5501(3) 0.0248(7) Uani 1 1 d . . . . .
H14A H -0.676999 -0.916919 -0.551174 0.030 Uiso 1 1 calc R U . . .
H14B H -0.605122 -0.971007 -0.594674 0.030 Uiso 1 1 calc R U . . .
C15 C -0.4135(2) -0.8046(4) -0.4776(2) 0.0219(7) Uani 1 1 d . . . . .
C16 C -0.3793(2) -0.6972(4) -0.5203(2) 0.0249(7) Uani 1 1 d . . . . .
H16 H -0.327782 -0.688575 -0.515829 0.030 Uiso 1 1 calc R U . . .
C17 C -0.4173(2) -0.6061(4) -0.5672(2) 0.0260(8) Uani 1 1 d . . . . .
H17 H -0.393212 -0.529877 -0.588843 0.031 Uiso 1 1 calc R U . . .
C18 C -0.4929(2) -0.6254(4) -0.5837(2) 0.0221(7) Uani 1 1 d . . . . .
C19 C -0.5343(2) -0.5436(4) -0.6375(2) 0.0246(7) Uani 1 1 d . . . . .
H19 H -0.511959 -0.469308 -0.663668 0.029 Uiso 1 1 calc R U . . .
C20 C -0.6069(2) -0.5697(4) -0.6529(2) 0.0268(8) Uani 1 1 d . . . . .
H20 H -0.634675 -0.510493 -0.687159 0.032 Uiso 1 1 calc R U . . .
C21 C -0.6410(2) -0.6843(4) -0.6182(2) 0.0243(7) Uani 1 1 d . . . . .
C22 C -0.7201(2) -0.7067(4) -0.6346(3) 0.0251(7) Uani 1 1 d . . . . .
C23 C -0.7659(2) -0.7281(4) -0.5667(3) 0.0248(7) Uani 1 1 d . . . . .
H23 H -0.745224 -0.730469 -0.512065 0.030 Uiso 1 1 calc R U . . .
C24 C -0.8406(2) -0.7458(3) -0.5776(3) 0.0213(7) Uani 1 1 d . . . . .
C25 C -0.86882(19) -0.7457(3) -0.6590(3) 0.0215(7) Uani 1 1 d . . . . .
H25 H -0.919681 -0.759059 -0.667464 0.026 Uiso 1 1 calc R U . . .
C26 C -0.8252(2) -0.7269(4) -0.7286(3) 0.0287(8) Uani 1 1 d . . . . .
C27 C -0.7506(2) -0.7047(4) -0.7146(3) 0.0288(8) Uani 1 1 d . . . . .
H27 H -0.720218 -0.687947 -0.760601 0.035 Uiso 1 1 calc R U . . .
C28 C -0.3650(2) -0.9036(4) -0.4324(3) 0.0277(8) Uani 1 1 d . . . . .
H28A H -0.348370 -0.864990 -0.379345 0.042 Uiso 1 1 calc R U . . .
H28B H -0.322813 -0.924198 -0.466519 0.042 Uiso 1 1 calc R U . . .
H28C H -0.392420 -0.985938 -0.421938 0.042 Uiso 1 1 calc R U . . .
C29 C -0.8924(2) -0.7586(4) -0.5039(3) 0.0289(9) Uani 1 1 d . . . . .
C30 C -0.8513(3) -0.7565(6) -0.4203(3) 0.0453(12) Uani 1 1 d . . . . .
H30A H -0.886080 -0.764457 -0.375134 0.068 Uiso 1 1 calc R U . . .
H30B H -0.824423 -0.672140 -0.414612 0.068 Uiso 1 1 calc R U . . .
H30C H -0.816987 -0.831698 -0.417721 0.068 Uiso 1 1 calc R U . . .
C31 C -0.9347(3) -0.8915(5) -0.5113(4) 0.0463(12) Uani 1 1 d . . . . .
H31A H -0.900350 -0.966594 -0.509191 0.070 Uiso 1 1 calc R U . . .
H31B H -0.962099 -0.893486 -0.564167 0.070 Uiso 1 1 calc R U . . .
H31C H -0.968629 -0.899008 -0.465161 0.070 Uiso 1 1 calc R U . . .
C32 C -0.9464(3) -0.6414(6) -0.5061(4) 0.0467(12) Uani 1 1 d . . . . .
H32A H -0.972003 -0.639661 -0.560060 0.070 Uiso 1 1 calc R U . . .
H32B H -0.919813 -0.557200 -0.497831 0.070 Uiso 1 1 calc R U . . .
H32C H -0.981746 -0.652555 -0.461733 0.070 Uiso 1 1 calc R U . . .
C33 C -0.8609(2) -0.7245(6) -0.8154(3) 0.0402(11) Uani 1 1 d . . . . .
C34 C -0.9072(4) -0.8532(8) -0.8291(5) 0.0678(19) Uani 1 1 d . . . . .
H34A H -0.929886 -0.851081 -0.884715 0.102 Uiso 1 1 calc R U . . .
H34B H -0.945192 -0.857455 -0.787185 0.102 Uiso 1 1 calc R U . . .
H34C H -0.875702 -0.932102 -0.823978 0.102 Uiso 1 1 calc R U . . .
C35 C -0.9148(4) -0.6059(8) -0.8183(4) 0.0600(16) Uani 1 1 d . . . . .
H35A H -0.951951 -0.618694 -0.775990 0.090 Uiso 1 1 calc R U . . .
H35B H -0.938386 -0.601425 -0.873384 0.090 Uiso 1 1 calc R U . . .
H35C H -0.888405 -0.522320 -0.807219 0.090 Uiso 1 1 calc R U . . .
C36 C -0.8067(4) -0.7049(14) -0.8837(4) 0.098(4) Uani 1 1 d . . . . .
H36A H -0.832807 -0.685790 -0.936095 0.148 Uiso 1 1 calc R U . . .
H36B H -0.777596 -0.786410 -0.889852 0.148 Uiso 1 1 calc R U . . .
H36C H -0.774507 -0.629631 -0.869559 0.148 Uiso 1 1 calc R U . . .
C37 C -0.3759(2) -0.8597(4) -0.1818(3) 0.0321(9) Uani 1 1 d . . . . .
H37 H -0.352358 -0.902868 -0.136028 0.039 Uiso 1 1 calc R U . . .
C38 C -0.3549(2) -0.7348(4) -0.2045(3) 0.0275(8) Uani 1 1 d . . . . .
H38 H -0.311270 -0.697769 -0.181560 0.033 Uiso 1 1 calc R U . . .
C39 C -0.3975(2) -0.6589(4) -0.2620(2) 0.0242(7) Uani 1 1 d . . . . .
C40 C -0.4597(2) -0.7165(4) -0.3002(2) 0.0231(7) Uani 1 1 d . . . . .
C41 C -0.51183(19) -0.6229(4) -0.3417(2) 0.0220(7) Uani 1 1 d . . . . .
C42 C -0.4828(2) -0.5034(4) -0.3783(2) 0.0242(7) Uani 1 1 d . . . . .
C43 C -0.41154(19) -0.4581(4) -0.3571(2) 0.0228(7) Uani 1 1 d . . . . .
C44 C -0.3747(2) -0.5191(4) -0.2816(2) 0.0269(8) Uani 1 1 d . . . . .
H44A H -0.321366 -0.518419 -0.289963 0.032 Uiso 1 1 calc R U . . .
H44B H -0.384603 -0.461771 -0.232902 0.032 Uiso 1 1 calc R U . . .
C45 C -0.5873(2) -0.6429(4) -0.3431(2) 0.0245(7) Uani 1 1 d . . . . .
C46 C -0.6305(2) -0.5569(4) -0.3936(3) 0.0294(8) Uani 1 1 d . . . . .
H46 H -0.681796 -0.570313 -0.395035 0.035 Uiso 1 1 calc R U . . .
C47 C -0.6025(2) -0.4557(4) -0.4404(3) 0.0290(8) Uani 1 1 d . . . . .
H47 H -0.633123 -0.406357 -0.477540 0.035 Uiso 1 1 calc R U . . .
C48 C -0.5271(2) -0.4251(4) -0.4326(2) 0.0244(7) Uani 1 1 d . . . . .
C49 C -0.4951(2) -0.3179(4) -0.4763(3) 0.0277(8) Uani 1 1 d . . . . .
H49 H -0.523529 -0.267806 -0.515230 0.033 Uiso 1 1 calc R U . . .
C50 C -0.4229(2) -0.2859(4) -0.4628(3) 0.0301(8) Uani 1 1 d . . . . .
H50 H -0.400690 -0.219872 -0.496447 0.036 Uiso 1 1 calc R U . . .
C51 C -0.3816(2) -0.3500(4) -0.3997(2) 0.0251(7) Uani 1 1 d . . . . .
C52 C -0.3053(2) -0.3039(4) -0.3833(3) 0.0268(8) Uani 1 1 d . . . . .
C53 C -0.2568(2) -0.2944(4) -0.4494(3) 0.0286(8) Uani 1 1 d . . . . .
H53 H -0.273914 -0.313859 -0.504218 0.034 Uiso 1 1 calc R U . . .
C54 C -0.1847(2) -0.2574(3) -0.4372(3) 0.0234(8) Uani 1 1 d . . . . .
C55 C -0.1604(2) -0.2362(4) -0.3550(3) 0.0256(8) Uani 1 1 d . . . . .
H55 H -0.110154 -0.218254 -0.344974 0.031 Uiso 1 1 calc R U . . .
C56 C -0.2069(2) -0.2404(4) -0.2875(3) 0.0237(8) Uani 1 1 d . . . . .
C57 C -0.2803(2) -0.2701(4) -0.3040(3) 0.0278(8) Uani 1 1 d . . . . .
H57 H -0.313850 -0.267024 -0.259862 0.033 Uiso 1 1 calc R U . . .
C58 C -0.6270(2) -0.7445(4) -0.2905(3) 0.0259(8) Uani 1 1 d . . . . .
H58A H -0.596233 -0.769145 -0.242424 0.039 Uiso 1 1 calc R U . . .
H58B H -0.637613 -0.824551 -0.323863 0.039 Uiso 1 1 calc R U . . .
H58C H -0.672661 -0.705583 -0.271304 0.039 Uiso 1 1 calc R U . . .
C59 C -0.1303(2) -0.2535(4) -0.5094(3) 0.0261(8) Uani 1 1 d . . . . .
C60 C -0.1687(2) -0.2620(5) -0.5940(3) 0.0331(9) Uani 1 1 d . . . . .
H60A H -0.202756 -0.186925 -0.600297 0.050 Uiso 1 1 calc R U . . .
H60B H -0.195560 -0.346577 -0.598227 0.050 Uiso 1 1 calc R U . . .
H60C H -0.132468 -0.257854 -0.637895 0.050 Uiso 1 1 calc R U . . .
C61 C -0.0873(3) -0.1228(6) -0.5056(3) 0.0482(13) Uani 1 1 d . . . . .
H61A H -0.055248 -0.122945 -0.456151 0.072 Uiso 1 1 calc R U . . .
H61B H -0.121190 -0.047157 -0.502598 0.072 Uiso 1 1 calc R U . . .
H61C H -0.057894 -0.114317 -0.555505 0.072 Uiso 1 1 calc R U . . .
C62 C -0.0782(3) -0.3729(6) -0.5007(4) 0.0477(12) Uani 1 1 d . . . . .
H62A H -0.106398 -0.456072 -0.498699 0.071 Uiso 1 1 calc R U . . .
H62B H -0.048967 -0.363536 -0.449436 0.071 Uiso 1 1 calc R U . . .
H62C H -0.045894 -0.375231 -0.548528 0.071 Uiso 1 1 calc R U . . .
C63 C -0.1818(2) -0.2174(5) -0.1972(3) 0.0354(9) Uani 1 1 d . . . . .
C64 C -0.2265(3) -0.1059(6) -0.1585(4) 0.0494(12) Uani 1 1 d . . . . .
H64A H -0.277942 -0.132026 -0.158263 0.074 Uiso 1 1 calc R U . . .
H64B H -0.221027 -0.023703 -0.191080 0.074 Uiso 1 1 calc R U . . .
H64C H -0.209177 -0.090243 -0.101336 0.074 Uiso 1 1 calc R U . . .
C65 C -0.1942(4) -0.3476(6) -0.1480(3) 0.0509(13) Uani 1 1 d . . . . .
H65A H -0.160683 -0.416888 -0.167325 0.076 Uiso 1 1 calc R U . . .
H65B H -0.244561 -0.377761 -0.156711 0.076 Uiso 1 1 calc R U . . .
H65C H -0.185129 -0.330958 -0.088651 0.076 Uiso 1 1 calc R U . . .
C66 C -0.1012(3) -0.1800(7) -0.1898(4) 0.0505(13) Uani 1 1 d . . . . .
H66A H -0.092608 -0.096799 -0.220312 0.076 Uiso 1 1 calc R U . . .
H66B H -0.071636 -0.251953 -0.213167 0.076 Uiso 1 1 calc R U . . .
H66C H -0.087748 -0.167348 -0.131054 0.076 Uiso 1 1 calc R U . . .
C67 C -0.8313(5) -0.6270(6) -0.1283(5) 0.0677(19) Uani 1 1 d . . . . .
H67 H -0.840088 -0.533973 -0.121439 0.081 Uiso 1 1 calc R U . . .
C68 C -0.8878(4) -0.7119(11) -0.1496(6) 0.078(2) Uani 1 1 d . . . . .
H68 H -0.935826 -0.677903 -0.156792 0.094 Uiso 1 1 calc R U . . .
C69 C -0.8745(7) -0.8426(12) -0.1601(7) 0.102(4) Uani 1 1 d . . . . .
H69 H -0.913126 -0.901565 -0.175455 0.122 Uiso 1 1 calc R U . . .
C70 C -0.8062(7) -0.8906(7) -0.1488(6) 0.088(3) Uani 1 1 d . . . . .
H70 H -0.797023 -0.983427 -0.156112 0.106 Uiso 1 1 calc R U . . .
C71 C -0.7511(4) -0.8084(8) -0.1272(5) 0.0660(19) Uani 1 1 d . . . . .
H71 H -0.703516 -0.843965 -0.119035 0.079 Uiso 1 1 calc R U . . .
C72 C -0.7622(4) -0.6778(7) -0.1171(4) 0.0572(15) Uani 1 1 d . . . . .
H72 H -0.722831 -0.620265 -0.102382 0.069 Uiso 1 1 calc R U . . .
C73 C -0.1962(4) -0.7206(8) -0.3531(6) 0.0686(18) Uani 1 1 d . . . . .
H73 H -0.246334 -0.718779 -0.368728 0.082 Uiso 1 1 calc R U . . .
C74 C -0.1614(6) -0.8388(8) -0.3494(6) 0.082(2) Uani 1 1 d . . . . .
H74 H -0.186896 -0.919095 -0.362458 0.099 Uiso 1 1 calc R U . . .
C75 C -0.0882(7) -0.8433(10) -0.3266(6) 0.096(4) Uani 1 1 d . . . . .
H75 H -0.062581 -0.925842 -0.325000 0.116 Uiso 1 1 calc R U . . .
C76 C -0.0536(4) -0.7248(12) -0.3063(5) 0.082(3) Uani 1 1 d . . . . .
H76 H -0.003875 -0.725913 -0.288832 0.099 Uiso 1 1 calc R U . . .
C77 C -0.0902(4) -0.6059(9) -0.3111(5) 0.0682(19) Uani 1 1 d . . . . .
H77 H -0.065680 -0.524675 -0.297629 0.082 Uiso 1 1 calc R U . . .
C78 C -0.1618(3) -0.6038(6) -0.3351(4) 0.0556(14) Uani 1 1 d . . . . .
H78 H -0.187388 -0.521252 -0.339200 0.067 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
C1 H1 0.9500 . ?
C1 C2 1.350(6) . ?
C1 C6 1.431(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.438(6) . ?
C3 C4 1.426(5) . ?
C3 C37 1.400(6) . ?
C4 C5 1.454(5) . ?
C4 C40 1.425(6) . ?
C5 C6 1.430(5) . ?
C5 C10 1.424(5) . ?
C6 C7 1.410(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(5) . ?
C9 C10 1.393(5) . ?
C9 C14 1.492(5) . ?
C10 C11 1.492(5) . ?
C11 C12 1.423(5) . ?
C11 C15 1.385(5) . ?
C12 C13 1.414(5) . ?
C12 C18 1.437(5) . ?
C13 C14 1.529(5) . ?
C13 C21 1.367(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.426(5) . ?
C15 C28 1.507(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.421(5) . ?
C18 C19 1.403(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.424(5) . ?
C21 C22 1.487(5) . ?
C22 C23 1.407(5) . ?
C22 C27 1.394(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(5) . ?
C24 C25 1.399(6) . ?
C24 C29 1.539(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(6) . ?
C26 C27 1.400(6) . ?
C26 C33 1.532(6) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.529(7) . ?
C29 C31 1.541(6) . ?
C29 C32 1.533(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.554(9) . ?
C33 C35 1.544(8) . ?
C33 C36 1.508(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.357(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.420(5) . ?
C39 C40 1.408(5) . ?
C39 C44 1.493(5) . ?
C40 C41 1.487(5) . ?
C41 C42 1.438(5) . ?
C41 C45 1.399(5) . ?
C42 C43 1.419(5) . ?
C42 C48 1.417(5) . ?
C43 C44 1.508(5) . ?
C43 C51 1.397(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.415(6) . ?
C45 C58 1.516(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.366(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.420(5) . ?
C48 C49 1.415(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.410(6) . ?
C51 C52 1.492(5) . ?
C52 C53 1.403(6) . ?
C52 C57 1.389(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(6) . ?
C54 C55 1.402(6) . ?
C54 C59 1.546(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.396(6) . ?
C56 C57 1.399(5) . ?
C56 C63 1.532(6) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.522(6) . ?
C59 C61 1.527(6) . ?
C59 C62 1.533(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.523(7) . ?
C63 C65 1.541(8) . ?
C63 C66 1.528(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 0.9500 . ?
C67 C68 1.376(13) . ?
C67 C72 1.374(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.340(16) . ?
C69 H69 0.9500 . ?
C69 C70 1.352(16) . ?
C70 H70 0.9500 . ?
C70 C71 1.342(13) . ?
C71 H71 0.9500 . ?
C71 C72 1.331(11) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.343(12) . ?
C73 C78 1.354(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.386(15) . ?
C75 H75 0.9500 . ?
C75 C76 1.380(15) . ?
C76 H76 0.9500 . ?
C76 C77 1.365(13) . ?
C77 H77 0.9500 . ?
C77 C78 1.364(9) . ?
C78 H78 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.5(4) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.9(4) . . ?
C37 C3 C2 120.6(4) . . ?
C37 C3 C4 119.5(4) . . ?
C3 C4 C5 117.4(4) . . ?
C40 C4 C3 118.5(3) . . ?
C40 C4 C5 124.1(3) . . ?
C6 C5 C4 117.4(3) . . ?
C10 C5 C4 125.5(3) . . ?
C10 C5 C6 117.1(3) . . ?
C5 C6 C1 119.9(4) . . ?
C7 C6 C1 120.6(4) . . ?
C7 C6 C5 119.4(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C14 120.1(3) . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 C14 120.0(3) . . ?
C5 C10 C11 123.2(3) . . ?
C9 C10 C5 119.0(3) . . ?
C9 C10 C11 117.7(3) . . ?
C12 C11 C10 116.4(3) . . ?
C15 C11 C10 123.5(3) . . ?
C15 C11 C12 120.0(3) . . ?
C11 C12 C18 120.0(3) . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 C18 118.0(3) . . ?
C12 C13 C14 114.4(3) . . ?
C21 C13 C12 122.0(3) . . ?
C21 C13 C14 122.5(3) . . ?
C9 C14 C13 113.5(3) . . ?
C9 C14 H14A 108.9 . . ?
C9 C14 H14B 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C11 C15 C16 117.6(3) . . ?
C11 C15 C28 124.7(3) . . ?
C16 C15 C28 117.7(3) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.8(3) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C12 117.5(3) . . ?
C19 C18 C12 118.9(3) . . ?
C19 C18 C17 123.5(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C13 C21 C20 118.6(3) . . ?
C13 C21 C22 122.3(3) . . ?
C20 C21 C22 119.1(3) . . ?
C23 C22 C21 118.7(3) . . ?
C27 C22 C21 122.4(4) . . ?
C27 C22 C23 118.9(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 117.7(3) . . ?
C23 C24 C29 122.4(4) . . ?
C25 C24 C29 119.9(3) . . ?
C24 C25 H25 118.6 . . ?
C24 C25 C26 122.7(3) . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C33 119.3(4) . . ?
C27 C26 C25 117.7(4) . . ?
C27 C26 C33 122.9(4) . . ?
C22 C27 C26 121.4(4) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C15 C28 H28A 109.5 . . ?
C15 C28 H28B 109.5 . . ?
C15 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 C31 109.3(4) . . ?
C30 C29 C24 112.0(4) . . ?
C30 C29 C31 108.6(4) . . ?
C30 C29 C32 108.5(4) . . ?
C32 C29 C24 109.1(3) . . ?
C32 C29 C31 109.4(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 C34 109.8(5) . . ?
C26 C33 C35 107.5(4) . . ?
C35 C33 C34 106.3(5) . . ?
C36 C33 C26 113.0(4) . . ?
C36 C33 C34 111.8(7) . . ?
C36 C33 C35 108.1(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3 C37 H37 119.9 . . ?
C38 C37 C3 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.7(4) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C44 118.9(3) . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 C44 121.2(3) . . ?
C4 C40 C41 125.8(3) . . ?
C39 C40 C4 117.5(3) . . ?
C39 C40 C41 116.6(3) . . ?
C42 C41 C40 117.8(3) . . ?
C45 C41 C40 123.1(3) . . ?
C45 C41 C42 119.1(3) . . ?
C43 C42 C41 120.8(3) . . ?
C48 C42 C41 119.8(3) . . ?
C48 C42 C43 119.2(3) . . ?
C42 C43 C44 117.5(3) . . ?
C51 C43 C42 119.8(3) . . ?
C51 C43 C44 122.2(3) . . ?
C39 C44 C43 115.1(3) . . ?
C39 C44 H44A 108.5 . . ?
C39 C44 H44B 108.5 . . ?
C43 C44 H44A 108.5 . . ?
C43 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C41 C45 C46 117.8(4) . . ?
C41 C45 C58 124.9(4) . . ?
C46 C45 C58 117.1(3) . . ?
C45 C46 H46 118.2 . . ?
C47 C46 C45 123.5(3) . . ?
C47 C46 H46 118.2 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.1(4) . . ?
C48 C47 H47 120.4 . . ?
C42 C48 C47 118.8(4) . . ?
C49 C48 C42 119.0(3) . . ?
C49 C48 C47 122.2(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.8(4) . . ?
C51 C50 H50 119.6 . . ?
C43 C51 C50 119.5(3) . . ?
C43 C51 C52 121.9(4) . . ?
C50 C51 C52 118.5(3) . . ?
C53 C52 C51 119.6(4) . . ?
C57 C52 C51 122.0(4) . . ?
C57 C52 C53 118.4(4) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 C52 121.9(4) . . ?
C54 C53 H53 119.0 . . ?
C53 C54 C55 117.4(4) . . ?
C53 C54 C59 121.9(4) . . ?
C55 C54 C59 120.4(3) . . ?
C54 C55 H55 118.6 . . ?
C56 C55 C54 122.8(4) . . ?
C56 C55 H55 118.6 . . ?
C55 C56 C57 117.3(4) . . ?
C55 C56 C63 123.8(4) . . ?
C57 C56 C63 118.9(4) . . ?
C52 C57 C56 121.8(4) . . ?
C52 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C45 C58 H58A 109.5 . . ?
C45 C58 H58B 109.5 . . ?
C45 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C54 112.1(3) . . ?
C60 C59 C61 108.3(4) . . ?
C60 C59 C62 108.4(4) . . ?
C61 C59 C54 109.4(4) . . ?
C61 C59 C62 109.9(4) . . ?
C62 C59 C54 108.8(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C56 C63 C65 108.4(4) . . ?
C64 C63 C56 110.0(4) . . ?
C64 C63 C65 108.8(5) . . ?
C64 C63 C66 108.5(4) . . ?
C66 C63 C56 112.6(4) . . ?
C66 C63 C65 108.5(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 H67 120.2 . . ?
C72 C67 H67 120.2 . . ?
C72 C67 C68 119.6(6) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.6(7) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 119.9(7) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 119.7 . . ?
C71 C70 C69 120.7(7) . . ?
C71 C70 H70 119.7 . . ?
C70 C71 H71 119.5 . . ?
C72 C71 C70 121.0(7) . . ?
C72 C71 H71 119.5 . . ?
C67 C72 H72 120.4 . . ?
C71 C72 C67 119.3(6) . . ?
C71 C72 H72 120.4 . . ?
C74 C73 H73 119.0 . . ?
C74 C73 C78 122.0(8) . . ?
C78 C73 H73 119.0 . . ?
C73 C74 H74 120.1 . . ?
C73 C74 C75 119.8(8) . . ?
C75 C74 H74 120.1 . . ?
C74 C75 H75 120.8 . . ?
C76 C75 C74 118.3(7) . . ?
C76 C75 H75 120.8 . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.6(7) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0(7) . . ?
C78 C77 H77 120.0 . . ?
C73 C78 C77 119.3(7) . . ?
C73 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?

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
C1 C2 C3 C4 -1.4(6) . . . . ?
C1 C2 C3 C37 177.1(4) . . . . ?
C1 C6 C7 C8 -177.3(4) . . . . ?
C2 C1 C6 C5 2.1(6) . . . . ?
C2 C1 C6 C7 179.5(4) . . . . ?
C2 C3 C4 C5 -14.8(5) . . . . ?
C2 C3 C4 C40 163.9(4) . . . . ?
C2 C3 C37 C38 179.2(4) . . . . ?
C3 C4 C5 C6 24.2(5) . . . . ?
C3 C4 C5 C10 -154.5(4) . . . . ?
C3 C4 C40 C39 21.8(5) . . . . ?
C3 C4 C40 C41 -155.2(4) . . . . ?
C3 C37 C38 C39 11.8(7) . . . . ?
C4 C3 C37 C38 -2.3(6) . . . . ?
C4 C5 C6 C1 -18.3(5) . . . . ?
C4 C5 C6 C7 164.3(4) . . . . ?
C4 C5 C10 C9 -157.8(4) . . . . ?
C4 C5 C10 C11 21.4(6) . . . . ?
C4 C40 C41 C42 -151.2(4) . . . . ?
C4 C40 C41 C45 31.9(6) . . . . ?
C5 C4 C40 C39 -159.6(4) . . . . ?
C5 C4 C40 C41 23.4(6) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C5 C10 C11 C12 -147.6(3) . . . . ?
C5 C10 C11 C15 35.3(5) . . . . ?
C6 C1 C2 C3 8.0(7) . . . . ?
C6 C5 C10 C9 23.5(5) . . . . ?
C6 C5 C10 C11 -157.3(3) . . . . ?
C6 C7 C8 C9 10.5(6) . . . . ?
C7 C8 C9 C10 -3.7(6) . . . . ?
C7 C8 C9 C14 174.1(4) . . . . ?
C8 C9 C10 C5 -13.6(5) . . . . ?
C8 C9 C10 C11 167.2(3) . . . . ?
C8 C9 C14 C13 157.7(3) . . . . ?
C9 C10 C11 C12 31.5(5) . . . . ?
C9 C10 C11 C15 -145.6(4) . . . . ?
C10 C5 C6 C1 160.5(4) . . . . ?
C10 C5 C6 C7 -16.9(5) . . . . ?
C10 C9 C14 C13 -24.4(5) . . . . ?
C10 C11 C12 C13 -14.9(5) . . . . ?
C10 C11 C12 C18 166.4(3) . . . . ?
C10 C11 C15 C16 -169.8(3) . . . . ?
C10 C11 C15 C28 13.2(6) . . . . ?
C11 C12 C13 C14 -20.5(5) . . . . ?
C11 C12 C13 C21 171.0(3) . . . . ?
C11 C12 C18 C17 7.2(5) . . . . ?
C11 C12 C18 C19 -174.2(3) . . . . ?
C11 C15 C16 C17 -1.2(6) . . . . ?
C12 C11 C15 C16 13.2(5) . . . . ?
C12 C11 C15 C28 -163.8(3) . . . . ?
C12 C13 C14 C9 39.8(4) . . . . ?
C12 C13 C21 C20 6.6(6) . . . . ?
C12 C13 C21 C22 -171.4(3) . . . . ?
C12 C18 C19 C20 -0.4(5) . . . . ?
C13 C12 C18 C17 -171.6(3) . . . . ?
C13 C12 C18 C19 7.0(5) . . . . ?
C13 C21 C22 C23 50.5(5) . . . . ?
C13 C21 C22 C27 -130.8(4) . . . . ?
C14 C9 C10 C5 168.5(3) . . . . ?
C14 C9 C10 C11 -10.7(5) . . . . ?
C14 C13 C21 C20 -160.9(4) . . . . ?
C14 C13 C21 C22 21.1(6) . . . . ?
C15 C11 C12 C13 162.3(3) . . . . ?
C15 C11 C12 C18 -16.4(5) . . . . ?
C15 C16 C17 C18 -7.9(6) . . . . ?
C16 C17 C18 C12 4.7(5) . . . . ?
C16 C17 C18 C19 -173.9(4) . . . . ?
C17 C18 C19 C20 178.1(4) . . . . ?
C18 C12 C13 C14 158.2(3) . . . . ?
C18 C12 C13 C21 -10.3(5) . . . . ?
C18 C19 C20 C21 -3.4(6) . . . . ?
C19 C20 C21 C13 0.3(6) . . . . ?
C19 C20 C21 C22 178.4(4) . . . . ?
C20 C21 C22 C23 -127.5(4) . . . . ?
C20 C21 C22 C27 51.2(5) . . . . ?
C21 C13 C14 C9 -151.7(4) . . . . ?
C21 C22 C23 C24 178.1(4) . . . . ?
C21 C22 C27 C26 179.6(4) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C22 C23 C24 C29 -175.3(3) . . . . ?
C23 C22 C27 C26 -1.7(6) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C23 C24 C29 C30 -2.8(5) . . . . ?
C23 C24 C29 C31 -123.2(4) . . . . ?
C23 C24 C29 C32 117.3(5) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C24 C25 C26 C33 -178.4(4) . . . . ?
C25 C24 C29 C30 -180.0(4) . . . . ?
C25 C24 C29 C31 59.7(5) . . . . ?
C25 C24 C29 C32 -59.8(5) . . . . ?
C25 C26 C27 C22 2.6(6) . . . . ?
C25 C26 C33 C34 -53.8(6) . . . . ?
C25 C26 C33 C35 61.5(6) . . . . ?
C25 C26 C33 C36 -179.4(7) . . . . ?
C27 C22 C23 C24 -0.7(6) . . . . ?
C27 C26 C33 C34 129.2(5) . . . . ?
C27 C26 C33 C35 -115.4(5) . . . . ?
C27 C26 C33 C36 3.7(9) . . . . ?
C28 C15 C16 C17 176.1(4) . . . . ?
C29 C24 C25 C26 176.3(4) . . . . ?
C33 C26 C27 C22 179.6(4) . . . . ?
C37 C3 C4 C5 166.6(4) . . . . ?
C37 C3 C4 C40 -14.7(6) . . . . ?
C37 C38 C39 C40 -4.1(6) . . . . ?
C37 C38 C39 C44 176.6(4) . . . . ?
C38 C39 C40 C4 -12.7(6) . . . . ?
C38 C39 C40 C41 164.5(3) . . . . ?
C38 C39 C44 C43 166.0(3) . . . . ?
C39 C40 C41 C42 31.8(5) . . . . ?
C39 C40 C41 C45 -145.1(4) . . . . ?
C40 C4 C5 C6 -154.4(4) . . . . ?
C40 C4 C5 C10 26.9(6) . . . . ?
C40 C39 C44 C43 -13.2(5) . . . . ?
C40 C41 C42 C43 -16.4(5) . . . . ?
C40 C41 C42 C48 167.2(3) . . . . ?
C40 C41 C45 C46 -171.9(3) . . . . ?
C40 C41 C45 C58 12.1(6) . . . . ?
C41 C42 C43 C44 -14.1(5) . . . . ?
C41 C42 C43 C51 173.3(3) . . . . ?
C41 C42 C48 C47 9.1(5) . . . . ?
C41 C42 C48 C49 -171.9(3) . . . . ?
C41 C45 C46 C47 -0.3(6) . . . . ?
C42 C41 C45 C46 11.3(5) . . . . ?
C42 C41 C45 C58 -164.8(3) . . . . ?
C42 C43 C44 C39 28.7(5) . . . . ?
C42 C43 C51 C50 0.7(5) . . . . ?
C42 C43 C51 C52 -176.2(3) . . . . ?
C42 C48 C49 C50 -3.4(6) . . . . ?
C43 C42 C48 C47 -167.3(3) . . . . ?
C43 C42 C48 C49 11.7(5) . . . . ?
C43 C51 C52 C53 125.1(4) . . . . ?
C43 C51 C52 C57 -54.7(5) . . . . ?
C44 C39 C40 C4 166.5(3) . . . . ?
C44 C39 C40 C41 -16.2(5) . . . . ?
C44 C43 C51 C50 -171.6(4) . . . . ?
C44 C43 C51 C52 11.5(6) . . . . ?
C45 C41 C42 C43 160.6(3) . . . . ?
C45 C41 C42 C48 -15.8(5) . . . . ?
C45 C46 C47 C48 -6.4(6) . . . . ?
C46 C47 C48 C42 1.8(6) . . . . ?
C46 C47 C48 C49 -177.2(4) . . . . ?
C47 C48 C49 C50 175.5(4) . . . . ?
C48 C42 C43 C44 162.3(3) . . . . ?
C48 C42 C43 C51 -10.3(5) . . . . ?
C48 C49 C50 C51 -6.3(6) . . . . ?
C49 C50 C51 C43 7.7(6) . . . . ?
C49 C50 C51 C52 -175.2(4) . . . . ?
C50 C51 C52 C53 -51.9(5) . . . . ?
C50 C51 C52 C57 128.4(4) . . . . ?
C51 C43 C44 C39 -158.9(3) . . . . ?
C51 C52 C53 C54 -177.3(4) . . . . ?
C51 C52 C57 C56 173.2(4) . . . . ?
C52 C53 C54 C55 3.2(6) . . . . ?
C52 C53 C54 C59 177.0(3) . . . . ?
C53 C52 C57 C56 -6.6(6) . . . . ?
C53 C54 C55 C56 -5.3(6) . . . . ?
C53 C54 C59 C60 13.3(5) . . . . ?
C53 C54 C59 C61 133.4(4) . . . . ?
C53 C54 C59 C62 -106.5(5) . . . . ?
C54 C55 C56 C57 1.4(6) . . . . ?
C54 C55 C56 C63 -179.9(4) . . . . ?
C55 C54 C59 C60 -173.1(3) . . . . ?
C55 C54 C59 C61 -53.0(5) . . . . ?
C55 C54 C59 C62 67.1(5) . . . . ?
C55 C56 C57 C52 4.6(6) . . . . ?
C55 C56 C63 C64 125.0(5) . . . . ?
C55 C56 C63 C65 -116.2(5) . . . . ?
C55 C56 C63 C66 3.9(6) . . . . ?
C57 C52 C53 C54 2.5(6) . . . . ?
C57 C56 C63 C64 -56.3(5) . . . . ?
C57 C56 C63 C65 62.5(5) . . . . ?
C57 C56 C63 C66 -177.5(4) . . . . ?
C58 C45 C46 C47 176.0(4) . . . . ?
C59 C54 C55 C56 -179.1(3) . . . . ?
C63 C56 C57 C52 -174.1(4) . . . . ?
C67 C68 C69 C70 0.8(15) . . . . ?
C68 C67 C72 C71 0.1(10) . . . . ?
C68 C69 C70 C71 -0.2(15) . . . . ?
C69 C70 C71 C72 -0.6(13) . . . . ?
C70 C71 C72 C67 0.6(10) . . . . ?
C72 C67 C68 C69 -0.8(12) . . . . ?
C73 C74 C75 C76 1.5(13) . . . . ?
C74 C73 C78 C77 -1.2(12) . . . . ?
C74 C75 C76 C77 -1.9(12) . . . . ?
C75 C76 C77 C78 0.8(12) . . . . ?
C76 C77 C78 C73 0.8(11) . . . . ?
C78 C73 C74 C75 0.1(14) . . . . ?


