# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2297372'
loop_
_audit_author_name
_audit_author_address
'olivier Jeannin'
;ISCR
France
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;

_audit_creation_date             2018-05-23T10:10:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C39 H23'
_chemical_formula_moiety         'C39 H23'
_chemical_formula_weight         491.57
_chemical_absolute_configuration ;

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 c n'
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, -z'
'x, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'

_cell_length_a                   11.0047(8)
_cell_length_b                   13.8927(9)
_cell_length_c                   16.7784(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2565.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3094
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.38
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  0.994

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.6277  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
#------------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      0.054963
_diffrn_orient_matrix_ub_12      0.056999
_diffrn_orient_matrix_ub_13      -0.005017
_diffrn_orient_matrix_ub_21      -0.053518
_diffrn_orient_matrix_ub_22      0.026898
_diffrn_orient_matrix_ub_23      -0.042709
_diffrn_orient_matrix_ub_31      -0.048706
_diffrn_orient_matrix_ub_32      0.034766
_diffrn_orient_matrix_ub_33      0.041267
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_number            17493
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_coverage         0.901
_reflns_number_total             4790
_reflns_number_gt                2940
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1226P)²+0.2856P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4790
_refine_ls_number_parameters     353
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2129
_refine_ls_wR_factor_gt          0.1781
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(10)
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.05

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 -0.0007(5) 0.7559(4) 0.4192(3) 0.0360(10) Uani 1 1 d . . . . .
C2 C -0.1072(4) 0.7209(3) 0.3668(3) 0.0376(12) Uani 1 1 d . . . . .
C3 C -0.1071(5) 0.6534(3) 0.3043(3) 0.0402(12) Uani 1 1 d . . . . .
C4 C -0.2174(5) 0.6348(4) 0.2676(3) 0.0494(14) Uani 1 1 d . . . . .
H4 H -0.2198 0.592 0.2251 0.059 Uiso 1 1 calc R U . . .
C5 C -0.3238(6) 0.6782(4) 0.2922(4) 0.0614(17) Uani 1 1 d . . . . .
H5 H -0.3967 0.6612 0.2679 0.074 Uiso 1 1 calc R U . . .
C6 C -0.3243(5) 0.7462(4) 0.3524(4) 0.0596(16) Uani 1 1 d . . . . .
H6 H -0.396 0.7763 0.3679 0.072 Uiso 1 1 calc R U . . .
C7 C -0.2141(5) 0.7683(4) 0.3888(3) 0.0434(13) Uani 1 1 d . . . . .
C8 C -0.1847(5) 0.8387(4) 0.4503(3) 0.0458(13) Uani 1 1 d . . . . .
C9 C -0.2588(6) 0.9084(4) 0.4896(4) 0.0586(16) Uani 1 1 d . . . . .
H9 H -0.3414 0.9126 0.4785 0.07 Uiso 1 1 calc R U . . .
C10 C -0.2068(7) 0.9684(5) 0.5430(4) 0.0648(18) Uani 1 1 d . . . . .
H10 H -0.255 1.0127 0.57 0.078 Uiso 1 1 calc R U . . .
C11 C -0.0851(7) 0.9653(4) 0.5581(3) 0.0583(16) Uani 1 1 d . . . . .
H11 H -0.052 1.0086 0.5943 0.07 Uiso 1 1 calc R U . . .
C12 C -0.0085(5) 0.8986(4) 0.5205(3) 0.0478(13) Uani 1 1 d . . . . .
H12 H 0.0744 0.8967 0.5312 0.057 Uiso 1 1 calc R U . . .
C13 C -0.0620(5) 0.8357(3) 0.4665(3) 0.0387(12) Uani 1 1 d . . . . .
C14 C 0.1155(5) 0.7820(3) 0.3763(3) 0.0381(11) Uani 1 1 d . . . . .
C15 C 0.1368(5) 0.8507(4) 0.3179(3) 0.0472(14) Uani 1 1 d . . . . .
H15 H 0.0739 0.8905 0.3011 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2509(5) 0.8602(4) 0.2847(3) 0.0530(15) Uani 1 1 d . . . . .
H16 H 0.2644 0.907 0.246 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3447(6) 0.8018(4) 0.3079(3) 0.0584(16) Uani 1 1 d . . . . .
H17 H 0.4206 0.8082 0.2841 0.07 Uiso 1 1 calc R U . . .
C18 C 0.3268(5) 0.7334(4) 0.3665(3) 0.0511(14) Uani 1 1 d . . . . .
H18 H 0.391 0.6946 0.3828 0.061 Uiso 1 1 calc R U . . .
C19 C 0.2126(4) 0.7225(3) 0.4012(3) 0.0376(12) Uani 1 1 d . . . . .
C20 C 0.1674(5) 0.6556(3) 0.4606(3) 0.0386(12) Uani 1 1 d . . . . .
C21 C 0.2263(6) 0.5817(4) 0.5022(4) 0.0556(15) Uani 1 1 d . . . . .
H21 H 0.3079 0.5681 0.4929 0.067 Uiso 1 1 calc R U . . .
C22 C 0.1597(7) 0.5291(4) 0.5576(4) 0.0656(18) Uani 1 1 d . . . . .
H22 H 0.1972 0.4793 0.5853 0.079 Uiso 1 1 calc R U . . .
C23 C 0.0383(6) 0.5495(4) 0.5723(3) 0.0590(16) Uani 1 1 d . . . . .
H23 H -0.0037 0.5146 0.6107 0.071 Uiso 1 1 calc R U . . .
C24 C -0.0218(6) 0.6226(4) 0.5296(3) 0.0506(14) Uani 1 1 d . . . . .
H24 H -0.1036 0.6358 0.5385 0.061 Uiso 1 1 calc R U . . .
C25 C 0.0441(5) 0.6739(3) 0.4743(3) 0.0376(12) Uani 1 1 d . . . . .
C26 C 0.0101(5) 0.6085(4) 0.2748(3) 0.0472(14) Uani 1 1 d . . . . .
C27 C 0.0581(6) 0.5210(4) 0.3072(3) 0.0527(14) Uani 1 1 d . . . . .
C28 C -0.0075(6) 0.4705(4) 0.3621(4) 0.0601(16) Uani 1 1 d . . . . .
H28 H -0.083 0.4936 0.3782 0.072 Uiso 1 1 calc R U . . .
C29 C 0.0371(7) 0.3840(5) 0.3950(4) 0.0731(19) Uani 1 1 d . . . . .
H29 H -0.0082 0.3511 0.4331 0.088 Uiso 1 1 calc R U . . .
C30 C 0.1453(8) 0.3489(5) 0.3712(4) 0.080(2) Uani 1 1 d . . . . .
H30 H 0.1738 0.2912 0.3921 0.096 Uiso 1 1 calc R U . . .
C31 C 0.2159(7) 0.3995(5) 0.3144(4) 0.0702(18) Uani 1 1 d . . . . .
H31 H 0.2915 0.3757 0.2995 0.084 Uiso 1 1 calc R U . . .
C32 C 0.1727(5) 0.4850(4) 0.2807(3) 0.0514(14) Uani 1 1 d . . . . .
C33 C 0.2400(6) 0.5396(4) 0.2233(3) 0.0523(15) Uani 1 1 d . . . . .
C34 C 0.3567(7) 0.5139(5) 0.1985(4) 0.079(2) Uani 1 1 d . . . . .
H34 H 0.3923 0.4593 0.2204 0.094 Uiso 1 1 calc R U . . .
C35 C 0.4218(7) 0.5661(6) 0.1427(4) 0.081(2) Uani 1 1 d . . . . .
H35 H 0.4997 0.547 0.1281 0.097 Uiso 1 1 calc R U . . .
C36 C 0.3702(8) 0.6464(5) 0.1094(4) 0.077(2) Uani 1 1 d . . . . .
H36 H 0.4123 0.681 0.0708 0.093 Uiso 1 1 calc R U . . .
C37 C 0.2553(6) 0.6761(5) 0.1331(3) 0.0633(18) Uani 1 1 d . . . . .
H37 H 0.2214 0.7314 0.1111 0.076 Uiso 1 1 calc R U . . .
C38 C 0.1917(6) 0.6245(4) 0.1887(3) 0.0579(16) Uani 1 1 d . . . . .
C39 C 0.0758(5) 0.6583(4) 0.2145(3) 0.0563(16) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C14 1.511(7) . ?
C1 C13 1.522(7) . ?
C1 C2 1.543(7) . ?
C1 C25 1.547(7) . ?
C2 C7 1.399(7) . ?
C2 C3 1.407(7) . ?
C3 C4 1.385(7) . ?
C3 C26 1.516(8) . ?
C4 C5 1.380(8) . ?
C4 H4 0.93 . ?
C5 C6 1.383(8) . ?
C5 H5 0.93 . ?
C6 C7 1.393(8) . ?
C6 H6 0.93 . ?
C7 C8 1.458(7) . ?
C8 C13 1.378(7) . ?
C8 C9 1.427(7) . ?
C9 C10 1.351(9) . ?
C9 H9 0.93 . ?
C10 C11 1.363(10) . ?
C10 H10 0.93 . ?
C11 C12 1.402(8) . ?
C11 H11 0.93 . ?
C12 C13 1.390(7) . ?
C12 H12 0.93 . ?
C14 C15 1.388(7) . ?
C14 C19 1.414(7) . ?
C15 C16 1.380(8) . ?
C15 H15 0.93 . ?
C16 C17 1.369(8) . ?
C16 H16 0.93 . ?
C17 C18 1.382(8) . ?
C17 H17 0.93 . ?
C18 C19 1.393(7) . ?
C18 H18 0.93 . ?
C19 C20 1.451(7) . ?
C20 C25 1.399(7) . ?
C20 C21 1.401(7) . ?
C21 C22 1.392(8) . ?
C21 H21 0.93 . ?
C22 C23 1.388(9) . ?
C22 H22 0.93 . ?
C23 C24 1.407(8) . ?
C23 H23 0.93 . ?
C24 C25 1.378(7) . ?
C24 H24 0.93 . ?
C26 C39 1.424(8) . ?
C26 C27 1.432(8) . ?
C27 C28 1.364(8) . ?
C27 C32 1.428(8) . ?
C28 C29 1.411(9) . ?
C28 H28 0.93 . ?
C29 C30 1.348(10) . ?
C29 H29 0.93 . ?
C30 C31 1.415(9) . ?
C30 H30 0.93 . ?
C31 C32 1.399(8) . ?
C31 H31 0.93 . ?
C32 C33 1.433(8) . ?
C33 C34 1.396(9) . ?
C33 C38 1.418(8) . ?
C34 C35 1.383(10) . ?
C34 H34 0.93 . ?
C35 C36 1.371(10) . ?
C35 H35 0.93 . ?
C36 C37 1.389(10) . ?
C36 H36 0.93 . ?
C37 C38 1.369(8) . ?
C37 H37 0.93 . ?
C38 C39 1.427(9) . ?

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
C14 C1 C13 116.7(4) . . ?
C14 C1 C2 116.6(4) . . ?
C13 C1 C2 100.9(4) . . ?
C14 C1 C25 101.0(4) . . ?
C13 C1 C25 111.4(4) . . ?
C2 C1 C25 110.5(4) . . ?
C7 C2 C3 120.7(5) . . ?
C7 C2 C1 109.9(4) . . ?
C3 C2 C1 129.3(4) . . ?
C4 C3 C2 117.1(5) . . ?
C4 C3 C26 121.6(4) . . ?
C2 C3 C26 121.2(4) . . ?
C5 C4 C3 121.9(5) . . ?
C5 C4 H4 119 . . ?
C3 C4 H4 119 . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 117.9(5) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C6 C7 C2 120.9(5) . . ?
C6 C7 C8 130.7(5) . . ?
C2 C7 C8 108.4(5) . . ?
C13 C8 C9 119.3(5) . . ?
C13 C8 C7 109.7(5) . . ?
C9 C8 C7 130.9(5) . . ?
C10 C9 C8 118.9(6) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 121.3(6) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 121.8(6) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 117.0(5) . . ?
C13 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C8 C13 C12 121.6(5) . . ?
C8 C13 C1 110.7(5) . . ?
C12 C13 C1 127.6(5) . . ?
C15 C14 C19 118.9(5) . . ?
C15 C14 C1 130.1(5) . . ?
C19 C14 C1 111.0(4) . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C18 C19 C14 119.7(5) . . ?
C18 C19 C20 131.8(5) . . ?
C14 C19 C20 108.5(4) . . ?
C25 C20 C21 120.1(5) . . ?
C25 C20 C19 109.2(4) . . ?
C21 C20 C19 130.7(5) . . ?
C22 C21 C20 118.2(6) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C23 C22 C21 121.3(6) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.6(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 117.9(5) . . ?
C25 C24 H24 121 . . ?
C23 C24 H24 121 . . ?
C24 C25 C20 121.8(5) . . ?
C24 C25 C1 128.0(5) . . ?
C20 C25 C1 110.2(4) . . ?
C39 C26 C27 119.7(5) . . ?
C39 C26 C3 117.6(5) . . ?
C27 C26 C3 122.6(5) . . ?
C28 C27 C32 119.8(5) . . ?
C28 C27 C26 119.9(6) . . ?
C32 C27 C26 120.3(6) . . ?
C27 C28 C29 121.2(6) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 119.9(7) . . ?
C30 C29 H29 120 . . ?
C28 C29 H29 120 . . ?
C29 C30 C31 120.4(7) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.5(7) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 118.2(6) . . ?
C31 C32 C33 123.1(6) . . ?
C27 C32 C33 118.7(5) . . ?
C34 C33 C38 115.8(6) . . ?
C34 C33 C32 122.8(6) . . ?
C38 C33 C32 121.4(5) . . ?
C35 C34 C33 123.0(7) . . ?
C35 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
C36 C35 C34 119.2(7) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 120.2(7) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.3(7) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C33 121.5(6) . . ?
C37 C38 C39 119.4(6) . . ?
C33 C38 C39 119.0(6) . . ?
C26 C39 C38 120.6(6) . . ?

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
C14 C1 C2 C7 -132.9(5) . . . . ?
C13 C1 C2 C7 -5.4(5) . . . . ?
C25 C1 C2 C7 112.6(5) . . . . ?
C14 C1 C2 C3 46.1(7) . . . . ?
C13 C1 C2 C3 173.6(5) . . . . ?
C25 C1 C2 C3 -68.4(6) . . . . ?
C7 C2 C3 C4 -1.6(7) . . . . ?
C1 C2 C3 C4 179.5(5) . . . . ?
C7 C2 C3 C26 174.2(5) . . . . ?
C1 C2 C3 C26 -4.7(8) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C26 C3 C4 C5 -177.6(5) . . . . ?
C3 C4 C5 C6 3.4(9) . . . . ?
C4 C5 C6 C7 -1.5(9) . . . . ?
C5 C6 C7 C2 -1.9(9) . . . . ?
C5 C6 C7 C8 176.9(5) . . . . ?
C3 C2 C7 C6 3.5(8) . . . . ?
C1 C2 C7 C6 -177.4(5) . . . . ?
C3 C2 C7 C8 -175.6(4) . . . . ?
C1 C2 C7 C8 3.6(6) . . . . ?
C6 C7 C8 C13 -178.8(6) . . . . ?
C2 C7 C8 C13 0.1(6) . . . . ?
C6 C7 C8 C9 -2.6(10) . . . . ?
C2 C7 C8 C9 176.3(6) . . . . ?
C13 C8 C9 C10 -1.4(9) . . . . ?
C7 C8 C9 C10 -177.3(6) . . . . ?
C8 C9 C10 C11 2.0(10) . . . . ?
C9 C10 C11 C12 -1.5(10) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C9 C8 C13 C12 0.3(8) . . . . ?
C7 C8 C13 C12 177.0(4) . . . . ?
C9 C8 C13 C1 179.5(5) . . . . ?
C7 C8 C13 C1 -3.8(6) . . . . ?
C11 C12 C13 C8 0.3(8) . . . . ?
C11 C12 C13 C1 -178.8(5) . . . . ?
C14 C1 C13 C8 132.9(5) . . . . ?
C2 C1 C13 C8 5.5(5) . . . . ?
C25 C1 C13 C8 -111.8(5) . . . . ?
C14 C1 C13 C12 -48.0(7) . . . . ?
C2 C1 C13 C12 -175.3(5) . . . . ?
C25 C1 C13 C12 67.3(7) . . . . ?
C13 C1 C14 C15 -59.5(6) . . . . ?
C2 C1 C14 C15 59.8(7) . . . . ?
C25 C1 C14 C15 179.6(5) . . . . ?
C13 C1 C14 C19 122.3(5) . . . . ?
C2 C1 C14 C19 -118.5(4) . . . . ?
C25 C1 C14 C19 1.3(5) . . . . ?
C19 C14 C15 C16 0.3(7) . . . . ?
C1 C14 C15 C16 -177.8(5) . . . . ?
C14 C15 C16 C17 0.7(8) . . . . ?
C15 C16 C17 C18 -1.4(9) . . . . ?
C16 C17 C18 C19 1.2(8) . . . . ?
C17 C18 C19 C14 -0.2(8) . . . . ?
C17 C18 C19 C20 177.4(5) . . . . ?
C15 C14 C19 C18 -0.5(7) . . . . ?
C1 C14 C19 C18 177.9(4) . . . . ?
C15 C14 C19 C20 -178.6(4) . . . . ?
C1 C14 C19 C20 -0.1(5) . . . . ?
C18 C19 C20 C25 -179.0(5) . . . . ?
C14 C19 C20 C25 -1.3(5) . . . . ?
C18 C19 C20 C21 1.0(9) . . . . ?
C14 C19 C20 C21 178.7(5) . . . . ?
C25 C20 C21 C22 -1.1(7) . . . . ?
C19 C20 C21 C22 178.9(5) . . . . ?
C20 C21 C22 C23 -0.7(9) . . . . ?
C21 C22 C23 C24 1.8(9) . . . . ?
C22 C23 C24 C25 -1.2(8) . . . . ?
C23 C24 C25 C20 -0.6(7) . . . . ?
C23 C24 C25 C1 178.9(5) . . . . ?
C21 C20 C25 C24 1.7(7) . . . . ?
C19 C20 C25 C24 -178.3(4) . . . . ?
C21 C20 C25 C1 -177.8(4) . . . . ?
C19 C20 C25 C1 2.2(5) . . . . ?
C14 C1 C25 C24 178.4(5) . . . . ?
C13 C1 C25 C24 53.8(7) . . . . ?
C2 C1 C25 C24 -57.6(6) . . . . ?
C14 C1 C25 C20 -2.1(5) . . . . ?
C13 C1 C25 C20 -126.7(5) . . . . ?
C2 C1 C25 C20 121.9(5) . . . . ?
C4 C3 C26 C39 88.2(6) . . . . ?
C2 C3 C26 C39 -87.5(6) . . . . ?
C4 C3 C26 C27 -94.1(6) . . . . ?
C2 C3 C26 C27 90.2(6) . . . . ?
C39 C26 C27 C28 -176.7(5) . . . . ?
C3 C26 C27 C28 5.6(8) . . . . ?
C39 C26 C27 C32 1.6(8) . . . . ?
C3 C26 C27 C32 -176.1(5) . . . . ?
C32 C27 C28 C29 1.6(9) . . . . ?
C26 C27 C28 C29 179.8(5) . . . . ?
C27 C28 C29 C30 -1.2(10) . . . . ?
C28 C29 C30 C31 1.3(11) . . . . ?
C29 C30 C31 C32 -1.8(10) . . . . ?
C30 C31 C32 C27 2.2(9) . . . . ?
C30 C31 C32 C33 179.8(5) . . . . ?
C28 C27 C32 C31 -2.0(8) . . . . ?
C26 C27 C32 C31 179.7(5) . . . . ?
C28 C27 C32 C33 -179.7(5) . . . . ?
C26 C27 C32 C33 2.0(7) . . . . ?
C31 C32 C33 C34 -2.6(9) . . . . ?
C27 C32 C33 C34 175.0(6) . . . . ?
C31 C32 C33 C38 178.1(5) . . . . ?
C27 C32 C33 C38 -4.3(7) . . . . ?
C38 C33 C34 C35 -1.0(9) . . . . ?
C32 C33 C34 C35 179.7(6) . . . . ?
C33 C34 C35 C36 -0.6(11) . . . . ?
C34 C35 C36 C37 1.8(11) . . . . ?
C35 C36 C37 C38 -1.3(10) . . . . ?
C36 C37 C38 C33 -0.4(8) . . . . ?
C36 C37 C38 C39 177.6(6) . . . . ?
C34 C33 C38 C37 1.5(8) . . . . ?
C32 C33 C38 C37 -179.2(5) . . . . ?
C34 C33 C38 C39 -176.4(5) . . . . ?
C32 C33 C38 C39 2.8(8) . . . . ?
C27 C26 C39 C38 -3.0(8) . . . . ?
C3 C26 C39 C38 174.8(5) . . . . ?
C37 C38 C39 C26 -177.1(5) . . . . ?
C33 C38 C39 C26 0.8(8) . . . . ?


####################################################################### 
# 
# 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_PDJGM3
_database_code_depnum_ccdc_archive 'CCDC 2297374'
loop_
_audit_author_name
_audit_author_address
'Philip Jeffrey'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   12.8400(4)
_cell_length_b                   7.4435(2)
_cell_length_c                   17.9884(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.3976(18)
_cell_angle_gamma                90
_cell_volume                     1649.3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.80197(15) 0.2451(2) 0.43724(11)
H1 H 0.847569 0.259476 0.492037
C2 C 0.74870(15) 0.4256(2) 0.40848(10)
H2A H 0.719257 0.478619 0.44882
H2B H 0.804294 0.508773 0.399821
C3 C 0.65755(15) 0.4062(2) 0.33364(11)
C4 C 0.58141(15) 0.2513(2) 0.34257(11)
H4 H 0.514453 0.247269 0.297689
C5 C 0.64192(15) 0.0721(2) 0.35284(11)
H5A H 0.592281 -0.031286 0.34931
H5B H 0.684304 0.057104 0.315035
C6 C 0.71463(16) 0.0995(2) 0.43473(11)
N7 N 0.87435(13) 0.1897(2) 0.38804(10)
H2 H 0.8929(17) 0.067(3) 0.3928(12)
H7 H 0.834(2) 0.211(3) 0.3375(15)
C8 C 0.97852(15) 0.2912(2) 0.40542(12)
H8A H 1.02608 0.236328 0.377693
H8B H 1.014154 0.287728 0.461288
H8C H 0.963816 0.416235 0.388703
O9 O 0.70961(11) 0.36051(16) 0.27466(8)
H9 H 0.656(2) 0.330(3) 0.2294(17)
C10 C 0.59417(16) 0.5801(2) 0.31185(12)
H10A H 0.644154 0.677561 0.308908
H10B H 0.557319 0.60902 0.351198
H10C H 0.540184 0.565753 0.261394
N11 N 0.55421(12) 0.27603(19) 0.41676(9)
O12 O 0.64144(10) 0.17658(16) 0.47418(7)
C13 C 0.76173(17) -0.0694(2) 0.47913(12)
H13A H 0.703301 -0.155854 0.476655
H13B H 0.797164 -0.038558 0.533356
H13C H 0.815101 -0.122576 0.456006
C14 C 0.45362(16) 0.1846(2) 0.41892(12)
H14A H 0.455962 0.160427 0.473482
H14B H 0.448576 0.067792 0.391827
C15 C 0.35428(16) 0.2954(2) 0.38127(11)
C16 C 0.34455(17) 0.4706(3) 0.40639(11)
H16 H 0.403169 0.523682 0.444594
C17 C 0.25010(18) 0.5674(3) 0.37597(12)
H17 H 0.244016 0.686129 0.39364
C18 C 0.16451(18) 0.4921(3) 0.31996(12)
H18 H 0.099438 0.558268 0.299535
C19 C 0.17414(17) 0.3202(3) 0.29391(12)
H19 H 0.116063 0.268861 0.254703
C20 C 0.26841(17) 0.2219(3) 0.32478(12)
H20 H 0.273981 0.103085 0.306964
Cl21 Cl 0.53044(4) 0.30549(5) 0.12076(2)

#END
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2297373'
loop_
_audit_author_name
_audit_author_address
'olivier Jeannin'
;ISCR
France
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;

_audit_creation_date             2015-12-16T15:58:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C41 H24'
_chemical_formula_weight         516.6

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.8452(5)
_cell_length_b                   8.1820(2)
_cell_length_c                   44.0139(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5346.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9498
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.28
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_T_max  0.996

#------------------------------- Remark -------------------------------------#
# SADABS output:                                                             #
# Estimated minimum and maximum transmission:  0.6852  0.7456                #
# The ratio of these values is more reliable than their absolute values!     #
#----------------------------------------------------------------------------# 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_orient_matrix_ub_11      0.05974
_diffrn_orient_matrix_ub_12      -0.013006
_diffrn_orient_matrix_ub_13      0.010206
_diffrn_orient_matrix_ub_21      -0.031109
_diffrn_orient_matrix_ub_22      -0.028822
_diffrn_orient_matrix_ub_23      0.019432
_diffrn_orient_matrix_ub_31      0.001014
_diffrn_orient_matrix_ub_32      -0.118058
_diffrn_orient_matrix_ub_33      -0.005868
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_number            27242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.304
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             6100
_reflns_number_gt                4706
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014); XPREP (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+2.3499P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6100
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.048

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.97357(10) 0.18677(17) 0.33872(3) 0.0214(3) Uani 1 1 d . . . . .
C2 C 1.07545(10) 0.19423(17) 0.33397(3) 0.0231(3) Uani 1 1 d . . . . .
C3 C 1.14354(10) 0.13023(18) 0.35217(3) 0.0241(3) Uani 1 1 d . . . . .
C4 C 1.23245(11) 0.1489(2) 0.34210(4) 0.0337(4) Uani 1 1 d . . . . .
H4 H 1.2801 0.1056 0.354 0.04 Uiso 1 1 calc R U . . .
C5 C 1.25277(13) 0.2293(2) 0.31510(4) 0.0385(4) Uani 1 1 d . . . . .
H5 H 1.3137 0.2391 0.3088 0.046 Uiso 1 1 calc R U . . .
C6 C 1.18478(12) 0.2952(2) 0.29740(4) 0.0354(4) Uani 1 1 d . . . . .
H6 H 1.1986 0.3513 0.2791 0.042 Uiso 1 1 calc R U . . .
C7 C 1.09579(11) 0.27784(18) 0.30689(3) 0.0273(3) Uani 1 1 d . . . . .
C8 C 1.01119(11) 0.33200(18) 0.29279(3) 0.0278(3) Uani 1 1 d . . . . .
C9 C 0.99472(13) 0.4182(2) 0.26598(3) 0.0373(4) Uani 1 1 d . . . . .
H9 H 1.0432 0.4543 0.2536 0.045 Uiso 1 1 calc R U . . .
C10 C 0.90642(15) 0.4502(2) 0.25782(4) 0.0424(5) Uani 1 1 d . . . . .
H10 H 0.8943 0.508 0.2396 0.051 Uiso 1 1 calc R U . . .
C11 C 0.83509(14) 0.3989(2) 0.27597(4) 0.0394(4) Uani 1 1 d . . . . .
H11 H 0.775 0.4223 0.27 0.047 Uiso 1 1 calc R U . . .
C12 C 0.85099(12) 0.3137(2) 0.30288(3) 0.0310(4) Uani 1 1 d . . . . .
H12 H 0.8024 0.2785 0.3153 0.037 Uiso 1 1 calc R U . . .
C13 C 0.93907(11) 0.28168(18) 0.31101(3) 0.0250(3) Uani 1 1 d . . . . .
C14 C 0.93500(10) 0.01350(17) 0.33921(3) 0.0224(3) Uani 1 1 d . . . . .
C15 C 0.94674(12) -0.10977(19) 0.31816(4) 0.0297(4) Uani 1 1 d . . . . .
H15 H 0.983 -0.0929 0.3007 0.036 Uiso 1 1 calc R U . . .
C16 C 0.90449(12) -0.2590(2) 0.32305(4) 0.0356(4) Uani 1 1 d . . . . .
H16 H 0.9124 -0.3453 0.3089 0.043 Uiso 1 1 calc R U . . .
C17 C 0.85077(12) -0.2829(2) 0.34851(4) 0.0369(4) Uani 1 1 d . . . . .
H17 H 0.8214 -0.385 0.3513 0.044 Uiso 1 1 calc R U . . .
C18 C 0.83934(11) -0.1598(2) 0.36989(4) 0.0322(4) Uani 1 1 d . . . . .
H18 H 0.8031 -0.1771 0.3874 0.039 Uiso 1 1 calc R U . . .
C19 C 0.88207(10) -0.01044(18) 0.36513(3) 0.0242(3) Uani 1 1 d . . . . .
C20 C 0.88532(10) 0.13759(18) 0.38378(3) 0.0228(3) Uani 1 1 d . . . . .
C21 C 0.84615(11) 0.1731(2) 0.41178(3) 0.0295(4) Uani 1 1 d . . . . .
H21 H 0.8088 0.0955 0.4217 0.035 Uiso 1 1 calc R U . . .
C22 C 0.86285(12) 0.3241(2) 0.42485(3) 0.0337(4) Uani 1 1 d . . . . .
H22 H 0.8372 0.3496 0.444 0.04 Uiso 1 1 calc R U . . .
C23 C 0.91648(11) 0.4384(2) 0.41032(3) 0.0313(4) Uani 1 1 d . . . . .
H23 H 0.927 0.5414 0.4196 0.038 Uiso 1 1 calc R U . . .
C24 C 0.95536(11) 0.40395(19) 0.38211(3) 0.0258(3) Uani 1 1 d . . . . .
H24 H 0.992 0.4826 0.3721 0.031 Uiso 1 1 calc R U . . .
C25 C 0.93946(10) 0.25342(18) 0.36905(3) 0.0215(3) Uani 1 1 d . . . . .
C26 C 1.12501(10) 0.04445(18) 0.38154(3) 0.0239(3) Uani 1 1 d . . . . .
C27 C 1.09982(10) -0.12005(19) 0.38146(4) 0.0271(3) Uani 1 1 d . . . . .
H27 H 1.0925 -0.1751 0.3626 0.032 Uiso 1 1 calc R U . . .
C28 C 1.08533(11) -0.2045(2) 0.40825(4) 0.0305(4) Uani 1 1 d . . . . .
H28 H 1.0684 -0.3164 0.4075 0.037 Uiso 1 1 calc R U . . .
C29 C 1.09520(10) -0.1279(2) 0.43641(4) 0.0285(3) Uani 1 1 d . . . . .
C30 C 1.08267(12) -0.2128(2) 0.46475(4) 0.0373(4) Uani 1 1 d . . . . .
H30 H 1.0659 -0.3249 0.4645 0.045 Uiso 1 1 calc R U . . .
C31 C 1.09430(12) -0.1364(3) 0.49160(4) 0.0426(5) Uani 1 1 d . . . . .
H31 H 1.0856 -0.1959 0.5099 0.051 Uiso 1 1 calc R U . . .
C32 C 1.11941(12) 0.0323(2) 0.49318(4) 0.0378(4) Uani 1 1 d . . . . .
C33 C 1.13255(13) 0.1147(3) 0.52087(4) 0.0478(5) Uani 1 1 d . . . . .
H33 H 1.1245 0.0575 0.5395 0.057 Uiso 1 1 calc R U . . .
C34 C 1.15700(13) 0.2773(3) 0.52146(4) 0.0487(5) Uani 1 1 d . . . . .
H34 H 1.1661 0.3301 0.5404 0.058 Uiso 1 1 calc R U . . .
C35 C 1.16848(12) 0.3645(3) 0.49484(4) 0.0417(5) Uani 1 1 d . . . . .
H35 H 1.1845 0.4767 0.4957 0.05 Uiso 1 1 calc R U . . .
C36 C 1.15665(10) 0.2887(2) 0.46646(4) 0.0319(4) Uani 1 1 d . . . . .
C37 C 1.17034(11) 0.3724(2) 0.43842(4) 0.0316(4) Uani 1 1 d . . . . .
H37 H 1.1864 0.4848 0.4387 0.038 Uiso 1 1 calc R U . . .
C38 C 1.16098(10) 0.29575(19) 0.41135(4) 0.0273(3) Uani 1 1 d . . . . .
H38 H 1.1717 0.3551 0.3932 0.033 Uiso 1 1 calc R U . . .
C39 C 1.13521(10) 0.12685(18) 0.40950(3) 0.0235(3) Uani 1 1 d . . . . .
C40 C 1.11979(10) 0.03987(19) 0.43710(3) 0.0255(3) Uani 1 1 d . . . . .
C41 C 1.13152(10) 0.1206(2) 0.46564(3) 0.0299(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.528(2) . ?
C1 C25 1.5287(19) . ?
C1 C14 1.529(2) . ?
C1 C13 1.5338(19) . ?
C2 C3 1.392(2) . ?
C2 C7 1.407(2) . ?
C3 C4 1.401(2) . ?
C3 C26 1.497(2) . ?
C4 C5 1.391(2) . ?
C4 H4 0.95 . ?
C5 C6 1.384(3) . ?
C5 H5 0.95 . ?
C6 C7 1.393(2) . ?
C6 H6 0.95 . ?
C7 C8 1.469(2) . ?
C8 C9 1.397(2) . ?
C8 C13 1.399(2) . ?
C9 C10 1.384(3) . ?
C9 H9 0.95 . ?
C10 C11 1.391(3) . ?
C10 H10 0.95 . ?
C11 C12 1.395(2) . ?
C11 H11 0.95 . ?
C12 C13 1.381(2) . ?
C12 H12 0.95 . ?
C14 C15 1.381(2) . ?
C14 C19 1.399(2) . ?
C15 C16 1.389(2) . ?
C15 H15 0.95 . ?
C16 C17 1.389(3) . ?
C16 H16 0.95 . ?
C17 C18 1.389(3) . ?
C17 H17 0.95 . ?
C18 C19 1.393(2) . ?
C18 H18 0.95 . ?
C19 C20 1.464(2) . ?
C20 C21 1.393(2) . ?
C20 C25 1.401(2) . ?
C21 C22 1.385(2) . ?
C21 H21 0.95 . ?
C22 C23 1.385(2) . ?
C22 H22 0.95 . ?
C23 C24 1.398(2) . ?
C23 H23 0.95 . ?
C24 C25 1.379(2) . ?
C24 H24 0.95 . ?
C26 C27 1.397(2) . ?
C26 C39 1.411(2) . ?
C27 C28 1.383(2) . ?
C27 H27 0.95 . ?
C28 C29 1.397(2) . ?
C28 H28 0.95 . ?
C29 C40 1.421(2) . ?
C29 C30 1.440(2) . ?
C30 C31 1.348(3) . ?
C30 H30 0.95 . ?
C31 C32 1.431(3) . ?
C31 H31 0.95 . ?
C32 C33 1.406(3) . ?
C32 C41 1.422(2) . ?
C33 C34 1.379(3) . ?
C33 H33 0.95 . ?
C34 C35 1.382(3) . ?
C34 H34 0.95 . ?
C35 C36 1.405(2) . ?
C35 H35 0.95 . ?
C36 C41 1.425(3) . ?
C36 C37 1.426(2) . ?
C37 C38 1.353(2) . ?
C37 H37 0.95 . ?
C38 C39 1.436(2) . ?
C38 H38 0.95 . ?
C39 C40 1.426(2) . ?
C40 C41 1.430(2) . ?

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 C25 115.66(12) . . ?
C2 C1 C14 114.19(12) . . ?
C25 C1 C14 101.19(11) . . ?
C2 C1 C13 101.63(11) . . ?
C25 C1 C13 113.78(12) . . ?
C14 C1 C13 110.84(12) . . ?
C3 C2 C7 120.97(14) . . ?
C3 C2 C1 128.68(13) . . ?
C7 C2 C1 110.34(13) . . ?
C2 C3 C4 117.46(14) . . ?
C2 C3 C26 122.69(13) . . ?
C4 C3 C26 119.85(14) . . ?
C5 C4 C3 121.74(16) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 C5 C4 120.45(16) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 118.89(15) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C6 C7 C2 120.48(15) . . ?
C6 C7 C8 130.80(14) . . ?
C2 C7 C8 108.72(13) . . ?
C9 C8 C13 119.92(16) . . ?
C9 C8 C7 131.21(15) . . ?
C13 C8 C7 108.86(13) . . ?
C10 C9 C8 118.71(16) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 121.00(15) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 120.64(18) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 118.38(16) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C8 121.35(14) . . ?
C12 C13 C1 128.19(14) . . ?
C8 C13 C1 110.42(14) . . ?
C15 C14 C19 121.06(14) . . ?
C15 C14 C1 128.34(13) . . ?
C19 C14 C1 110.60(12) . . ?
C14 C15 C16 118.75(15) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C17 120.53(16) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.96(15) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 118.62(15) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C14 120.08(15) . . ?
C18 C19 C20 131.06(14) . . ?
C14 C19 C20 108.83(13) . . ?
C21 C20 C25 120.47(15) . . ?
C21 C20 C19 130.91(14) . . ?
C25 C20 C19 108.61(12) . . ?
C22 C21 C20 118.62(15) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C23 C22 C21 120.89(14) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.75(15) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 118.65(15) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C20 120.62(13) . . ?
C24 C25 C1 128.73(13) . . ?
C20 C25 C1 110.65(12) . . ?
C27 C26 C39 119.41(14) . . ?
C27 C26 C3 119.93(13) . . ?
C39 C26 C3 120.63(13) . . ?
C28 C27 C26 121.40(15) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 121.03(15) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C40 118.66(14) . . ?
C28 C29 C30 122.57(16) . . ?
C40 C29 C30 118.76(15) . . ?
C31 C30 C29 121.25(17) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 121.55(16) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C32 C41 118.52(19) . . ?
C33 C32 C31 122.71(17) . . ?
C41 C32 C31 118.77(16) . . ?
C34 C33 C32 121.00(18) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.95(17) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 120.69(19) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C41 118.74(17) . . ?
C35 C36 C37 122.65(17) . . ?
C41 C36 C37 118.60(14) . . ?
C38 C37 C36 121.65(16) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C39 121.54(15) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C26 C39 C40 119.15(14) . . ?
C26 C39 C38 122.52(14) . . ?
C40 C39 C38 118.33(13) . . ?
C29 C40 C39 120.34(14) . . ?
C29 C40 C41 119.75(14) . . ?
C39 C40 C41 119.88(14) . . ?
C32 C41 C36 120.10(15) . . ?
C32 C41 C40 119.91(16) . . ?
C36 C41 C40 119.98(15) . . ?

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
C25 C1 C2 C3 55.5(2) . . . . ?
C14 C1 C2 C3 -61.37(19) . . . . ?
C13 C1 C2 C3 179.25(14) . . . . ?
C25 C1 C2 C7 -125.19(13) . . . . ?
C14 C1 C2 C7 117.94(13) . . . . ?
C13 C1 C2 C7 -1.44(15) . . . . ?
C7 C2 C3 C4 -1.5(2) . . . . ?
C1 C2 C3 C4 177.75(14) . . . . ?
C7 C2 C3 C26 178.32(13) . . . . ?
C1 C2 C3 C26 -2.4(2) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C26 C3 C4 C5 -179.32(15) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 -0.8(2) . . . . ?
C5 C6 C7 C2 -0.2(2) . . . . ?
C5 C6 C7 C8 -179.05(16) . . . . ?
C3 C2 C7 C6 1.4(2) . . . . ?
C1 C2 C7 C6 -177.99(13) . . . . ?
C3 C2 C7 C8 -179.55(13) . . . . ?
C1 C2 C7 C8 1.07(16) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C2 C7 C8 C9 -179.75(16) . . . . ?
C6 C7 C8 C13 178.74(16) . . . . ?
C2 C7 C8 C13 -0.19(17) . . . . ?
C13 C8 C9 C10 -0.8(2) . . . . ?
C7 C8 C9 C10 178.68(16) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C11 C12 C13 C8 -0.4(2) . . . . ?
C11 C12 C13 C1 -178.07(14) . . . . ?
C9 C8 C13 C12 0.8(2) . . . . ?
C7 C8 C13 C12 -178.80(14) . . . . ?
C9 C8 C13 C1 178.85(14) . . . . ?
C7 C8 C13 C1 -0.77(16) . . . . ?
C2 C1 C13 C12 179.18(15) . . . . ?
C25 C1 C13 C12 -55.8(2) . . . . ?
C14 C1 C13 C12 57.5(2) . . . . ?
C2 C1 C13 C8 1.32(15) . . . . ?
C25 C1 C13 C8 126.34(14) . . . . ?
C14 C1 C13 C8 -120.41(13) . . . . ?
C2 C1 C14 C15 -51.9(2) . . . . ?
C25 C1 C14 C15 -176.82(15) . . . . ?
C13 C1 C14 C15 62.2(2) . . . . ?
C2 C1 C14 C19 128.27(13) . . . . ?
C25 C1 C14 C19 3.32(15) . . . . ?
C13 C1 C14 C19 -117.69(14) . . . . ?
C19 C14 C15 C16 0.3(2) . . . . ?
C1 C14 C15 C16 -179.51(15) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C16 C17 C18 C19 0.7(2) . . . . ?
C17 C18 C19 C14 0.2(2) . . . . ?
C17 C18 C19 C20 -177.53(15) . . . . ?
C15 C14 C19 C18 -0.7(2) . . . . ?
C1 C14 C19 C18 179.14(13) . . . . ?
C15 C14 C19 C20 177.45(14) . . . . ?
C1 C14 C19 C20 -2.68(16) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C14 C19 C20 C21 -178.30(15) . . . . ?
C18 C19 C20 C25 178.67(15) . . . . ?
C14 C19 C20 C25 0.77(17) . . . . ?
C25 C20 C21 C22 -0.8(2) . . . . ?
C19 C20 C21 C22 178.13(15) . . . . ?
C20 C21 C22 C23 0.7(2) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
C23 C24 C25 C20 0.1(2) . . . . ?
C23 C24 C25 C1 179.86(14) . . . . ?
C21 C20 C25 C24 0.4(2) . . . . ?
C19 C20 C25 C24 -178.73(13) . . . . ?
C21 C20 C25 C1 -179.37(13) . . . . ?
C19 C20 C25 C1 1.45(16) . . . . ?
C2 C1 C25 C24 53.4(2) . . . . ?
C14 C1 C25 C24 177.36(15) . . . . ?
C13 C1 C25 C24 -63.7(2) . . . . ?
C2 C1 C25 C20 -126.79(14) . . . . ?
C14 C1 C25 C20 -2.84(15) . . . . ?
C13 C1 C25 C20 116.07(14) . . . . ?
C2 C3 C26 C27 81.90(19) . . . . ?
C4 C3 C26 C27 -98.29(18) . . . . ?
C2 C3 C26 C39 -99.93(17) . . . . ?
C4 C3 C26 C39 79.89(19) . . . . ?
C39 C26 C27 C28 -0.5(2) . . . . ?
C3 C26 C27 C28 177.67(14) . . . . ?
C26 C27 C28 C29 0.2(2) . . . . ?
C27 C28 C29 C40 0.5(2) . . . . ?
C27 C28 C29 C30 -178.55(15) . . . . ?
C28 C29 C30 C31 178.74(16) . . . . ?
C40 C29 C30 C31 -0.3(2) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C33 -179.57(17) . . . . ?
C30 C31 C32 C41 0.5(3) . . . . ?
C41 C32 C33 C34 -0.3(3) . . . . ?
C31 C32 C33 C34 179.81(17) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C34 C35 C36 C41 0.7(2) . . . . ?
C34 C35 C36 C37 -178.11(16) . . . . ?
C35 C36 C37 C38 178.14(15) . . . . ?
C41 C36 C37 C38 -0.7(2) . . . . ?
C36 C37 C38 C39 1.1(2) . . . . ?
C27 C26 C39 C40 0.2(2) . . . . ?
C3 C26 C39 C40 -178.00(13) . . . . ?
C27 C26 C39 C38 179.96(14) . . . . ?
C3 C26 C39 C38 1.8(2) . . . . ?
C37 C38 C39 C26 179.97(15) . . . . ?
C37 C38 C39 C40 -0.3(2) . . . . ?
C28 C29 C40 C39 -0.9(2) . . . . ?
C30 C29 C40 C39 178.26(14) . . . . ?
C28 C29 C40 C41 -179.15(14) . . . . ?
C30 C29 C40 C41 0.0(2) . . . . ?
C26 C39 C40 C29 0.5(2) . . . . ?
C38 C39 C40 C29 -179.27(14) . . . . ?
C26 C39 C40 C41 178.79(13) . . . . ?
C38 C39 C40 C41 -1.0(2) . . . . ?
C33 C32 C41 C36 0.2(2) . . . . ?
C31 C32 C41 C36 -179.91(15) . . . . ?
C33 C32 C41 C40 179.21(15) . . . . ?
C31 C32 C41 C40 -0.9(2) . . . . ?
C35 C36 C41 C32 -0.4(2) . . . . ?
C37 C36 C41 C32 178.50(14) . . . . ?
C35 C36 C41 C40 -179.44(14) . . . . ?
C37 C36 C41 C40 -0.6(2) . . . . ?
C29 C40 C41 C32 0.6(2) . . . . ?
C39 C40 C41 C32 -177.67(14) . . . . ?
C29 C40 C41 C36 179.68(14) . . . . ?
C39 C40 C41 C36 1.4(2) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2297377'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;University of Rennes 
France
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;

_audit_creation_date             2023-10-11T15:54:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            '	C39 H24'
_chemical_formula_moiety         '	C39 H24'
_chemical_formula_weight         492.58

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9288(11)
_cell_length_b                   14.5390(14)
_cell_length_c                   32.644(3)
_cell_angle_alpha                95.447(4)
_cell_angle_beta                 90.007(3)
_cell_angle_gamma                94.968(3)
_cell_volume                     5143.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9466
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.49
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  0.991

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.7032  0.7455                  #
# The ratio of these values is more reliable than their absolute values!       #
#------------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.017966
_diffrn_orient_matrix_ub_12      0.055053
_diffrn_orient_matrix_ub_13      0.019087
_diffrn_orient_matrix_ub_21      -0.062897
_diffrn_orient_matrix_ub_22      0.015628
_diffrn_orient_matrix_ub_23      -0.019875
_diffrn_orient_matrix_ub_31      -0.064479
_diffrn_orient_matrix_ub_32      -0.039181
_diffrn_orient_matrix_ub_33      0.0137
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_unetI/netI     0.131
_diffrn_reflns_number            148355
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.958
_reflns_Friedel_coverage         0
_reflns_number_total             22751
_reflns_number_gt                15134
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²+1.5459P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0036(2)
_refine_ls_number_reflns         22751
_refine_ls_number_parameters     1406
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.134
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 1.07790(12) 0.57434(9) 0.16676(4) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.97332(12) 0.57863(10) 0.19783(4) 0.0161(3) Uani 1 1 d . . . . .
C3 C 0.97258(13) 0.62684(10) 0.23636(5) 0.0211(3) Uani 1 1 d . . . . .
H3 H 1.043879 0.663324 0.247002 0.025 Uiso 1 1 calc R U . . .
C4 C 0.86527(14) 0.62092(11) 0.25932(5) 0.0255(4) Uani 1 1 d . . . . .
H4 H 0.863171 0.654089 0.285788 0.031 Uiso 1 1 calc R U . . .
C5 C 0.76102(14) 0.56690(11) 0.24388(5) 0.0258(4) Uani 1 1 d . . . . .
H5 H 0.688511 0.563662 0.259919 0.031 Uiso 1 1 calc R U . . .
C6 C 0.76190(13) 0.51791(10) 0.20546(5) 0.0219(3) Uani 1 1 d . . . . .
H6 H 0.691056 0.480423 0.195117 0.026 Uiso 1 1 calc R U . . .
C7 C 0.86844(12) 0.52455(10) 0.18224(4) 0.0166(3) Uani 1 1 d . . . . .
C8 C 0.89292(12) 0.48605(10) 0.14027(5) 0.0160(3) Uani 1 1 d . . . . .
C9 C 0.81534(12) 0.43210(10) 0.11210(5) 0.0198(3) Uani 1 1 d . . . . .
H9 H 0.734392 0.411178 0.119583 0.024 Uiso 1 1 calc R U . . .
C10 C 0.85850(13) 0.40936(10) 0.07277(5) 0.0230(3) Uani 1 1 d . . . . .
H10 H 0.806508 0.372929 0.053007 0.028 Uiso 1 1 calc R U . . .
C11 C 0.97747(13) 0.43964(10) 0.06215(5) 0.0207(3) Uani 1 1 d . . . . .
H11 H 1.005437 0.423515 0.035075 0.025 Uiso 1 1 calc R U . . .
C12 C 1.05706(12) 0.49335(10) 0.09042(4) 0.0164(3) Uani 1 1 d . . . . .
C13 C 1.01367(12) 0.51611(9) 0.12983(4) 0.0139(3) Uani 1 1 d . . . . .
C14 C 1.13645(12) 0.66867(9) 0.15677(4) 0.0147(3) Uani 1 1 d . . . . .
C15 C 1.07991(13) 0.74113(10) 0.14297(4) 0.0188(3) Uani 1 1 d . . . . .
H15 H 0.993635 0.736358 0.138417 0.023 Uiso 1 1 calc R U . . .
C16 C 1.15265(14) 0.82189(11) 0.13583(5) 0.0227(3) Uani 1 1 d . . . . .
H16 H 1.115387 0.872826 0.12648 0.027 Uiso 1 1 calc R U . . .
C17 C 1.27854(14) 0.82833(11) 0.14225(5) 0.0244(4) Uani 1 1 d . . . . .
H17 H 1.32653 0.883589 0.137037 0.029 Uiso 1 1 calc R U . . .
C18 C 1.33565(14) 0.75554(10) 0.15614(5) 0.0231(3) Uani 1 1 d . . . . .
H18 H 1.42208 0.760256 0.160317 0.028 Uiso 1 1 calc R U . . .
C19 C 1.26375(12) 0.67549(10) 0.16383(4) 0.0171(3) Uani 1 1 d . . . . .
C20 C 1.29645(12) 0.59010(10) 0.18000(4) 0.0163(3) Uani 1 1 d . . . . .
C21 C 1.40847(13) 0.56382(11) 0.19287(5) 0.0219(3) Uani 1 1 d . . . . .
H21 H 1.481981 0.602557 0.190043 0.026 Uiso 1 1 calc R U . . .
C22 C 1.41123(13) 0.48025(11) 0.20987(5) 0.0234(3) Uani 1 1 d . . . . .
H22 H 1.487461 0.461281 0.218426 0.028 Uiso 1 1 calc R U . . .
C23 C 1.30362(13) 0.42376(10) 0.21457(5) 0.0203(3) Uani 1 1 d . . . . .
H23 H 1.306875 0.367336 0.226854 0.024 Uiso 1 1 calc R U . . .
C24 C 1.19136(13) 0.44924(10) 0.20144(4) 0.0174(3) Uani 1 1 d . . . . .
H24 H 1.117852 0.410845 0.204748 0.021 Uiso 1 1 calc R U . . .
C25 C 1.18862(12) 0.53143(10) 0.18347(4) 0.0145(3) Uani 1 1 d . . . . .
C26 C 1.18379(12) 0.52351(10) 0.07676(4) 0.0166(3) Uani 1 1 d . . . . .
C27 C 1.28057(13) 0.46902(10) 0.08372(4) 0.0187(3) Uani 1 1 d . . . . .
C28 C 1.26328(14) 0.38619(11) 0.10417(5) 0.0224(3) Uani 1 1 d . . . . .
H28 H 1.183958 0.367066 0.113797 0.027 Uiso 1 1 calc R U . . .
C29 C 1.35824(15) 0.33438(12) 0.11007(5) 0.0293(4) Uani 1 1 d . . . . .
H29 H 1.344862 0.279996 0.124019 0.035 Uiso 1 1 calc R U . . .
C30 C 1.47720(15) 0.36085(13) 0.09556(6) 0.0356(4) Uani 1 1 d . . . . .
H30 H 1.542834 0.323867 0.099695 0.043 Uiso 1 1 calc R U . . .
C31 C 1.49782(14) 0.43846(13) 0.07585(6) 0.0344(4) Uani 1 1 d . . . . .
H31 H 1.577904 0.454937 0.066121 0.041 Uiso 1 1 calc R U . . .
C32 C 1.40159(13) 0.49602(11) 0.06940(5) 0.0249(4) Uani 1 1 d . . . . .
C33 C 1.42143(14) 0.57683(12) 0.04984(5) 0.0288(4) Uani 1 1 d . . . . .
H33 H 1.501802 0.595012 0.040833 0.035 Uiso 1 1 calc R U . . .
C34 C 1.32665(13) 0.63172(11) 0.04313(5) 0.0231(3) Uani 1 1 d . . . . .
C35 C 1.34748(15) 0.71653(12) 0.02418(5) 0.0301(4) Uani 1 1 d . . . . .
H35 H 1.428278 0.736553 0.016187 0.036 Uiso 1 1 calc R U . . .
C36 C 1.25399(16) 0.76858(12) 0.01748(5) 0.0312(4) Uani 1 1 d . . . . .
H36 H 1.270151 0.825576 0.005646 0.037 Uiso 1 1 calc R U . . .
C37 C 1.13226(16) 0.73878(11) 0.02797(5) 0.0281(4) Uani 1 1 d . . . . .
H37 H 1.066794 0.774345 0.02188 0.034 Uiso 1 1 calc R U . . .
C38 C 1.10820(14) 0.65921(11) 0.04680(5) 0.0218(3) Uani 1 1 d . . . . .
H38 H 1.026178 0.640645 0.054042 0.026 Uiso 1 1 calc R U . . .
C39 C 1.20425(13) 0.60366(10) 0.05575(4) 0.0188(3) Uani 1 1 d . . . . .
C40 C -0.08857(12) 0.92497(10) 0.33741(4) 0.0147(3) Uani 1 1 d . . . . .
C41 C 0.01681(12) 0.92113(10) 0.30664(5) 0.0170(3) Uani 1 1 d . . . . .
C42 C 0.01684(14) 0.87643(11) 0.26739(5) 0.0231(3) Uani 1 1 d . . . . .
H42 H -0.055553 0.842921 0.25589 0.028 Uiso 1 1 calc R U . . .
C43 C 0.12535(15) 0.88153(12) 0.24502(5) 0.0278(4) Uani 1 1 d . . . . .
H43 H 0.127215 0.850605 0.218076 0.033 Uiso 1 1 calc R U . . .
C44 C 0.23093(14) 0.93137(11) 0.26166(5) 0.0272(4) Uani 1 1 d . . . . .
H44 H 0.304235 0.933704 0.246013 0.033 Uiso 1 1 calc R U . . .
C45 C 0.23074(13) 0.97756(10) 0.30065(5) 0.0230(3) Uani 1 1 d . . . . .
H45 H 0.302651 1.012453 0.311756 0.028 Uiso 1 1 calc R U . . .
C46 C 0.12258(12) 0.97184(10) 0.32337(5) 0.0169(3) Uani 1 1 d . . . . .
C47 C 0.09801(12) 1.00717(10) 0.36568(5) 0.0165(3) Uani 1 1 d . . . . .
C48 C 0.17695(13) 1.05581(10) 0.39494(5) 0.0212(3) Uani 1 1 d . . . . .
H48 H 0.258798 1.075556 0.387959 0.025 Uiso 1 1 calc R U . . .
C49 C 0.13436(13) 1.07513(10) 0.43459(5) 0.0228(3) Uani 1 1 d . . . . .
H49 H 0.187026 1.10868 0.454992 0.027 Uiso 1 1 calc R U . . .
C50 C 0.01475(13) 1.04543(10) 0.44443(5) 0.0200(3) Uani 1 1 d . . . . .
H50 H -0.012935 1.058789 0.471763 0.024 Uiso 1 1 calc R U . . .
C51 C -0.06643(12) 0.99627(9) 0.41522(4) 0.0156(3) Uani 1 1 d . . . . .
C52 C -0.02397(12) 0.97871(9) 0.37534(4) 0.0149(3) Uani 1 1 d . . . . .
C53 C -0.19675(12) 0.97070(10) 0.32068(4) 0.0158(3) Uani 1 1 d . . . . .
C54 C -0.19628(13) 1.05466(10) 0.30406(5) 0.0200(3) Uani 1 1 d . . . . .
H54 H -0.122301 1.093734 0.302891 0.024 Uiso 1 1 calc R U . . .
C55 C -0.30543(14) 1.08100(11) 0.28912(5) 0.0233(3) Uani 1 1 d . . . . .
H55 H -0.306151 1.13852 0.277572 0.028 Uiso 1 1 calc R U . . .
C56 C -0.41414(14) 1.02385(11) 0.29088(5) 0.0241(3) Uani 1 1 d . . . . .
H56 H -0.488328 1.043003 0.280683 0.029 Uiso 1 1 calc R U . . .
C57 C -0.41513(13) 0.93952(11) 0.30734(5) 0.0230(3) Uani 1 1 d . . . . .
H57 H -0.489432 0.900901 0.308727 0.028 Uiso 1 1 calc R U . . .
C58 C -0.30539(12) 0.91226(10) 0.32181(4) 0.0173(3) Uani 1 1 d . . . . .
C59 C -0.27695(13) 0.82640(10) 0.33831(4) 0.0179(3) Uani 1 1 d . . . . .
C60 C -0.35203(14) 0.74835(11) 0.34672(5) 0.0249(4) Uani 1 1 d . . . . .
H60 H -0.43796 0.744509 0.341568 0.03 Uiso 1 1 calc R U . . .
C61 C -0.29873(15) 0.67626(11) 0.36278(5) 0.0282(4) Uani 1 1 d . . . . .
H61 H -0.349042 0.622928 0.36909 0.034 Uiso 1 1 calc R U . . .
C62 C -0.17338(15) 0.68082(11) 0.36977(5) 0.0271(4) Uani 1 1 d . . . . .
H62 H -0.138741 0.63007 0.3803 0.033 Uiso 1 1 calc R U . . .
C63 C -0.09726(14) 0.75860(10) 0.36160(5) 0.0214(3) Uani 1 1 d . . . . .
H63 H -0.011202 0.761598 0.36639 0.026 Uiso 1 1 calc R U . . .
C64 C -0.15012(12) 0.83112(10) 0.34639(4) 0.0157(3) Uani 1 1 d . . . . .
C65 C -0.19234(12) 0.96334(10) 0.42884(4) 0.0167(3) Uani 1 1 d . . . . .
C66 C -0.20828(13) 0.88190(10) 0.44938(4) 0.0183(3) Uani 1 1 d . . . . .
C67 C -0.10926(14) 0.82851(11) 0.45753(5) 0.0222(3) Uani 1 1 d . . . . .
H67 H -0.028642 0.848229 0.449246 0.027 Uiso 1 1 calc R U . . .
C68 C -0.12802(16) 0.74971(12) 0.47697(5) 0.0286(4) Uani 1 1 d . . . . .
H68 H -0.06051 0.715492 0.482331 0.034 Uiso 1 1 calc R U . . .
C69 C -0.24775(17) 0.71844(12) 0.48928(5) 0.0334(4) Uani 1 1 d . . . . .
H69 H -0.260231 0.662658 0.502275 0.04 Uiso 1 1 calc R U . . .
C70 C -0.34431(16) 0.76758(12) 0.48261(5) 0.0317(4) Uani 1 1 d . . . . .
H70 H -0.423756 0.746142 0.491352 0.038 Uiso 1 1 calc R U . . .
C71 C -0.32901(13) 0.85088(11) 0.46273(5) 0.0236(4) Uani 1 1 d . . . . .
C72 C -0.42693(14) 0.90294(12) 0.45630(5) 0.0287(4) Uani 1 1 d . . . . .
H72 H -0.506482 0.88213 0.465181 0.034 Uiso 1 1 calc R U . . .
C73 C -0.41160(13) 0.98445(12) 0.43729(5) 0.0257(4) Uani 1 1 d . . . . .
C74 C -0.51082(15) 1.03956(13) 0.43167(6) 0.0390(5) Uani 1 1 d . . . . .
H74 H -0.590325 1.020199 0.441069 0.047 Uiso 1 1 calc R U . . .
C75 C -0.49364(16) 1.11895(13) 0.41317(7) 0.0436(5) Uani 1 1 d . . . . .
H75 H -0.561361 1.154292 0.409593 0.052 Uiso 1 1 calc R U . . .
C76 C -0.37626(16) 1.15024(12) 0.39904(6) 0.0345(4) Uani 1 1 d . . . . .
H76 H -0.365486 1.206434 0.386286 0.041 Uiso 1 1 calc R U . . .
C77 C -0.27910(14) 1.09987(11) 0.40373(5) 0.0240(3) Uani 1 1 d . . . . .
H77 H -0.2008 1.121412 0.394053 0.029 Uiso 1 1 calc R U . . .
C78 C -0.29183(13) 1.01533(10) 0.42284(5) 0.0194(3) Uani 1 1 d . . . . .
C79 C 0.73748(12) -0.08952(10) 0.08553(4) 0.0170(3) Uani 1 1 d . . . . .
C80 C 0.73737(13) -0.18213(10) 0.05995(5) 0.0199(3) Uani 1 1 d . . . . .
C81 C 0.73879(15) -0.19989(12) 0.01766(5) 0.0280(4) Uani 1 1 d . . . . .
H81 H 0.734483 -0.150997 0.000505 0.034 Uiso 1 1 calc R U . . .
C82 C 0.74662(15) -0.29042(12) 0.00060(5) 0.0323(4) Uani 1 1 d . . . . .
H82 H 0.746673 -0.303422 -0.028477 0.039 Uiso 1 1 calc R U . . .
C83 C 0.75436(14) -0.36213(12) 0.02541(6) 0.0291(4) Uani 1 1 d . . . . .
H83 H 0.761486 -0.423374 0.013202 0.035 Uiso 1 1 calc R U . . .
C84 C 0.75175(13) -0.34496(11) 0.06799(5) 0.0239(3) Uani 1 1 d . . . . .
H84 H 0.756589 -0.393928 0.085075 0.029 Uiso 1 1 calc R U . . .
C85 C 0.74191(12) -0.25447(10) 0.08511(5) 0.0192(3) Uani 1 1 d . . . . .
C86 C 0.73710(12) -0.21610(10) 0.12810(5) 0.0179(3) Uani 1 1 d . . . . .
C87 C 0.72961(13) -0.26099(10) 0.16375(5) 0.0219(3) Uani 1 1 d . . . . .
H87 H 0.728776 -0.326593 0.162439 0.026 Uiso 1 1 calc R U . . .
C88 C 0.72337(14) -0.20870(11) 0.20129(5) 0.0238(3) Uani 1 1 d . . . . .
H88 H 0.717573 -0.238599 0.225951 0.029 Uiso 1 1 calc R U . . .
C89 C 0.72556(13) -0.11247(10) 0.20309(5) 0.0209(3) Uani 1 1 d . . . . .
H89 H 0.722171 -0.077606 0.22913 0.025 Uiso 1 1 calc R U . . .
C90 C 0.73264(12) -0.06583(10) 0.16737(5) 0.0163(3) Uani 1 1 d . . . . .
C91 C 0.73764(12) -0.11892(10) 0.12964(4) 0.0157(3) Uani 1 1 d . . . . .
C92 C 0.63062(13) -0.03235(10) 0.07840(4) 0.0188(3) Uani 1 1 d . . . . .
C93 C 0.50662(14) -0.06020(12) 0.07811(5) 0.0281(4) Uani 1 1 d . . . . .
H93 H 0.478448 -0.122634 0.081558 0.034 Uiso 1 1 calc R U . . .
C94 C 0.42409(16) 0.00490(15) 0.07267(6) 0.0398(5) Uani 1 1 d . . . . .
H94 H 0.338407 -0.013123 0.072267 0.048 Uiso 1 1 calc R U . . .
C95 C 0.46540(17) 0.09623(15) 0.06780(6) 0.0428(5) Uani 1 1 d . . . . .
H95 H 0.407526 0.140272 0.064722 0.051 Uiso 1 1 calc R U . . .
C96 C 0.58975(16) 0.12398(12) 0.06738(5) 0.0336(4) Uani 1 1 d . . . . .
H96 H 0.617465 0.186422 0.063769 0.04 Uiso 1 1 calc R U . . .
C97 C 0.67332(14) 0.05914(11) 0.07233(5) 0.0226(3) Uani 1 1 d . . . . .
C98 C 0.80731(14) 0.06528(11) 0.07040(5) 0.0221(3) Uani 1 1 d . . . . .
C99 C 0.89342(16) 0.13833(12) 0.06301(5) 0.0341(4) Uani 1 1 d . . . . .
H99 H 0.868823 0.199002 0.061445 0.041 Uiso 1 1 calc R U . . .
C100 C 1.01498(17) 0.12092(14) 0.05800(6) 0.0440(5) Uani 1 1 d . . . . .
H100 H 1.074371 0.17022 0.053061 0.053 Uiso 1 1 calc R U . . .
C101 C 1.05136(16) 0.03317(14) 0.06007(6) 0.0414(5) Uani 1 1 d . . . . .
H101 H 1.134628 0.021935 0.055035 0.05 Uiso 1 1 calc R U . . .
C102 C 0.96734(14) -0.03947(12) 0.06949(5) 0.0290(4) Uani 1 1 d . . . . .
H102 H 0.992944 -0.099591 0.071768 0.035 Uiso 1 1 calc R U . . .
C103 C 0.84634(13) -0.02199(10) 0.07541(4) 0.0194(3) Uani 1 1 d . . . . .
C104 C 0.73294(13) 0.03776(10) 0.17203(4) 0.0163(3) Uani 1 1 d . . . . .
C105 C 0.62229(13) 0.07928(10) 0.17910(4) 0.0174(3) Uani 1 1 d . . . . .
C106 C 0.50663(13) 0.02619(10) 0.18159(5) 0.0208(3) Uani 1 1 d . . . . .
H106 H 0.503045 -0.03956 0.177469 0.025 Uiso 1 1 calc R U . . .
C107 C 0.40154(14) 0.06814(11) 0.18976(5) 0.0265(4) Uani 1 1 d . . . . .
H107 H 0.325747 0.031316 0.19114 0.032 Uiso 1 1 calc R U . . .
C108 C 0.40374(15) 0.16566(12) 0.19622(5) 0.0307(4) Uani 1 1 d . . . . .
H108 H 0.32999 0.193938 0.202539 0.037 Uiso 1 1 calc R U . . .
C109 C 0.51080(15) 0.21901(12) 0.19343(5) 0.0294(4) Uani 1 1 d . . . . .
H109 H 0.511034 0.284605 0.197419 0.035 Uiso 1 1 calc R U . . .
C110 C 0.62330(14) 0.17831(10) 0.18458(5) 0.0216(3) Uani 1 1 d . . . . .
C111 C 0.73416(14) 0.23225(11) 0.18155(5) 0.0257(4) Uani 1 1 d . . . . .
H111 H 0.734325 0.297891 0.184001 0.031 Uiso 1 1 calc R U . . .
C112 C 0.84434(14) 0.19245(10) 0.17505(5) 0.0226(3) Uani 1 1 d . . . . .
C113 C 0.95799(14) 0.24781(12) 0.17222(6) 0.0310(4) Uani 1 1 d . . . . .
H113 H 0.958269 0.313365 0.173368 0.037 Uiso 1 1 calc R U . . .
C114 C 1.06525(15) 0.20803(12) 0.16793(6) 0.0361(4) Uani 1 1 d . . . . .
H114 H 1.140069 0.245824 0.166096 0.043 Uiso 1 1 calc R U . . .
C115 C 1.06674(15) 0.11045(12) 0.16616(6) 0.0345(4) Uani 1 1 d . . . . .
H115 H 1.142851 0.083489 0.163732 0.041 Uiso 1 1 calc R U . . .
C116 C 0.96053(14) 0.05482(11) 0.16790(5) 0.0256(4) Uani 1 1 d . . . . .
H116 H 0.963386 -0.010505 0.166636 0.031 Uiso 1 1 calc R U . . .
C117 C 0.84505(13) 0.09333(10) 0.17158(5) 0.0196(3) Uani 1 1 d . . . . .
C118 C 0.25101(13) 0.56472(10) 0.41016(5) 0.0203(3) Uani 1 1 d . . . . .
C119 C 0.23295(14) 0.65025(11) 0.43956(5) 0.0244(3) Uani 1 1 d . . . . .
C120 C 0.21611(15) 0.65589(13) 0.48165(5) 0.0342(4) Uani 1 1 d . . . . .
H120 H 0.208818 0.601461 0.495744 0.041 Uiso 1 1 calc R U . . .
C121 C 0.21008(16) 0.74259(15) 0.50289(6) 0.0411(5) Uani 1 1 d . . . . .
H121 H 0.199408 0.747634 0.531872 0.049 Uiso 1 1 calc R U . . .
C122 C 0.21946(15) 0.82213(14) 0.48226(6) 0.0380(5) Uani 1 1 d . . . . .
H122 H 0.215671 0.880978 0.497352 0.046 Uiso 1 1 calc R U . . .
C123 C 0.23429(14) 0.81681(12) 0.43991(6) 0.0304(4) Uani 1 1 d . . . . .
H123 H 0.23949 0.871195 0.425784 0.037 Uiso 1 1 calc R U . . .
C124 C 0.24138(13) 0.72977(11) 0.41862(5) 0.0235(3) Uani 1 1 d . . . . .
C125 C 0.25848(13) 0.70286(10) 0.37470(5) 0.0208(3) Uani 1 1 d . . . . .
C126 C 0.26926(14) 0.75696(11) 0.34181(5) 0.0255(4) Uani 1 1 d . . . . .
H126 H 0.268799 0.822474 0.346158 0.031 Uiso 1 1 calc R U . . .
C127 C 0.28068(14) 0.71348(11) 0.30258(5) 0.0259(4) Uani 1 1 d . . . . .
H127 H 0.288974 0.749488 0.279772 0.031 Uiso 1 1 calc R U . . .
C128 C 0.28010(13) 0.61766(11) 0.29629(5) 0.0229(3) Uani 1 1 d . . . . .
H128 H 0.286416 0.589154 0.26905 0.027 Uiso 1 1 calc R U . . .
C129 C 0.27046(12) 0.56186(10) 0.32907(5) 0.0176(3) Uani 1 1 d . . . . .
C130 C 0.26099(12) 0.60612(10) 0.36858(5) 0.0176(3) Uani 1 1 d . . . . .
C131 C 0.36719(14) 0.51971(10) 0.42075(5) 0.0207(3) Uani 1 1 d . . . . .
C132 C 0.48389(14) 0.56176(12) 0.42918(5) 0.0277(4) Uani 1 1 d . . . . .
H132 H 0.500191 0.626931 0.428827 0.033 Uiso 1 1 calc R U . . .
C133 C 0.57685(17) 0.50758(14) 0.43818(6) 0.0377(4) Uani 1 1 d . . . . .
H133 H 0.657477 0.535768 0.443939 0.045 Uiso 1 1 calc R U . . .
C134 C 0.55316(18) 0.41356(15) 0.43880(6) 0.0425(5) Uani 1 1 d . . . . .
H134 H 0.618029 0.377269 0.444729 0.051 Uiso 1 1 calc R U . . .
C135 C 0.43636(19) 0.37057(13) 0.43094(6) 0.0386(5) Uani 1 1 d . . . . .
H135 H 0.420849 0.305396 0.431513 0.046 Uiso 1 1 calc R U . . .
C136 C 0.34182(15) 0.42445(11) 0.42218(5) 0.0262(4) Uani 1 1 d . . . . .
C137 C 0.20996(16) 0.40140(11) 0.41499(5) 0.0301(4) Uani 1 1 d . . . . .
C138 C 0.1400(2) 0.31661(14) 0.41284(6) 0.0465(5) Uani 1 1 d . . . . .
H138 H 0.177805 0.260915 0.415241 0.056 Uiso 1 1 calc R U . . .
C139 C 0.0158(2) 0.31470(17) 0.40721(7) 0.0620(7) Uani 1 1 d . . . . .
H139 H -0.032708 0.256953 0.405415 0.074 Uiso 1 1 calc R U . . .
C140 C -0.0403(2) 0.39501(19) 0.40408(7) 0.0619(7) Uani 1 1 d . . . . .
H140 H -0.126985 0.392071 0.400851 0.074 Uiso 1 1 calc R U . . .
C141 C 0.02916(16) 0.48133(15) 0.40562(6) 0.0438(5) Uani 1 1 d . . . . .
H141 H -0.009123 0.5369 0.403429 0.053 Uiso 1 1 calc R U . . .
C142 C 0.15412(14) 0.48268(12) 0.41040(5) 0.0262(4) Uani 1 1 d . . . . .
C143 C 0.27028(13) 0.45877(10) 0.31985(4) 0.0179(3) Uani 1 1 d . . . . .
C144 C 0.38194(13) 0.41711(10) 0.32027(4) 0.0186(3) Uani 1 1 d . . . . .
C145 C 0.49730(13) 0.46993(11) 0.32773(5) 0.0217(3) Uani 1 1 d . . . . .
H145 H 0.49946 0.535465 0.332934 0.026 Uiso 1 1 calc R U . . .
C146 C 0.60434(14) 0.42849(11) 0.32756(5) 0.0274(4) Uani 1 1 d . . . . .
H146 H 0.680037 0.46527 0.332384 0.033 Uiso 1 1 calc R U . . .
C147 C 0.60350(15) 0.33102(12) 0.32025(6) 0.0319(4) Uani 1 1 d . . . . .
H147 H 0.678537 0.302612 0.320512 0.038 Uiso 1 1 calc R U . . .
C148 C 0.49624(15) 0.27791(12) 0.31288(6) 0.0306(4) Uani 1 1 d . . . . .
H148 H 0.49711 0.212467 0.30823 0.037 Uiso 1 1 calc R U . . .
C149 C 0.38203(14) 0.31838(10) 0.31197(5) 0.0228(3) Uani 1 1 d . . . . .
C150 C 0.27176(14) 0.26551(11) 0.30199(5) 0.0262(4) Uani 1 1 d . . . . .
H150 H 0.271446 0.199994 0.297297 0.031 Uiso 1 1 calc R U . . .
C151 C 0.16197(14) 0.30639(10) 0.29871(5) 0.0236(4) Uani 1 1 d . . . . .
C152 C 0.05137(15) 0.25323(12) 0.28504(5) 0.0321(4) Uani 1 1 d . . . . .
H152 H 0.051145 0.187911 0.279333 0.039 Uiso 1 1 calc R U . . .
C153 C -0.05335(15) 0.29438(12) 0.28006(6) 0.0349(4) Uani 1 1 d . . . . .
H153 H -0.126013 0.257794 0.270723 0.042 Uiso 1 1 calc R U . . .
C154 C -0.05548(15) 0.39131(12) 0.28864(5) 0.0310(4) Uani 1 1 d . . . . .
H154 H -0.129272 0.41949 0.284648 0.037 Uiso 1 1 calc R U . . .
C155 C 0.04739(14) 0.44471(11) 0.30260(5) 0.0249(4) Uani 1 1 d . . . . .
H155 H 0.043862 0.509563 0.308938 0.03 Uiso 1 1 calc R U . . .
C156 C 0.16038(13) 0.40465(10) 0.30784(5) 0.0204(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C14 1.5263(17) . ?
C1 C2 1.5294(18) . ?
C1 C25 1.5318(19) . ?
C1 C13 1.538(2) . ?
C2 C3 1.381(2) . ?
C2 C7 1.3996(19) . ?
C3 C4 1.393(2) . ?
C3 H3 0.95 . ?
C4 C5 1.392(2) . ?
C4 H4 0.95 . ?
C5 C6 1.383(2) . ?
C5 H5 0.95 . ?
C6 C7 1.3908(19) . ?
C6 H6 0.95 . ?
C7 C8 1.464(2) . ?
C8 C9 1.388(2) . ?
C8 C13 1.4060(17) . ?
C9 C10 1.388(2) . ?
C9 H9 0.95 . ?
C10 C11 1.3909(19) . ?
C10 H10 0.95 . ?
C11 C12 1.401(2) . ?
C11 H11 0.95 . ?
C12 C13 1.391(2) . ?
C12 C26 1.4971(18) . ?
C14 C15 1.377(2) . ?
C14 C19 1.4036(19) . ?
C15 C16 1.3983(19) . ?
C15 H15 0.95 . ?
C16 C17 1.385(2) . ?
C16 H16 0.95 . ?
C17 C18 1.386(2) . ?
C17 H17 0.95 . ?
C18 C19 1.3901(18) . ?
C18 H18 0.95 . ?
C19 C20 1.466(2) . ?
C20 C21 1.390(2) . ?
C20 C25 1.4048(17) . ?
C21 C22 1.386(2) . ?
C21 H21 0.95 . ?
C22 C23 1.3921(19) . ?
C22 H22 0.95 . ?
C23 C24 1.391(2) . ?
C23 H23 0.95 . ?
C24 C25 1.3826(19) . ?
C24 H24 0.95 . ?
C26 C27 1.406(2) . ?
C26 C39 1.409(2) . ?
C27 C28 1.430(2) . ?
C27 C32 1.4378(19) . ?
C28 C29 1.358(2) . ?
C28 H28 0.95 . ?
C29 C30 1.418(2) . ?
C29 H29 0.95 . ?
C30 C31 1.353(3) . ?
C30 H30 0.95 . ?
C31 C32 1.427(2) . ?
C31 H31 0.95 . ?
C32 C33 1.390(2) . ?
C33 C34 1.391(2) . ?
C33 H33 0.95 . ?
C34 C35 1.432(2) . ?
C34 C39 1.4364(19) . ?
C35 C36 1.353(2) . ?
C35 H35 0.95 . ?
C36 C37 1.415(2) . ?
C36 H36 0.95 . ?
C37 C38 1.367(2) . ?
C37 H37 0.95 . ?
C38 C39 1.425(2) . ?
C38 H38 0.95 . ?
C40 C64 1.5222(18) . ?
C40 C41 1.5295(19) . ?
C40 C53 1.531(2) . ?
C40 C52 1.537(2) . ?
C41 C42 1.381(2) . ?
C41 C46 1.3978(19) . ?
C42 C43 1.393(2) . ?
C42 H42 0.95 . ?
C43 C44 1.390(2) . ?
C43 H43 0.95 . ?
C44 C45 1.382(2) . ?
C44 H44 0.95 . ?
C45 C46 1.3962(19) . ?
C45 H45 0.95 . ?
C46 C47 1.460(2) . ?
C47 C48 1.387(2) . ?
C47 C52 1.4060(18) . ?
C48 C49 1.387(2) . ?
C48 H48 0.95 . ?
C49 C50 1.3882(19) . ?
C49 H49 0.95 . ?
C50 C51 1.403(2) . ?
C50 H50 0.95 . ?
C51 C52 1.390(2) . ?
C51 C65 1.4988(17) . ?
C53 C54 1.382(2) . ?
C53 C58 1.4015(18) . ?
C54 C55 1.386(2) . ?
C54 H54 0.95 . ?
C55 C56 1.394(2) . ?
C55 H55 0.95 . ?
C56 C57 1.384(2) . ?
C56 H56 0.95 . ?
C57 C58 1.392(2) . ?
C57 H57 0.95 . ?
C58 C59 1.463(2) . ?
C59 C60 1.3907(18) . ?
C59 C64 1.406(2) . ?
C60 C61 1.387(2) . ?
C60 H60 0.95 . ?
C61 C62 1.384(2) . ?
C61 H61 0.95 . ?
C62 C63 1.3914(19) . ?
C62 H62 0.95 . ?
C63 C64 1.377(2) . ?
C63 H63 0.95 . ?
C65 C78 1.401(2) . ?
C65 C66 1.413(2) . ?
C66 C67 1.424(2) . ?
C66 C71 1.4384(19) . ?
C67 C68 1.362(2) . ?
C67 H67 0.95 . ?
C68 C69 1.418(2) . ?
C68 H68 0.95 . ?
C69 C70 1.353(3) . ?
C69 H69 0.95 . ?
C70 C71 1.425(2) . ?
C70 H70 0.95 . ?
C71 C72 1.390(2) . ?
C72 C73 1.387(2) . ?
C72 H72 0.95 . ?
C73 C74 1.425(2) . ?
C73 C78 1.4407(19) . ?
C74 C75 1.352(3) . ?
C74 H74 0.95 . ?
C75 C76 1.416(3) . ?
C75 H75 0.95 . ?
C76 C77 1.358(2) . ?
C76 H76 0.95 . ?
C77 C78 1.427(2) . ?
C77 H77 0.95 . ?
C79 C80 1.515(2) . ?
C79 C92 1.521(2) . ?
C79 C103 1.5322(18) . ?
C79 C91 1.5405(19) . ?
C80 C81 1.380(2) . ?
C80 C85 1.399(2) . ?
C81 C82 1.389(2) . ?
C81 H81 0.95 . ?
C82 C83 1.388(2) . ?
C82 H82 0.95 . ?
C83 C84 1.389(2) . ?
C83 H83 0.95 . ?
C84 C85 1.393(2) . ?
C84 H84 0.95 . ?
C85 C86 1.463(2) . ?
C86 C87 1.386(2) . ?
C86 C91 1.408(2) . ?
C87 C88 1.384(2) . ?
C87 H87 0.95 . ?
C88 C89 1.393(2) . ?
C88 H88 0.95 . ?
C89 C90 1.4024(19) . ?
C89 H89 0.95 . ?
C90 C91 1.394(2) . ?
C90 C104 1.499(2) . ?
C92 C93 1.380(2) . ?
C92 C97 1.403(2) . ?
C93 C94 1.386(2) . ?
C93 H93 0.95 . ?
C94 C95 1.389(3) . ?
C94 H94 0.95 . ?
C95 C96 1.384(3) . ?
C95 H95 0.95 . ?
C96 C97 1.388(2) . ?
C96 H96 0.95 . ?
C97 C98 1.461(2) . ?
C98 C99 1.396(2) . ?
C98 C103 1.397(2) . ?
C99 C100 1.381(3) . ?
C99 H99 0.95 . ?
C100 C101 1.376(3) . ?
C100 H100 0.95 . ?
C101 C102 1.395(2) . ?
C101 H101 0.95 . ?
C102 C103 1.378(2) . ?
C102 H102 0.95 . ?
C104 C105 1.407(2) . ?
C104 C117 1.4089(18) . ?
C105 C106 1.4294(19) . ?
C105 C110 1.433(2) . ?
C106 C107 1.361(2) . ?
C106 H106 0.95 . ?
C107 C108 1.412(2) . ?
C107 H107 0.95 . ?
C108 C109 1.355(2) . ?
C108 H108 0.95 . ?
C109 C110 1.428(2) . ?
C109 H109 0.95 . ?
C110 C111 1.394(2) . ?
C111 C112 1.388(2) . ?
C111 H111 0.95 . ?
C112 C113 1.428(2) . ?
C112 C117 1.435(2) . ?
C113 C114 1.353(2) . ?
C113 H113 0.95 . ?
C114 C115 1.416(2) . ?
C114 H114 0.95 . ?
C115 C116 1.360(2) . ?
C115 H115 0.95 . ?
C116 C117 1.425(2) . ?
C116 H116 0.95 . ?
C118 C119 1.524(2) . ?
C118 C142 1.526(2) . ?
C118 C131 1.532(2) . ?
C118 C130 1.536(2) . ?
C119 C120 1.382(2) . ?
C119 C124 1.394(2) . ?
C120 C121 1.387(3) . ?
C120 H120 0.95 . ?
C121 C122 1.389(3) . ?
C121 H121 0.95 . ?
C122 C123 1.388(3) . ?
C122 H122 0.95 . ?
C123 C124 1.393(2) . ?
C123 H123 0.95 . ?
C124 C125 1.466(2) . ?
C125 C126 1.389(2) . ?
C125 C130 1.404(2) . ?
C126 C127 1.384(2) . ?
C126 H126 0.95 . ?
C127 C128 1.388(2) . ?
C127 H127 0.95 . ?
C128 C129 1.4013(19) . ?
C128 H128 0.95 . ?
C129 C130 1.394(2) . ?
C129 C143 1.500(2) . ?
C131 C132 1.382(2) . ?
C131 C136 1.394(2) . ?
C132 C133 1.386(2) . ?
C132 H132 0.95 . ?
C133 C134 1.371(3) . ?
C133 H133 0.95 . ?
C134 C135 1.385(3) . ?
C134 H134 0.95 . ?
C135 C136 1.395(2) . ?
C135 H135 0.95 . ?
C136 C137 1.465(2) . ?
C137 C138 1.389(2) . ?
C137 C142 1.396(2) . ?
C138 C139 1.368(3) . ?
C138 H138 0.95 . ?
C139 C140 1.377(3) . ?
C139 H139 0.95 . ?
C140 C141 1.406(3) . ?
C140 H140 0.95 . ?
C141 C142 1.373(2) . ?
C141 H141 0.95 . ?
C143 C144 1.409(2) . ?
C143 C156 1.412(2) . ?
C144 C145 1.427(2) . ?
C144 C149 1.435(2) . ?
C145 C146 1.361(2) . ?
C145 H145 0.95 . ?
C146 C147 1.414(2) . ?
C146 H146 0.95 . ?
C147 C148 1.355(2) . ?
C147 H147 0.95 . ?
C148 C149 1.427(2) . ?
C148 H148 0.95 . ?
C149 C150 1.393(2) . ?
C150 C151 1.393(2) . ?
C150 H150 0.95 . ?
C151 C152 1.425(2) . ?
C151 C156 1.433(2) . ?
C152 C153 1.353(2) . ?
C152 H152 0.95 . ?
C153 C154 1.413(2) . ?
C153 H153 0.95 . ?
C154 C155 1.362(2) . ?
C154 H154 0.95 . ?
C155 C156 1.427(2) . ?
C155 H155 0.95 . ?

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
C14 C1 C2 114.68(12) . . ?
C14 C1 C25 101.32(10) . . ?
C2 C1 C25 112.07(11) . . ?
C14 C1 C13 114.03(11) . . ?
C2 C1 C13 101.38(10) . . ?
C25 C1 C13 113.92(12) . . ?
C3 C2 C7 120.64(13) . . ?
C3 C2 C1 128.79(13) . . ?
C7 C2 C1 110.57(13) . . ?
C2 C3 C4 118.70(14) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.69(15) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.70(13) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 118.77(14) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C6 C7 C2 120.49(14) . . ?
C6 C7 C8 130.53(13) . . ?
C2 C7 C8 108.91(11) . . ?
C9 C8 C13 121.29(14) . . ?
C9 C8 C7 129.71(12) . . ?
C13 C8 C7 108.93(12) . . ?
C8 C9 C10 118.63(12) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C9 C10 C11 120.34(14) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 121.58(14) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 118.02(12) . . ?
C13 C12 C26 123.41(12) . . ?
C11 C12 C26 118.57(13) . . ?
C12 C13 C8 120.13(13) . . ?
C12 C13 C1 129.85(11) . . ?
C8 C13 C1 110.00(12) . . ?
C15 C14 C19 121.13(12) . . ?
C15 C14 C1 128.29(12) . . ?
C19 C14 C1 110.58(12) . . ?
C14 C15 C16 118.35(13) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C17 C16 C15 120.64(14) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 121.13(13) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 118.57(14) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C14 120.17(14) . . ?
C18 C19 C20 130.97(13) . . ?
C14 C19 C20 108.84(11) . . ?
C21 C20 C25 120.10(13) . . ?
C21 C20 C19 131.32(12) . . ?
C25 C20 C19 108.51(12) . . ?
C22 C21 C20 118.96(13) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 120.78(14) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.55(14) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 118.84(12) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C20 120.69(13) . . ?
C24 C25 C1 128.73(12) . . ?
C20 C25 C1 110.54(12) . . ?
C27 C26 C39 120.67(13) . . ?
C27 C26 C12 119.24(12) . . ?
C39 C26 C12 120.05(13) . . ?
C26 C27 C28 122.46(13) . . ?
C26 C27 C32 119.41(13) . . ?
C28 C27 C32 118.12(14) . . ?
C29 C28 C27 121.17(14) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.51(16) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 120.42(16) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 121.28(15) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 122.12(14) . . ?
C33 C32 C27 119.38(15) . . ?
C31 C32 C27 118.50(14) . . ?
C34 C33 C32 121.70(14) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 121.85(14) . . ?
C33 C34 C39 119.57(14) . . ?
C35 C34 C39 118.58(15) . . ?
C36 C35 C34 121.07(14) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.49(15) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 120.50(16) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 121.02(14) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C26 C39 C38 122.61(13) . . ?
C26 C39 C34 119.18(14) . . ?
C38 C39 C34 118.21(13) . . ?
C64 C40 C41 115.14(12) . . ?
C64 C40 C53 101.45(11) . . ?
C41 C40 C53 111.60(11) . . ?
C64 C40 C52 112.89(11) . . ?
C41 C40 C52 101.47(11) . . ?
C53 C40 C52 114.87(12) . . ?
C42 C41 C46 120.87(13) . . ?
C42 C41 C40 128.68(13) . . ?
C46 C41 C40 110.45(13) . . ?
C41 C42 C43 118.53(14) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C44 C43 C42 120.75(16) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C43 120.91(14) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 118.57(14) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C45 C46 C41 120.36(14) . . ?
C45 C46 C47 130.52(13) . . ?
C41 C46 C47 109.01(12) . . ?
C48 C47 C52 121.28(14) . . ?
C48 C47 C46 129.55(13) . . ?
C52 C47 C46 109.04(12) . . ?
C47 C48 C49 118.86(13) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C48 C49 C50 119.98(14) . . ?
C48 C49 H49 120 . . ?
C50 C49 H49 120 . . ?
C49 C50 C51 121.95(14) . . ?
C49 C50 H50 119 . . ?
C51 C50 H50 119 . . ?
C52 C51 C50 117.80(12) . . ?
C52 C51 C65 123.65(12) . . ?
C50 C51 C65 118.53(13) . . ?
C51 C52 C47 120.09(13) . . ?
C51 C52 C40 129.97(12) . . ?
C47 C52 C40 109.83(12) . . ?
C54 C53 C58 120.59(13) . . ?
C54 C53 C40 128.76(12) . . ?
C58 C53 C40 110.57(12) . . ?
C53 C54 C55 118.98(13) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C54 C55 C56 120.60(14) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C57 C56 C55 120.70(14) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 118.84(13) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C57 C58 C53 120.26(13) . . ?
C57 C58 C59 131.11(12) . . ?
C53 C58 C59 108.60(12) . . ?
C60 C59 C64 119.92(14) . . ?
C60 C59 C58 131.27(13) . . ?
C64 C59 C58 108.81(11) . . ?
C61 C60 C59 118.56(14) . . ?
C61 C60 H60 120.7 . . ?
C59 C60 H60 120.7 . . ?
C62 C61 C60 121.00(13) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 121.02(15) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C64 C63 C62 118.17(14) . . ?
C64 C63 H63 120.9 . . ?
C62 C63 H63 120.9 . . ?
C63 C64 C59 121.29(12) . . ?
C63 C64 C40 128.19(13) . . ?
C59 C64 C40 110.48(12) . . ?
C78 C65 C66 120.58(12) . . ?
C78 C65 C51 120.05(12) . . ?
C66 C65 C51 119.31(13) . . ?
C65 C66 C67 122.70(13) . . ?
C65 C66 C71 119.21(14) . . ?
C67 C66 C71 118.09(13) . . ?
C68 C67 C66 121.22(14) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C69 120.40(16) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C70 C69 C68 120.40(15) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 121.22(15) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 H70 119.4 . . ?
C72 C71 C70 121.87(14) . . ?
C72 C71 C66 119.47(14) . . ?
C70 C71 C66 118.66(15) . . ?
C73 C72 C71 121.76(13) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C72 C73 C74 122.07(15) . . ?
C72 C73 C78 119.47(15) . . ?
C74 C73 C78 118.46(15) . . ?
C75 C74 C73 121.05(16) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 121.00(17) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C77 C76 C75 119.94(17) . . ?
C77 C76 H76 120 . . ?
C75 C76 H76 120 . . ?
C76 C77 C78 121.54(15) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 H77 119.2 . . ?
C65 C78 C77 122.51(13) . . ?
C65 C78 C73 119.47(14) . . ?
C77 C78 C73 118.00(14) . . ?
C80 C79 C92 116.36(12) . . ?
C80 C79 C103 112.09(12) . . ?
C92 C79 C103 100.76(11) . . ?
C80 C79 C91 101.78(11) . . ?
C92 C79 C91 111.49(12) . . ?
C103 C79 C91 114.99(11) . . ?
C81 C80 C85 120.39(15) . . ?
C81 C80 C79 128.60(14) . . ?
C85 C80 C79 110.94(13) . . ?
C80 C81 C82 118.93(15) . . ?
C80 C81 H81 120.5 . . ?
C82 C81 H81 120.5 . . ?
C83 C82 C81 120.95(16) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C82 C83 C84 120.45(16) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C83 C84 C85 118.62(15) . . ?
C83 C84 H84 120.7 . . ?
C85 C84 H84 120.7 . . ?
C84 C85 C80 120.63(15) . . ?
C84 C85 C86 130.76(14) . . ?
C80 C85 C86 108.60(13) . . ?
C87 C86 C91 121.03(14) . . ?
C87 C86 C85 129.86(14) . . ?
C91 C86 C85 109.09(12) . . ?
C88 C87 C86 118.96(14) . . ?
C88 C87 H87 120.5 . . ?
C86 C87 H87 120.5 . . ?
C87 C88 C89 120.32(14) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 H88 119.8 . . ?
C88 C89 C90 121.57(15) . . ?
C88 C89 H89 119.2 . . ?
C90 C89 H89 119.2 . . ?
C91 C90 C89 117.84(13) . . ?
C91 C90 C104 124.04(12) . . ?
C89 C90 C104 118.12(13) . . ?
C90 C91 C86 120.27(13) . . ?
C90 C91 C79 130.20(13) . . ?
C86 C91 C79 109.45(13) . . ?
C93 C92 C97 121.19(15) . . ?
C93 C92 C79 128.15(14) . . ?
C97 C92 C79 110.65(12) . . ?
C92 C93 C94 118.56(16) . . ?
C92 C93 H93 120.7 . . ?
C94 C93 H93 120.7 . . ?
C93 C94 C95 120.65(17) . . ?
C93 C94 H94 119.7 . . ?
C95 C94 H94 119.7 . . ?
C96 C95 C94 120.91(17) . . ?
C96 C95 H95 119.5 . . ?
C94 C95 H95 119.5 . . ?
C95 C96 C97 118.95(17) . . ?
C95 C96 H96 120.5 . . ?
C97 C96 H96 120.5 . . ?
C96 C97 C92 119.70(15) . . ?
C96 C97 C98 131.67(14) . . ?
C92 C97 C98 108.54(13) . . ?
C99 C98 C103 119.74(15) . . ?
C99 C98 C97 131.63(15) . . ?
C103 C98 C97 108.56(12) . . ?
C100 C99 C98 118.86(16) . . ?
C100 C99 H99 120.6 . . ?
C98 C99 H99 120.6 . . ?
C101 C100 C99 120.96(15) . . ?
C101 C100 H100 119.5 . . ?
C99 C100 H100 119.5 . . ?
C100 C101 C102 120.75(16) . . ?
C100 C101 H101 119.6 . . ?
C102 C101 H101 119.6 . . ?
C103 C102 C101 118.46(16) . . ?
C103 C102 H102 120.8 . . ?
C101 C102 H102 120.8 . . ?
C102 C103 C98 120.95(13) . . ?
C102 C103 C79 128.39(14) . . ?
C98 C103 C79 110.59(12) . . ?
C105 C104 C117 120.08(13) . . ?
C105 C104 C90 120.05(12) . . ?
C117 C104 C90 119.78(13) . . ?
C104 C105 C106 122.44(13) . . ?
C104 C105 C110 119.91(12) . . ?
C106 C105 C110 117.65(13) . . ?
C107 C106 C105 121.19(14) . . ?
C107 C106 H106 119.4 . . ?
C105 C106 H106 119.4 . . ?
C106 C107 C108 120.84(14) . . ?
C106 C107 H107 119.6 . . ?
C108 C107 H107 119.6 . . ?
C109 C108 C107 120.13(15) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C108 C109 C110 121.11(15) . . ?
C108 C109 H109 119.4 . . ?
C110 C109 H109 119.4 . . ?
C111 C110 C109 121.80(14) . . ?
C111 C110 C105 119.16(14) . . ?
C109 C110 C105 119.04(13) . . ?
C112 C111 C110 121.66(14) . . ?
C112 C111 H111 119.2 . . ?
C110 C111 H111 119.2 . . ?
C111 C112 C113 121.60(14) . . ?
C111 C112 C117 119.54(13) . . ?
C113 C112 C117 118.85(14) . . ?
C114 C113 C112 120.80(15) . . ?
C114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C113 C114 C115 120.44(14) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C116 C115 C114 120.82(16) . . ?
C116 C115 H115 119.6 . . ?
C114 C115 H115 119.6 . . ?
C115 C116 C117 120.81(15) . . ?
C115 C116 H116 119.6 . . ?
C117 C116 H116 119.6 . . ?
C104 C117 C116 122.38(13) . . ?
C104 C117 C112 119.45(13) . . ?
C116 C117 C112 118.17(13) . . ?
C119 C118 C142 117.27(13) . . ?
C119 C118 C131 111.67(13) . . ?
C142 C118 C131 101.11(12) . . ?
C119 C118 C130 101.63(12) . . ?
C142 C118 C130 113.43(12) . . ?
C131 C118 C130 112.18(12) . . ?
C120 C119 C124 120.89(16) . . ?
C120 C119 C118 128.41(15) . . ?
C124 C119 C118 110.62(14) . . ?
C119 C120 C121 118.66(17) . . ?
C119 C120 H120 120.7 . . ?
C121 C120 H120 120.7 . . ?
C120 C121 C122 120.73(18) . . ?
C120 C121 H121 119.6 . . ?
C122 C121 H121 119.6 . . ?
C123 C122 C121 120.89(17) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C122 C123 C124 118.37(17) . . ?
C122 C123 H123 120.8 . . ?
C124 C123 H123 120.8 . . ?
C123 C124 C119 120.45(16) . . ?
C123 C124 C125 130.67(15) . . ?
C119 C124 C125 108.88(14) . . ?
C126 C125 C130 120.99(15) . . ?
C126 C125 C124 130.11(15) . . ?
C130 C125 C124 108.89(13) . . ?
C127 C126 C125 118.64(15) . . ?
C127 C126 H126 120.7 . . ?
C125 C126 H126 120.7 . . ?
C126 C127 C128 120.53(14) . . ?
C126 C127 H127 119.7 . . ?
C128 C127 H127 119.7 . . ?
C127 C128 C129 121.75(15) . . ?
C127 C128 H128 119.1 . . ?
C129 C128 H128 119.1 . . ?
C130 C129 C128 117.48(14) . . ?
C130 C129 C143 123.82(12) . . ?
C128 C129 C143 118.69(14) . . ?
C129 C130 C125 120.57(13) . . ?
C129 C130 C118 129.65(13) . . ?
C125 C130 C118 109.79(13) . . ?
C132 C131 C136 120.81(15) . . ?
C132 C131 C118 128.46(14) . . ?
C136 C131 C118 110.72(13) . . ?
C131 C132 C133 119.11(16) . . ?
C131 C132 H132 120.4 . . ?
C133 C132 H132 120.4 . . ?
C134 C133 C132 120.41(17) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C133 C134 C135 121.16(17) . . ?
C133 C134 H134 119.4 . . ?
C135 C134 H134 119.4 . . ?
C134 C135 C136 118.97(17) . . ?
C134 C135 H135 120.5 . . ?
C136 C135 H135 120.5 . . ?
C131 C136 C135 119.52(16) . . ?
C131 C136 C137 108.34(14) . . ?
C135 C136 C137 132.09(15) . . ?
C138 C137 C142 120.22(17) . . ?
C138 C137 C136 130.66(18) . . ?
C142 C137 C136 109.11(13) . . ?
C139 C138 C137 118.9(2) . . ?
C139 C138 H138 120.6 . . ?
C137 C138 H138 120.6 . . ?
C138 C139 C140 121.15(18) . . ?
C138 C139 H139 119.4 . . ?
C140 C139 H139 119.4 . . ?
C139 C140 C141 120.8(2) . . ?
C139 C140 H140 119.6 . . ?
C141 C140 H140 119.6 . . ?
C142 C141 C140 117.8(2) . . ?
C142 C141 H141 121.1 . . ?
C140 C141 H141 121.1 . . ?
C141 C142 C137 121.08(16) . . ?
C141 C142 C118 128.64(16) . . ?
C137 C142 C118 110.24(14) . . ?
C144 C143 C156 120.03(14) . . ?
C144 C143 C129 119.60(12) . . ?
C156 C143 C129 120.20(13) . . ?
C143 C144 C145 122.31(13) . . ?
C143 C144 C149 119.79(13) . . ?
C145 C144 C149 117.88(13) . . ?
C146 C145 C144 121.44(15) . . ?
C146 C145 H145 119.3 . . ?
C144 C145 H145 119.3 . . ?
C145 C146 C147 120.38(15) . . ?
C145 C146 H146 119.8 . . ?
C147 C146 H146 119.8 . . ?
C148 C147 C146 120.36(15) . . ?
C148 C147 H147 119.8 . . ?
C146 C147 H147 119.8 . . ?
C147 C148 C149 121.26(15) . . ?
C147 C148 H148 119.4 . . ?
C149 C148 H148 119.4 . . ?
C150 C149 C148 122.08(15) . . ?
C150 C149 C144 119.23(14) . . ?
C148 C149 C144 118.65(14) . . ?
C151 C150 C149 121.59(14) . . ?
C151 C150 H150 119.2 . . ?
C149 C150 H150 119.2 . . ?
C150 C151 C152 121.52(15) . . ?
C150 C151 C156 119.58(14) . . ?
C152 C151 C156 118.86(15) . . ?
C153 C152 C151 120.99(16) . . ?
C153 C152 H152 119.5 . . ?
C151 C152 H152 119.5 . . ?
C152 C153 C154 120.53(15) . . ?
C152 C153 H153 119.7 . . ?
C154 C153 H153 119.7 . . ?
C155 C154 C153 120.55(16) . . ?
C155 C154 H154 119.7 . . ?
C153 C154 H154 119.7 . . ?
C154 C155 C156 120.96(15) . . ?
C154 C155 H155 119.5 . . ?
C156 C155 H155 119.5 . . ?
C143 C156 C155 122.32(14) . . ?
C143 C156 C151 119.53(14) . . ?
C155 C156 C151 118.09(13) . . ?

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
C14 C1 C2 C3 -52.1(2) . . . . ?
C25 C1 C2 C3 62.69(19) . . . . ?
C13 C1 C2 C3 -175.45(14) . . . . ?
C14 C1 C2 C7 127.67(13) . . . . ?
C25 C1 C2 C7 -117.53(13) . . . . ?
C13 C1 C2 C7 4.33(14) . . . . ?
C7 C2 C3 C4 -0.3(2) . . . . ?
C1 C2 C3 C4 179.47(14) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C7 -0.8(2) . . . . ?
C5 C6 C7 C2 1.0(2) . . . . ?
C5 C6 C7 C8 -175.54(14) . . . . ?
C3 C2 C7 C6 -0.5(2) . . . . ?
C1 C2 C7 C6 179.71(13) . . . . ?
C3 C2 C7 C8 176.77(13) . . . . ?
C1 C2 C7 C8 -3.03(16) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C2 C7 C8 C9 -176.79(14) . . . . ?
C6 C7 C8 C13 177.10(14) . . . . ?
C2 C7 C8 C13 0.21(16) . . . . ?
C13 C8 C9 C10 -1.1(2) . . . . ?
C7 C8 C9 C10 175.54(14) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C10 C11 C12 C26 -179.93(14) . . . . ?
C11 C12 C13 C8 -0.5(2) . . . . ?
C26 C12 C13 C8 179.30(13) . . . . ?
C11 C12 C13 C1 -179.05(13) . . . . ?
C26 C12 C13 C1 0.8(2) . . . . ?
C9 C8 C13 C12 1.2(2) . . . . ?
C7 C8 C13 C12 -176.15(12) . . . . ?
C9 C8 C13 C1 179.97(13) . . . . ?
C7 C8 C13 C1 2.66(15) . . . . ?
C14 C1 C13 C12 50.7(2) . . . . ?
C2 C1 C13 C12 174.49(14) . . . . ?
C25 C1 C13 C12 -64.94(18) . . . . ?
C14 C1 C13 C8 -127.96(13) . . . . ?
C2 C1 C13 C8 -4.18(14) . . . . ?
C25 C1 C13 C8 116.39(12) . . . . ?
C2 C1 C14 C15 -54.7(2) . . . . ?
C25 C1 C14 C15 -175.57(14) . . . . ?
C13 C1 C14 C15 61.61(19) . . . . ?
C2 C1 C14 C19 124.85(13) . . . . ?
C25 C1 C14 C19 3.94(15) . . . . ?
C13 C1 C14 C19 -118.87(13) . . . . ?
C19 C14 C15 C16 0.5(2) . . . . ?
C1 C14 C15 C16 179.93(14) . . . . ?
C14 C15 C16 C17 0.4(2) . . . . ?
C15 C16 C17 C18 -0.5(2) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C17 C18 C19 C14 1.3(2) . . . . ?
C17 C18 C19 C20 -177.22(15) . . . . ?
C15 C14 C19 C18 -1.3(2) . . . . ?
C1 C14 C19 C18 179.13(13) . . . . ?
C15 C14 C19 C20 177.47(13) . . . . ?
C1 C14 C19 C20 -2.09(16) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C14 C19 C20 C21 -177.86(15) . . . . ?
C18 C19 C20 C25 177.67(16) . . . . ?
C14 C19 C20 C25 -0.94(16) . . . . ?
C25 C20 C21 C22 -1.4(2) . . . . ?
C19 C20 C21 C22 175.23(15) . . . . ?
C20 C21 C22 C23 -0.8(2) . . . . ?
C21 C22 C23 C24 1.4(2) . . . . ?
C22 C23 C24 C25 0.3(2) . . . . ?
C23 C24 C25 C20 -2.5(2) . . . . ?
C23 C24 C25 C1 -179.88(14) . . . . ?
C21 C20 C25 C24 3.1(2) . . . . ?
C19 C20 C25 C24 -174.22(13) . . . . ?
C21 C20 C25 C1 -179.09(13) . . . . ?
C19 C20 C25 C1 3.58(16) . . . . ?
C14 C1 C25 C24 173.04(14) . . . . ?
C2 C1 C25 C24 50.3(2) . . . . ?
C13 C1 C25 C24 -64.06(19) . . . . ?
C14 C1 C25 C20 -4.54(15) . . . . ?
C2 C1 C25 C20 -127.27(13) . . . . ?
C13 C1 C25 C20 118.36(13) . . . . ?
C13 C12 C26 C27 86.72(18) . . . . ?
C11 C12 C26 C27 -93.47(17) . . . . ?
C13 C12 C26 C39 -95.75(17) . . . . ?
C11 C12 C26 C39 84.06(18) . . . . ?
C39 C26 C27 C28 -178.71(14) . . . . ?
C12 C26 C27 C28 -1.2(2) . . . . ?
C39 C26 C27 C32 0.4(2) . . . . ?
C12 C26 C27 C32 177.88(13) . . . . ?
C26 C27 C28 C29 179.27(15) . . . . ?
C32 C27 C28 C29 0.2(2) . . . . ?
C27 C28 C29 C30 -0.7(2) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C31 C32 C33 178.89(18) . . . . ?
C30 C31 C32 C27 -1.1(3) . . . . ?
C26 C27 C32 C33 1.6(2) . . . . ?
C28 C27 C32 C33 -179.25(15) . . . . ?
C26 C27 C32 C31 -178.41(15) . . . . ?
C28 C27 C32 C31 0.7(2) . . . . ?
C31 C32 C33 C34 178.98(16) . . . . ?
C27 C32 C33 C34 -1.1(2) . . . . ?
C32 C33 C34 C35 177.96(16) . . . . ?
C32 C33 C34 C39 -1.5(2) . . . . ?
C33 C34 C35 C36 179.29(16) . . . . ?
C39 C34 C35 C36 -1.3(2) . . . . ?
C34 C35 C36 C37 -1.9(3) . . . . ?
C35 C36 C37 C38 3.1(3) . . . . ?
C36 C37 C38 C39 -1.0(2) . . . . ?
C27 C26 C39 C38 177.86(14) . . . . ?
C12 C26 C39 C38 0.4(2) . . . . ?
C27 C26 C39 C34 -2.9(2) . . . . ?
C12 C26 C39 C34 179.63(13) . . . . ?
C37 C38 C39 C26 177.09(15) . . . . ?
C37 C38 C39 C34 -2.2(2) . . . . ?
C33 C34 C39 C26 3.4(2) . . . . ?
C35 C34 C39 C26 -176.02(14) . . . . ?
C33 C34 C39 C38 -177.26(14) . . . . ?
C35 C34 C39 C38 3.3(2) . . . . ?
C64 C40 C41 C42 53.5(2) . . . . ?
C53 C40 C41 C42 -61.41(19) . . . . ?
C52 C40 C41 C42 175.77(14) . . . . ?
C64 C40 C41 C46 -126.66(13) . . . . ?
C53 C40 C41 C46 118.41(13) . . . . ?
C52 C40 C41 C46 -4.41(15) . . . . ?
C46 C41 C42 C43 1.1(2) . . . . ?
C40 C41 C42 C43 -179.07(14) . . . . ?
C41 C42 C43 C44 -0.7(2) . . . . ?
C42 C43 C44 C45 -0.4(2) . . . . ?
C43 C44 C45 C46 1.1(2) . . . . ?
C44 C45 C46 C41 -0.7(2) . . . . ?
C44 C45 C46 C47 175.09(14) . . . . ?
C42 C41 C46 C45 -0.5(2) . . . . ?
C40 C41 C46 C45 179.70(13) . . . . ?
C42 C41 C46 C47 -177.05(13) . . . . ?
C40 C41 C46 C47 3.12(16) . . . . ?
C45 C46 C47 C48 -0.5(3) . . . . ?
C41 C46 C47 C48 175.59(14) . . . . ?
C45 C46 C47 C52 -176.40(15) . . . . ?
C41 C46 C47 C52 -0.28(16) . . . . ?
C52 C47 C48 C49 1.0(2) . . . . ?
C46 C47 C48 C49 -174.41(14) . . . . ?
C47 C48 C49 C50 0.3(2) . . . . ?
C48 C49 C50 C51 -0.4(2) . . . . ?
C49 C50 C51 C52 -0.8(2) . . . . ?
C49 C50 C51 C65 177.51(14) . . . . ?
C50 C51 C52 C47 2.1(2) . . . . ?
C65 C51 C52 C47 -176.08(13) . . . . ?
C50 C51 C52 C40 177.99(14) . . . . ?
C65 C51 C52 C40 -0.2(2) . . . . ?
C48 C47 C52 C51 -2.3(2) . . . . ?
C46 C47 C52 C51 173.97(12) . . . . ?
C48 C47 C52 C40 -178.92(13) . . . . ?
C46 C47 C52 C40 -2.65(16) . . . . ?
C64 C40 C52 C51 -48.2(2) . . . . ?
C41 C40 C52 C51 -171.97(14) . . . . ?
C53 C40 C52 C51 67.49(18) . . . . ?
C64 C40 C52 C47 128.00(13) . . . . ?
C41 C40 C52 C47 4.21(14) . . . . ?
C53 C40 C52 C47 -116.33(13) . . . . ?
C64 C40 C53 C54 -174.24(15) . . . . ?
C41 C40 C53 C54 -51.1(2) . . . . ?
C52 C40 C53 C54 63.67(19) . . . . ?
C64 C40 C53 C58 2.32(15) . . . . ?
C41 C40 C53 C58 125.43(13) . . . . ?
C52 C40 C53 C58 -119.78(13) . . . . ?
C58 C53 C54 C55 1.1(2) . . . . ?
C40 C53 C54 C55 177.33(14) . . . . ?
C53 C54 C55 C56 0.1(2) . . . . ?
C54 C55 C56 C57 -0.4(2) . . . . ?
C55 C56 C57 C58 -0.5(2) . . . . ?
C56 C57 C58 C53 1.7(2) . . . . ?
C56 C57 C58 C59 -176.03(15) . . . . ?
C54 C53 C58 C57 -2.0(2) . . . . ?
C40 C53 C58 C57 -178.91(13) . . . . ?
C54 C53 C58 C59 176.19(14) . . . . ?
C40 C53 C58 C59 -0.69(17) . . . . ?
C57 C58 C59 C60 -4.2(3) . . . . ?
C53 C58 C59 C60 177.81(16) . . . . ?
C57 C58 C59 C64 176.53(16) . . . . ?
C53 C58 C59 C64 -1.43(17) . . . . ?
C64 C59 C60 C61 -0.4(2) . . . . ?
C58 C59 C60 C61 -179.61(16) . . . . ?
C59 C60 C61 C62 -1.0(2) . . . . ?
C60 C61 C62 C63 1.2(3) . . . . ?
C61 C62 C63 C64 0.1(2) . . . . ?
C62 C63 C64 C59 -1.5(2) . . . . ?
C62 C63 C64 C40 176.17(14) . . . . ?
C60 C59 C64 C63 1.7(2) . . . . ?
C58 C59 C64 C63 -178.94(14) . . . . ?
C60 C59 C64 C40 -176.34(14) . . . . ?
C58 C59 C64 C40 3.00(17) . . . . ?
C41 C40 C64 C63 58.2(2) . . . . ?
C53 C40 C64 C63 178.90(15) . . . . ?
C52 C40 C64 C63 -57.6(2) . . . . ?
C41 C40 C64 C59 -123.87(14) . . . . ?
C53 C40 C64 C59 -3.21(15) . . . . ?
C52 C40 C64 C59 120.25(13) . . . . ?
C52 C51 C65 C78 -84.61(18) . . . . ?
C50 C51 C65 C78 97.18(17) . . . . ?
C52 C51 C65 C66 98.27(17) . . . . ?
C50 C51 C65 C66 -79.94(18) . . . . ?
C78 C65 C66 C67 -177.69(14) . . . . ?
C51 C65 C66 C67 -0.6(2) . . . . ?
C78 C65 C66 C71 2.4(2) . . . . ?
C51 C65 C66 C71 179.46(13) . . . . ?
C65 C66 C67 C68 -179.22(15) . . . . ?
C71 C66 C67 C68 0.7(2) . . . . ?
C66 C67 C68 C69 0.6(2) . . . . ?
C67 C68 C69 C70 -1.4(3) . . . . ?
C68 C69 C70 C71 0.8(3) . . . . ?
C69 C70 C71 C72 -178.87(16) . . . . ?
C69 C70 C71 C66 0.5(2) . . . . ?
C65 C66 C71 C72 -1.9(2) . . . . ?
C67 C66 C71 C72 178.13(14) . . . . ?
C65 C66 C71 C70 178.66(14) . . . . ?
C67 C66 C71 C70 -1.3(2) . . . . ?
C70 C71 C72 C73 179.39(16) . . . . ?
C66 C71 C72 C73 0.0(2) . . . . ?
C71 C72 C73 C74 -178.15(16) . . . . ?
C71 C72 C73 C78 1.5(2) . . . . ?
C72 C73 C74 C75 179.76(18) . . . . ?
C78 C73 C74 C75 0.1(3) . . . . ?
C73 C74 C75 C76 -0.5(3) . . . . ?
C74 C75 C76 C77 0.5(3) . . . . ?
C75 C76 C77 C78 -0.2(3) . . . . ?
C66 C65 C78 C77 177.49(14) . . . . ?
C51 C65 C78 C77 0.4(2) . . . . ?
C66 C65 C78 C73 -0.9(2) . . . . ?
C51 C65 C78 C73 -177.98(13) . . . . ?
C76 C77 C78 C65 -178.53(15) . . . . ?
C76 C77 C78 C73 -0.1(2) . . . . ?
C72 C73 C78 C65 -1.0(2) . . . . ?
C74 C73 C78 C65 178.62(15) . . . . ?
C72 C73 C78 C77 -179.49(15) . . . . ?
C74 C73 C78 C77 0.2(2) . . . . ?
C92 C79 C80 C81 59.5(2) . . . . ?
C103 C79 C80 C81 -55.7(2) . . . . ?
C91 C79 C80 C81 -179.09(14) . . . . ?
C92 C79 C80 C85 -123.53(13) . . . . ?
C103 C79 C80 C85 121.26(13) . . . . ?
C91 C79 C80 C85 -2.13(15) . . . . ?
C85 C80 C81 C82 -0.9(2) . . . . ?
C79 C80 C81 C82 175.77(14) . . . . ?
C80 C81 C82 C83 -0.7(2) . . . . ?
C81 C82 C83 C84 1.4(2) . . . . ?
C82 C83 C84 C85 -0.3(2) . . . . ?
C83 C84 C85 C80 -1.3(2) . . . . ?
C83 C84 C85 C86 -179.98(14) . . . . ?
C81 C80 C85 C84 2.0(2) . . . . ?
C79 C80 C85 C84 -175.24(12) . . . . ?
C81 C80 C85 C86 -179.08(13) . . . . ?
C79 C80 C85 C86 3.67(16) . . . . ?
C84 C85 C86 C87 -6.7(3) . . . . ?
C80 C85 C86 C87 174.50(14) . . . . ?
C84 C85 C86 C91 174.97(14) . . . . ?
C80 C85 C86 C91 -3.79(16) . . . . ?
C91 C86 C87 C88 -0.4(2) . . . . ?
C85 C86 C87 C88 -178.51(14) . . . . ?
C86 C87 C88 C89 -0.5(2) . . . . ?
C87 C88 C89 C90 0.7(2) . . . . ?
C88 C89 C90 C91 -0.1(2) . . . . ?
C88 C89 C90 C104 179.24(13) . . . . ?
C89 C90 C91 C86 -0.8(2) . . . . ?
C104 C90 C91 C86 179.93(12) . . . . ?
C89 C90 C91 C79 175.64(13) . . . . ?
C104 C90 C91 C79 -3.6(2) . . . . ?
C87 C86 C91 C90 1.1(2) . . . . ?
C85 C86 C91 C90 179.52(12) . . . . ?
C87 C86 C91 C79 -176.06(12) . . . . ?
C85 C86 C91 C79 2.41(15) . . . . ?
C80 C79 C91 C90 -176.98(14) . . . . ?
C92 C79 C91 C90 -52.26(19) . . . . ?
C103 C79 C91 C90 61.62(19) . . . . ?
C80 C79 C91 C86 -0.24(14) . . . . ?
C92 C79 C91 C86 124.48(13) . . . . ?
C103 C79 C91 C86 -121.64(13) . . . . ?
C80 C79 C92 C93 50.5(2) . . . . ?
C103 C79 C92 C93 171.95(15) . . . . ?
C91 C79 C92 C93 -65.6(2) . . . . ?
C80 C79 C92 C97 -130.52(14) . . . . ?
C103 C79 C92 C97 -9.09(16) . . . . ?
C91 C79 C92 C97 113.38(14) . . . . ?
C97 C92 C93 C94 -1.6(2) . . . . ?
C79 C92 C93 C94 177.28(15) . . . . ?
C92 C93 C94 C95 -0.3(3) . . . . ?
C93 C94 C95 C96 1.4(3) . . . . ?
C94 C95 C96 C97 -0.6(3) . . . . ?
C95 C96 C97 C92 -1.2(2) . . . . ?
C95 C96 C97 C98 175.06(17) . . . . ?
C93 C92 C97 C96 2.3(2) . . . . ?
C79 C92 C97 C96 -176.71(14) . . . . ?
C93 C92 C97 C98 -174.71(14) . . . . ?
C79 C92 C97 C98 6.24(17) . . . . ?
C96 C97 C98 C99 0.0(3) . . . . ?
C92 C97 C98 C99 176.61(17) . . . . ?
C96 C97 C98 C103 -176.76(17) . . . . ?
C92 C97 C98 C103 -0.19(18) . . . . ?
C103 C98 C99 C100 4.4(2) . . . . ?
C97 C98 C99 C100 -172.12(17) . . . . ?
C98 C99 C100 C101 0.2(3) . . . . ?
C99 C100 C101 C102 -3.5(3) . . . . ?
C100 C101 C102 C103 2.0(3) . . . . ?
C101 C102 C103 C98 2.7(2) . . . . ?
C101 C102 C103 C79 179.37(15) . . . . ?
C99 C98 C103 C102 -5.9(2) . . . . ?
C97 C98 C103 C102 171.32(14) . . . . ?
C99 C98 C103 C79 176.86(14) . . . . ?
C97 C98 C103 C79 -5.89(17) . . . . ?
C80 C79 C103 C102 -43.6(2) . . . . ?
C92 C79 C103 C102 -167.97(16) . . . . ?
C91 C79 C103 C102 72.0(2) . . . . ?
C80 C79 C103 C98 133.38(14) . . . . ?
C92 C79 C103 C98 8.99(16) . . . . ?
C91 C79 C103 C98 -111.01(14) . . . . ?
C91 C90 C104 C105 100.77(16) . . . . ?
C89 C90 C104 C105 -78.50(17) . . . . ?
C91 C90 C104 C117 -82.73(18) . . . . ?
C89 C90 C104 C117 97.99(16) . . . . ?
C117 C104 C105 C106 -177.31(14) . . . . ?
C90 C104 C105 C106 -0.8(2) . . . . ?
C117 C104 C105 C110 1.9(2) . . . . ?
C90 C104 C105 C110 178.41(13) . . . . ?
C104 C105 C106 C107 177.88(14) . . . . ?
C110 C105 C106 C107 -1.4(2) . . . . ?
C105 C106 C107 C108 -0.3(2) . . . . ?
C106 C107 C108 C109 1.5(3) . . . . ?
C107 C108 C109 C110 -0.9(3) . . . . ?
C108 C109 C110 C111 179.91(16) . . . . ?
C108 C109 C110 C105 -0.7(2) . . . . ?
C104 C105 C110 C111 2.0(2) . . . . ?
C106 C105 C110 C111 -178.77(14) . . . . ?
C104 C105 C110 C109 -177.41(14) . . . . ?
C106 C105 C110 C109 1.9(2) . . . . ?
C109 C110 C111 C112 176.64(15) . . . . ?
C105 C110 C111 C112 -2.7(2) . . . . ?
C110 C111 C112 C113 -179.58(16) . . . . ?
C110 C111 C112 C117 -0.4(2) . . . . ?
C111 C112 C113 C114 176.67(17) . . . . ?
C117 C112 C113 C114 -2.5(3) . . . . ?
C112 C113 C114 C115 0.0(3) . . . . ?
C113 C114 C115 C116 1.3(3) . . . . ?
C114 C115 C116 C117 -0.1(3) . . . . ?
C105 C104 C117 C116 174.81(14) . . . . ?
C90 C104 C117 C116 -1.7(2) . . . . ?
C105 C104 C117 C112 -5.0(2) . . . . ?
C90 C104 C117 C112 178.48(13) . . . . ?
C115 C116 C117 C104 177.74(16) . . . . ?
C115 C116 C117 C112 -2.4(2) . . . . ?
C111 C112 C117 C104 4.3(2) . . . . ?
C113 C112 C117 C104 -176.50(15) . . . . ?
C111 C112 C117 C116 -175.55(15) . . . . ?
C113 C112 C117 C116 3.7(2) . . . . ?
C142 C118 C119 C120 54.5(2) . . . . ?
C131 C118 C119 C120 -61.5(2) . . . . ?
C130 C118 C119 C120 178.77(15) . . . . ?
C142 C118 C119 C124 -128.50(14) . . . . ?
C131 C118 C119 C124 115.52(14) . . . . ?
C130 C118 C119 C124 -4.25(15) . . . . ?
C124 C119 C120 C121 -1.2(2) . . . . ?
C118 C119 C120 C121 175.49(15) . . . . ?
C119 C120 C121 C122 0.7(3) . . . . ?
C120 C121 C122 C123 0.4(3) . . . . ?
C121 C122 C123 C124 -0.9(2) . . . . ?
C122 C123 C124 C119 0.4(2) . . . . ?
C122 C123 C124 C125 -178.99(15) . . . . ?
C120 C119 C124 C123 0.7(2) . . . . ?
C118 C119 C124 C123 -176.54(13) . . . . ?
C120 C119 C124 C125 -179.80(14) . . . . ?
C118 C119 C124 C125 2.95(17) . . . . ?
C123 C124 C125 C126 -1.9(3) . . . . ?
C119 C124 C125 C126 178.69(15) . . . . ?
C123 C124 C125 C130 179.24(15) . . . . ?
C119 C124 C125 C130 -0.19(17) . . . . ?
C130 C125 C126 C127 1.0(2) . . . . ?
C124 C125 C126 C127 -177.77(15) . . . . ?
C125 C126 C127 C128 0.6(2) . . . . ?
C126 C127 C128 C129 -1.2(2) . . . . ?
C127 C128 C129 C130 0.2(2) . . . . ?
C127 C128 C129 C143 179.91(13) . . . . ?
C128 C129 C130 C125 1.4(2) . . . . ?
C143 C129 C130 C125 -178.28(13) . . . . ?
C128 C129 C130 C118 -179.11(14) . . . . ?
C143 C129 C130 C118 1.2(2) . . . . ?
C126 C125 C130 C129 -2.1(2) . . . . ?
C124 C125 C130 C129 176.94(13) . . . . ?
C126 C125 C130 C118 178.39(13) . . . . ?
C124 C125 C130 C118 -2.62(16) . . . . ?
C119 C118 C130 C129 -175.41(14) . . . . ?
C142 C118 C130 C129 -48.6(2) . . . . ?
C131 C118 C130 C129 65.19(19) . . . . ?
C119 C118 C130 C125 4.10(15) . . . . ?
C142 C118 C130 C125 130.90(14) . . . . ?
C131 C118 C130 C125 -115.30(14) . . . . ?
C119 C118 C131 C132 -47.2(2) . . . . ?
C142 C118 C131 C132 -172.69(16) . . . . ?
C130 C118 C131 C132 66.1(2) . . . . ?
C119 C118 C131 C136 131.28(14) . . . . ?
C142 C118 C131 C136 5.80(16) . . . . ?
C130 C118 C131 C136 -115.38(14) . . . . ?
C136 C131 C132 C133 1.6(2) . . . . ?
C118 C131 C132 C133 179.91(15) . . . . ?
C131 C132 C133 C134 -0.2(3) . . . . ?
C132 C133 C134 C135 -0.7(3) . . . . ?
C133 C134 C135 C136 0.1(3) . . . . ?
C132 C131 C136 C135 -2.1(2) . . . . ?
C118 C131 C136 C135 179.30(14) . . . . ?
C132 C131 C136 C137 175.79(14) . . . . ?
C118 C131 C136 C137 -2.83(18) . . . . ?
C134 C135 C136 C131 1.2(2) . . . . ?
C134 C135 C136 C137 -176.07(17) . . . . ?
C131 C136 C137 C138 179.00(18) . . . . ?
C135 C136 C137 C138 -3.5(3) . . . . ?
C131 C136 C137 C142 -1.78(18) . . . . ?
C135 C136 C137 C142 175.72(17) . . . . ?
C142 C137 C138 C139 -1.6(3) . . . . ?
C136 C137 C138 C139 177.56(18) . . . . ?
C137 C138 C139 C140 -0.6(3) . . . . ?
C138 C139 C140 C141 1.5(3) . . . . ?
C139 C140 C141 C142 -0.1(3) . . . . ?
C140 C141 C142 C137 -2.1(3) . . . . ?
C140 C141 C142 C118 175.52(17) . . . . ?
C138 C137 C142 C141 3.0(3) . . . . ?
C136 C137 C142 C141 -176.28(15) . . . . ?
C138 C137 C142 C118 -175.00(15) . . . . ?
C136 C137 C142 C118 5.68(18) . . . . ?
C119 C118 C142 C141 53.6(2) . . . . ?
C131 C118 C142 C141 175.27(17) . . . . ?
C130 C118 C142 C141 -64.4(2) . . . . ?
C119 C118 C142 C137 -128.51(15) . . . . ?
C131 C118 C142 C137 -6.87(16) . . . . ?
C130 C118 C142 C137 113.42(15) . . . . ?
C130 C129 C143 C144 -88.33(17) . . . . ?
C128 C129 C143 C144 91.97(17) . . . . ?
C130 C129 C143 C156 96.36(17) . . . . ?
C128 C129 C143 C156 -83.34(17) . . . . ?
C156 C143 C144 C145 172.96(14) . . . . ?
C129 C143 C144 C145 -2.4(2) . . . . ?
C156 C143 C144 C149 -5.5(2) . . . . ?
C129 C143 C144 C149 179.23(13) . . . . ?
C143 C144 C145 C146 -179.26(14) . . . . ?
C149 C144 C145 C146 -0.8(2) . . . . ?
C144 C145 C146 C147 -0.5(2) . . . . ?
C145 C146 C147 C148 0.7(3) . . . . ?
C146 C147 C148 C149 0.5(3) . . . . ?
C147 C148 C149 C150 176.02(16) . . . . ?
C147 C148 C149 C144 -1.8(2) . . . . ?
C143 C144 C149 C150 2.5(2) . . . . ?
C145 C144 C149 C150 -175.95(14) . . . . ?
C143 C144 C149 C148 -179.56(14) . . . . ?
C145 C144 C149 C148 2.0(2) . . . . ?
C148 C149 C150 C151 -175.98(15) . . . . ?
C144 C149 C150 C151 1.9(2) . . . . ?
C149 C150 C151 C152 174.47(15) . . . . ?
C149 C150 C151 C156 -3.3(2) . . . . ?
C150 C151 C152 C153 -176.74(16) . . . . ?
C156 C151 C152 C153 1.0(2) . . . . ?
C151 C152 C153 C154 -0.5(3) . . . . ?
C152 C153 C154 C155 -0.9(3) . . . . ?
C153 C154 C155 C156 1.7(2) . . . . ?
C144 C143 C156 C155 -173.12(14) . . . . ?
C129 C143 C156 C155 2.2(2) . . . . ?
C144 C143 C156 C151 4.0(2) . . . . ?
C129 C143 C156 C151 179.34(13) . . . . ?
C154 C155 C156 C143 176.09(15) . . . . ?
C154 C155 C156 C151 -1.1(2) . . . . ?
C150 C151 C156 C143 0.3(2) . . . . ?
C152 C151 C156 C143 -177.51(14) . . . . ?
C150 C151 C156 C155 177.57(14) . . . . ?
C152 C151 C156 C155 -0.2(2) . . . . ?



# END of CIF
