# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/cc1kflm6
_database_code_depnum_ccdc_archive 'CCDC 1443038'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-03-17 downloaded from the CCDC.
;

_audit_creation_date             2014-12-03T12:48:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        IP60precipitado
_chemical_formula_moiety         'C50 H32 O2'
_chemical_formula_sum            'C50 H32 O2'
_chemical_formula_weight         664.75

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8161(4)
_cell_length_b                   13.0764(6)
_cell_length_c                   29.5577(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.937(2)
_cell_angle_gamma                90
_cell_volume                     3394.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.39
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392

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

_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.959
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.989

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.017791
_diffrn_orient_matrix_ub_12      -0.06347
_diffrn_orient_matrix_ub_13      -0.01766
_diffrn_orient_matrix_ub_21      -0.017545
_diffrn_orient_matrix_ub_22      -0.042519
_diffrn_orient_matrix_ub_23      0.027183
_diffrn_orient_matrix_ub_31      -0.111076
_diffrn_orient_matrix_ub_32      -0.00345
_diffrn_orient_matrix_ub_33      -0.010118
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_number            55072
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.383
_diffrn_reflns_theta_max         27.636
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_Friedel_coverage         0
_reflns_number_total             7811
_reflns_number_gt                6218
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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)+(0.0561P)²+1.7060P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7811
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.109
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.057

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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 0.36017(15) 0.44143(11) 0.07956(5) 0.0117(3) Uani 1 1 d . . . . .
C2 C 0.34828(16) 0.38773(11) 0.03914(5) 0.0130(3) Uani 1 1 d . . . . .
C3 C 0.27491(17) 0.42592(12) -0.00115(5) 0.0160(3) Uani 1 1 d . . . . .
H3 H 0.2753 0.389 -0.0288 0.019 Uiso 1 1 calc R U . . .
C4 C 0.20278(17) 0.51783(12) 0.00054(5) 0.0157(3) Uani 1 1 d . . . . .
H4 H 0.1463 0.5431 -0.0259 0.019 Uiso 1 1 calc R U . . .
C5 C 0.21028(16) 0.57648(11) 0.04100(5) 0.0129(3) Uani 1 1 d . . . . .
C6 C 0.12474(16) 0.66798(11) 0.04085(5) 0.0142(3) Uani 1 1 d . . . . .
H6 H 0.0606 0.6854 0.0145 0.017 Uiso 1 1 calc R U . . .
C7 C 0.13163(16) 0.73201(11) 0.07750(5) 0.0139(3) Uani 1 1 d . . . . .
H7 H 0.0691 0.7911 0.0779 0.017 Uiso 1 1 calc R U . . .
C8 C 0.23504(16) 0.70674(11) 0.11455(5) 0.0117(3) Uani 1 1 d . . . . .
C9 C 0.32007(15) 0.61773(11) 0.11698(5) 0.0107(3) Uani 1 1 d . . . . .
C10 C 0.30288(15) 0.54327(11) 0.08147(5) 0.0113(3) Uani 1 1 d . . . . .
C11 C 0.41977(16) 0.35969(10) 0.11529(5) 0.0115(3) Uani 1 1 d . . . . .
C12 C 0.58503(16) 0.33300(11) 0.10686(5) 0.0125(3) Uani 1 1 d . . . . .
C13 C 0.72440(17) 0.34439(11) 0.13137(5) 0.0151(3) Uani 1 1 d . . . . .
H13 H 0.7337 0.3812 0.1592 0.018 Uiso 1 1 calc R U . . .
C14 C 0.85168(17) 0.30009(12) 0.11400(5) 0.0182(3) Uani 1 1 d . . . . .
H14 H 0.9484 0.3064 0.1306 0.022 Uiso 1 1 calc R U . . .
C15 C 0.84003(18) 0.24752(12) 0.07337(5) 0.0192(3) Uani 1 1 d . . . . .
H15 H 0.9281 0.2174 0.0626 0.023 Uiso 1 1 calc R U . . .
C16 C 0.69873(18) 0.23829(12) 0.04793(5) 0.0175(3) Uani 1 1 d . . . . .
H16 H 0.6896 0.2032 0.0197 0.021 Uiso 1 1 calc R U . . .
C17 C 0.57428(17) 0.28163(11) 0.06523(5) 0.0141(3) Uani 1 1 d . . . . .
C18 C 0.40385(17) 0.27865(11) 0.04971(5) 0.0138(3) Uani 1 1 d . . . . .
O20 O 0.34461(11) 0.26861(7) 0.09371(3) 0.0129(2) Uani 1 1 d . . . . .
C21 C 0.36688(16) 0.36028(10) 0.16225(5) 0.0115(3) Uani 1 1 d . . . . .
C22 C 0.21543(16) 0.38616(11) 0.16701(5) 0.0123(3) Uani 1 1 d . . . . .
H22 H 0.1566 0.4178 0.1424 0.015 Uiso 1 1 calc R U . . .
C23 C 0.14959(16) 0.36638(11) 0.20705(5) 0.0141(3) Uani 1 1 d . . . . .
H23 H 0.0459 0.3833 0.2096 0.017 Uiso 1 1 calc R U . . .
C24 C 0.23595(17) 0.32165(11) 0.24343(5) 0.0154(3) Uani 1 1 d . . . . .
H24 H 0.191 0.3069 0.2708 0.019 Uiso 1 1 calc R U . . .
C25 C 0.38768(17) 0.29875(11) 0.23958(5) 0.0159(3) Uani 1 1 d . . . . .
H25 H 0.4477 0.2705 0.2648 0.019 Uiso 1 1 calc R U . . .
C26 C 0.45280(16) 0.31680(11) 0.19920(5) 0.0133(3) Uani 1 1 d . . . . .
H26 H 0.5564 0.2995 0.1967 0.016 Uiso 1 1 calc R U . . .
C31 C 0.35157(18) 0.19641(12) 0.01675(5) 0.0178(3) Uani 1 1 d . . . . .
C32 C 0.2584(2) 0.11737(13) 0.02886(6) 0.0258(4) Uani 1 1 d . . . . .
H32 H 0.2247 0.115 0.0585 0.031 Uiso 1 1 calc R U . . .
C33 C 0.2146(3) 0.04162(15) -0.00259(7) 0.0400(5) Uani 1 1 d . . . . .
H33 H 0.1515 -0.0129 0.0057 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2624(3) 0.04507(16) -0.04597(7) 0.0432(5) Uani 1 1 d . . . . .
H34 H 0.2309 -0.0065 -0.0674 0.052 Uiso 1 1 calc R U . . .
C35 C 0.3556(2) 0.12333(15) -0.05817(6) 0.0354(5) Uani 1 1 d . . . . .
H35 H 0.3887 0.1256 -0.0879 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4008(2) 0.19865(13) -0.02689(5) 0.0239(4) Uani 1 1 d . . . . .
H36 H 0.4657 0.2522 -0.0352 0.029 Uiso 1 1 calc R U . . .
C41 C 0.43299(16) 0.63280(10) 0.16028(5) 0.0109(3) Uani 1 1 d . . . . .
C42 C 0.33913(15) 0.62886(11) 0.20189(5) 0.0116(3) Uani 1 1 d . . . . .
C43 C 0.33491(16) 0.56402(11) 0.23838(5) 0.0134(3) Uani 1 1 d . . . . .
H43 H 0.3955 0.5039 0.2407 0.016 Uiso 1 1 calc R U . . .
C44 C 0.23859(17) 0.58932(12) 0.27207(5) 0.0163(3) Uani 1 1 d . . . . .
H44 H 0.2338 0.5454 0.2975 0.02 Uiso 1 1 calc R U . . .
C45 C 0.15043(17) 0.67702(12) 0.26893(5) 0.0166(3) Uani 1 1 d . . . . .
H45 H 0.0863 0.6927 0.2922 0.02 Uiso 1 1 calc R U . . .
C46 C 0.15510(16) 0.74266(11) 0.23177(5) 0.0146(3) Uani 1 1 d . . . . .
H46 H 0.0952 0.8031 0.2294 0.018 Uiso 1 1 calc R U . . .
C47 C 0.24908(16) 0.71699(11) 0.19881(5) 0.0123(3) Uani 1 1 d . . . . .
C48 C 0.29025(15) 0.77186(11) 0.15583(5) 0.0118(3) Uani 1 1 d . . . . .
O50 O 0.45042(11) 0.74523(7) 0.15755(3) 0.0117(2) Uani 1 1 d . . . . .
C51 C 0.59369(16) 0.59283(10) 0.16289(5) 0.0117(3) Uani 1 1 d . . . . .
C52 C 0.67221(17) 0.59829(11) 0.12420(5) 0.0150(3) Uani 1 1 d . . . . .
H52 H 0.6179 0.6103 0.0955 0.018 Uiso 1 1 calc R U . . .
C53 C 0.82924(17) 0.58637(12) 0.12695(5) 0.0171(3) Uani 1 1 d . . . . .
H53 H 0.8818 0.5908 0.1003 0.021 Uiso 1 1 calc R U . . .
C54 C 0.90926(17) 0.56795(11) 0.16855(5) 0.0168(3) Uani 1 1 d . . . . .
H54 H 1.017 0.5617 0.1706 0.02 Uiso 1 1 calc R U . . .
C55 C 0.83148(17) 0.55869(12) 0.20713(5) 0.0168(3) Uani 1 1 d . . . . .
H55 H 0.8857 0.5434 0.2355 0.02 Uiso 1 1 calc R U . . .
C56 C 0.67472(17) 0.57162(11) 0.20449(5) 0.0144(3) Uani 1 1 d . . . . .
H56 H 0.6223 0.566 0.2311 0.017 Uiso 1 1 calc R U . . .
C61 C 0.26298(17) 0.88478(11) 0.15456(5) 0.0137(3) Uani 1 1 d . . . . .
C62 C 0.38356(17) 0.95353(12) 0.15995(5) 0.0167(3) Uani 1 1 d . . . . .
H62 H 0.4854 0.929 0.1632 0.02 Uiso 1 1 calc R U . . .
C63 C 0.35543(19) 1.05765(12) 0.16062(6) 0.0212(3) Uani 1 1 d . . . . .
H63 H 0.4383 1.1043 0.1641 0.025 Uiso 1 1 calc R U . . .
C64 C 0.20709(19) 1.09454(12) 0.15630(5) 0.0205(3) Uani 1 1 d . . . . .
H64 H 0.1885 1.1661 0.157 0.025 Uiso 1 1 calc R U . . .
C65 C 0.08645(18) 1.02644(12) 0.15093(5) 0.0190(3) Uani 1 1 d . . . . .
H65 H -0.0152 1.0513 0.1478 0.023 Uiso 1 1 calc R U . . .
C66 C 0.11381(17) 0.92201(12) 0.15019(5) 0.0169(3) Uani 1 1 d . . . . .
H66 H 0.0308 0.8756 0.1467 0.02 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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 1.3820(19) . ?
C1 C10 1.427(2) . ?
C1 C11 1.5615(19) . ?
C2 C3 1.398(2) . ?
C2 C18 1.532(2) . ?
C3 C4 1.363(2) . ?
C3 H3 0.95 . ?
C4 C5 1.417(2) . ?
C4 H4 0.95 . ?
C5 C6 1.414(2) . ?
C5 C10 1.4553(19) . ?
C6 C7 1.366(2) . ?
C6 H6 0.95 . ?
C7 C8 1.403(2) . ?
C7 H7 0.95 . ?
C8 C9 1.383(2) . ?
C8 C48 1.5325(19) . ?
C9 C10 1.4301(19) . ?
C9 C41 1.5647(19) . ?
C11 O20 1.4804(16) . ?
C11 C21 1.5016(19) . ?
C11 C12 1.5393(19) . ?
C12 C13 1.380(2) . ?
C12 C17 1.398(2) . ?
C13 C14 1.399(2) . ?
C13 H13 0.95 . ?
C14 C15 1.380(2) . ?
C14 H14 0.95 . ?
C15 C16 1.404(2) . ?
C15 H15 0.95 . ?
C16 C17 1.372(2) . ?
C16 H16 0.95 . ?
C17 C18 1.533(2) . ?
C18 O20 1.4486(17) . ?
C18 C31 1.497(2) . ?
C21 C26 1.3957(19) . ?
C21 C22 1.396(2) . ?
C22 C23 1.3869(19) . ?
C22 H22 0.95 . ?
C23 C24 1.392(2) . ?
C23 H23 0.95 . ?
C24 C25 1.385(2) . ?
C24 H24 0.95 . ?
C25 C26 1.388(2) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C31 C32 1.386(2) . ?
C31 C36 1.396(2) . ?
C32 C33 1.390(2) . ?
C32 H32 0.95 . ?
C33 C34 1.384(3) . ?
C33 H33 0.95 . ?
C34 C35 1.380(3) . ?
C34 H34 0.95 . ?
C35 C36 1.385(2) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C41 O50 1.4811(16) . ?
C41 C51 1.5058(19) . ?
C41 C42 1.5412(19) . ?
C42 C43 1.375(2) . ?
C42 C47 1.398(2) . ?
C43 C44 1.403(2) . ?
C43 H43 0.95 . ?
C44 C45 1.384(2) . ?
C44 H44 0.95 . ?
C45 C46 1.397(2) . ?
C45 H45 0.95 . ?
C46 C47 1.374(2) . ?
C46 H46 0.95 . ?
C47 C48 1.5296(19) . ?
C48 O50 1.4510(16) . ?
C48 C61 1.496(2) . ?
C51 C52 1.388(2) . ?
C51 C56 1.396(2) . ?
C52 C53 1.389(2) . ?
C52 H52 0.95 . ?
C53 C54 1.385(2) . ?
C53 H53 0.95 . ?
C54 C55 1.386(2) . ?
C54 H54 0.95 . ?
C55 C56 1.388(2) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C61 C62 1.391(2) . ?
C61 C66 1.398(2) . ?
C62 C63 1.384(2) . ?
C62 H62 0.95 . ?
C63 C64 1.389(2) . ?
C63 H63 0.95 . ?
C64 C65 1.386(2) . ?
C64 H64 0.95 . ?
C65 C66 1.387(2) . ?
C65 H65 0.95 . ?
C66 H66 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
C2 C1 C10 120.50(13) . . ?
C2 C1 C11 103.47(12) . . ?
C10 C1 C11 135.37(12) . . ?
C1 C2 C3 123.38(13) . . ?
C1 C2 C18 107.32(12) . . ?
C3 C2 C18 128.53(13) . . ?
C4 C3 C2 117.84(13) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 121.35(13) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 117.97(13) . . ?
C6 C5 C10 121.09(13) . . ?
C4 C5 C10 120.94(13) . . ?
C7 C6 C5 121.92(13) . . ?
C7 C6 H6 119 . . ?
C5 C6 H6 119 . . ?
C6 C7 C8 117.14(13) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
C9 C8 C7 123.48(13) . . ?
C9 C8 C48 107.03(12) . . ?
C7 C8 C48 129.14(13) . . ?
C8 C9 C10 120.81(12) . . ?
C8 C9 C41 103.90(11) . . ?
C10 C9 C41 134.89(12) . . ?
C1 C10 C9 130.46(13) . . ?
C1 C10 C5 114.92(12) . . ?
C9 C10 C5 114.62(12) . . ?
O20 C11 C21 103.84(11) . . ?
O20 C11 C12 98.20(10) . . ?
C21 C11 C12 121.63(12) . . ?
O20 C11 C1 98.46(10) . . ?
C21 C11 C1 120.56(12) . . ?
C12 C11 C1 108.28(11) . . ?
C13 C12 C17 120.26(13) . . ?
C13 C12 C11 134.67(13) . . ?
C17 C12 C11 104.96(12) . . ?
C12 C13 C14 117.95(14) . . ?
C12 C13 H13 121 . . ?
C14 C13 H13 121 . . ?
C15 C14 C13 121.58(14) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.35(14) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 117.78(14) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C16 C17 C12 122.05(14) . . ?
C16 C17 C18 132.25(14) . . ?
C12 C17 C18 105.43(12) . . ?
O20 C18 C31 113.87(12) . . ?
O20 C18 C2 97.69(11) . . ?
C31 C18 C2 117.46(12) . . ?
O20 C18 C17 98.83(11) . . ?
C31 C18 C17 116.87(12) . . ?
C2 C18 C17 108.99(12) . . ?
C18 O20 C11 97.55(10) . . ?
C26 C21 C22 118.63(13) . . ?
C26 C21 C11 122.04(12) . . ?
C22 C21 C11 118.04(12) . . ?
C23 C22 C21 120.99(13) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.77(13) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.69(13) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.52(14) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.35(13) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C31 C36 119.49(15) . . ?
C32 C31 C18 121.58(14) . . ?
C36 C31 C18 118.91(14) . . ?
C31 C32 C33 119.68(17) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.48(18) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.10(17) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.76(17) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.48(17) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
O50 C41 C51 104.22(11) . . ?
O50 C41 C42 98.16(10) . . ?
C51 C41 C42 120.99(12) . . ?
O50 C41 C9 98.17(10) . . ?
C51 C41 C9 121.85(11) . . ?
C42 C41 C9 107.52(11) . . ?
C43 C42 C47 120.39(13) . . ?
C43 C42 C41 134.37(13) . . ?
C47 C42 C41 105.16(12) . . ?
C42 C43 C44 118.06(13) . . ?
C42 C43 H43 121 . . ?
C44 C43 H43 121 . . ?
C45 C44 C43 121.25(14) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 120.48(13) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 117.88(14) . . ?
C47 C46 H46 121.1 . . ?
C45 C46 H46 121.1 . . ?
C46 C47 C42 121.95(13) . . ?
C46 C47 C48 132.46(13) . . ?
C42 C47 C48 105.47(12) . . ?
O50 C48 C61 113.05(11) . . ?
O50 C48 C47 99.09(10) . . ?
C61 C48 C47 115.78(12) . . ?
O50 C48 C8 97.81(10) . . ?
C61 C48 C8 119.28(12) . . ?
C47 C48 C8 108.59(11) . . ?
C48 O50 C41 97.76(10) . . ?
C52 C51 C56 118.82(13) . . ?
C52 C51 C41 118.26(13) . . ?
C56 C51 C41 121.47(12) . . ?
C51 C52 C53 120.75(14) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 120.03(14) . . ?
C54 C53 H53 120 . . ?
C52 C53 H53 120 . . ?
C53 C54 C55 119.70(14) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 120.27(14) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 120.35(14) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C62 C61 C66 119.29(14) . . ?
C62 C61 C48 121.03(13) . . ?
C66 C61 C48 119.60(13) . . ?
C63 C62 C61 120.08(14) . . ?
C63 C62 H62 120 . . ?
C61 C62 H62 120 . . ?
C62 C63 C64 120.57(15) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 119.63(14) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 120.11(15) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.32(14) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?

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
C10 C1 C2 C3 -3.2(2) . . . . ?
C11 C1 C2 C3 168.87(13) . . . . ?
C10 C1 C2 C18 -173.93(12) . . . . ?
C11 C1 C2 C18 -1.88(14) . . . . ?
C1 C2 C3 C4 -4.6(2) . . . . ?
C18 C2 C3 C4 164.05(14) . . . . ?
C2 C3 C4 C5 4.3(2) . . . . ?
C3 C4 C5 C6 -176.16(14) . . . . ?
C3 C4 C5 C10 3.6(2) . . . . ?
C4 C5 C6 C7 -176.39(14) . . . . ?
C10 C5 C6 C7 3.8(2) . . . . ?
C5 C6 C7 C8 4.0(2) . . . . ?
C6 C7 C8 C9 -5.0(2) . . . . ?
C6 C7 C8 C48 167.25(13) . . . . ?
C7 C8 C9 C10 -2.1(2) . . . . ?
C48 C8 C9 C10 -175.79(12) . . . . ?
C7 C8 C9 C41 171.77(13) . . . . ?
C48 C8 C9 C41 -1.97(14) . . . . ?
C2 C1 C10 C9 -170.40(14) . . . . ?
C11 C1 C10 C9 20.6(3) . . . . ?
C2 C1 C10 C5 10.51(19) . . . . ?
C11 C1 C10 C5 -158.46(14) . . . . ?
C8 C9 C10 C1 -169.74(14) . . . . ?
C41 C9 C10 C1 18.7(3) . . . . ?
C8 C9 C10 C5 9.36(19) . . . . ?
C41 C9 C10 C5 -162.16(14) . . . . ?
C6 C5 C10 C1 168.97(13) . . . . ?
C4 C5 C10 C1 -10.83(19) . . . . ?
C6 C5 C10 C9 -10.27(19) . . . . ?
C4 C5 C10 C9 169.92(13) . . . . ?
C2 C1 C11 O20 -32.26(13) . . . . ?
C10 C1 C11 O20 137.97(15) . . . . ?
C2 C1 C11 C21 -143.90(13) . . . . ?
C10 C1 C11 C21 26.3(2) . . . . ?
C2 C1 C11 C12 69.33(13) . . . . ?
C10 C1 C11 C12 -120.43(17) . . . . ?
O20 C11 C12 C13 -142.47(16) . . . . ?
C21 C11 C12 C13 -30.6(2) . . . . ?
C1 C11 C12 C13 115.74(17) . . . . ?
O20 C11 C12 C17 33.59(13) . . . . ?
C21 C11 C12 C17 145.47(13) . . . . ?
C1 C11 C12 C17 -68.20(14) . . . . ?
C17 C12 C13 C14 -2.2(2) . . . . ?
C11 C12 C13 C14 173.40(15) . . . . ?
C12 C13 C14 C15 0.8(2) . . . . ?
C13 C14 C15 C16 0.8(2) . . . . ?
C14 C15 C16 C17 -1.0(2) . . . . ?
C15 C16 C17 C12 -0.4(2) . . . . ?
C15 C16 C17 C18 -173.49(15) . . . . ?
C13 C12 C17 C16 2.1(2) . . . . ?
C11 C12 C17 C16 -174.69(13) . . . . ?
C13 C12 C17 C18 176.75(13) . . . . ?
C11 C12 C17 C18 -0.01(14) . . . . ?
C1 C2 C18 O20 36.19(14) . . . . ?
C3 C2 C18 O20 -133.94(15) . . . . ?
C1 C2 C18 C31 158.21(13) . . . . ?
C3 C2 C18 C31 -11.9(2) . . . . ?
C1 C2 C18 C17 -65.95(14) . . . . ?
C3 C2 C18 C17 123.92(15) . . . . ?
C16 C17 C18 O20 139.43(16) . . . . ?
C12 C17 C18 O20 -34.48(13) . . . . ?
C16 C17 C18 C31 16.9(2) . . . . ?
C12 C17 C18 C31 -157.01(13) . . . . ?
C16 C17 C18 C2 -119.23(17) . . . . ?
C12 C17 C18 C2 66.86(14) . . . . ?
C31 C18 O20 C11 179.78(12) . . . . ?
C2 C18 O20 C11 -55.57(11) . . . . ?
C17 C18 O20 C11 55.11(11) . . . . ?
C21 C11 O20 C18 179.49(11) . . . . ?
C12 C11 O20 C18 -54.98(11) . . . . ?
C1 C11 O20 C18 55.01(11) . . . . ?
O20 C11 C21 C26 95.24(15) . . . . ?
C12 C11 C21 C26 -13.7(2) . . . . ?
C1 C11 C21 C26 -156.00(13) . . . . ?
O20 C11 C21 C22 -71.60(15) . . . . ?
C12 C11 C21 C22 179.48(12) . . . . ?
C1 C11 C21 C22 37.16(18) . . . . ?
C26 C21 C22 C23 -2.0(2) . . . . ?
C11 C21 C22 C23 165.32(13) . . . . ?
C21 C22 C23 C24 1.1(2) . . . . ?
C22 C23 C24 C25 1.0(2) . . . . ?
C23 C24 C25 C26 -2.2(2) . . . . ?
C24 C25 C26 C21 1.3(2) . . . . ?
C22 C21 C26 C25 0.8(2) . . . . ?
C11 C21 C26 C25 -166.00(13) . . . . ?
O20 C18 C31 C32 -1.7(2) . . . . ?
C2 C18 C31 C32 -115.00(17) . . . . ?
C17 C18 C31 C32 112.60(17) . . . . ?
O20 C18 C31 C36 179.60(13) . . . . ?
C2 C18 C31 C36 66.35(19) . . . . ?
C17 C18 C31 C36 -66.04(19) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
C18 C31 C32 C33 -178.92(17) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C32 C33 C34 C35 0.8(3) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C34 C35 C36 C31 -0.6(3) . . . . ?
C32 C31 C36 C35 0.8(3) . . . . ?
C18 C31 C36 C35 179.49(16) . . . . ?
C8 C9 C41 O50 -32.08(12) . . . . ?
C10 C9 C41 O50 140.42(15) . . . . ?
C8 C9 C41 C51 -144.51(13) . . . . ?
C10 C9 C41 C51 28.0(2) . . . . ?
C8 C9 C41 C42 69.20(13) . . . . ?
C10 C9 C41 C42 -118.29(16) . . . . ?
O50 C41 C42 C43 -143.04(16) . . . . ?
C51 C41 C42 C43 -31.0(2) . . . . ?
C9 C41 C42 C43 115.67(17) . . . . ?
O50 C41 C42 C47 33.37(13) . . . . ?
C51 C41 C42 C47 145.43(13) . . . . ?
C9 C41 C42 C47 -67.93(13) . . . . ?
C47 C42 C43 C44 -0.2(2) . . . . ?
C41 C42 C43 C44 175.79(14) . . . . ?
C42 C43 C44 C45 -0.2(2) . . . . ?
C43 C44 C45 C46 0.2(2) . . . . ?
C44 C45 C46 C47 0.2(2) . . . . ?
C45 C46 C47 C42 -0.6(2) . . . . ?
C45 C46 C47 C48 -175.81(14) . . . . ?
C43 C42 C47 C46 0.6(2) . . . . ?
C41 C42 C47 C46 -176.43(13) . . . . ?
C43 C42 C47 C48 176.95(12) . . . . ?
C41 C42 C47 C48 -0.07(14) . . . . ?
C46 C47 C48 O50 141.69(15) . . . . ?
C42 C47 C48 O50 -34.12(13) . . . . ?
C46 C47 C48 C61 20.5(2) . . . . ?
C42 C47 C48 C61 -155.30(12) . . . . ?
C46 C47 C48 C8 -116.83(17) . . . . ?
C42 C47 C48 C8 67.36(14) . . . . ?
C9 C8 C48 O50 36.13(13) . . . . ?
C7 C8 C48 O50 -137.14(14) . . . . ?
C9 C8 C48 C61 158.14(12) . . . . ?
C7 C8 C48 C61 -15.1(2) . . . . ?
C9 C8 C48 C47 -66.26(14) . . . . ?
C7 C8 C48 C47 120.48(15) . . . . ?
C61 C48 O50 C41 177.85(11) . . . . ?
C47 C48 O50 C41 54.71(11) . . . . ?
C8 C48 O50 C41 -55.65(11) . . . . ?
C51 C41 O50 C48 -179.36(10) . . . . ?
C42 C41 O50 C48 -54.40(11) . . . . ?
C9 C41 O50 C48 54.73(11) . . . . ?
O50 C41 C51 C52 -71.31(15) . . . . ?
C42 C41 C51 C52 179.84(13) . . . . ?
C9 C41 C51 C52 37.97(19) . . . . ?
O50 C41 C51 C56 94.81(14) . . . . ?
C42 C41 C51 C56 -14.0(2) . . . . ?
C9 C41 C51 C56 -155.91(13) . . . . ?
C56 C51 C52 C53 -2.2(2) . . . . ?
C41 C51 C52 C53 164.32(13) . . . . ?
C51 C52 C53 C54 0.5(2) . . . . ?
C52 C53 C54 C55 1.8(2) . . . . ?
C53 C54 C55 C56 -2.4(2) . . . . ?
C54 C55 C56 C51 0.8(2) . . . . ?
C52 C51 C56 C55 1.5(2) . . . . ?
C41 C51 C56 C55 -164.53(13) . . . . ?
O50 C48 C61 C62 -6.98(19) . . . . ?
C47 C48 C61 C62 106.37(15) . . . . ?
C8 C48 C61 C62 -121.05(15) . . . . ?
O50 C48 C61 C66 176.31(12) . . . . ?
C47 C48 C61 C66 -70.34(17) . . . . ?
C8 C48 C61 C66 62.24(18) . . . . ?
C66 C61 C62 C63 -0.5(2) . . . . ?
C48 C61 C62 C63 -177.21(14) . . . . ?
C61 C62 C63 C64 0.5(2) . . . . ?
C62 C63 C64 C65 -0.5(2) . . . . ?
C63 C64 C65 C66 0.4(2) . . . . ?
C64 C65 C66 C61 -0.4(2) . . . . ?
C62 C61 C66 C65 0.4(2) . . . . ?
C48 C61 C66 C65 177.19(13) . . . . ?


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# 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
_audit_block_doi                 10.5517/cc1kfln7
_database_code_depnum_ccdc_archive 'CCDC 1443039'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-03-17 downloaded from the CCDC.
;

_audit_creation_date             2015-09-16T13:06:12-00:00
_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_name_systematic        IP101F2_B
_chemical_formula_moiety         'C38 H24, C H Cl3'
_chemical_formula_sum            'C39 H25 Cl3'
_chemical_formula_weight         599.94

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0105(5)
_cell_length_b                   13.0164(5)
_cell_length_c                   16.1008(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.591(2)
_cell_angle_gamma                90
_cell_volume                     2865.63(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8218
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      24.1
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240

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

_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  0.963
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.983

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.002429
_diffrn_orient_matrix_ub_12      -0.073049
_diffrn_orient_matrix_ub_13      -0.018663
_diffrn_orient_matrix_ub_21      0.003805
_diffrn_orient_matrix_ub_22      -0.02351
_diffrn_orient_matrix_ub_23      0.059763
_diffrn_orient_matrix_ub_31      -0.072994
_diffrn_orient_matrix_ub_32      -0.003656
_diffrn_orient_matrix_ub_33      -0.011404
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_number            42574
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.489
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             5875
_reflns_number_gt                4163
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_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)+(0.0428P)²+2.0623P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5875
_refine_ls_number_parameters     416
_refine_ls_number_restraints     138
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.097
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.57
_refine_diff_density_rms         0.062

#----------------------------------------------------------------------------#
#                   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'
Cl Cl 0.1484 0.1585 '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 0.43976(15) 0.39398(16) 0.41759(13) 0.0154(5) Uani 1 1 d . . . . .
C2 C 0.42588(15) 0.34061(16) 0.49242(13) 0.0146(4) Uani 1 1 d . . . . .
C3 C 0.32816(15) 0.33787(15) 0.50544(13) 0.0141(4) Uani 1 1 d . . . . .
C4 C 0.25085(15) 0.37332(16) 0.44377(13) 0.0156(5) Uani 1 1 d . . . . .
C5 C 0.26483(15) 0.41477(16) 0.36694(13) 0.0169(5) Uani 1 1 d . . . . .
H5 H 0.2103 0.4343 0.3236 0.02 Uiso 1 1 calc R U . . .
C6 C 0.35760(15) 0.42667(16) 0.35539(13) 0.0167(5) Uani 1 1 d . . . . .
H6 H 0.3675 0.4576 0.3045 0.02 Uiso 1 1 calc R U . . .
C7 C 0.29719(15) 0.31696(16) 0.58990(13) 0.0148(5) Uani 1 1 d . . . . .
H7 H 0.3527 0.2935 0.6361 0.018 Uiso 1 1 calc R U . . .
C8 C 0.15368(15) 0.37792(16) 0.47157(13) 0.0156(5) Uani 1 1 d . . . . .
H8 H 0.0985 0.4013 0.4251 0.019 Uiso 1 1 calc R U . . .
C9 C 0.21296(15) 0.24011(16) 0.57130(14) 0.0166(5) Uani 1 1 d . . . . .
C10 C 0.20708(16) 0.14850(17) 0.61316(15) 0.0204(5) Uani 1 1 d . . . . .
H10 H 0.2604 0.1254 0.6562 0.024 Uiso 1 1 calc R U . . .
C11 C 0.12173(17) 0.09053(17) 0.59118(16) 0.0250(5) Uani 1 1 d . . . . .
H11 H 0.1166 0.0275 0.6197 0.03 Uiso 1 1 calc R U . . .
C12 C 0.04431(17) 0.12381(18) 0.52818(16) 0.0253(5) Uani 1 1 d . . . . .
H12 H -0.0137 0.0839 0.5141 0.03 Uiso 1 1 calc R U . . .
C13 C 0.05107(16) 0.21562(17) 0.48533(15) 0.0214(5) Uani 1 1 d . . . . .
H13 H -0.0017 0.238 0.4414 0.026 Uiso 1 1 calc R U . . .
C14 C 0.13497(15) 0.27363(16) 0.50730(13) 0.0167(5) Uani 1 1 d . . . . .
C15 C 0.25188(15) 0.41723(16) 0.61134(13) 0.0150(4) Uani 1 1 d . . . . .
C16 C 0.28260(15) 0.47395(17) 0.68455(14) 0.0174(5) Uani 1 1 d . . . . .
H16 H 0.3348 0.4502 0.7283 0.021 Uiso 1 1 calc R U . . .
C17 C 0.23604(16) 0.56663(17) 0.69363(14) 0.0213(5) Uani 1 1 d . . . . .
H17 H 0.2572 0.6068 0.7435 0.026 Uiso 1 1 calc R U . . .
C18 C 0.15945(16) 0.60010(17) 0.63055(15) 0.0226(5) Uani 1 1 d . . . . .
H18 H 0.1282 0.6633 0.6375 0.027 Uiso 1 1 calc R U . . .
C19 C 0.12693(15) 0.54253(17) 0.55654(14) 0.0186(5) Uani 1 1 d . . . . .
H19 H 0.0739 0.5659 0.5134 0.022 Uiso 1 1 calc R U . . .
C20 C 0.17353(14) 0.45067(16) 0.54727(13) 0.0145(4) Uani 1 1 d . . . . .
C33 C 0.51148(15) 0.30136(15) 0.54819(13) 0.0139(4) Uani 1 1 d . . . . .
C34 C 0.60278(15) 0.32997(16) 0.53732(13) 0.0152(5) Uani 1 1 d . . . . .
C35 C 0.61534(16) 0.38908(16) 0.46785(13) 0.0172(5) Uani 1 1 d . . . . .
H35 H 0.6789 0.4096 0.4627 0.021 Uiso 1 1 calc R U . . .
C36 C 0.53510(15) 0.41665(16) 0.40779(13) 0.0166(5) Uani 1 1 d . . . . .
H36 H 0.5435 0.4519 0.3582 0.02 Uiso 1 1 calc R U . . .
C37 C 0.51842(15) 0.22266(16) 0.62042(13) 0.0154(5) Uani 1 1 d . . . . .
H37 H 0.453 0.1977 0.627 0.018 Uiso 1 1 calc R U . . .
C38 C 0.68758(15) 0.28536(16) 0.60315(13) 0.0165(5) Uani 1 1 d . . . . .
H38 H 0.7528 0.3107 0.5962 0.02 Uiso 1 1 calc R U . . .
C39 C 0.57640(15) 0.27491(16) 0.70033(13) 0.0152(5) Uani 1 1 d . . . . .
C40 C 0.54806(16) 0.28860(17) 0.77628(14) 0.0192(5) Uani 1 1 d . . . . .
H40 H 0.4852 0.2668 0.7822 0.023 Uiso 1 1 calc R U . . .
C41 C 0.61227(17) 0.33470(17) 0.84432(14) 0.0216(5) Uani 1 1 d . . . . .
H41 H 0.5931 0.3442 0.8969 0.026 Uiso 1 1 calc R U . . .
C42 C 0.70364(17) 0.36663(17) 0.83572(14) 0.0217(5) Uani 1 1 d . . . . .
H42 H 0.7472 0.3978 0.8824 0.026 Uiso 1 1 calc R U . . .
C43 C 0.73213(16) 0.35331(17) 0.75867(14) 0.0199(5) Uani 1 1 d . . . . .
H43 H 0.795 0.3754 0.7528 0.024 Uiso 1 1 calc R U . . .
C44 C 0.66863(15) 0.30792(16) 0.69097(13) 0.0166(5) Uani 1 1 d . . . . .
C45 C 0.58423(15) 0.13600(16) 0.60157(13) 0.0160(5) Uani 1 1 d . . . . .
C46 C 0.56152(17) 0.03260(17) 0.59673(14) 0.0210(5) Uani 1 1 d . . . . .
H46 H 0.5 0.0092 0.6048 0.025 Uiso 1 1 calc R U . . .
C47 C 0.63077(18) -0.03696(18) 0.57970(14) 0.0255(5) Uani 1 1 d . . . . .
H47 H 0.6157 -0.1082 0.5759 0.031 Uiso 1 1 calc R U . . .
C48 C 0.72038(18) -0.00398(18) 0.56839(14) 0.0260(6) Uani 1 1 d . . . . .
H48 H 0.7663 -0.0523 0.5562 0.031 Uiso 1 1 calc R U . . .
C49 C 0.74399(17) 0.10036(18) 0.57484(14) 0.0225(5) Uani 1 1 d . . . . .
H49 H 0.806 0.1234 0.5676 0.027 Uiso 1 1 calc R U . . .
C50 C 0.67604(15) 0.16954(16) 0.59183(13) 0.0167(5) Uani 1 1 d . . . . .
C51 C 0.0613(2) 0.1279(3) 0.22384(19) 0.0284(7) Uani 0.832(2) 1 d . U P A 1
H51 H 0.0941 0.0965 0.1806 0.034 Uiso 0.832(2) 1 calc R U P A 1
Cl52 Cl -0.03869(6) 0.19888(11) 0.16941(8) 0.0673(5) Uani 0.832(2) 1 d . U P A
1
Cl53 Cl 0.14738(13) 0.20529(13) 0.29106(11) 0.0268(3) Uani 0.832(2) 1 d . U P A
1
Cl54 Cl 0.02006(6) 0.02700(7) 0.28012(7) 0.0400(3) Uani 0.832(2) 1 d . U P A 1
C61 C 0.0418(14) 0.1855(18) 0.2084(15) 0.052(3) Uani 0.168(2) 1 d . U P A 2
H61 H 0.0655 0.1975 0.1549 0.062 Uiso 0.168(2) 1 calc R U P A 2
Cl62 Cl -0.0394(3) 0.2740(5) 0.2220(4) 0.0575(16) Uani 0.168(2) 1 d . U P A 2
Cl63 Cl 0.1303(10) 0.1894(12) 0.2916(10) 0.080(4) Uani 0.168(2) 1 d . U P A 2
Cl64 Cl -0.0089(5) 0.0618(5) 0.2106(6) 0.090(2) Uani 0.168(2) 1 d . U P A 2



#----------------------------------------------------------------------------#
#                   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 C36 1.410(3) . ?
C1 C6 1.417(3) . ?
C1 C2 1.440(3) . ?
C2 C33 1.427(3) . ?
C2 C3 1.430(3) . ?
C3 C4 1.380(3) . ?
C3 C7 1.539(3) . ?
C4 C5 1.402(3) . ?
C4 C8 1.524(3) . ?
C5 C6 1.361(3) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C15 1.524(3) . ?
C7 C9 1.526(3) . ?
C7 H7 1 . ?
C8 C14 1.519(3) . ?
C8 C20 1.520(3) . ?
C8 H8 1 . ?
C9 C10 1.381(3) . ?
C9 C14 1.398(3) . ?
C10 C11 1.393(3) . ?
C10 H10 0.95 . ?
C11 C12 1.383(3) . ?
C11 H11 0.95 . ?
C12 C13 1.393(3) . ?
C12 H12 0.95 . ?
C13 C14 1.377(3) . ?
C13 H13 0.95 . ?
C15 C16 1.378(3) . ?
C15 C20 1.402(3) . ?
C16 C17 1.394(3) . ?
C16 H16 0.95 . ?
C17 C18 1.377(3) . ?
C17 H17 0.95 . ?
C18 C19 1.397(3) . ?
C18 H18 0.95 . ?
C19 C20 1.386(3) . ?
C19 H19 0.95 . ?
C33 C34 1.380(3) . ?
C33 C37 1.537(3) . ?
C34 C35 1.400(3) . ?
C34 C38 1.524(3) . ?
C35 C36 1.362(3) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 C39 1.524(3) . ?
C37 C45 1.529(3) . ?
C37 H37 1 . ?
C38 C50 1.523(3) . ?
C38 C44 1.523(3) . ?
C38 H38 1 . ?
C39 C40 1.377(3) . ?
C39 C44 1.401(3) . ?
C40 C41 1.393(3) . ?
C40 H40 0.95 . ?
C41 C42 1.381(3) . ?
C41 H41 0.95 . ?
C42 C43 1.394(3) . ?
C42 H42 0.95 . ?
C43 C44 1.381(3) . ?
C43 H43 0.95 . ?
C45 C46 1.381(3) . ?
C45 C50 1.399(3) . ?
C46 C47 1.397(3) . ?
C46 H46 0.95 . ?
C47 C48 1.376(3) . ?
C47 H47 0.95 . ?
C48 C49 1.396(3) . ?
C48 H48 0.95 . ?
C49 C50 1.380(3) . ?
C49 H49 0.95 . ?
C51 Cl52 1.747(4) . ?
C51 Cl53 1.753(3) . ?
C51 Cl54 1.763(3) . ?
C51 H51 1 . ?
C61 Cl63 1.62(3) . ?
C61 Cl62 1.67(2) . ?
C61 Cl64 1.76(2) . ?
C61 H61 1 . ?

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
C36 C1 C6 120.11(19) . . ?
C36 C1 C2 119.91(19) . . ?
C6 C1 C2 119.95(19) . . ?
C33 C2 C3 126.81(19) . . ?
C33 C2 C1 116.80(18) . . ?
C3 C2 C1 116.29(18) . . ?
C4 C3 C2 120.85(19) . . ?
C4 C3 C7 111.51(18) . . ?
C2 C3 C7 126.67(18) . . ?
C3 C4 C5 121.67(19) . . ?
C3 C4 C8 114.41(18) . . ?
C5 C4 C8 123.34(18) . . ?
C6 C5 C4 119.05(19) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C15 C7 C9 105.27(16) . . ?
C15 C7 C3 105.09(16) . . ?
C9 C7 C3 107.30(17) . . ?
C15 C7 H7 112.9 . . ?
C9 C7 H7 112.9 . . ?
C3 C7 H7 112.9 . . ?
C14 C8 C20 105.63(17) . . ?
C14 C8 C4 108.37(17) . . ?
C20 C8 C4 103.94(16) . . ?
C14 C8 H8 112.8 . . ?
C20 C8 H8 112.8 . . ?
C4 C8 H8 112.8 . . ?
C10 C9 C14 120.6(2) . . ?
C10 C9 C7 126.58(19) . . ?
C14 C9 C7 112.76(18) . . ?
C9 C10 C11 118.9(2) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C9 120.3(2) . . ?
C13 C14 C8 126.9(2) . . ?
C9 C14 C8 112.71(18) . . ?
C16 C15 C20 120.8(2) . . ?
C16 C15 C7 125.79(19) . . ?
C20 C15 C7 113.42(18) . . ?
C15 C16 C17 119.2(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.1(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 118.7(2) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C15 120.0(2) . . ?
C19 C20 C8 127.99(19) . . ?
C15 C20 C8 111.93(18) . . ?
C34 C33 C2 119.93(19) . . ?
C34 C33 C37 111.62(17) . . ?
C2 C33 C37 128.36(18) . . ?
C33 C34 C35 122.09(19) . . ?
C33 C34 C38 114.38(18) . . ?
C35 C34 C38 123.38(18) . . ?
C36 C35 C34 119.0(2) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C1 121.4(2) . . ?
C35 C36 H36 119.3 . . ?
C1 C36 H36 119.3 . . ?
C39 C37 C45 105.27(16) . . ?
C39 C37 C33 105.99(16) . . ?
C45 C37 C33 106.43(16) . . ?
C39 C37 H37 112.8 . . ?
C45 C37 H37 112.8 . . ?
C33 C37 H37 112.8 . . ?
C50 C38 C44 105.46(17) . . ?
C50 C38 C34 104.34(16) . . ?
C44 C38 C34 107.75(17) . . ?
C50 C38 H38 112.9 . . ?
C44 C38 H38 112.9 . . ?
C34 C38 H38 112.9 . . ?
C40 C39 C44 120.5(2) . . ?
C40 C39 C37 127.13(19) . . ?
C44 C39 C37 112.37(18) . . ?
C39 C40 C41 119.5(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.2(2) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 119.7(2) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 119.8(2) . . ?
C43 C44 C38 127.07(19) . . ?
C39 C44 C38 113.10(18) . . ?
C46 C45 C50 120.3(2) . . ?
C46 C45 C37 126.1(2) . . ?
C50 C45 C37 113.65(18) . . ?
C45 C46 C47 118.8(2) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C48 C47 C46 121.1(2) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 120.1(2) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 119.1(2) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C49 C50 C45 120.6(2) . . ?
C49 C50 C38 127.6(2) . . ?
C45 C50 C38 111.82(18) . . ?
Cl52 C51 Cl53 112.0(2) . . ?
Cl52 C51 Cl54 109.56(16) . . ?
Cl53 C51 Cl54 111.68(18) . . ?
Cl52 C51 H51 107.8 . . ?
Cl53 C51 H51 107.8 . . ?
Cl54 C51 H51 107.8 . . ?
Cl63 C61 Cl62 107.0(14) . . ?
Cl63 C61 Cl64 104.6(15) . . ?
Cl62 C61 Cl64 109.8(11) . . ?
Cl63 C61 H61 111.7 . . ?
Cl62 C61 H61 111.7 . . ?
Cl64 C61 H61 111.7 . . ?

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
C36 C1 C2 C33 -8.0(3) . . . . ?
C6 C1 C2 C33 174.14(19) . . . . ?
C36 C1 C2 C3 168.46(19) . . . . ?
C6 C1 C2 C3 -9.4(3) . . . . ?
C33 C2 C3 C4 -176.1(2) . . . . ?
C1 C2 C3 C4 7.9(3) . . . . ?
C33 C2 C3 C7 16.1(3) . . . . ?
C1 C2 C3 C7 -159.93(19) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C7 C3 C4 C5 168.43(19) . . . . ?
C2 C3 C4 C8 -172.57(18) . . . . ?
C7 C3 C4 C8 -3.1(2) . . . . ?
C3 C4 C5 C6 -4.5(3) . . . . ?
C8 C4 C5 C6 166.2(2) . . . . ?
C4 C5 C6 C1 2.8(3) . . . . ?
C36 C1 C6 C5 -173.6(2) . . . . ?
C2 C1 C6 C5 4.3(3) . . . . ?
C4 C3 C7 C15 -54.7(2) . . . . ?
C2 C3 C7 C15 114.1(2) . . . . ?
C4 C3 C7 C9 57.0(2) . . . . ?
C2 C3 C7 C9 -134.2(2) . . . . ?
C3 C4 C8 C14 -52.3(2) . . . . ?
C5 C4 C8 C14 136.3(2) . . . . ?
C3 C4 C8 C20 59.7(2) . . . . ?
C5 C4 C8 C20 -111.6(2) . . . . ?
C15 C7 C9 C10 -121.1(2) . . . . ?
C3 C7 C9 C10 127.3(2) . . . . ?
C15 C7 C9 C14 55.8(2) . . . . ?
C3 C7 C9 C14 -55.7(2) . . . . ?
C14 C9 C10 C11 -0.7(3) . . . . ?
C7 C9 C10 C11 176.1(2) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C13 C14 C9 0.7(3) . . . . ?
C12 C13 C14 C8 -176.4(2) . . . . ?
C10 C9 C14 C13 0.1(3) . . . . ?
C7 C9 C14 C13 -177.00(19) . . . . ?
C10 C9 C14 C8 177.60(19) . . . . ?
C7 C9 C14 C8 0.5(2) . . . . ?
C20 C8 C14 C13 119.8(2) . . . . ?
C4 C8 C14 C13 -129.3(2) . . . . ?
C20 C8 C14 C9 -57.5(2) . . . . ?
C4 C8 C14 C9 53.4(2) . . . . ?
C9 C7 C15 C16 125.0(2) . . . . ?
C3 C7 C15 C16 -121.8(2) . . . . ?
C9 C7 C15 C20 -56.1(2) . . . . ?
C3 C7 C15 C20 57.0(2) . . . . ?
C20 C15 C16 C17 -1.3(3) . . . . ?
C7 C15 C16 C17 177.47(19) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C19 C20 C15 -0.2(3) . . . . ?
C18 C19 C20 C8 -177.4(2) . . . . ?
C16 C15 C20 C19 1.0(3) . . . . ?
C7 C15 C20 C19 -177.94(18) . . . . ?
C16 C15 C20 C8 178.64(18) . . . . ?
C7 C15 C20 C8 -0.3(2) . . . . ?
C14 C8 C20 C19 -125.4(2) . . . . ?
C4 C8 C20 C19 120.6(2) . . . . ?
C14 C8 C20 C15 57.2(2) . . . . ?
C4 C8 C20 C15 -56.8(2) . . . . ?
C3 C2 C33 C34 -165.0(2) . . . . ?
C1 C2 C33 C34 11.0(3) . . . . ?
C3 C2 C33 C37 18.7(3) . . . . ?
C1 C2 C33 C37 -165.29(19) . . . . ?
C2 C33 C34 C35 -6.3(3) . . . . ?
C37 C33 C34 C35 170.55(19) . . . . ?
C2 C33 C34 C38 177.97(18) . . . . ?
C37 C33 C34 C38 -5.2(2) . . . . ?
C33 C34 C35 C36 -2.0(3) . . . . ?
C38 C34 C35 C36 173.33(19) . . . . ?
C34 C35 C36 C1 5.1(3) . . . . ?
C6 C1 C36 C35 177.9(2) . . . . ?
C2 C1 C36 C35 0.0(3) . . . . ?
C34 C33 C37 C39 59.5(2) . . . . ?
C2 C33 C37 C39 -123.9(2) . . . . ?
C34 C33 C37 C45 -52.2(2) . . . . ?
C2 C33 C37 C45 124.3(2) . . . . ?
C33 C34 C38 C50 60.7(2) . . . . ?
C35 C34 C38 C50 -114.9(2) . . . . ?
C33 C34 C38 C44 -51.0(2) . . . . ?
C35 C34 C38 C44 133.3(2) . . . . ?
C45 C37 C39 C40 -122.7(2) . . . . ?
C33 C37 C39 C40 124.7(2) . . . . ?
C45 C37 C39 C44 55.5(2) . . . . ?
C33 C37 C39 C44 -57.1(2) . . . . ?
C44 C39 C40 C41 -0.7(3) . . . . ?
C37 C39 C40 C41 177.41(19) . . . . ?
C39 C40 C41 C42 0.1(3) . . . . ?
C40 C41 C42 C43 0.3(3) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
C42 C43 C44 C39 -0.5(3) . . . . ?
C42 C43 C44 C38 -178.8(2) . . . . ?
C40 C39 C44 C43 0.9(3) . . . . ?
C37 C39 C44 C43 -177.49(18) . . . . ?
C40 C39 C44 C38 179.37(19) . . . . ?
C37 C39 C44 C38 1.0(2) . . . . ?
C50 C38 C44 C43 120.5(2) . . . . ?
C34 C38 C44 C43 -128.5(2) . . . . ?
C50 C38 C44 C39 -57.8(2) . . . . ?
C34 C38 C44 C39 53.1(2) . . . . ?
C39 C37 C45 C46 121.0(2) . . . . ?
C33 C37 C45 C46 -126.8(2) . . . . ?
C39 C37 C45 C50 -56.8(2) . . . . ?
C33 C37 C45 C50 55.5(2) . . . . ?
C50 C45 C46 C47 -1.7(3) . . . . ?
C37 C45 C46 C47 -179.33(19) . . . . ?
C45 C46 C47 C48 0.4(3) . . . . ?
C46 C47 C48 C49 0.8(3) . . . . ?
C47 C48 C49 C50 -0.6(3) . . . . ?
C48 C49 C50 C45 -0.7(3) . . . . ?
C48 C49 C50 C38 178.6(2) . . . . ?
C46 C45 C50 C49 1.9(3) . . . . ?
C37 C45 C50 C49 179.78(19) . . . . ?
C46 C45 C50 C38 -177.55(19) . . . . ?
C37 C45 C50 C38 0.3(2) . . . . ?
C44 C38 C50 C49 -122.9(2) . . . . ?
C34 C38 C50 C49 123.7(2) . . . . ?
C44 C38 C50 C45 56.5(2) . . . . ?
C34 C38 C50 C45 -56.9(2) . . . . ?



# END of CIF
