# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_190109j
_database_code_depnum_ccdc_archive 'CCDC 2012173'
loop_
_audit_author_name
_audit_author_address
'Bo Jiang'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H22 O2'
_chemical_formula_weight         486.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3098(12)
_cell_length_b                   13.7446(13)
_cell_length_c                   17.4726(15)
_cell_angle_alpha                73.485(2)
_cell_angle_beta                 74.442(2)
_cell_angle_gamma                81.549(4)
_cell_volume                     2501.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1568
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.08

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9684
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12484
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.1913
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       13
_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         2.34
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8646
_reflns_number_gt                2840
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8646
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2215
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2765
_refine_ls_wR_factor_gt          0.2014
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_restrained_S_all      0.840
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5402(4) 0.8690(3) 0.4914(3) 0.0575(11) Uani 1 1 d . . .
O2 O 0.4604(4) 0.5289(3) 0.6013(2) 0.0662(12) Uani 1 1 d . . .
O3 O 0.0543(4) 0.9301(3) 0.9403(2) 0.0661(12) Uani 1 1 d . . .
O4 O -0.0753(4) 0.6053(3) 1.0832(2) 0.0772(14) Uani 1 1 d . . .
C1 C 0.5397(5) 0.7671(4) 0.5462(3) 0.0495(15) Uani 1 1 d . . .
H1 H 0.4766 0.7690 0.5967 0.059 Uiso 1 1 calc R . .
C2 C 0.5027(5) 0.6944(4) 0.5073(3) 0.0511(16) Uani 1 1 d . . .
H2 H 0.4181 0.7088 0.5006 0.061 Uiso 1 1 calc R . .
C3 C 0.5299(6) 0.5879(4) 0.5532(3) 0.0503(16) Uani 1 1 d . . .
C4 C 0.6706(5) 0.5698(4) 0.5257(3) 0.0439(14) Uani 1 1 d . . .
C5 C 0.6904(5) 0.6301(4) 0.4345(3) 0.0394(13) Uani 1 1 d . . .
C6 C 0.5982(5) 0.7021(4) 0.4277(3) 0.0445(15) Uani 1 1 d . . .
C7 C 0.5933(5) 0.8022(4) 0.3705(3) 0.0417(14) Uani 1 1 d . . .
C8 C 0.5607(5) 0.8808(4) 0.4087(4) 0.0473(15) Uani 1 1 d . . .
C9 C 0.5479(5) 0.9822(4) 0.3638(4) 0.0599(17) Uani 1 1 d . . .
H9 H 0.5245 1.0340 0.3906 0.072 Uiso 1 1 calc R . .
C10 C 0.5698(6) 1.0040(4) 0.2816(4) 0.0640(18) Uani 1 1 d . . .
H10 H 0.5630 1.0718 0.2521 0.077 Uiso 1 1 calc R . .
C11 C 0.6028(5) 0.9282(4) 0.2383(4) 0.0514(16) Uani 1 1 d . . .
C12 C 0.6137(5) 0.8254(4) 0.2833(4) 0.0471(15) Uani 1 1 d . . .
C13 C 0.6448(6) 0.7483(5) 0.2403(4) 0.0595(17) Uani 1 1 d . . .
H13 H 0.6502 0.6802 0.2692 0.071 Uiso 1 1 calc R . .
C14 C 0.6667(6) 0.7742(5) 0.1561(4) 0.0643(18) Uani 1 1 d . . .
H14 H 0.6858 0.7234 0.1282 0.077 Uiso 1 1 calc R . .
C15 C 0.6607(7) 0.8744(6) 0.1130(4) 0.082(2) Uani 1 1 d . . .
H15 H 0.6796 0.8910 0.0559 0.098 Uiso 1 1 calc R . .
C16 C 0.6276(6) 0.9494(5) 0.1525(4) 0.0682(19) Uani 1 1 d . . .
H16 H 0.6212 1.0167 0.1219 0.082 Uiso 1 1 calc R . .
C17 C 0.6604(5) 0.7328(4) 0.5694(3) 0.0474(15) Uani 1 1 d . . .
C18 C 0.7180(5) 0.6356(4) 0.5674(3) 0.0418(14) Uani 1 1 d . . .
C19 C 0.8210(6) 0.6036(4) 0.5995(3) 0.0556(16) Uani 1 1 d . . .
H19 H 0.8583 0.5385 0.5998 0.067 Uiso 1 1 calc R . .
C20 C 0.8691(6) 0.6652(5) 0.6309(4) 0.0616(18) Uani 1 1 d . . .
H20 H 0.9382 0.6424 0.6522 0.074 Uiso 1 1 calc R . .
C21 C 0.8127(6) 0.7632(5) 0.6304(4) 0.0670(19) Uani 1 1 d . . .
H21 H 0.8449 0.8064 0.6507 0.080 Uiso 1 1 calc R . .
C22 C 0.7113(6) 0.7946(5) 0.6003(4) 0.0589(17) Uani 1 1 d . . .
H22 H 0.6746 0.8598 0.6004 0.071 Uiso 1 1 calc R . .
C23 C 0.7163(5) 0.4629(4) 0.5447(3) 0.0474(15) Uani 1 1 d . . .
C24 C 0.7485(5) 0.3757(4) 0.5639(3) 0.0475(15) Uani 1 1 d . . .
C25 C 0.7889(5) 0.2703(4) 0.5848(3) 0.0456(15) Uani 1 1 d . . .
C26 C 0.7145(6) 0.2003(5) 0.6436(4) 0.0668(19) Uani 1 1 d . . .
H26 H 0.6370 0.2214 0.6714 0.080 Uiso 1 1 calc R . .
C27 C 0.7565(8) 0.0979(5) 0.6610(5) 0.083(2) Uani 1 1 d . . .
H27 H 0.7067 0.0504 0.7007 0.100 Uiso 1 1 calc R . .
C28 C 0.8702(8) 0.0666(6) 0.6205(5) 0.088(2) Uani 1 1 d . . .
H28 H 0.8968 -0.0021 0.6316 0.106 Uiso 1 1 calc R . .
C29 C 0.9436(7) 0.1353(5) 0.5644(4) 0.074(2) Uani 1 1 d . . .
H29 H 1.0221 0.1142 0.5381 0.089 Uiso 1 1 calc R . .
C30 C 0.9033(6) 0.2357(5) 0.5461(4) 0.0620(18) Uani 1 1 d . . .
H30 H 0.9545 0.2820 0.5064 0.074 Uiso 1 1 calc R . .
C31 C 0.8083(5) 0.6186(4) 0.3755(3) 0.0409(14) Uani 1 1 d . . .
C32 C 0.8291(5) 0.5444(4) 0.3327(3) 0.0528(16) Uani 1 1 d . . .
H32 H 0.7694 0.4992 0.3435 0.063 Uiso 1 1 calc R . .
C33 C 0.9366(6) 0.5368(5) 0.2749(4) 0.0678(19) Uani 1 1 d . . .
H33 H 0.9486 0.4884 0.2450 0.081 Uiso 1 1 calc R . .
C34 C 1.0252(6) 0.6000(6) 0.2614(4) 0.079(2) Uani 1 1 d . . .
H34 H 1.0995 0.5929 0.2237 0.095 Uiso 1 1 calc R . .
C35 C 1.0070(7) 0.6744(6) 0.3025(4) 0.078(2) Uani 1 1 d . . .
H35 H 1.0679 0.7185 0.2917 0.094 Uiso 1 1 calc R . .
C36 C 0.8977(6) 0.6837(4) 0.3601(4) 0.0607(18) Uani 1 1 d . . .
H36 H 0.8850 0.7338 0.3883 0.073 Uiso 1 1 calc R . .
C37 C 0.0343(6) 0.8390(4) 1.0055(3) 0.0541(16) Uani 1 1 d . . .
H37 H -0.0326 0.8552 1.0500 0.065 Uiso 1 1 calc R . .
C38 C -0.0063(5) 0.7581(4) 0.9772(3) 0.0515(16) Uani 1 1 d . . .
H38 H -0.0872 0.7757 0.9643 0.062 Uiso 1 1 calc R . .
C39 C 0.0036(6) 0.6562(5) 1.0357(4) 0.0570(17) Uani 1 1 d . . .
C40 C 0.1426(5) 0.6259(4) 1.0190(3) 0.0498(16) Uani 1 1 d . . .
C41 C 0.1785(6) 0.6669(4) 0.9243(3) 0.0476(15) Uani 1 1 d . . .
C42 C 0.0959(5) 0.7448(4) 0.9043(3) 0.0465(15) Uani 1 1 d . . .
C43 C 0.1081(5) 0.8354(4) 0.8365(3) 0.0449(14) Uani 1 1 d . . .
C44 C 0.0830(5) 0.9268(4) 0.8590(4) 0.0502(15) Uani 1 1 d . . .
C45 C 0.0932(6) 1.0196(4) 0.8026(4) 0.0587(17) Uani 1 1 d . . .
H45 H 0.0761 1.0792 0.8200 0.070 Uiso 1 1 calc R . .
C46 C 0.1284(6) 1.0237(4) 0.7215(4) 0.0609(18) Uani 1 1 d . . .
H46 H 0.1358 1.0865 0.6830 0.073 Uiso 1 1 calc R . .
C47 C 0.1542(5) 0.9334(4) 0.6945(3) 0.0446(14) Uani 1 1 d . . .
C48 C 0.1407(5) 0.8400(4) 0.7502(3) 0.0418(14) Uani 1 1 d . . .
C49 C 0.1632(5) 0.7515(4) 0.7212(3) 0.0498(15) Uani 1 1 d . . .
H49 H 0.1526 0.6881 0.7585 0.060 Uiso 1 1 calc R . .
C50 C 0.2002(5) 0.7579(4) 0.6394(4) 0.0551(16) Uani 1 1 d . . .
H50 H 0.2133 0.6989 0.6213 0.066 Uiso 1 1 calc R . .
C51 C 0.2188(5) 0.8512(5) 0.5826(4) 0.0574(17) Uani 1 1 d . . .
H51 H 0.2482 0.8545 0.5269 0.069 Uiso 1 1 calc R . .
C52 C 0.1937(5) 0.9389(4) 0.6089(3) 0.0548(16) Uani 1 1 d . . .
H52 H 0.2026 1.0019 0.5707 0.066 Uiso 1 1 calc R . .
C53 C 0.1478(6) 0.8008(5) 1.0398(3) 0.0522(16) Uani 1 1 d . . .
C54 C 0.1964(6) 0.6983(5) 1.0505(3) 0.0512(16) Uani 1 1 d . . .
C55 C 0.2952(6) 0.6660(5) 1.0879(4) 0.0601(17) Uani 1 1 d . . .
H55 H 0.3272 0.5986 1.0957 0.072 Uiso 1 1 calc R . .
C56 C 0.3456(6) 0.7335(5) 1.1131(4) 0.0693(19) Uani 1 1 d . . .
H56 H 0.4122 0.7119 1.1372 0.083 Uiso 1 1 calc R . .
C57 C 0.2964(7) 0.8341(6) 1.1025(4) 0.076(2) Uani 1 1 d . . .
H57 H 0.3292 0.8795 1.1204 0.091 Uiso 1 1 calc R . .
C58 C 0.1998(7) 0.8662(5) 1.0657(4) 0.071(2) Uani 1 1 d . . .
H58 H 0.1686 0.9339 1.0581 0.086 Uiso 1 1 calc R . .
C59 C 0.1768(6) 0.5191(5) 1.0492(4) 0.0592(18) Uani 1 1 d . . .
C60 C 0.2088(6) 0.4314(5) 1.0713(3) 0.0526(16) Uani 1 1 d . . .
C61 C 0.2472(6) 0.3254(4) 1.0926(4) 0.0539(16) Uani 1 1 d . . .
C62 C 0.1766(6) 0.2577(5) 1.1579(4) 0.0654(19) Uani 1 1 d . . .
H62 H 0.1045 0.2817 1.1897 0.079 Uiso 1 1 calc R . .
C63 C 0.2126(8) 0.1553(5) 1.1759(4) 0.079(2) Uani 1 1 d . . .
H63 H 0.1630 0.1100 1.2180 0.095 Uiso 1 1 calc R . .
C64 C 0.3225(9) 0.1202(6) 1.1313(5) 0.088(2) Uani 1 1 d . . .
H64 H 0.3482 0.0513 1.1444 0.106 Uiso 1 1 calc R . .
C65 C 0.3932(8) 0.1860(6) 1.0686(5) 0.087(2) Uani 1 1 d . . .
H65 H 0.4668 0.1621 1.0382 0.104 Uiso 1 1 calc R . .
C66 C 0.3565(7) 0.2863(5) 1.0503(4) 0.074(2) Uani 1 1 d . . .
H66 H 0.4068 0.3306 1.0078 0.089 Uiso 1 1 calc R . .
C67 C 0.2973(5) 0.6382(4) 0.8750(3) 0.0418(14) Uani 1 1 d . . .
C68 C 0.3197(6) 0.5468(4) 0.8538(4) 0.0593(17) Uani 1 1 d . . .
H68 H 0.2588 0.5012 0.8721 0.071 Uiso 1 1 calc R . .
C69 C 0.4305(7) 0.5234(5) 0.8062(4) 0.078(2) Uani 1 1 d . . .
H69 H 0.4434 0.4628 0.7904 0.093 Uiso 1 1 calc R . .
C70 C 0.5241(7) 0.5875(6) 0.7810(4) 0.080(2) Uani 1 1 d . . .
H70 H 0.6002 0.5698 0.7494 0.096 Uiso 1 1 calc R . .
C71 C 0.5037(7) 0.6770(6) 0.8029(4) 0.080(2) Uani 1 1 d . . .
H71 H 0.5662 0.7210 0.7862 0.096 Uiso 1 1 calc R . .
C72 C 0.3926(6) 0.7021(4) 0.8490(4) 0.0556(16) Uani 1 1 d . . .
H72 H 0.3798 0.7636 0.8635 0.067 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.365(6) . ?
O1 C1 1.454(6) . ?
O2 C3 1.195(6) . ?
O3 C44 1.383(6) . ?
O3 C37 1.432(6) . ?
O4 C39 1.195(6) . ?
C1 C17 1.500(8) . ?
C1 C2 1.515(7) . ?
C1 H1 0.9800 . ?
C2 C3 1.488(8) . ?
C2 C6 1.502(7) . ?
C2 H2 0.9800 . ?
C3 C4 1.538(8) . ?
C4 C23 1.460(7) . ?
C4 C18 1.536(7) . ?
C4 C5 1.546(7) . ?
C5 C6 1.333(7) . ?
C5 C31 1.469(7) . ?
C6 C7 1.455(7) . ?
C7 C8 1.384(7) . ?
C7 C12 1.425(7) . ?
C8 C9 1.399(7) . ?
C9 C10 1.341(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.407(8) . ?
C10 H10 0.9300 . ?
C11 C16 1.401(8) . ?
C11 C12 1.414(7) . ?
C12 C13 1.418(7) . ?
C13 C14 1.373(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.354(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.385(7) . ?
C17 C18 1.403(7) . ?
C18 C19 1.388(7) . ?
C19 C20 1.368(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.402(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.351(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.178(7) . ?
C24 C25 1.426(8) . ?
C25 C30 1.375(8) . ?
C25 C26 1.379(7) . ?
C26 C27 1.392(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.344(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.363(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.371(7) . ?
C31 C32 1.386(7) . ?
C32 C33 1.369(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.351(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.509(7) . ?
C37 C53 1.523(8) . ?
C37 H37 0.9800 . ?
C38 C39 1.490(8) . ?
C38 C42 1.507(7) . ?
C38 H38 0.9800 . ?
C39 C40 1.537(8) . ?
C40 C59 1.443(8) . ?
C40 C54 1.526(7) . ?
C40 C41 1.548(7) . ?
C41 C42 1.345(8) . ?
C41 C67 1.457(8) . ?
C42 C43 1.448(7) . ?
C43 C44 1.389(7) . ?
C43 C48 1.438(7) . ?
C44 C45 1.370(7) . ?
C45 C46 1.353(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.414(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.373(7) . ?
C47 C52 1.425(7) . ?
C48 C49 1.412(7) . ?
C49 C50 1.357(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.384(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.374(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C58 1.374(8) . ?
C53 C54 1.415(8) . ?
C54 C55 1.397(8) . ?
C55 C56 1.381(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.392(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.370(9) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.190(8) . ?
C60 C61 1.428(8) . ?
C61 C66 1.379(8) . ?
C61 C62 1.390(7) . ?
C62 C63 1.375(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.380(10) . ?
C63 H63 0.9300 . ?
C64 C65 1.355(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.353(8) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.378(7) . ?
C67 C72 1.388(7) . ?
C68 C69 1.356(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.376(9) . ?
C69 H69 0.9300 . ?
C70 C71 1.360(8) . ?
C70 H70 0.9300 . ?
C71 C72 1.355(8) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C1 119.6(4) . . ?
C44 O3 C37 120.9(4) . . ?
O1 C1 C17 112.1(4) . . ?
O1 C1 C2 109.4(4) . . ?
C17 C1 C2 112.4(5) . . ?
O1 C1 H1 107.6 . . ?
C17 C1 H1 107.6 . . ?
C2 C1 H1 107.6 . . ?
C3 C2 C6 101.5(5) . . ?
C3 C2 C1 109.2(5) . . ?
C6 C2 C1 104.1(4) . . ?
C3 C2 H2 113.6 . . ?
C6 C2 H2 113.6 . . ?
C1 C2 H2 113.6 . . ?
O2 C3 C2 129.0(6) . . ?
O2 C3 C4 126.9(6) . . ?
C2 C3 C4 104.2(4) . . ?
C23 C4 C18 114.4(5) . . ?
C23 C4 C3 114.1(4) . . ?
C18 C4 C3 103.2(4) . . ?
C23 C4 C5 118.4(5) . . ?
C18 C4 C5 105.1(4) . . ?
C3 C4 C5 99.5(4) . . ?
C6 C5 C31 129.5(5) . . ?
C6 C5 C4 108.2(5) . . ?
C31 C5 C4 120.8(5) . . ?
C5 C6 C7 131.0(5) . . ?
C5 C6 C2 112.1(5) . . ?
C7 C6 C2 112.9(5) . . ?
C8 C7 C12 119.0(5) . . ?
C8 C7 C6 113.4(5) . . ?
C12 C7 C6 127.7(5) . . ?
O1 C8 C7 124.7(5) . . ?
O1 C8 C9 113.8(5) . . ?
C7 C8 C9 121.5(6) . . ?
C10 C9 C8 119.5(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 122.4(6) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C16 C11 C10 123.3(6) . . ?
C16 C11 C12 118.1(6) . . ?
C10 C11 C12 118.6(6) . . ?
C11 C12 C13 119.0(5) . . ?
C11 C12 C7 119.1(5) . . ?
C13 C12 C7 121.9(5) . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 121.5(6) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C22 C17 C18 118.8(6) . . ?
C22 C17 C1 119.4(6) . . ?
C18 C17 C1 121.5(5) . . ?
C19 C18 C17 118.7(5) . . ?
C19 C18 C4 121.6(5) . . ?
C17 C18 C4 119.7(5) . . ?
C20 C19 C18 121.7(6) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 119.0(6) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 119.8(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 121.9(6) . . ?
C21 C22 H22 119.0 . . ?
C17 C22 H22 119.0 . . ?
C24 C23 C4 176.5(6) . . ?
C23 C24 C25 178.5(7) . . ?
C30 C25 C26 118.1(5) . . ?
C30 C25 C24 120.6(5) . . ?
C26 C25 C24 121.2(6) . . ?
C25 C26 C27 119.4(6) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.9(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.2(7) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 121.8(6) . . ?
C29 C30 H30 119.1 . . ?
C25 C30 H30 119.1 . . ?
C36 C31 C32 119.2(5) . . ?
C36 C31 C5 120.0(5) . . ?
C32 C31 C5 120.7(5) . . ?
C33 C32 C31 120.8(6) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.9(6) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 119.7(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 119.7(6) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
O3 C37 C38 110.5(5) . . ?
O3 C37 C53 111.6(5) . . ?
C38 C37 C53 111.4(5) . . ?
O3 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
C53 C37 H37 107.7 . . ?
C39 C38 C42 100.9(5) . . ?
C39 C38 C37 111.0(5) . . ?
C42 C38 C37 104.2(4) . . ?
C39 C38 H38 113.2 . . ?
C42 C38 H38 113.2 . . ?
C37 C38 H38 113.2 . . ?
O4 C39 C38 130.1(6) . . ?
O4 C39 C40 126.0(6) . . ?
C38 C39 C40 103.8(5) . . ?
C59 C40 C54 115.4(5) . . ?
C59 C40 C39 115.5(5) . . ?
C54 C40 C39 105.1(5) . . ?
C59 C40 C41 114.8(5) . . ?
C54 C40 C41 104.3(4) . . ?
C39 C40 C41 99.9(5) . . ?
C42 C41 C67 129.4(5) . . ?
C42 C41 C40 107.0(5) . . ?
C67 C41 C40 122.0(5) . . ?
C41 C42 C43 130.6(5) . . ?
C41 C42 C38 112.7(5) . . ?
C43 C42 C38 112.7(5) . . ?
C44 C43 C48 117.7(5) . . ?
C44 C43 C42 115.2(5) . . ?
C48 C43 C42 127.1(5) . . ?
C45 C44 O3 115.2(5) . . ?
C45 C44 C43 122.7(5) . . ?
O3 C44 C43 121.9(5) . . ?
C46 C45 C44 119.4(6) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 120.7(5) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 120.5(5) . . ?
C48 C47 C52 119.5(5) . . ?
C46 C47 C52 120.0(5) . . ?
C47 C48 C49 119.1(5) . . ?
C47 C48 C43 118.9(5) . . ?
C49 C48 C43 122.1(5) . . ?
C50 C49 C48 120.8(5) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 120.8(6) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 119.7(5) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C47 120.0(5) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C58 C53 C54 119.2(6) . . ?
C58 C53 C37 119.0(6) . . ?
C54 C53 C37 121.7(5) . . ?
C55 C54 C53 119.0(5) . . ?
C55 C54 C40 121.3(6) . . ?
C53 C54 C40 119.6(6) . . ?
C56 C55 C54 120.5(6) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 119.7(6) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 120.0(6) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C53 121.5(7) . . ?
C57 C58 H58 119.2 . . ?
C53 C58 H58 119.2 . . ?
C60 C59 C40 177.4(7) . . ?
C59 C60 C61 176.2(7) . . ?
C66 C61 C62 117.2(6) . . ?
C66 C61 C60 121.6(6) . . ?
C62 C61 C60 121.2(6) . . ?
C63 C62 C61 120.5(7) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C64 119.7(7) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 120.1(7) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C66 C65 C64 119.9(8) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 122.4(7) . . ?
C65 C66 H66 118.8 . . ?
C61 C66 H66 118.8 . . ?
C68 C67 C72 118.0(5) . . ?
C68 C67 C41 121.5(5) . . ?
C72 C67 C41 120.5(5) . . ?
C69 C68 C67 120.0(6) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 121.4(6) . . ?
C68 C69 H69 119.3 . . ?
C70 C69 H69 119.3 . . ?
C71 C70 C69 119.0(7) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
C72 C71 C70 120.1(7) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C71 C72 C67 121.5(6) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 H72 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 O1 C1 C17 98.4(6) . . . . ?
C8 O1 C1 C2 -27.0(7) . . . . ?
O1 C1 C2 C3 167.0(4) . . . . ?
C17 C1 C2 C3 41.8(6) . . . . ?
O1 C1 C2 C6 59.2(6) . . . . ?
C17 C1 C2 C6 -66.0(6) . . . . ?
C6 C2 C3 O2 -146.2(6) . . . . ?
C1 C2 C3 O2 104.2(7) . . . . ?
C6 C2 C3 C4 34.5(5) . . . . ?
C1 C2 C3 C4 -75.0(5) . . . . ?
O2 C3 C4 C23 16.7(8) . . . . ?
C2 C3 C4 C23 -164.1(5) . . . . ?
O2 C3 C4 C18 -108.1(6) . . . . ?
C2 C3 C4 C18 71.1(5) . . . . ?
O2 C3 C4 C5 143.8(5) . . . . ?
C2 C3 C4 C5 -37.0(5) . . . . ?
C23 C4 C5 C6 150.1(5) . . . . ?
C18 C4 C5 C6 -80.6(5) . . . . ?
C3 C4 C5 C6 26.0(5) . . . . ?
C23 C4 C5 C31 -42.4(7) . . . . ?
C18 C4 C5 C31 86.9(5) . . . . ?
C3 C4 C5 C31 -166.6(4) . . . . ?
C31 C5 C6 C7 -15.6(10) . . . . ?
C4 C5 C6 C7 150.4(5) . . . . ?
C31 C5 C6 C2 -171.1(5) . . . . ?
C4 C5 C6 C2 -5.1(6) . . . . ?
C3 C2 C6 C5 -18.8(6) . . . . ?
C1 C2 C6 C5 94.6(5) . . . . ?
C3 C2 C6 C7 -178.9(4) . . . . ?
C1 C2 C6 C7 -65.5(6) . . . . ?
C5 C6 C7 C8 -120.6(6) . . . . ?
C2 C6 C7 C8 34.7(7) . . . . ?
C5 C6 C7 C12 61.6(9) . . . . ?
C2 C6 C7 C12 -143.1(5) . . . . ?
C1 O1 C8 C7 -6.4(8) . . . . ?
C1 O1 C8 C9 174.6(5) . . . . ?
C12 C7 C8 O1 -179.1(5) . . . . ?
C6 C7 C8 O1 2.9(8) . . . . ?
C12 C7 C8 C9 -0.2(8) . . . . ?
C6 C7 C8 C9 -178.2(5) . . . . ?
O1 C8 C9 C10 177.8(6) . . . . ?
C7 C8 C9 C10 -1.2(9) . . . . ?
C8 C9 C10 C11 1.5(10) . . . . ?
C9 C10 C11 C16 -179.1(6) . . . . ?
C9 C10 C11 C12 -0.3(9) . . . . ?
C16 C11 C12 C13 -2.2(8) . . . . ?
C10 C11 C12 C13 178.9(5) . . . . ?
C16 C11 C12 C7 177.7(5) . . . . ?
C10 C11 C12 C7 -1.2(8) . . . . ?
C8 C7 C12 C11 1.4(8) . . . . ?
C6 C7 C12 C11 179.0(5) . . . . ?
C8 C7 C12 C13 -178.7(5) . . . . ?
C6 C7 C12 C13 -1.0(9) . . . . ?
C11 C12 C13 C14 1.6(9) . . . . ?
C7 C12 C13 C14 -178.3(5) . . . . ?
C12 C13 C14 C15 1.0(10) . . . . ?
C13 C14 C15 C16 -3.0(11) . . . . ?
C14 C15 C16 C11 2.4(11) . . . . ?
C10 C11 C16 C15 179.1(7) . . . . ?
C12 C11 C16 C15 0.2(10) . . . . ?
O1 C1 C17 C22 51.8(7) . . . . ?
C2 C1 C17 C22 175.4(5) . . . . ?
O1 C1 C17 C18 -133.8(5) . . . . ?
C2 C1 C17 C18 -10.1(7) . . . . ?
C22 C17 C18 C19 2.6(8) . . . . ?
C1 C17 C18 C19 -171.8(5) . . . . ?
C22 C17 C18 C4 -174.0(5) . . . . ?
C1 C17 C18 C4 11.5(8) . . . . ?
C23 C4 C18 C19 17.8(7) . . . . ?
C3 C4 C18 C19 142.4(5) . . . . ?
C5 C4 C18 C19 -113.8(5) . . . . ?
C23 C4 C18 C17 -165.6(5) . . . . ?
C3 C4 C18 C17 -41.0(6) . . . . ?
C5 C4 C18 C17 62.8(6) . . . . ?
C17 C18 C19 C20 -1.8(8) . . . . ?
C4 C18 C19 C20 174.8(5) . . . . ?
C18 C19 C20 C21 0.0(9) . . . . ?
C19 C20 C21 C22 1.0(9) . . . . ?
C20 C21 C22 C17 -0.1(10) . . . . ?
C18 C17 C22 C21 -1.7(9) . . . . ?
C1 C17 C22 C21 172.8(6) . . . . ?
C18 C4 C23 C24 81(10) . . . . ?
C3 C4 C23 C24 -37(11) . . . . ?
C5 C4 C23 C24 -154(10) . . . . ?
C4 C23 C24 C25 157(18) . . . . ?
C23 C24 C25 C30 41(24) . . . . ?
C23 C24 C25 C26 -138(23) . . . . ?
C30 C25 C26 C27 -0.7(9) . . . . ?
C24 C25 C26 C27 178.7(6) . . . . ?
C25 C26 C27 C28 -0.1(11) . . . . ?
C26 C27 C28 C29 1.5(12) . . . . ?
C27 C28 C29 C30 -2.1(12) . . . . ?
C28 C29 C30 C25 1.4(11) . . . . ?
C26 C25 C30 C29 0.0(9) . . . . ?
C24 C25 C30 C29 -179.4(6) . . . . ?
C6 C5 C31 C36 71.3(8) . . . . ?
C4 C5 C31 C36 -93.1(6) . . . . ?
C6 C5 C31 C32 -106.5(7) . . . . ?
C4 C5 C31 C32 89.0(6) . . . . ?
C36 C31 C32 C33 -1.1(8) . . . . ?
C5 C31 C32 C33 176.8(5) . . . . ?
C31 C32 C33 C34 2.4(9) . . . . ?
C32 C33 C34 C35 -2.6(10) . . . . ?
C33 C34 C35 C36 1.6(11) . . . . ?
C32 C31 C36 C35 0.0(9) . . . . ?
C5 C31 C36 C35 -177.9(6) . . . . ?
C34 C35 C36 C31 -0.2(10) . . . . ?
C44 O3 C37 C38 -25.0(7) . . . . ?
C44 O3 C37 C53 99.6(6) . . . . ?
O3 C37 C38 C39 165.4(5) . . . . ?
C53 C37 C38 C39 40.7(6) . . . . ?
O3 C37 C38 C42 57.6(6) . . . . ?
C53 C37 C38 C42 -67.1(6) . . . . ?
C42 C38 C39 O4 -141.7(6) . . . . ?
C37 C38 C39 O4 108.3(7) . . . . ?
C42 C38 C39 C40 35.6(5) . . . . ?
C37 C38 C39 C40 -74.4(6) . . . . ?
O4 C39 C40 C59 15.0(9) . . . . ?
C38 C39 C40 C59 -162.4(5) . . . . ?
O4 C39 C40 C54 -113.4(6) . . . . ?
C38 C39 C40 C54 69.2(5) . . . . ?
O4 C39 C40 C41 138.7(6) . . . . ?
C38 C39 C40 C41 -38.7(5) . . . . ?
C59 C40 C41 C42 151.3(5) . . . . ?
C54 C40 C41 C42 -81.5(6) . . . . ?
C39 C40 C41 C42 27.0(5) . . . . ?
C59 C40 C41 C67 -42.1(7) . . . . ?
C54 C40 C41 C67 85.2(6) . . . . ?
C39 C40 C41 C67 -166.3(5) . . . . ?
C67 C41 C42 C43 -15.1(10) . . . . ?
C40 C41 C42 C43 150.2(5) . . . . ?
C67 C41 C42 C38 -170.7(5) . . . . ?
C40 C41 C42 C38 -5.4(6) . . . . ?
C39 C38 C42 C41 -19.4(6) . . . . ?
C37 C38 C42 C41 95.9(6) . . . . ?
C39 C38 C42 C43 -179.5(5) . . . . ?
C37 C38 C42 C43 -64.2(6) . . . . ?
C41 C42 C43 C44 -120.9(7) . . . . ?
C38 C42 C43 C44 34.6(7) . . . . ?
C41 C42 C43 C48 60.3(9) . . . . ?
C38 C42 C43 C48 -144.2(6) . . . . ?
C37 O3 C44 C45 176.6(5) . . . . ?
C37 O3 C44 C43 -7.8(8) . . . . ?
C48 C43 C44 C45 -2.8(9) . . . . ?
C42 C43 C44 C45 178.3(6) . . . . ?
C48 C43 C44 O3 -178.1(5) . . . . ?
C42 C43 C44 O3 3.0(8) . . . . ?
O3 C44 C45 C46 176.0(5) . . . . ?
C43 C44 C45 C46 0.4(10) . . . . ?
C44 C45 C46 C47 0.2(10) . . . . ?
C45 C46 C47 C48 1.7(9) . . . . ?
C45 C46 C47 C52 -178.7(6) . . . . ?
C46 C47 C48 C49 177.9(5) . . . . ?
C52 C47 C48 C49 -1.7(8) . . . . ?
C46 C47 C48 C43 -4.2(8) . . . . ?
C52 C47 C48 C43 176.2(5) . . . . ?
C44 C43 C48 C47 4.6(8) . . . . ?
C42 C43 C48 C47 -176.6(5) . . . . ?
C44 C43 C48 C49 -177.5(5) . . . . ?
C42 C43 C48 C49 1.3(9) . . . . ?
C47 C48 C49 C50 1.4(8) . . . . ?
C43 C48 C49 C50 -176.5(5) . . . . ?
C48 C49 C50 C51 1.1(9) . . . . ?
C49 C50 C51 C52 -3.3(9) . . . . ?
C50 C51 C52 C47 2.9(9) . . . . ?
C48 C47 C52 C51 -0.4(9) . . . . ?
C46 C47 C52 C51 180.0(6) . . . . ?
O3 C37 C53 C58 53.6(7) . . . . ?
C38 C37 C53 C58 177.7(5) . . . . ?
O3 C37 C53 C54 -130.5(5) . . . . ?
C38 C37 C53 C54 -6.4(7) . . . . ?
C58 C53 C54 C55 0.6(8) . . . . ?
C37 C53 C54 C55 -175.3(5) . . . . ?
C58 C53 C54 C40 -177.7(5) . . . . ?
C37 C53 C54 C40 6.4(8) . . . . ?
C59 C40 C54 C55 15.8(8) . . . . ?
C39 C40 C54 C55 144.2(5) . . . . ?
C41 C40 C54 C55 -111.1(6) . . . . ?
C59 C40 C54 C53 -166.0(5) . . . . ?
C39 C40 C54 C53 -37.5(6) . . . . ?
C41 C40 C54 C53 67.1(7) . . . . ?
C53 C54 C55 C56 -0.7(8) . . . . ?
C40 C54 C55 C56 177.5(5) . . . . ?
C54 C55 C56 C57 1.0(9) . . . . ?
C55 C56 C57 C58 -1.2(10) . . . . ?
C56 C57 C58 C53 1.1(10) . . . . ?
C54 C53 C58 C57 -0.8(9) . . . . ?
C37 C53 C58 C57 175.3(6) . . . . ?
C54 C40 C59 C60 -94(16) . . . . ?
C39 C40 C59 C60 143(16) . . . . ?
C41 C40 C59 C60 27(16) . . . . ?
C40 C59 C60 C61 -50(23) . . . . ?
C59 C60 C61 C66 61(10) . . . . ?
C59 C60 C61 C62 -120(10) . . . . ?
C66 C61 C62 C63 -3.4(9) . . . . ?
C60 C61 C62 C63 177.8(6) . . . . ?
C61 C62 C63 C64 3.1(10) . . . . ?
C62 C63 C64 C65 -1.8(11) . . . . ?
C63 C64 C65 C66 0.8(12) . . . . ?
C64 C65 C66 C61 -1.2(12) . . . . ?
C62 C61 C66 C65 2.4(10) . . . . ?
C60 C61 C66 C65 -178.7(7) . . . . ?
C42 C41 C67 C68 -116.3(7) . . . . ?
C40 C41 C67 C68 80.3(7) . . . . ?
C42 C41 C67 C72 64.8(8) . . . . ?
C40 C41 C67 C72 -98.6(6) . . . . ?
C72 C67 C68 C69 -2.5(9) . . . . ?
C41 C67 C68 C69 178.5(6) . . . . ?
C67 C68 C69 C70 2.7(10) . . . . ?
C68 C69 C70 C71 -1.4(11) . . . . ?
C69 C70 C71 C72 0.1(11) . . . . ?
C70 C71 C72 C67 0.0(10) . . . . ?
C68 C67 C72 C71 1.2(9) . . . . ?
C41 C67 C72 C71 -179.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_190110b
_database_code_depnum_ccdc_archive 'CCDC 2012174'
loop_
_audit_author_name
_audit_author_address
'Bo Jiang'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36.25 H22.50 Cl0.50 O2'
_chemical_formula_weight         507.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3216(9)
_cell_length_b                   16.4418(14)
_cell_length_c                   17.7227(15)
_cell_angle_alpha                98.688(2)
_cell_angle_beta                 98.774(2)
_cell_angle_gamma                106.334(3)
_cell_volume                     2792.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1892
_cell_measurement_theta_min      2.191
_cell_measurement_theta_max      25.882

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1058
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9504
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14214
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.1237
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9689
_reflns_number_gt                3731
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9689
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.2938
_refine_ls_wR_factor_gt          0.2501
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.0258(10) 0.0147(7) 0.6349(6) 0.144(3) Uani 0.25 1 d P . .
Cl2 Cl 0.2304(8) 0.0292(5) 0.5453(6) 0.124(3) Uani 0.25 1 d P . .
Cl3 Cl 0.0420(17) 0.4549(11) 0.0588(8) 0.135(5) Uani 0.25 1 d P A -1
Cl4 Cl -0.0460(15) 0.5699(10) -0.0128(10) 0.136(5) Uani 0.25 1 d P A -1
O1 O 0.6196(4) 1.0152(2) 0.8902(2) 0.0769(11) Uani 1 1 d . . .
O2 O 0.3067(4) 0.7996(3) 1.0917(2) 0.0764(11) Uani 1 1 d . . .
H2 H 0.3213 0.8454 1.0764 0.115 Uiso 1 1 calc R . .
O3 O 0.5810(3) 0.4442(2) 0.3977(2) 0.0712(11) Uani 1 1 d . . .
O4 O 0.3601(4) 0.4126(3) 0.6901(2) 0.0799(11) Uani 1 1 d . . .
H4 H 0.3574 0.4335 0.6509 0.120 Uiso 1 1 calc R . .
C1 C 0.5376(5) 0.8669(3) 0.9116(3) 0.0535(13) Uani 1 1 d . . .
H1 H 0.6242 0.8742 0.9474 0.064 Uiso 1 1 calc R . .
C2 C 0.5271(5) 0.9500(3) 0.8894(3) 0.0582(13) Uani 1 1 d . . .
C3 C 0.3706(5) 0.9336(3) 0.8653(3) 0.0579(13) Uani 1 1 d . . .
C4 C 0.3158(5) 0.8743(3) 0.9218(3) 0.0489(12) Uani 1 1 d . . .
C5 C 0.4109(5) 0.8376(3) 0.9470(3) 0.0483(12) Uani 1 1 d . . .
C6 C 0.3932(5) 0.7578(3) 0.9760(3) 0.0537(13) Uani 1 1 d . . .
C7 C 0.3414(5) 0.7409(4) 1.0419(3) 0.0619(14) Uani 1 1 d . . .
C8 C 0.3217(6) 0.6599(4) 1.0612(4) 0.0764(17) Uani 1 1 d . . .
H8 H 0.2839 0.6490 1.1045 0.092 Uiso 1 1 calc R . .
C9 C 0.3561(6) 0.5970(4) 1.0187(4) 0.0825(19) Uani 1 1 d . . .
H9 H 0.3425 0.5438 1.0334 0.099 Uiso 1 1 calc R . .
C10 C 0.4128(5) 0.6109(4) 0.9519(4) 0.0720(17) Uani 1 1 d . . .
C11 C 0.4536(7) 0.5472(4) 0.9055(5) 0.086(2) Uani 1 1 d . . .
H11 H 0.4395 0.4929 0.9181 0.103 Uiso 1 1 calc R . .
C12 C 0.5130(7) 0.5637(4) 0.8429(5) 0.091(2) Uani 1 1 d . . .
H12 H 0.5403 0.5217 0.8141 0.109 Uiso 1 1 calc R . .
C13 C 0.5321(5) 0.6456(4) 0.8229(4) 0.0760(17) Uani 1 1 d . . .
H13 H 0.5744 0.6572 0.7813 0.091 Uiso 1 1 calc R . .
C14 C 0.4904(5) 0.7086(3) 0.8627(3) 0.0574(14) Uani 1 1 d . . .
C15 C 0.4330(5) 0.6940(3) 0.9302(3) 0.0588(14) Uani 1 1 d . . .
C16 C 0.5073(5) 0.7955(3) 0.8378(3) 0.0568(13) Uani 1 1 d . . .
H16 H 0.5883 0.8080 0.8138 0.068 Uiso 1 1 calc R . .
C17 C 0.3840(5) 0.7985(3) 0.7784(3) 0.0570(13) Uani 1 1 d . . .
C18 C 0.3263(5) 0.8664(3) 0.7862(3) 0.0562(13) Uani 1 1 d . . .
C19 C 0.2171(5) 0.8685(4) 0.7292(3) 0.0751(17) Uani 1 1 d . . .
H19 H 0.1813 0.9145 0.7349 0.090 Uiso 1 1 calc R . .
C20 C 0.1639(6) 0.8019(5) 0.6650(4) 0.0819(18) Uani 1 1 d . . .
H20 H 0.0928 0.8033 0.6265 0.098 Uiso 1 1 calc R . .
C21 C 0.2152(6) 0.7344(5) 0.6577(3) 0.0831(19) Uani 1 1 d . . .
H21 H 0.1764 0.6886 0.6151 0.100 Uiso 1 1 calc R . .
C22 C 0.3249(6) 0.7324(4) 0.7130(3) 0.0689(15) Uani 1 1 d . . .
H22 H 0.3594 0.6859 0.7060 0.083 Uiso 1 1 calc R . .
C23 C 0.3250(5) 1.0107(4) 0.8652(3) 0.0611(14) Uani 1 1 d . . .
C24 C 0.2756(5) 1.0681(4) 0.8667(3) 0.0625(14) Uani 1 1 d . . .
C25 C 0.2029(5) 1.1308(4) 0.8696(3) 0.0654(15) Uani 1 1 d . . .
C26 C 0.2679(6) 1.2180(4) 0.9035(3) 0.0698(16) Uani 1 1 d . . .
H26 H 0.3628 1.2381 0.9223 0.084 Uiso 1 1 calc R . .
C27 C 0.1903(8) 1.2753(4) 0.9092(4) 0.093(2) Uani 1 1 d . . .
H27 H 0.2344 1.3336 0.9312 0.111 Uiso 1 1 calc R . .
C28 C 0.0495(7) 1.2465(5) 0.8825(5) 0.102(2) Uani 1 1 d . . .
H28 H -0.0014 1.2850 0.8853 0.123 Uiso 1 1 calc R . .
C29 C -0.0144(7) 1.1602(6) 0.8519(5) 0.119(3) Uani 1 1 d . . .
H29 H -0.1098 1.1398 0.8352 0.143 Uiso 1 1 calc R . .
C30 C 0.0604(7) 1.1034(5) 0.8454(5) 0.112(3) Uani 1 1 d . . .
H30 H 0.0146 1.0451 0.8243 0.134 Uiso 1 1 calc R . .
C31 C 0.1661(5) 0.8472(3) 0.9240(3) 0.0502(12) Uani 1 1 d . . .
C32 C 0.1013(5) 0.9034(3) 0.9549(3) 0.0679(15) Uani 1 1 d . . .
H32 H 0.1529 0.9602 0.9786 0.081 Uiso 1 1 calc R . .
C33 C -0.0398(6) 0.8760(4) 0.9510(4) 0.0791(17) Uani 1 1 d . . .
H33 H -0.0821 0.9144 0.9723 0.095 Uiso 1 1 calc R . .
C34 C -0.1163(6) 0.7938(5) 0.9165(4) 0.0776(17) Uani 1 1 d . . .
H34 H -0.2110 0.7756 0.9141 0.093 Uiso 1 1 calc R . .
C35 C -0.0533(6) 0.7372(4) 0.8848(4) 0.0830(18) Uani 1 1 d . . .
H35 H -0.1057 0.6806 0.8609 0.100 Uiso 1 1 calc R . .
C36 C 0.0884(5) 0.7643(3) 0.8884(3) 0.0641(14) Uani 1 1 d . . .
H36 H 0.1303 0.7259 0.8666 0.077 Uiso 1 1 calc R . .
C37 C 0.5519(5) 0.3528(3) 0.4947(3) 0.0504(13) Uani 1 1 d . . .
H37 H 0.6432 0.3859 0.5267 0.060 Uiso 1 1 calc R . .
C38 C 0.5077(5) 0.3940(3) 0.4303(3) 0.0538(13) Uani 1 1 d . . .
C39 C 0.3511(5) 0.3586(3) 0.4114(3) 0.0493(12) Uani 1 1 d . . .
C40 C 0.3215(5) 0.3545(3) 0.4937(3) 0.0503(12) Uani 1 1 d . . .
C41 C 0.4352(5) 0.3482(3) 0.5389(3) 0.0501(12) Uani 1 1 d . . .
C42 C 0.4481(5) 0.3134(3) 0.6104(3) 0.0516(13) Uani 1 1 d . . .
C43 C 0.4104(5) 0.3430(4) 0.6783(3) 0.0635(15) Uani 1 1 d . . .
C44 C 0.4238(6) 0.2998(4) 0.7423(3) 0.0825(18) Uani 1 1 d . . .
H44 H 0.3942 0.3171 0.7873 0.099 Uiso 1 1 calc R . .
C45 C 0.4791(6) 0.2344(4) 0.7378(4) 0.083(2) Uani 1 1 d . . .
H45 H 0.4901 0.2087 0.7806 0.100 Uiso 1 1 calc R . .
C46 C 0.5203(6) 0.2045(4) 0.6698(4) 0.0702(16) Uani 1 1 d . . .
C47 C 0.5778(7) 0.1347(5) 0.6643(5) 0.099(2) Uani 1 1 d . . .
H47 H 0.5886 0.1084 0.7068 0.119 Uiso 1 1 calc R . .
C48 C 0.6168(7) 0.1063(4) 0.5982(5) 0.097(2) Uani 1 1 d . . .
H48 H 0.6536 0.0607 0.5954 0.116 Uiso 1 1 calc R . .
C49 C 0.6016(6) 0.1458(3) 0.5344(4) 0.0778(17) Uani 1 1 d . . .
H49 H 0.6306 0.1266 0.4897 0.093 Uiso 1 1 calc R . .
C50 C 0.5446(5) 0.2127(3) 0.5358(3) 0.0588(14) Uani 1 1 d . . .
C51 C 0.5048(5) 0.2434(3) 0.6050(3) 0.0554(13) Uani 1 1 d . . .
C52 C 0.5360(5) 0.2577(3) 0.4653(3) 0.0571(13) Uani 1 1 d . . .
H52 H 0.6155 0.2560 0.4419 0.069 Uiso 1 1 calc R . .
C53 C 0.4049(5) 0.2154(3) 0.3996(3) 0.0558(13) Uani 1 1 d . . .
C54 C 0.3208(5) 0.2626(3) 0.3712(3) 0.0542(13) Uani 1 1 d . . .
C55 C 0.2109(5) 0.2226(4) 0.3081(3) 0.0693(16) Uani 1 1 d . . .
H55 H 0.1562 0.2542 0.2888 0.083 Uiso 1 1 calc R . .
C56 C 0.1826(7) 0.1368(4) 0.2739(4) 0.0834(19) Uani 1 1 d . . .
H56 H 0.1073 0.1104 0.2329 0.100 Uiso 1 1 calc R . .
C57 C 0.2658(7) 0.0894(4) 0.3004(4) 0.092(2) Uani 1 1 d . . .
H57 H 0.2482 0.0320 0.2764 0.110 Uiso 1 1 calc R . .
C58 C 0.3741(6) 0.1284(4) 0.3624(4) 0.0774(17) Uani 1 1 d . . .
H58 H 0.4289 0.0963 0.3804 0.093 Uiso 1 1 calc R . .
C59 C 0.2804(5) 0.4086(3) 0.3653(3) 0.0586(13) Uani 1 1 d . . .
C60 C 0.2190(5) 0.4466(3) 0.3305(3) 0.0579(14) Uani 1 1 d . . .
C61 C 0.1332(5) 0.4901(3) 0.2918(3) 0.0570(13) Uani 1 1 d . . .
C62 C 0.1872(6) 0.5722(4) 0.2755(3) 0.0768(17) Uani 1 1 d . . .
H62 H 0.2823 0.5982 0.2860 0.092 Uiso 1 1 calc R . .
C63 C 0.1023(7) 0.6155(4) 0.2442(4) 0.098(2) Uani 1 1 d . . .
H63 H 0.1394 0.6703 0.2341 0.117 Uiso 1 1 calc R . .
C64 C -0.0379(8) 0.5763(5) 0.2280(4) 0.112(3) Uani 1 1 d . . .
H64 H -0.0959 0.6059 0.2087 0.134 Uiso 1 1 calc R . .
C65 C -0.0946(7) 0.4939(6) 0.2400(5) 0.117(3) Uani 1 1 d . . .
H65 H -0.1894 0.4670 0.2255 0.141 Uiso 1 1 calc R . .
C66 C -0.0107(6) 0.4518(4) 0.2733(4) 0.0818(18) Uani 1 1 d . . .
H66 H -0.0495 0.3975 0.2838 0.098 Uiso 1 1 calc R . .
C67 C 0.1839(5) 0.3412(3) 0.5130(3) 0.0547(13) Uani 1 1 d . . .
C68 C 0.1221(5) 0.4060(4) 0.5169(3) 0.0705(15) Uani 1 1 d . . .
H68 H 0.1652 0.4580 0.5035 0.085 Uiso 1 1 calc R . .
C69 C -0.0039(6) 0.3946(5) 0.5405(4) 0.0895(19) Uani 1 1 d . . .
H69 H -0.0437 0.4388 0.5435 0.107 Uiso 1 1 calc R . .
C70 C -0.0689(6) 0.3161(6) 0.5594(4) 0.099(2) Uani 1 1 d . . .
H70 H -0.1527 0.3082 0.5752 0.118 Uiso 1 1 calc R . .
C71 C -0.0103(7) 0.2499(5) 0.5551(4) 0.102(2) Uani 1 1 d . . .
H71 H -0.0539 0.1974 0.5675 0.122 Uiso 1 1 calc R . .
C72 C 0.1158(6) 0.2640(4) 0.5317(3) 0.0783(17) Uani 1 1 d . . .
H72 H 0.1556 0.2197 0.5285 0.094 Uiso 1 1 calc R . .
C73 C 0.186(3) 0.0624(16) 0.6290(16) 0.099(9) Uani 0.25 1 d P . .
H73A H 0.2475 0.0530 0.6717 0.119 Uiso 0.25 1 calc PR . .
H73B H 0.2012 0.1243 0.6361 0.119 Uiso 0.25 1 calc PR . .
C74 C 0.010(3) 0.482(2) -0.0306(19) 0.097(9) Uani 0.25 1 d P A -1
H74A H 0.0936 0.4965 -0.0514 0.116 Uiso 0.25 1 calc PR A -1
H74B H -0.0598 0.4347 -0.0675 0.116 Uiso 0.25 1 calc PR A -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C73 1.65(3) . ?
Cl2 C73 1.68(3) . ?
Cl3 C74 1.72(5) . ?
Cl4 C74 1.71(4) . ?
O1 C2 1.216(5) . ?
O2 C7 1.368(6) . ?
O2 H2 0.8200 . ?
O3 C38 1.231(5) . ?
O4 C43 1.385(6) . ?
O4 H4 0.8200 . ?
C1 C2 1.504(7) . ?
C1 C5 1.524(7) . ?
C1 C16 1.546(6) . ?
C1 H1 0.9800 . ?
C2 C3 1.541(7) . ?
C3 C23 1.471(7) . ?
C3 C4 1.558(7) . ?
C3 C18 1.565(7) . ?
C4 C5 1.344(6) . ?
C4 C31 1.492(6) . ?
C5 C6 1.456(6) . ?
C6 C7 1.389(7) . ?
C6 C15 1.420(7) . ?
C7 C8 1.393(7) . ?
C8 C9 1.347(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.419(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.429(9) . ?
C10 C15 1.443(7) . ?
C11 C12 1.374(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.411(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.437(7) . ?
C14 C16 1.529(7) . ?
C16 C17 1.541(6) . ?
C16 H16 0.9800 . ?
C17 C22 1.389(7) . ?
C17 C18 1.404(7) . ?
C18 C19 1.405(7) . ?
C19 C20 1.375(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.356(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.191(7) . ?
C24 C25 1.436(8) . ?
C25 C30 1.388(7) . ?
C25 C26 1.393(7) . ?
C26 C27 1.400(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.367(6) . ?
C31 C32 1.382(7) . ?
C32 C33 1.386(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.351(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.489(6) . ?
C37 C41 1.524(7) . ?
C37 C52 1.526(6) . ?
C37 H37 0.9800 . ?
C38 C39 1.520(6) . ?
C39 C59 1.495(7) . ?
C39 C40 1.542(7) . ?
C39 C54 1.552(6) . ?
C40 C41 1.355(6) . ?
C40 C67 1.476(7) . ?
C41 C42 1.470(6) . ?
C42 C43 1.383(7) . ?
C42 C51 1.428(7) . ?
C43 C44 1.435(7) . ?
C44 C45 1.350(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.404(8) . ?
C45 H45 0.9300 . ?
C46 C51 1.406(7) . ?
C46 C47 1.431(9) . ?
C47 C48 1.355(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.397(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.417(7) . ?
C50 C52 1.548(7) . ?
C52 C53 1.555(6) . ?
C52 H52 0.9800 . ?
C53 C54 1.404(7) . ?
C53 C58 1.407(7) . ?
C54 C55 1.393(6) . ?
C55 C56 1.379(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.388(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.370(8) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.180(6) . ?
C60 C61 1.444(7) . ?
C61 C62 1.401(7) . ?
C61 C66 1.405(7) . ?
C62 C63 1.380(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.373(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.378(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.372(8) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C72 1.382(7) . ?
C67 C68 1.385(7) . ?
C68 C69 1.397(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.392(9) . ?
C69 H69 0.9300 . ?
C70 C71 1.384(9) . ?
C70 H70 0.9300 . ?
C71 C72 1.395(8) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O2 H2 109.5 . . ?
C43 O4 H4 109.5 . . ?
C2 C1 C5 102.6(4) . . ?
C2 C1 C16 110.4(4) . . ?
C5 C1 C16 103.1(4) . . ?
C2 C1 H1 113.3 . . ?
C5 C1 H1 113.3 . . ?
C16 C1 H1 113.3 . . ?
O1 C2 C1 128.6(5) . . ?
O1 C2 C3 127.6(5) . . ?
C1 C2 C3 103.9(4) . . ?
C23 C3 C2 116.5(4) . . ?
C23 C3 C4 116.4(4) . . ?
C2 C3 C4 100.8(4) . . ?
C23 C3 C18 115.7(4) . . ?
C2 C3 C18 104.3(4) . . ?
C4 C3 C18 100.9(4) . . ?
C5 C4 C31 128.0(4) . . ?
C5 C4 C3 109.5(4) . . ?
C31 C4 C3 120.1(4) . . ?
C4 C5 C6 129.5(4) . . ?
C4 C5 C1 110.5(4) . . ?
C6 C5 C1 115.9(4) . . ?
C7 C6 C15 120.1(5) . . ?
C7 C6 C5 125.7(5) . . ?
C15 C6 C5 114.2(5) . . ?
O2 C7 C6 124.3(5) . . ?
O2 C7 C8 115.3(5) . . ?
C6 C7 C8 120.3(6) . . ?
C9 C8 C7 121.5(6) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 121.0(6) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 123.4(6) . . ?
C9 C10 C15 118.6(6) . . ?
C11 C10 C15 118.0(7) . . ?
C12 C11 C10 122.0(6) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 119.0(6) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 122.3(6) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 C16 121.2(6) . . ?
C15 C14 C16 119.2(4) . . ?
C6 C15 C14 122.6(5) . . ?
C6 C15 C10 118.5(6) . . ?
C14 C15 C10 119.0(5) . . ?
C14 C16 C17 115.0(4) . . ?
C14 C16 C1 108.6(4) . . ?
C17 C16 C1 110.1(4) . . ?
C14 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C1 C16 H16 107.6 . . ?
C22 C17 C18 116.7(5) . . ?
C22 C17 C16 120.1(5) . . ?
C18 C17 C16 123.2(4) . . ?
C17 C18 C19 121.5(5) . . ?
C17 C18 C3 118.7(4) . . ?
C19 C18 C3 119.3(5) . . ?
C20 C19 C18 119.4(6) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 121.3(6) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C3 173.3(6) . . ?
C23 C24 C25 173.8(6) . . ?
C30 C25 C26 117.7(5) . . ?
C30 C25 C24 119.5(5) . . ?
C26 C25 C24 122.4(5) . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.8(6) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 118.9(6) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 120.9(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 121.6(7) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C36 C31 C32 118.9(4) . . ?
C36 C31 C4 117.8(4) . . ?
C32 C31 C4 123.1(4) . . ?
C31 C32 C33 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.3(6) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.1(5) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C41 100.8(4) . . ?
C38 C37 C52 111.7(4) . . ?
C41 C37 C52 102.9(4) . . ?
C38 C37 H37 113.4 . . ?
C41 C37 H37 113.4 . . ?
C52 C37 H37 113.4 . . ?
O3 C38 C37 128.0(4) . . ?
O3 C38 C39 126.9(4) . . ?
C37 C38 C39 105.0(4) . . ?
C59 C39 C38 115.0(4) . . ?
C59 C39 C40 116.5(4) . . ?
C38 C39 C40 100.7(4) . . ?
C59 C39 C54 114.5(4) . . ?
C38 C39 C54 103.7(4) . . ?
C40 C39 C54 104.6(3) . . ?
C41 C40 C67 126.7(4) . . ?
C41 C40 C39 107.7(4) . . ?
C67 C40 C39 124.4(4) . . ?
C40 C41 C42 129.6(4) . . ?
C40 C41 C37 111.6(4) . . ?
C42 C41 C37 116.0(4) . . ?
C43 C42 C51 120.6(5) . . ?
C43 C42 C41 125.4(5) . . ?
C51 C42 C41 114.0(5) . . ?
C42 C43 O4 124.7(5) . . ?
C42 C43 C44 118.9(6) . . ?
O4 C43 C44 116.4(6) . . ?
C45 C44 C43 120.6(6) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 121.3(5) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C51 119.8(6) . . ?
C45 C46 C47 121.6(6) . . ?
C51 C46 C47 118.6(6) . . ?
C48 C47 C46 121.0(6) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.9(6) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 121.7(7) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C49 C50 C51 118.7(5) . . ?
C49 C50 C52 120.2(5) . . ?
C51 C50 C52 120.9(4) . . ?
C46 C51 C50 120.0(5) . . ?
C46 C51 C42 118.8(5) . . ?
C50 C51 C42 121.2(4) . . ?
C37 C52 C50 109.1(4) . . ?
C37 C52 C53 110.3(4) . . ?
C50 C52 C53 115.9(4) . . ?
C37 C52 H52 107.0 . . ?
C50 C52 H52 107.0 . . ?
C53 C52 H52 107.0 . . ?
C54 C53 C58 118.0(5) . . ?
C54 C53 C52 122.5(4) . . ?
C58 C53 C52 119.4(5) . . ?
C55 C54 C53 119.7(5) . . ?
C55 C54 C39 121.0(5) . . ?
C53 C54 C39 119.3(4) . . ?
C56 C55 C54 120.6(5) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 120.5(5) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 119.1(6) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C57 C58 C53 122.0(6) . . ?
C57 C58 H58 119.0 . . ?
C53 C58 H58 119.0 . . ?
C60 C59 C39 176.8(5) . . ?
C59 C60 C61 174.4(6) . . ?
C62 C61 C66 117.8(5) . . ?
C62 C61 C60 122.5(5) . . ?
C66 C61 C60 119.6(5) . . ?
C63 C62 C61 121.4(5) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C64 C63 C62 118.9(6) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C63 C64 C65 121.4(6) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C66 C65 C64 119.8(6) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 120.6(6) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
C72 C67 C68 118.0(5) . . ?
C72 C67 C40 120.1(5) . . ?
C68 C67 C40 121.8(5) . . ?
C67 C68 C69 121.2(6) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C70 C69 C68 119.2(6) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C71 C70 C69 120.8(6) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C70 C71 C72 118.2(6) . . ?
C70 C71 H71 120.9 . . ?
C72 C71 H71 120.9 . . ?
C67 C72 C71 122.6(6) . . ?
C67 C72 H72 118.7 . . ?
C71 C72 H72 118.7 . . ?
Cl1 C73 Cl2 115.4(16) . . ?
Cl1 C73 H73A 108.4 . . ?
Cl2 C73 H73A 108.4 . . ?
Cl1 C73 H73B 108.4 . . ?
Cl2 C73 H73B 108.4 . . ?
H73A C73 H73B 107.5 . . ?
Cl4 C74 Cl3 104.5(15) . . ?
Cl4 C74 H74A 110.8 . . ?
Cl3 C74 H74A 110.8 . . ?
Cl4 C74 H74B 110.8 . . ?
Cl3 C74 H74B 110.8 . . ?
H74A C74 H74B 108.9 . . ?

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
C5 C1 C2 O1 145.9(5) . . . . ?
C16 C1 C2 O1 -104.8(6) . . . . ?
C5 C1 C2 C3 -34.1(5) . . . . ?
C16 C1 C2 C3 75.3(5) . . . . ?
O1 C2 C3 C23 -19.4(8) . . . . ?
C1 C2 C3 C23 160.5(4) . . . . ?
O1 C2 C3 C4 -146.4(5) . . . . ?
C1 C2 C3 C4 33.6(5) . . . . ?
O1 C2 C3 C18 109.4(6) . . . . ?
C1 C2 C3 C18 -70.7(4) . . . . ?
C23 C3 C4 C5 -148.1(4) . . . . ?
C2 C3 C4 C5 -21.1(5) . . . . ?
C18 C3 C4 C5 85.9(4) . . . . ?
C23 C3 C4 C31 48.0(6) . . . . ?
C2 C3 C4 C31 175.0(4) . . . . ?
C18 C3 C4 C31 -78.0(5) . . . . ?
C31 C4 C5 C6 6.5(8) . . . . ?
C3 C4 C5 C6 -155.7(5) . . . . ?
C31 C4 C5 C1 162.3(4) . . . . ?
C3 C4 C5 C1 0.0(5) . . . . ?
C2 C1 C5 C4 21.7(5) . . . . ?
C16 C1 C5 C4 -93.1(4) . . . . ?
C2 C1 C5 C6 -178.9(4) . . . . ?
C16 C1 C5 C6 66.3(5) . . . . ?
C4 C5 C6 C7 -61.7(7) . . . . ?
C1 C5 C6 C7 143.6(5) . . . . ?
C4 C5 C6 C15 117.8(5) . . . . ?
C1 C5 C6 C15 -36.9(5) . . . . ?
C15 C6 C7 O2 176.7(4) . . . . ?
C5 C6 C7 O2 -3.9(8) . . . . ?
C15 C6 C7 C8 -3.2(7) . . . . ?
C5 C6 C7 C8 176.2(4) . . . . ?
O2 C7 C8 C9 -177.7(5) . . . . ?
C6 C7 C8 C9 2.3(8) . . . . ?
C7 C8 C9 C10 -0.6(9) . . . . ?
C8 C9 C10 C11 178.8(5) . . . . ?
C8 C9 C10 C15 0.0(8) . . . . ?
C9 C10 C11 C12 -177.5(5) . . . . ?
C15 C10 C11 C12 1.3(8) . . . . ?
C10 C11 C12 C13 -1.2(9) . . . . ?
C11 C12 C13 C14 -1.6(8) . . . . ?
C12 C13 C14 C15 4.0(7) . . . . ?
C12 C13 C14 C16 -177.6(5) . . . . ?
C7 C6 C15 C14 -178.3(4) . . . . ?
C5 C6 C15 C14 2.2(6) . . . . ?
C7 C6 C15 C10 2.6(7) . . . . ?
C5 C6 C15 C10 -176.9(4) . . . . ?
C13 C14 C15 C6 177.3(4) . . . . ?
C16 C14 C15 C6 -1.2(6) . . . . ?
C13 C14 C15 C10 -3.7(7) . . . . ?
C16 C14 C15 C10 177.9(4) . . . . ?
C9 C10 C15 C6 -0.9(7) . . . . ?
C11 C10 C15 C6 -179.8(4) . . . . ?
C9 C10 C15 C14 179.9(5) . . . . ?
C11 C10 C15 C14 1.1(7) . . . . ?
C13 C14 C16 C17 90.0(6) . . . . ?
C15 C14 C16 C17 -91.6(5) . . . . ?
C13 C14 C16 C1 -146.2(4) . . . . ?
C15 C14 C16 C1 32.2(5) . . . . ?
C2 C1 C16 C14 -168.8(4) . . . . ?
C5 C1 C16 C14 -59.8(4) . . . . ?
C2 C1 C16 C17 -42.1(5) . . . . ?
C5 C1 C16 C17 66.9(5) . . . . ?
C14 C16 C17 C22 -47.1(7) . . . . ?
C1 C16 C17 C22 -170.2(4) . . . . ?
C14 C16 C17 C18 133.4(5) . . . . ?
C1 C16 C17 C18 10.3(7) . . . . ?
C22 C17 C18 C19 -2.0(7) . . . . ?
C16 C17 C18 C19 177.5(5) . . . . ?
C22 C17 C18 C3 169.2(4) . . . . ?
C16 C17 C18 C3 -11.3(7) . . . . ?
C23 C3 C18 C17 170.1(4) . . . . ?
C2 C3 C18 C17 40.7(6) . . . . ?
C4 C3 C18 C17 -63.5(5) . . . . ?
C23 C3 C18 C19 -18.5(6) . . . . ?
C2 C3 C18 C19 -147.8(5) . . . . ?
C4 C3 C18 C19 108.0(5) . . . . ?
C17 C18 C19 C20 1.1(8) . . . . ?
C3 C18 C19 C20 -170.1(5) . . . . ?
C18 C19 C20 C21 1.1(9) . . . . ?
C19 C20 C21 C22 -2.4(9) . . . . ?
C18 C17 C22 C21 0.8(8) . . . . ?
C16 C17 C22 C21 -178.8(5) . . . . ?
C20 C21 C22 C17 1.4(9) . . . . ?
C2 C3 C23 C24 -152(5) . . . . ?
C4 C3 C23 C24 -33(5) . . . . ?
C18 C3 C23 C24 85(5) . . . . ?
C3 C23 C24 C25 -3(10) . . . . ?
C23 C24 C25 C30 -29(6) . . . . ?
C23 C24 C25 C26 144(5) . . . . ?
C30 C25 C26 C27 -2.6(9) . . . . ?
C24 C25 C26 C27 -175.9(5) . . . . ?
C25 C26 C27 C28 0.8(9) . . . . ?
C26 C27 C28 C29 1.6(11) . . . . ?
C27 C28 C29 C30 -2.0(13) . . . . ?
C28 C29 C30 C25 0.1(13) . . . . ?
C26 C25 C30 C29 2.2(11) . . . . ?
C24 C25 C30 C29 175.7(7) . . . . ?
C5 C4 C31 C36 -56.5(7) . . . . ?
C3 C4 C31 C36 104.1(5) . . . . ?
C5 C4 C31 C32 128.5(6) . . . . ?
C3 C4 C31 C32 -70.9(6) . . . . ?
C36 C31 C32 C33 0.9(8) . . . . ?
C4 C31 C32 C33 175.9(5) . . . . ?
C31 C32 C33 C34 -0.4(9) . . . . ?
C32 C33 C34 C35 -0.2(9) . . . . ?
C33 C34 C35 C36 0.1(9) . . . . ?
C32 C31 C36 C35 -1.0(8) . . . . ?
C4 C31 C36 C35 -176.2(5) . . . . ?
C34 C35 C36 C31 0.5(9) . . . . ?
C41 C37 C38 O3 146.8(5) . . . . ?
C52 C37 C38 O3 -104.5(6) . . . . ?
C41 C37 C38 C39 -34.7(4) . . . . ?
C52 C37 C38 C39 74.0(5) . . . . ?
O3 C38 C39 C59 -18.5(7) . . . . ?
C37 C38 C39 C59 163.0(4) . . . . ?
O3 C38 C39 C40 -144.7(5) . . . . ?
C37 C38 C39 C40 36.9(5) . . . . ?
O3 C38 C39 C54 107.3(5) . . . . ?
C37 C38 C39 C54 -71.2(4) . . . . ?
C59 C39 C40 C41 -149.7(4) . . . . ?
C38 C39 C40 C41 -24.6(5) . . . . ?
C54 C39 C40 C41 82.8(4) . . . . ?
C59 C39 C40 C67 42.0(6) . . . . ?
C38 C39 C40 C67 167.1(4) . . . . ?
C54 C39 C40 C67 -85.5(5) . . . . ?
C67 C40 C41 C42 11.4(8) . . . . ?
C39 C40 C41 C42 -156.6(5) . . . . ?
C67 C40 C41 C37 171.4(4) . . . . ?
C39 C40 C41 C37 3.4(5) . . . . ?
C38 C37 C41 C40 19.7(5) . . . . ?
C52 C37 C41 C40 -95.8(4) . . . . ?
C38 C37 C41 C42 -177.4(4) . . . . ?
C52 C37 C41 C42 67.2(5) . . . . ?
C40 C41 C42 C43 -58.5(7) . . . . ?
C37 C41 C42 C43 142.2(5) . . . . ?
C40 C41 C42 C51 121.3(5) . . . . ?
C37 C41 C42 C51 -38.0(5) . . . . ?
C51 C42 C43 O4 177.2(4) . . . . ?
C41 C42 C43 O4 -3.0(7) . . . . ?
C51 C42 C43 C44 -2.5(7) . . . . ?
C41 C42 C43 C44 177.3(4) . . . . ?
C42 C43 C44 C45 3.4(8) . . . . ?
O4 C43 C44 C45 -176.3(5) . . . . ?
C43 C44 C45 C46 -2.4(9) . . . . ?
C44 C45 C46 C51 0.4(9) . . . . ?
C44 C45 C46 C47 -179.4(6) . . . . ?
C45 C46 C47 C48 179.8(6) . . . . ?
C51 C46 C47 C48 0.0(9) . . . . ?
C46 C47 C48 C49 0.4(10) . . . . ?
C47 C48 C49 C50 -1.4(10) . . . . ?
C48 C49 C50 C51 2.0(8) . . . . ?
C48 C49 C50 C52 177.1(5) . . . . ?
C45 C46 C51 C50 -179.2(5) . . . . ?
C47 C46 C51 C50 0.6(7) . . . . ?
C45 C46 C51 C42 0.6(7) . . . . ?
C47 C46 C51 C42 -179.7(5) . . . . ?
C49 C50 C51 C46 -1.5(7) . . . . ?
C52 C50 C51 C46 -176.6(4) . . . . ?
C49 C50 C51 C42 178.7(4) . . . . ?
C52 C50 C51 C42 3.6(7) . . . . ?
C43 C42 C51 C46 0.6(7) . . . . ?
C41 C42 C51 C46 -179.3(4) . . . . ?
C43 C42 C51 C50 -179.6(4) . . . . ?
C41 C42 C51 C50 0.5(6) . . . . ?
C38 C37 C52 C50 -164.8(4) . . . . ?
C41 C37 C52 C50 -57.4(4) . . . . ?
C38 C37 C52 C53 -36.4(5) . . . . ?
C41 C37 C52 C53 71.0(4) . . . . ?
C49 C50 C52 C37 -147.3(5) . . . . ?
C51 C50 C52 C37 27.8(6) . . . . ?
C49 C50 C52 C53 87.6(6) . . . . ?
C51 C50 C52 C53 -97.4(5) . . . . ?
C37 C52 C53 C54 2.7(6) . . . . ?
C50 C52 C53 C54 127.3(5) . . . . ?
C37 C52 C53 C58 177.6(5) . . . . ?
C50 C52 C53 C58 -57.8(7) . . . . ?
C58 C53 C54 C55 0.1(7) . . . . ?
C52 C53 C54 C55 175.0(5) . . . . ?
C58 C53 C54 C39 179.4(4) . . . . ?
C52 C53 C54 C39 -5.7(7) . . . . ?
C59 C39 C54 C55 -15.5(7) . . . . ?
C38 C39 C54 C55 -141.6(5) . . . . ?
C40 C39 C54 C55 113.3(5) . . . . ?
C59 C39 C54 C53 165.2(4) . . . . ?
C38 C39 C54 C53 39.1(6) . . . . ?
C40 C39 C54 C53 -66.0(5) . . . . ?
C53 C54 C55 C56 1.0(8) . . . . ?
C39 C54 C55 C56 -178.4(5) . . . . ?
C54 C55 C56 C57 -1.9(9) . . . . ?
C55 C56 C57 C58 1.9(10) . . . . ?
C56 C57 C58 C53 -0.8(10) . . . . ?
C54 C53 C58 C57 -0.1(8) . . . . ?
C52 C53 C58 C57 -175.3(5) . . . . ?
C38 C39 C59 C60 -153(10) . . . . ?
C40 C39 C59 C60 -36(10) . . . . ?
C54 C39 C59 C60 87(10) . . . . ?
C39 C59 C60 C61 2(14) . . . . ?
C59 C60 C61 C62 142(6) . . . . ?
C59 C60 C61 C66 -34(6) . . . . ?
C66 C61 C62 C63 1.7(9) . . . . ?
C60 C61 C62 C63 -174.7(6) . . . . ?
C61 C62 C63 C64 -0.7(10) . . . . ?
C62 C63 C64 C65 -2.2(12) . . . . ?
C63 C64 C65 C66 4.2(13) . . . . ?
C64 C65 C66 C61 -3.2(12) . . . . ?
C62 C61 C66 C65 0.4(9) . . . . ?
C60 C61 C66 C65 176.8(6) . . . . ?
C41 C40 C67 C72 -56.5(7) . . . . ?
C39 C40 C67 C72 109.6(5) . . . . ?
C41 C40 C67 C68 120.3(6) . . . . ?
C39 C40 C67 C68 -73.6(6) . . . . ?
C72 C67 C68 C69 1.3(8) . . . . ?
C40 C67 C68 C69 -175.6(5) . . . . ?
C67 C68 C69 C70 -0.8(9) . . . . ?
C68 C69 C70 C71 0.0(10) . . . . ?
C69 C70 C71 C72 0.3(10) . . . . ?
C68 C67 C72 C71 -1.0(8) . . . . ?
C40 C67 C72 C71 175.9(5) . . . . ?
C70 C71 C72 C67 0.2(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.088
