# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_mo_dm17117_0m
_database_code_depnum_ccdc_archive 'CCDC 1975936'
loop_
_audit_author_name
_audit_author_address
'Xinhao Wang'
;Hunan university
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_audit_creation_date             2017-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        PBF-Mes
_chemical_formula_moiety         'C48 H38'
_chemical_formula_sum            'C48 H38'
_chemical_formula_weight         614.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.963(3)
_cell_length_b                   8.2911(13)
_cell_length_c                   25.855(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.810(3)
_cell_angle_gamma                90
_cell_volume                     3722.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3316
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.550
_cell_measurement_theta_min      2.345
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0904 before and 0.0529 after correction. The Ratio of minimum to maximum transmission is 0.8226. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24085
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3093
_reflns_number_total             6895
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0041(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6895
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C41, C48
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16),
 C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29),
  C33(H33), C35(H35), C42(H42), C44(H44)
3.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.23752(17) 0.5681(3) 0.52366(12) 0.0459(8) Uani 1 1 d . . . . .
C2 C 0.26814(17) 0.6258(3) 0.57963(12) 0.0461(8) Uani 1 1 d . . . . .
C3 C 0.34316(18) 0.5770(3) 0.59746(12) 0.0456(8) Uani 1 1 d . . . . .
C4 C 0.36330(18) 0.4792(3) 0.55531(12) 0.0451(8) Uani 1 1 d . . . . .
C5 C 0.29934(18) 0.4660(4) 0.51271(12) 0.0476(8) Uani 1 1 d . . . . .
C6 C 0.29621(19) 0.3426(4) 0.47303(12) 0.0534(8) Uani 1 1 d . . . . .
C7 C 0.2254(2) 0.2867(4) 0.43854(14) 0.0688(10) Uani 1 1 d . . . . .
H7 H 0.179372 0.335641 0.439982 0.083 Uiso 1 1 calc R . . . .
C8 C 0.2242(3) 0.1624(5) 0.40344(16) 0.0876(13) Uani 1 1 d . . . . .
H8 H 0.177690 0.125435 0.381821 0.105 Uiso 1 1 calc R . . . .
C9 C 0.2935(3) 0.0919(5) 0.40049(17) 0.0968(14) Uani 1 1 d . . . . .
H9 H 0.293264 0.011479 0.375363 0.116 Uiso 1 1 calc R . . . .
C10 C 0.3613(3) 0.1391(5) 0.43386(16) 0.0801(12) Uani 1 1 d . . . . .
H10 H 0.406549 0.088707 0.431546 0.096 Uiso 1 1 calc R . . . .
C11 C 0.3648(2) 0.2617(4) 0.47167(13) 0.0543(9) Uani 1 1 d . . . . .
C12 C 0.43623(19) 0.3008(4) 0.51080(13) 0.0521(8) Uani 1 1 d . . . . .
C13 C 0.5081(2) 0.2355(4) 0.50828(15) 0.0681(10) Uani 1 1 d . . . . .
H13 H 0.510226 0.167775 0.480025 0.082 Uiso 1 1 calc R . . . .
C14 C 0.5746(2) 0.2697(5) 0.54646(17) 0.0754(11) Uani 1 1 d . . . . .
H14 H 0.621097 0.226082 0.543651 0.091 Uiso 1 1 calc R . . . .
C15 C 0.5728(2) 0.3689(4) 0.58916(16) 0.0718(10) Uani 1 1 d . . . . .
H15 H 0.617994 0.389830 0.615304 0.086 Uiso 1 1 calc R . . . .
C16 C 0.50504(19) 0.4362(4) 0.59312(14) 0.0604(9) Uani 1 1 d . . . . .
H16 H 0.504791 0.503769 0.621791 0.072 Uiso 1 1 calc R . . . .
C17 C 0.43529(18) 0.4048(4) 0.55437(12) 0.0477(8) Uani 1 1 d . . . . .
C18 C 0.17211(18) 0.6221(4) 0.48767(13) 0.0503(8) Uani 1 1 d . . . . .
C19 C 0.16327(19) 0.6575(4) 0.42978(13) 0.0580(9) Uani 1 1 d . . . . .
C20 C 0.2135(2) 0.6408(5) 0.39738(14) 0.0727(11) Uani 1 1 d . . . . .
H20 H 0.260621 0.589567 0.410410 0.087 Uiso 1 1 calc R . . . .
C21 C 0.1934(3) 0.7005(6) 0.34536(16) 0.0915(13) Uani 1 1 d . . . . .
H21 H 0.226418 0.685462 0.323310 0.110 Uiso 1 1 calc R . . . .
C22 C 0.1253(3) 0.7814(6) 0.32636(18) 0.1003(15) Uani 1 1 d . . . . .
H22 H 0.112406 0.820558 0.291498 0.120 Uiso 1 1 calc R . . . .
C23 C 0.0758(3) 0.8050(5) 0.35853(17) 0.0894(13) Uani 1 1 d . . . . .
H23 H 0.030045 0.861578 0.345707 0.107 Uiso 1 1 calc R . . . .
C24 C 0.0947(2) 0.7436(4) 0.41029(15) 0.0644(10) Uani 1 1 d . . . . .
C25 C 0.0544(2) 0.7533(4) 0.45250(14) 0.0632(10) Uani 1 1 d . . . . .
C26 C -0.0179(2) 0.8125(5) 0.45113(18) 0.0872(12) Uani 1 1 d . . . . .
H26 H -0.047021 0.864981 0.420912 0.105 Uiso 1 1 calc R . . . .
C27 C -0.0458(3) 0.7920(6) 0.4955(2) 0.0993(14) Uani 1 1 d . . . . .
H27 H -0.094078 0.832776 0.495265 0.119 Uiso 1 1 calc R . . . .
C28 C -0.0039(2) 0.7125(5) 0.54028(18) 0.0876(13) Uani 1 1 d . . . . .
H28 H -0.024782 0.697545 0.569334 0.105 Uiso 1 1 calc R . . . .
C29 C 0.0698(2) 0.6542(4) 0.54240(15) 0.0670(10) Uani 1 1 d . . . . .
H29 H 0.097880 0.598807 0.572350 0.080 Uiso 1 1 calc R . . . .
C30 C 0.10043(18) 0.6806(4) 0.49880(13) 0.0540(8) Uani 1 1 d . . . . .
C31 C 0.23235(17) 0.7466(4) 0.60866(12) 0.0494(8) Uani 1 1 d . . . . .
C32 C 0.20869(18) 0.6999(4) 0.65437(13) 0.0558(9) Uani 1 1 d . . . . .
C33 C 0.1816(2) 0.8153(5) 0.68354(14) 0.0676(10) Uani 1 1 d . . . . .
H33 H 0.165796 0.783565 0.713540 0.081 Uiso 1 1 calc R . . . .
C34 C 0.1775(2) 0.9752(5) 0.66956(15) 0.0705(11) Uani 1 1 d . . . . .
C35 C 0.19915(19) 1.0184(4) 0.62394(15) 0.0667(10) Uani 1 1 d . . . . .
H35 H 0.195264 1.126121 0.613621 0.080 Uiso 1 1 calc R . . . .
C36 C 0.22646(18) 0.9083(4) 0.59279(13) 0.0515(8) Uani 1 1 d . . . . .
C37 C 0.2464(2) 0.9665(4) 0.54269(14) 0.0664(10) Uani 1 1 d . . . . .
H37A H 0.285484 0.898230 0.535102 0.100 Uiso 1 1 calc GR . . . .
H37B H 0.265213 1.075287 0.547849 0.100 Uiso 1 1 calc GR . . . .
H37C H 0.201319 0.963108 0.513252 0.100 Uiso 1 1 calc GR . . . .
C38 C 0.1490(2) 1.0998(5) 0.70398(17) 0.1043(15) Uani 1 1 d . . . . .
H38A H 0.192261 1.155986 0.726134 0.156 Uiso 1 1 calc GR . . . .
H38B H 0.121314 1.045909 0.726165 0.156 Uiso 1 1 calc GR . . . .
H38C H 0.115543 1.175565 0.681178 0.156 Uiso 1 1 calc GR . . . .
C39 C 0.2085(2) 0.5250(4) 0.67084(15) 0.0763(11) Uani 1 1 d . . . . .
H39A H 0.200377 0.457588 0.639700 0.114 Uiso 1 1 calc GR . . . .
H39B H 0.167963 0.507490 0.688224 0.114 Uiso 1 1 calc GR . . . .
H39C H 0.257133 0.498845 0.695036 0.114 Uiso 1 1 calc GR . . . .
C40 C 0.39312(18) 0.6051(4) 0.65215(12) 0.0486(8) Uani 1 1 d . . . . .
C41 C 0.42856(19) 0.7529(4) 0.66787(14) 0.0598(9) Uani 1 1 d . U . . .
C42 C 0.4720(2) 0.7727(5) 0.72095(17) 0.0772(12) Uani 1 1 d . . . . .
H42 H 0.494619 0.872250 0.731627 0.093 Uiso 1 1 calc R . . . .
C43 C 0.4821(2) 0.6481(7) 0.75795(16) 0.0843(13) Uani 1 1 d . . . . .
C44 C 0.4505(2) 0.5007(6) 0.74093(14) 0.0741(11) Uani 1 1 d . . . . .
H44 H 0.458503 0.415010 0.764925 0.089 Uiso 1 1 calc R . . . .
C45 C 0.40671(19) 0.4758(4) 0.68879(13) 0.0574(9) Uani 1 1 d . . . . .
C46 C 0.3781(2) 0.3076(4) 0.67222(15) 0.0776(11) Uani 1 1 d . . . . .
H46A H 0.332214 0.313808 0.643447 0.116 Uiso 1 1 calc GR . . . .
H46B H 0.366869 0.253052 0.702090 0.116 Uiso 1 1 calc GR . . . .
H46C H 0.416985 0.249138 0.660574 0.116 Uiso 1 1 calc GR . . . .
C47 C 0.5272(3) 0.6746(7) 0.81545(17) 0.138(2) Uani 1 1 d . . . . .
H47A H 0.505034 0.611395 0.838811 0.206 Uiso 1 1 calc GR . . . .
H47B H 0.525456 0.786733 0.824360 0.206 Uiso 1 1 calc GR . . . .
H47C H 0.579781 0.642572 0.819591 0.206 Uiso 1 1 calc GR . . . .
C48 C 0.4240(2) 0.8891(4) 0.62856(17) 0.0822(11) Uani 1 1 d . U . . .
H48A H 0.416151 0.845963 0.593120 0.123 Uiso 1 1 calc GR . . . .
H48B H 0.471208 0.949460 0.637644 0.123 Uiso 1 1 calc GR . . . .
H48C H 0.381860 0.958761 0.629897 0.123 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.489(4) . ?
C1 C5 1.480(4) . ?
C1 C18 1.374(4) . ?
C2 C3 1.369(4) . ?
C2 C31 1.492(4) . ?
C3 C4 1.476(4) . ?
C3 C40 1.487(4) . ?
C4 C5 1.378(4) . ?
C4 C17 1.438(4) . ?
C5 C6 1.440(4) . ?
C6 C7 1.431(5) . ?
C6 C11 1.411(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.357(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.401(4) . ?
C11 C12 1.453(5) . ?
C12 C13 1.417(4) . ?
C12 C17 1.423(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.414(4) . ?
C18 C19 1.493(4) . ?
C18 C30 1.472(4) . ?
C19 C20 1.386(4) . ?
C19 C24 1.401(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(5) . ?
C24 C25 1.457(5) . ?
C25 C26 1.381(5) . ?
C25 C30 1.405(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.397(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(4) . ?
C31 C32 1.409(4) . ?
C31 C36 1.398(4) . ?
C32 C33 1.381(4) . ?
C32 C39 1.512(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(5) . ?
C34 C35 1.380(5) . ?
C34 C38 1.534(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(4) . ?
C36 C37 1.509(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.393(4) . ?
C40 C45 1.410(4) . ?
C41 C42 1.404(5) . ?
C41 C48 1.508(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(5) . ?
C43 C44 1.372(6) . ?
C43 C47 1.517(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(5) . ?
C45 C46 1.510(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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
C5 C1 C2 105.1(3) . . ?
C18 C1 C2 126.4(3) . . ?
C18 C1 C5 127.6(3) . . ?
C1 C2 C31 127.2(3) . . ?
C3 C2 C1 108.6(2) . . ?
C3 C2 C31 122.8(3) . . ?
C2 C3 C4 108.6(3) . . ?
C2 C3 C40 125.3(3) . . ?
C4 C3 C40 125.9(3) . . ?
C5 C4 C3 108.8(3) . . ?
C5 C4 C17 121.5(3) . . ?
C17 C4 C3 129.7(3) . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 C6 119.9(3) . . ?
C6 C5 C1 130.4(3) . . ?
C7 C6 C5 122.7(3) . . ?
C11 C6 C5 118.7(3) . . ?
C11 C6 C7 118.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C12 119.9(3) . . ?
C10 C11 C6 118.6(3) . . ?
C10 C11 C12 121.5(3) . . ?
C13 C12 C11 122.4(3) . . ?
C13 C12 C17 117.6(3) . . ?
C17 C12 C11 120.0(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C4 117.8(3) . . ?
C16 C17 C4 123.2(3) . . ?
C16 C17 C12 119.0(3) . . ?
C1 C18 C19 126.6(3) . . ?
C1 C18 C30 127.9(3) . . ?
C30 C18 C19 104.9(3) . . ?
C20 C19 C18 131.8(3) . . ?
C20 C19 C24 118.8(3) . . ?
C24 C19 C18 108.6(3) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(4) . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C25 108.5(3) . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 C25 130.9(4) . . ?
C26 C25 C24 130.1(4) . . ?
C26 C25 C30 121.2(4) . . ?
C30 C25 C24 108.6(3) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.4(4) . . ?
C27 C26 H26 120.8 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.6(4) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.7(4) . . ?
C30 C29 H29 120.7 . . ?
C25 C30 C18 109.2(3) . . ?
C29 C30 C18 130.8(3) . . ?
C29 C30 C25 119.3(3) . . ?
C32 C31 C2 119.9(3) . . ?
C36 C31 C2 120.4(3) . . ?
C36 C31 C32 119.6(3) . . ?
C31 C32 C39 121.5(3) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 C39 119.0(3) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 121.9(3) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C35 117.9(3) . . ?
C33 C34 C38 120.1(4) . . ?
C35 C34 C38 122.0(4) . . ?
C34 C35 H35 118.5 . . ?
C34 C35 C36 123.0(3) . . ?
C36 C35 H35 118.5 . . ?
C31 C36 C37 122.8(3) . . ?
C35 C36 C31 118.1(3) . . ?
C35 C36 C37 119.0(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C3 122.4(3) . . ?
C41 C40 C45 119.0(3) . . ?
C45 C40 C3 118.6(3) . . ?
C40 C41 C42 119.1(3) . . ?
C40 C41 C48 121.4(3) . . ?
C42 C41 C48 119.4(4) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.9(4) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C47 120.7(5) . . ?
C44 C43 C42 118.1(4) . . ?
C44 C43 C47 121.2(5) . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.9(4) . . ?
C45 C44 H44 119.1 . . ?
C40 C45 C46 121.6(3) . . ?
C44 C45 C40 119.7(4) . . ?
C44 C45 C46 118.6(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 -0.406 0.750 260.3 74.7 ?
2 0.250 -0.904 0.250 260.3 74.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3Cl/MeOH'
####################################################################### 
# 
# 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_exp_903
_database_code_depnum_ccdc_archive 'CCDC 1975938'
loop_
_audit_author_name
_audit_author_address
'Xinhao Wang'
;Hunan university
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_audit_creation_date             2019-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H62'
_chemical_formula_sum            'C96 H62'
_chemical_formula_weight         1215.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   14.9085(6)
_cell_length_b                   32.282(2)
_cell_length_c                   28.907(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13912.3(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10659
_cell_measurement_temperature    99.8(8)
_cell_measurement_theta_max      71.3060
_cell_measurement_theta_min      4.2420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2102
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            179673
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.606
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00 -10.00   1.00    5.00    --  -34.73 -19.00   0.00   27
  2  ω    -28.00  53.00   1.00    5.00    --   34.73 -38.00 -30.00   81
  3  ω      1.00  74.00   1.00    5.00    --   34.73 -99.00-120.00   73
  4  ω     40.00 133.00   1.00   15.00    --  105.88 -77.00-120.00   93
  5  ω     70.00 111.00   1.00   15.00    --  105.88-114.00 -55.00   41
  6  ω     51.00 114.00   1.00   15.00    --  105.88-111.00  60.00   63
  7  ω     51.00  88.00   1.00    5.00    --   34.73-125.00  90.00   37
  8  ω     37.00  94.00   1.00   15.00    --  105.88 -94.00  90.00   57
  9  ω     37.00  98.00   1.00   15.00    --  105.88 -94.00 150.00   61
 10  ω     84.00 121.00   1.00   15.00    --  105.88  30.00  30.00   37
 11  ω    131.00 172.00   1.00   15.00    --  105.88  61.00  30.00   41
 12  ω    125.00 173.00   1.00   15.00    --  105.88  77.00  90.00   48
 13  ω    123.00 172.00   1.00   15.00    --  105.88  77.00 120.00   49
 14  ω    125.00 169.00   1.00   15.00    --  105.88  77.00 150.00   44
 15  ω    114.00 171.00   1.00   15.00    --  105.88  77.00  60.00   57
 16  ω    113.00 171.00   1.00   15.00    --  105.88  77.00   0.00   58
 17  ω    124.00 157.00   1.00   15.00    --  105.88  77.00 -90.00   33
 18  ω    130.00 156.00   1.00   15.00    --  105.88  77.00-150.00   26
 19  ω    124.00 172.00   1.00   15.00    --  105.88  77.00-180.00   48
 20  ω    150.00 175.00   1.00   15.00    --  105.88  30.00-150.00   25
 21  ω    116.00 157.00   1.00   15.00    --  105.88  77.00 -30.00   41
 22  ω    116.00 173.00   1.00   15.00    --  105.88  77.00 -60.00   57
 23  ω    120.00 145.00   1.00   15.00    --  105.88  61.00 -60.00   25
 24  ω    110.00 172.00   1.00   15.00    --  105.88  77.00-120.00   62
 25  ω     88.00 116.00   1.00   15.00    --  105.88  61.00 -90.00   28
 26  ω     88.00 114.00   1.00   15.00    --  105.88  61.00-120.00   26
 27  ω     88.00 113.00   1.00   15.00    --  105.88  61.00-150.00   25
 28  ω     85.00 117.00   1.00   15.00    --  105.88  30.00-150.00   32
 29  ω     84.00 120.00   1.00   15.00    --  105.88  30.00 -90.00   36
 30  ω     88.00 114.00   1.00   15.00    --  105.88  61.00 -30.00   26
 31  ω     88.00 113.00   1.00   15.00    --  105.88  61.00 -60.00   25
 32  ω     79.00 105.00   1.00   15.00    --  105.88  77.00   0.00   26
 33  ω     88.00 113.00   1.00   15.00    --  105.88  61.00  30.00   25
 34  ω     88.00 113.00   1.00   15.00    --  105.88  61.00  60.00   25
 35  ω     88.00 114.00   1.00   15.00    --  105.88  61.00  90.00   26
 36  ω     88.00 114.00   1.00   15.00    --  105.88  61.00 120.00   26
 37  ω     88.00 114.00   1.00   15.00    --  105.88  61.00 150.00   26
 38  ω     79.00 105.00   1.00   15.00    --  105.88  77.00 150.00   26
 39  ω     79.00 104.00   1.00   15.00    --  105.88  77.00 120.00   25
 40  ω     79.00 104.00   1.00   15.00    --  105.88  77.00  90.00   25
 41  ω     79.00 104.00   1.00   15.00    --  105.88  77.00  60.00   25
 42  ω     79.00 104.00   1.00   15.00    --  105.88  77.00  30.00   25
 43  ω     88.00 113.00   1.00   15.00    --  105.88  61.00   0.00   25
 44  ω     84.00 119.00   1.00   15.00    --  105.88  30.00 -30.00   35
 45  ω     84.00 110.00   1.00   15.00    --  105.88  30.00   0.00   26
 46  ω     79.00 104.00   1.00   15.00    --  105.88  77.00 -60.00   25
 47  ω     79.00 104.00   1.00   15.00    --  105.88  77.00 -90.00   25
 48  ω     79.00 104.00   1.00   15.00    --  105.88  77.00-120.00   25
 49  ω     79.00 104.00   1.00   15.00    --  105.88  77.00-150.00   25
 50  ω     88.00 114.00   1.00   15.00    --  105.88  61.00-180.00   26
 51  ω     84.00 111.00   1.00   15.00    --  105.88  30.00-180.00   27
 52  ω     79.00 105.00   1.00   15.00    --  105.88  77.00-180.00   26
 53  ω     84.00 110.00   1.00   15.00    --  105.88  30.00-120.00   26
 54  ω     84.00 109.00   1.00   15.00    --  105.88  30.00 -60.00   25
 55  ω     79.00 107.00   1.00   15.00    --  105.88  77.00 -30.00   28
 56  ω     84.00 119.00   1.00   15.00    --  105.88  30.00  90.00   35
 57  ω     85.00 110.00   1.00   15.00    --  105.88  30.00 120.00   25
 58  ω     84.00 110.00   1.00   15.00    --  105.88  30.00 150.00   26
 59  ω     69.00 102.00   1.00    5.00    --   34.73  77.00  90.00   33
 60  ω     18.00  58.00   1.00    5.00    --   34.73  38.00 -60.00   40
 61  ω     13.00  95.00   1.00    5.00    --   34.73  77.00 -60.00   82
 62  ω     18.00  82.00   1.00    5.00    --   34.73  57.00  90.00   64
 63  ω      8.00  56.00   1.00    5.00    --   34.73  77.00  90.00   48
 64  ω      8.00 100.00   1.00    5.00    --   34.73  77.00   0.00   92
 65  ω     19.00 100.00   1.00    5.00    --   34.73  57.00-150.00   81
 66  ω      8.00  62.00   1.00    5.00    --   34.73  77.00 -90.00   54
 67  ω      5.00  68.00   1.00    5.00    --   34.73  19.00-150.00   63
 68  ω     37.00  89.00   1.00   15.00    --  105.88 -94.00-150.00   52
 69  ω    -33.00  54.00   1.00    5.00    --   34.73 -38.00-120.00   87
 70  ω    -33.00  52.00   1.00    5.00    --   34.73 -38.00  60.00   85
 71  ω     -1.00  27.00   1.00    5.00    --   34.73  93.00 164.11   28
 72  ω    -48.00  29.00   1.00    5.00    --  -34.73  77.00 150.00   77
 73  ω    -27.00  -2.00   1.00    5.00    --  -34.73 125.00 -30.00   25
 74  ω    -79.00 -44.00   1.00    5.00    --  -34.73 125.00 -30.00   35
 75  ω   -100.00 -46.00   1.00    5.00    --  -34.73 -19.00   0.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0135923000
_diffrn_orient_matrix_UB_12      -0.0462602000
_diffrn_orient_matrix_UB_13      -0.0110055000
_diffrn_orient_matrix_UB_21      -0.0244819000
_diffrn_orient_matrix_UB_22      0.0081910000
_diffrn_orient_matrix_UB_23      -0.0509793000
_diffrn_orient_matrix_UB_31      0.0995051000
_diffrn_orient_matrix_UB_32      0.0082939000
_diffrn_orient_matrix_UB_33      -0.0110017000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6278
_reflns_number_total             12306
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         12306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1784
_refine_ls_R_factor_gt           0.1071
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2955
_refine_ls_wR_factor_ref         0.3498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00H(H00H), C00I(H00I), C00K(H00K), C00O(H00O),
 C00T(H00T), C00V(H00V), C011(H011), C015(H015), C016(H016), C018(H018),
 C019(H019), C01E(H01E), C01N(H01N), C01O(H01O), C01Q(H01Q), C01S(H01S),
 C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y), C021(H021), C023(H023),
 C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029),
 C02A(H02D), C02B(H02E), C02C(H02F), C02D(H02G), C02E(H02H), C02G(H02L),
 C02H(H02M), C02I(H02N), C02J(H02O), C02K(H02P), C02L(H02Q), C02M(H02R),
 C02N(H02S), C02O(H02T)
2.b Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00D), C01A(H01A,H01B,H01C), C01G(H01D,H01F,H01G), C01J(H01H,
 H01I,H01J), C020(H02A,H02B,H02C), C02F(H02I,H02J,H02K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C 0.3558(3) 0.52810(14) 0.38717(15) 0.0362(10) Uani 1 1 d . . . . .
C002 C 0.3169(3) 0.58227(14) 0.33695(17) 0.0387(11) Uani 1 1 d . . . . .
C003 C 0.3972(3) 0.42832(14) 0.22028(15) 0.0350(10) Uani 1 1 d . . . . .
C004 C 0.3206(3) 0.40606(14) 0.20806(15) 0.0373(10) Uani 1 1 d . . . . .
C005 C 0.4818(3) 0.41498(16) 0.20431(16) 0.0414(11) Uani 1 1 d . . . . .
C006 C 0.5296(3) 0.64166(13) 0.26809(18) 0.0402(11) Uani 1 1 d . . . . .
C007 C 0.3581(3) 0.54051(14) 0.33826(15) 0.0361(10) Uani 1 1 d . . . . .
C008 C 0.3968(3) 0.50209(15) 0.09213(15) 0.0385(11) Uani 1 1 d . . . . .
C009 C 0.3430(3) 0.43965(15) 0.32370(16) 0.0405(11) Uani 1 1 d . . . . .
C00A C 0.5704(3) 0.66540(14) 0.30533(19) 0.0439(12) Uani 1 1 d . . . . .
C00B C 0.3921(3) 0.46749(15) 0.24664(17) 0.0386(11) Uani 1 1 d . . . . .
C00C C 0.4868(4) 0.37957(16) 0.17682(17) 0.0469(13) Uani 1 1 d . . . . .
H00C H 0.542825 0.370369 0.167035 0.056 Uiso 1 1 calc R . . . .
C00D C 0.3863(3) 0.51816(14) 0.30042(15) 0.0370(10) Uani 1 1 d . . . . .
C00E C 0.4238(3) 0.54175(16) 0.07752(17) 0.0431(12) Uani 1 1 d . . . . .
C00F C 0.3297(4) 0.37096(15) 0.18027(16) 0.0439(12) Uani 1 1 d . . . . .
H00F H 0.278688 0.355864 0.172615 0.053 Uiso 1 1 calc R . . . .
C00G C 0.2277(3) 0.42029(16) 0.22182(18) 0.0453(12) Uani 1 1 d . . . . .
H00A H 0.212622 0.408885 0.251490 0.068 Uiso 1 1 calc GR . . . .
H00B H 0.185031 0.411031 0.199214 0.068 Uiso 1 1 calc GR . . . .
H00D H 0.226557 0.449982 0.223508 0.068 Uiso 1 1 calc GR . . . .
C00H C 0.3917(4) 0.49426(15) 0.40996(15) 0.0413(11) Uani 1 1 d . . . . .
H00H H 0.419243 0.473297 0.393079 0.050 Uiso 1 1 calc R . . . .
C00I C 0.4909(3) 0.60262(14) 0.2771(2) 0.0455(12) Uani 1 1 d . . . . .
H00I H 0.488562 0.593335 0.307484 0.055 Uiso 1 1 calc R . . . .
C00J C 0.3785(3) 0.47286(14) 0.29307(17) 0.0406(11) Uani 1 1 d . . . . .
C00K C 0.3980(3) 0.49277(17) 0.13897(16) 0.0447(12) Uani 1 1 d . . . . .
H00K H 0.382521 0.466021 0.147830 0.054 Uiso 1 1 calc R . . . .
C00L C 0.2932(3) 0.59404(15) 0.38218(18) 0.0445(12) Uani 1 1 d . . . . .
C00M C 0.5330(4) 0.65675(15) 0.2224(2) 0.0466(12) Uani 1 1 d . . . . .
C00N C 0.3181(3) 0.56085(15) 0.41326(17) 0.0439(12) Uani 1 1 d . . . . .
C00O C 0.2904(3) 0.60653(15) 0.2997(2) 0.0481(13) Uani 1 1 d . . . . .
H00O H 0.302601 0.597837 0.269705 0.058 Uiso 1 1 calc R . . . .
C00P C 0.3639(4) 0.47221(16) 0.05837(16) 0.0449(12) Uani 1 1 d . . . . .
C00Q C 0.4119(4) 0.35784(16) 0.16373(17) 0.0476(13) Uani 1 1 d . . . . .
C00R C 0.3977(4) 0.40607(15) 0.33675(16) 0.0429(12) Uani 1 1 d . . . . .
C00S C 0.3868(4) 0.49125(17) 0.45903(16) 0.0477(13) Uani 1 1 d . . . . .
C00T C 0.5771(4) 0.64976(16) 0.3508(2) 0.0518(13) Uani 1 1 d . . . . .
H00T H 0.552859 0.623869 0.357270 0.062 Uiso 1 1 calc R . . . .
C00U C 0.4207(3) 0.52045(18) 0.17314(17) 0.0475(13) Uani 1 1 d . . . . .
C00V C 0.3594(5) 0.37430(17) 0.36283(18) 0.0557(15) Uani 1 1 d . . . . .
H00V H 0.395204 0.352103 0.371771 0.067 Uiso 1 1 calc R . . . .
C00W C 0.2524(4) 0.44138(17) 0.33726(18) 0.0488(13) Uani 1 1 d . . . . .
C00X C 0.6073(4) 0.70445(14) 0.2963(2) 0.0482(13) Uani 1 1 d . . . . .
C00Y C 0.5664(4) 0.69893(17) 0.2138(2) 0.0535(14) Uani 1 1 d . . . . .
C00Z C 0.4240(4) 0.5517(2) 0.0283(2) 0.0589(16) Uani 1 1 d . . . . .
C010 C 0.2449(4) 0.64439(16) 0.3072(2) 0.0564(15) Uani 1 1 d . . . . .
C011 C 0.2185(4) 0.4091(2) 0.3629(2) 0.0600(16) Uani 1 1 d . . . . .
H011 H 0.158767 0.410301 0.372111 0.072 Uiso 1 1 calc R . . . .
C012 C 0.4682(4) 0.59009(17) 0.1970(2) 0.0579(16) Uani 1 1 d . . . . .
C013 C 0.6023(4) 0.72234(15) 0.2505(2) 0.0530(14) Uani 1 1 d . . . . .
C014 C 0.3621(4) 0.4819(2) 0.01105(18) 0.0566(16) Uani 1 1 d . . . . .
C015 C 0.4478(4) 0.57040(17) 0.1125(2) 0.0586(16) Uani 1 1 d . . . . .
H015 H 0.466414 0.596797 0.103911 0.070 Uiso 1 1 calc R . . . .
C016 C 0.3140(4) 0.55852(18) 0.46082(18) 0.0521(14) Uani 1 1 d . . . . .
H016 H 0.288988 0.580203 0.477598 0.063 Uiso 1 1 calc R . . . .
C017 C 0.4566(4) 0.57775(15) 0.2430(2) 0.0510(13) Uani 1 1 d . . . . .
C018 C 0.2478(4) 0.63059(17) 0.3898(2) 0.0580(15) Uani 1 1 d . . . . .
H018 H 0.232170 0.638290 0.419744 0.070 Uiso 1 1 calc R . . . .
C019 C 0.3310(4) 0.43312(18) 0.0719(2) 0.0570(15) Uani 1 1 d . . . . .
H019 H 0.332776 0.425356 0.102861 0.068 Uiso 1 1 calc R . . . .
C01A C 0.4953(4) 0.40363(17) 0.32446(19) 0.0499(13) Uani 1 1 d . . . . .
H01A H 0.501990 0.390041 0.295120 0.075 Uiso 1 1 calc GR . . . .
H01B H 0.526701 0.388200 0.347792 0.075 Uiso 1 1 calc GR . . . .
H01C H 0.519811 0.431088 0.322604 0.075 Uiso 1 1 calc GR . . . .
C01B C 0.2694(5) 0.37462(19) 0.3760(2) 0.0657(19) Uani 1 1 d . . . . .
C01C C 0.3474(4) 0.52371(19) 0.48404(17) 0.0550(15) Uani 1 1 d . . . . .
C01D C 0.4246(4) 0.4551(2) 0.48235(19) 0.0580(16) Uani 1 1 d . . . . .
C01E C 0.5039(4) 0.63019(18) 0.1877(2) 0.0574(15) Uani 1 1 d . . . . .
H01E H 0.507941 0.638941 0.157135 0.069 Uiso 1 1 calc R . . . .
C01F C 0.4446(4) 0.56032(19) 0.1601(2) 0.0564(15) Uani 1 1 d . . . . .
C01G C 0.1908(4) 0.47593(19) 0.3250(2) 0.0598(16) Uani 1 1 d . . . . .
H01D H 0.191875 0.496416 0.349077 0.090 Uiso 1 1 calc GR . . . .
H01F H 0.130900 0.465415 0.321626 0.090 Uiso 1 1 calc GR . . . .
H01G H 0.209781 0.488257 0.296421 0.090 Uiso 1 1 calc GR . . . .
C01H C 0.4121(4) 0.50815(17) 0.2224(2) 0.0529(14) Uani 1 1 d . . . . .
C01I C 0.4140(4) 0.53669(18) 0.25539(18) 0.0516(13) Uani 1 1 d . . . . .
C01J C 0.5662(4) 0.4385(2) 0.2144(2) 0.0619(16) Uani 1 1 d . . . . .
H01H H 0.584360 0.453519 0.187370 0.093 Uiso 1 1 calc GR . . . .
H01I H 0.612739 0.419401 0.223080 0.093 Uiso 1 1 calc GR . . . .
H01J H 0.555704 0.457507 0.239358 0.093 Uiso 1 1 calc GR . . . .
C01K C 0.3445(4) 0.5214(2) 0.53554(19) 0.0640(18) Uani 1 1 d . . . . .
C01L C 0.2249(4) 0.65657(17) 0.3517(3) 0.0620(17) Uani 1 1 d . . . . .
C01M C 0.3957(4) 0.5223(2) -0.00429(19) 0.068(2) Uani 1 1 d . . . . .
C01N C 0.4614(5) 0.42224(18) 0.4581(2) 0.0658(18) Uani 1 1 d . . . . .
H01N H 0.461256 0.423015 0.425906 0.079 Uiso 1 1 calc R . . . .
C01O C 0.6187(4) 0.6717(2) 0.3862(2) 0.0638(16) Uani 1 1 d . . . . .
H01O H 0.623192 0.660196 0.415652 0.077 Uiso 1 1 calc R . . . .
C01P C 0.2169(4) 0.66931(19) 0.2668(3) 0.071(2) Uani 1 1 d . . . . .
C01Q C 0.6479(4) 0.72612(18) 0.3340(3) 0.0689(18) Uani 1 1 d . . . . .
H01Q H 0.671886 0.752262 0.328513 0.083 Uiso 1 1 calc R . . . .
C01R C 0.3827(5) 0.4870(3) 0.5577(2) 0.076(2) Uani 1 1 d . . . . .
C01S C 0.6532(5) 0.7103(2) 0.3775(3) 0.0718(18) Uani 1 1 d . . . . .
H01S H 0.679858 0.725555 0.401113 0.086 Uiso 1 1 calc R . . . .
C01T C 0.4247(5) 0.4535(2) 0.5313(2) 0.072(2) Uani 1 1 d . . . . .
C01U C 0.6314(5) 0.76278(18) 0.2415(3) 0.078(2) Uani 1 1 d . . . . .
H01U H 0.653602 0.778504 0.265931 0.094 Uiso 1 1 calc R . . . .
C01V C 0.2951(4) 0.4055(2) 0.0383(3) 0.078(2) Uani 1 1 d . . . . .
H01V H 0.273089 0.379517 0.046418 0.094 Uiso 1 1 calc R . . . .
C01W C 0.5607(6) 0.7165(2) 0.1699(3) 0.080(2) Uani 1 1 d . . . . .
H01W H 0.535542 0.701494 0.145698 0.097 Uiso 1 1 calc R . . . .
C01X C 0.1506(4) 0.71970(19) 0.3208(4) 0.089(3) Uani 1 1 d . . . . .
C01Y C 0.4312(6) 0.5725(4) -0.0645(3) 0.111(4) Uani 1 1 d . . . . .
H01Y H 0.433530 0.579460 -0.095719 0.133 Uiso 1 1 calc R . . . .
C01Z C 0.1670(5) 0.7053(2) 0.2738(4) 0.090(3) Uani 1 1 d . . . . .
C020 C 0.4205(5) 0.32234(18) 0.1302(2) 0.0708(19) Uani 1 1 d . . . . .
H02A H 0.444804 0.332283 0.101504 0.106 Uiso 1 1 calc GR . . . .
H02B H 0.362387 0.310445 0.124732 0.106 Uiso 1 1 calc GR . . . .
H02C H 0.459624 0.301669 0.142901 0.106 Uiso 1 1 calc GR . . . .
C021 C 0.4982(5) 0.3884(2) 0.4802(3) 0.083(2) Uani 1 1 d . . . . .
H021 H 0.521667 0.366563 0.463104 0.100 Uiso 1 1 calc R . . . .
C022 C 0.1768(4) 0.69627(18) 0.3594(3) 0.077(2) Uani 1 1 d . . . . .
C023 C 0.4651(6) 0.4188(3) 0.5531(3) 0.090(3) Uani 1 1 d . . . . .
H023 H 0.467724 0.417578 0.585241 0.108 Uiso 1 1 calc R . . . .
C024 C 0.3041(5) 0.5534(3) 0.5614(2) 0.081(2) Uani 1 1 d . . . . .
H024 H 0.278190 0.575979 0.546440 0.098 Uiso 1 1 calc R . . . .
C025 C 0.5000(6) 0.3872(3) 0.5275(3) 0.092(3) Uani 1 1 d . . . . .
H025 H 0.525439 0.364529 0.542430 0.110 Uiso 1 1 calc R . . . .
C026 C 0.4550(5) 0.5911(2) 0.0136(3) 0.084(2) Uani 1 1 d . . . . .
H026 H 0.473947 0.610422 0.035286 0.101 Uiso 1 1 calc R . . . .
C027 C 0.3032(5) 0.5510(3) 0.6098(2) 0.098(3) Uani 1 1 d . . . . .
H027 H 0.278564 0.572312 0.627391 0.118 Uiso 1 1 calc R . . . .
C028 C 0.3275(6) 0.4553(3) -0.0211(2) 0.084(2) Uani 1 1 d . . . . .
H028 H 0.327500 0.462663 -0.052162 0.101 Uiso 1 1 calc R . . . .
C029 C 0.2944(6) 0.4196(3) -0.0085(3) 0.094(3) Uani 1 1 d . . . . .
H029 H 0.269301 0.402582 -0.030974 0.112 Uiso 1 1 calc R . . . .
C02A C 0.1610(5) 0.7106(2) 0.4047(4) 0.098(3) Uani 1 1 d . . . . .
H02D H 0.179192 0.694432 0.429615 0.118 Uiso 1 1 calc R . . . .
C02B C 0.6288(6) 0.7799(2) 0.1989(3) 0.097(3) Uani 1 1 d . . . . .
H02E H 0.650306 0.806548 0.193961 0.117 Uiso 1 1 calc R . . . .
C02C C 0.4011(5) 0.5330(3) -0.0512(2) 0.095(3) Uani 1 1 d . . . . .
H02F H 0.384668 0.513801 -0.073644 0.114 Uiso 1 1 calc R . . . .
C02D C 0.2357(6) 0.6574(3) 0.2224(3) 0.094(3) Uani 1 1 d . . . . .
H02G H 0.270381 0.633790 0.217855 0.112 Uiso 1 1 calc R . . . .
C02E C 0.1083(5) 0.7584(2) 0.3308(5) 0.109(4) Uani 1 1 d . . . . .
H02H H 0.090227 0.774941 0.306139 0.131 Uiso 1 1 calc R . . . .
C02F C 0.2307(6) 0.3384(2) 0.4027(3) 0.098(3) Uani 1 1 d . . . . .
H02I H 0.224993 0.314939 0.382556 0.147 Uiso 1 1 calc GR . . . .
H02J H 0.172761 0.345811 0.414599 0.147 Uiso 1 1 calc GR . . . .
H02K H 0.269923 0.331585 0.427926 0.147 Uiso 1 1 calc GR . . . .
C02G C 0.5925(7) 0.7564(3) 0.1619(3) 0.107(3) Uani 1 1 d . . . . .
H02L H 0.589933 0.767673 0.132360 0.128 Uiso 1 1 calc R . . . .
C02H C 0.3408(6) 0.5154(4) 0.6318(2) 0.106(4) Uani 1 1 d . . . . .
H02M H 0.338635 0.513066 0.663877 0.127 Uiso 1 1 calc R . . . .
C02I C 0.1191(5) 0.7481(3) 0.4133(5) 0.119(4) Uani 1 1 d . . . . .
H02N H 0.108242 0.757175 0.443285 0.143 Uiso 1 1 calc R . . . .
C02J C 0.4570(6) 0.6005(4) -0.0321(4) 0.118(4) Uani 1 1 d . . . . .
H02O H 0.476295 0.626636 -0.041344 0.142 Uiso 1 1 calc R . . . .
C02K C 0.3796(6) 0.4851(3) 0.6063(2) 0.097(3) Uani 1 1 d . . . . .
H02P H 0.404714 0.462378 0.621288 0.117 Uiso 1 1 calc R . . . .
C02L C 0.1351(6) 0.7275(3) 0.2338(5) 0.115(4) Uani 1 1 d . . . . .
H02Q H 0.101066 0.751342 0.238022 0.138 Uiso 1 1 calc R . . . .
C02M C 0.0933(6) 0.7722(3) 0.3745(6) 0.136(6) Uani 1 1 d . . . . .
H02R H 0.065783 0.797687 0.379019 0.163 Uiso 1 1 calc R . . . .
C02N C 0.2048(7) 0.6793(3) 0.1833(4) 0.125(4) Uani 1 1 d . . . . .
H02S H 0.218955 0.670249 0.153672 0.150 Uiso 1 1 calc R . . . .
C02O C 0.1536(9) 0.7144(4) 0.1896(5) 0.160(6) Uani 1 1 d . . . . .
H02T H 0.131794 0.728952 0.164214 0.192 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
C001 C007 1.470(6) . ?
C001 C00H 1.383(7) . ?
C001 C00N 1.415(7) . ?
C002 C007 1.482(6) . ?
C002 C00L 1.407(7) . ?
C002 C00O 1.388(7) . ?
C003 C004 1.396(7) . ?
C003 C005 1.410(7) . ?
C003 C00B 1.478(6) . ?
C004 C00F 1.396(7) . ?
C004 C00G 1.511(7) . ?
C005 C00C 1.394(7) . ?
C005 C01J 1.498(8) . ?
C006 C00A 1.456(7) . ?
C006 C00I 1.410(6) . ?
C006 C00M 1.408(7) . ?
C007 C00D 1.376(6) . ?
C008 C00E 1.407(7) . ?
C008 C00K 1.387(6) . ?
C008 C00P 1.457(7) . ?
C009 C00J 1.488(7) . ?
C009 C00R 1.408(7) . ?
C009 C00W 1.407(7) . ?
C00A C00T 1.411(8) . ?
C00A C00X 1.399(7) . ?
C00B C00J 1.369(7) . ?
C00B C01H 1.517(7) . ?
C00C C00Q 1.372(8) . ?
C00D C00J 1.482(6) . ?
C00D C01I 1.491(7) . ?
C00E C00Z 1.460(7) . ?
C00E C015 1.417(8) . ?
C00F C00Q 1.382(7) . ?
C00H C00S 1.424(6) . ?
C00I C017 1.370(8) . ?
C00K C00U 1.374(7) . ?
C00L C00N 1.447(7) . ?
C00L C018 1.378(7) . ?
C00M C00Y 1.471(7) . ?
C00M C01E 1.389(8) . ?
C00N C016 1.378(7) . ?
C00O C010 1.415(7) . ?
C00P C014 1.403(7) . ?
C00P C019 1.409(8) . ?
C00Q C020 1.507(7) . ?
C00R C00V 1.395(7) . ?
C00R C01A 1.500(8) . ?
C00S C01C 1.402(8) . ?
C00S C01D 1.461(8) . ?
C00T C01O 1.391(8) . ?
C00U C01F 1.388(9) . ?
C00U C01H 1.484(8) . ?
C00V C01B 1.395(9) . ?
C00W C011 1.375(8) . ?
C00W C01G 1.488(8) . ?
C00X C013 1.447(8) . ?
C00X C01Q 1.430(8) . ?
C00Y C013 1.408(8) . ?
C00Y C01W 1.393(9) . ?
C00Z C01M 1.399(10) . ?
C00Z C026 1.419(9) . ?
C010 C01L 1.378(9) . ?
C010 C01P 1.480(9) . ?
C011 C01B 1.399(10) . ?
C012 C017 1.398(9) . ?
C012 C01E 1.426(8) . ?
C012 C01F 1.479(8) . ?
C013 C01U 1.400(7) . ?
C014 C01M 1.466(10) . ?
C014 C028 1.367(9) . ?
C015 C01F 1.414(9) . ?
C016 C01C 1.400(8) . ?
C017 C01I 1.513(7) . ?
C018 C01L 1.426(9) . ?
C019 C01V 1.424(9) . ?
C01B C02F 1.515(9) . ?
C01C C01K 1.491(7) . ?
C01D C01N 1.384(9) . ?
C01D C01T 1.416(8) . ?
C01H C01I 1.326(8) . ?
C01K C01R 1.401(10) . ?
C01K C024 1.413(10) . ?
C01L C022 1.485(8) . ?
C01M C02C 1.401(8) . ?
C01N C021 1.380(8) . ?
C01O C01S 1.373(9) . ?
C01P C01Z 1.394(9) . ?
C01P C02D 1.367(11) . ?
C01Q C01S 1.359(10) . ?
C01R C01T 1.464(11) . ?
C01R C02K 1.407(9) . ?
C01T C023 1.420(10) . ?
C01U C02B 1.350(11) . ?
C01V C029 1.426(11) . ?
C01W C02G 1.391(11) . ?
C01X C01Z 1.457(13) . ?
C01X C022 1.404(12) . ?
C01X C02E 1.429(10) . ?
C01Y C02C 1.406(14) . ?
C01Y C02J 1.359(15) . ?
C01Z C02L 1.442(12) . ?
C021 C025 1.368(11) . ?
C022 C02A 1.408(12) . ?
C023 C025 1.363(12) . ?
C024 C027 1.402(9) . ?
C026 C02J 1.354(11) . ?
C027 C02H 1.427(14) . ?
C028 C029 1.306(12) . ?
C02A C02I 1.384(10) . ?
C02B C02G 1.418(12) . ?
C02D C02N 1.412(10) . ?
C02E C02M 1.358(16) . ?
C02H C02K 1.357(14) . ?
C02I C02M 1.416(16) . ?
C02L C02O 1.375(16) . ?
C02N C02O 1.376(14) . ?

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
C00H C001 C007 131.6(4) . . ?
C00H C001 C00N 119.3(4) . . ?
C00N C001 C007 108.6(4) . . ?
C00L C002 C007 109.0(4) . . ?
C00O C002 C007 130.6(5) . . ?
C00O C002 C00L 119.8(5) . . ?
C004 C003 C005 119.5(4) . . ?
C004 C003 C00B 121.9(4) . . ?
C005 C003 C00B 118.4(4) . . ?
C003 C004 C00G 121.8(4) . . ?
C00F C004 C003 118.9(5) . . ?
C00F C004 C00G 119.2(4) . . ?
C003 C005 C01J 122.2(5) . . ?
C00C C005 C003 119.0(5) . . ?
C00C C005 C01J 118.8(5) . . ?
C00I C006 C00A 120.4(5) . . ?
C00M C006 C00A 119.7(4) . . ?
C00M C006 C00I 119.8(5) . . ?
C001 C007 C002 105.2(4) . . ?
C00D C007 C001 129.0(4) . . ?
C00D C007 C002 125.7(4) . . ?
C00E C008 C00P 119.8(4) . . ?
C00K C008 C00E 119.1(5) . . ?
C00K C008 C00P 121.0(5) . . ?
C00R C009 C00J 120.5(4) . . ?
C00W C009 C00J 118.6(5) . . ?
C00W C009 C00R 120.8(5) . . ?
C00T C00A C006 122.0(4) . . ?
C00X C00A C006 120.0(5) . . ?
C00X C00A C00T 117.9(5) . . ?
C003 C00B C01H 119.5(4) . . ?
C00J C00B C003 128.4(4) . . ?
C00J C00B C01H 111.9(4) . . ?
C00Q C00C C005 122.2(5) . . ?
C007 C00D C00J 127.4(4) . . ?
C007 C00D C01I 124.6(4) . . ?
C00J C00D C01I 107.0(4) . . ?
C008 C00E C00Z 119.5(5) . . ?
C008 C00E C015 116.9(5) . . ?
C015 C00E C00Z 123.6(5) . . ?
C00Q C00F C004 122.3(5) . . ?
C001 C00H C00S 120.6(5) . . ?
C017 C00I C006 123.0(5) . . ?
C00B C00J C009 123.0(4) . . ?
C00B C00J C00D 104.7(4) . . ?
C00D C00J C009 130.8(4) . . ?
C00U C00K C008 124.3(5) . . ?
C002 C00L C00N 108.2(4) . . ?
C018 C00L C002 120.2(5) . . ?
C018 C00L C00N 131.3(5) . . ?
C006 C00M C00Y 119.5(5) . . ?
C01E C00M C006 116.9(5) . . ?
C01E C00M C00Y 123.6(5) . . ?
C001 C00N C00L 108.9(4) . . ?
C016 C00N C001 120.5(5) . . ?
C016 C00N C00L 130.5(5) . . ?
C002 C00O C010 120.4(6) . . ?
C014 C00P C008 120.7(5) . . ?
C014 C00P C019 117.7(5) . . ?
C019 C00P C008 121.6(5) . . ?
C00C C00Q C00F 118.0(5) . . ?
C00C C00Q C020 119.8(5) . . ?
C00F C00Q C020 122.1(6) . . ?
C009 C00R C01A 122.6(5) . . ?
C00V C00R C009 118.3(5) . . ?
C00V C00R C01A 119.1(5) . . ?
C00H C00S C01D 119.6(5) . . ?
C01C C00S C00H 119.0(5) . . ?
C01C C00S C01D 121.4(5) . . ?
C01O C00T C00A 122.4(5) . . ?
C00K C00U C01F 118.1(5) . . ?
C00K C00U C01H 119.7(5) . . ?
C01F C00U C01H 122.1(5) . . ?
C00R C00V C01B 122.4(6) . . ?
C009 C00W C01G 123.8(5) . . ?
C011 C00W C009 118.2(6) . . ?
C011 C00W C01G 118.0(5) . . ?
C00A C00X C013 120.7(5) . . ?
C00A C00X C01Q 117.7(5) . . ?
C01Q C00X C013 121.6(5) . . ?
C013 C00Y C00M 119.8(5) . . ?
C01W C00Y C00M 120.8(6) . . ?
C01W C00Y C013 119.4(6) . . ?
C01M C00Z C00E 120.5(5) . . ?
C01M C00Z C026 120.2(6) . . ?
C026 C00Z C00E 119.3(7) . . ?
C00O C010 C01P 119.0(6) . . ?
C01L C010 C00O 119.6(6) . . ?
C01L C010 C01P 121.4(6) . . ?
C00W C011 C01B 123.3(6) . . ?
C017 C012 C01E 119.0(5) . . ?
C017 C012 C01F 118.1(6) . . ?
C01E C012 C01F 122.9(6) . . ?
C00Y C013 C00X 119.7(5) . . ?
C01U C013 C00X 121.7(6) . . ?
C01U C013 C00Y 118.6(6) . . ?
C00P C014 C01M 119.2(5) . . ?
C028 C014 C00P 121.9(7) . . ?
C028 C014 C01M 118.9(6) . . ?
C01F C015 C00E 122.4(5) . . ?
C00N C016 C01C 120.4(5) . . ?
C00I C017 C012 118.0(5) . . ?
C00I C017 C01I 120.0(5) . . ?
C012 C017 C01I 121.8(5) . . ?
C00L C018 C01L 119.8(6) . . ?
C00P C019 C01V 120.2(6) . . ?
C00V C01B C011 117.0(5) . . ?
C00V C01B C02F 119.9(7) . . ?
C011 C01B C02F 123.1(7) . . ?
C00S C01C C01K 119.3(6) . . ?
C016 C01C C00S 120.1(4) . . ?
C016 C01C C01K 120.6(6) . . ?
C01N C01D C00S 122.0(5) . . ?
C01N C01D C01T 118.6(6) . . ?
C01T C01D C00S 119.3(6) . . ?
C00M C01E C012 122.7(6) . . ?
C00U C01F C012 117.9(6) . . ?
C00U C01F C015 119.1(5) . . ?
C015 C01F C012 123.0(6) . . ?
C00U C01H C00B 133.8(5) . . ?
C01I C01H C00B 105.8(5) . . ?
C01I C01H C00U 120.1(5) . . ?
C00D C01I C017 132.4(5) . . ?
C01H C01I C00D 110.1(5) . . ?
C01H C01I C017 116.6(5) . . ?
C01R C01K C01C 119.0(6) . . ?
C01R C01K C024 120.8(6) . . ?
C024 C01K C01C 120.2(7) . . ?
C010 C01L C018 120.1(5) . . ?
C010 C01L C022 119.4(6) . . ?
C018 C01L C022 120.5(7) . . ?
C00Z C01M C014 120.1(5) . . ?
C00Z C01M C02C 117.9(8) . . ?
C02C C01M C014 122.1(8) . . ?
C021 C01N C01D 121.9(7) . . ?
C01S C01O C00T 119.6(6) . . ?
C01Z C01P C010 119.2(8) . . ?
C02D C01P C010 122.0(6) . . ?
C02D C01P C01Z 118.8(8) . . ?
C01S C01Q C00X 123.1(6) . . ?
C01K C01R C01T 121.4(5) . . ?
C01K C01R C02K 118.5(8) . . ?
C02K C01R C01T 120.1(8) . . ?
C01Q C01S C01O 119.3(6) . . ?
C01D C01T C01R 119.6(6) . . ?
C01D C01T C023 118.2(8) . . ?
C023 C01T C01R 122.2(6) . . ?
C02B C01U C013 122.7(8) . . ?
C019 C01V C029 116.7(7) . . ?
C02G C01W C00Y 120.5(8) . . ?
C022 C01X C01Z 121.5(6) . . ?
C022 C01X C02E 115.7(10) . . ?
C02E C01X C01Z 122.8(9) . . ?
C02J C01Y C02C 120.3(7) . . ?
C01P C01Z C01X 119.5(8) . . ?
C01P C01Z C02L 118.2(10) . . ?
C02L C01Z C01X 122.3(8) . . ?
C025 C021 C01N 119.6(8) . . ?
C01X C022 C01L 118.6(8) . . ?
C01X C022 C02A 121.0(7) . . ?
C02A C022 C01L 120.3(8) . . ?
C025 C023 C01T 120.7(7) . . ?
C027 C024 C01K 119.4(9) . . ?
C023 C025 C021 120.9(7) . . ?
C02J C026 C00Z 120.1(10) . . ?
C024 C027 C02H 119.1(9) . . ?
C029 C028 C014 120.6(7) . . ?
C028 C029 C01V 122.9(7) . . ?
C02I C02A C022 121.9(10) . . ?
C01U C02B C02G 118.7(7) . . ?
C01M C02C C01Y 120.4(9) . . ?
C01P C02D C02N 122.8(9) . . ?
C02M C02E C01X 123.1(10) . . ?
C01W C02G C02B 120.0(8) . . ?
C02K C02H C027 120.4(7) . . ?
C02A C02I C02M 117.4(11) . . ?
C026 C02J C01Y 121.0(10) . . ?
C02H C02K C01R 121.7(9) . . ?
C02O C02L C01Z 121.8(9) . . ?
C02E C02M C02I 120.8(8) . . ?
C02O C02N C02D 119.2(11) . . ?
C02L C02O C02N 119.1(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.092
_oxdiff_exptl_absorpt_empirical_full_min 0.313
####################################################################### 
# 
# 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_exp_639-sr
_database_code_depnum_ccdc_archive 'CCDC 1975940'
loop_
_audit_author_name
_audit_author_address
'Xinhao Wang'
;Hunan university
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   8.4473(5)
_cell_length_b                   17.6347(7)
_cell_length_c                   19.2100(8)
_cell_angle_alpha                103.740(4)
_cell_angle_beta                 95.972(4)
_cell_angle_gamma                92.279(4)
_cell_volume                     2758.49
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.1243(2) 0.44925(10) 0.24360(10)
Cl2A Cl 0.0446(2) 0.33046(12) 0.34701(11)
Cl3A Cl 0.6683(2) 0.35314(12) 0.35774(10)
Cl5 Cl 0.5533(2) 0.15642(12) 0.31194(11)
Cl6 Cl 0.7368(3) 0.51387(14) 0.46769(11)
Cl8 Cl 0.1882(3) 0.60802(13) 0.35727(13)
Cl10 Cl 0.0094(3) 0.29013(18) 0.49184(12)
Cl11 Cl 0.4866(4) 0.64498(15) 0.46696(12)
Cl12 Cl 0.5379(4) 0.1252(2) 0.46313(16)
Cl0A Cl 0.2582(6) 0.1828(3) 0.5501(2)
C5 C 0.3179(7) 0.2355(4) 0.1412(4)
C6 C 0.3148(8) 0.2628(4) 0.2645(4)
C7 C 0.4292(7) 0.5009(4) 0.1111(3)
C8 C 0.4654(8) 0.1553(4) -0.0392(4)
C9 C 0.5589(8) 0.1785(4) -0.0891(4)
H9 H 0.5980 0.2316 -0.0804
C10 C 0.3414(8) 0.1841(4) 0.0729(3)
C11 C 0.3795(7) 0.3765(4) 0.1348(3)
C12 C 0.2834(8) 0.3799(4) 0.0669(4)
C13 C 0.2839(8) 0.1030(4) 0.0578(4)
C14 C 0.3729(7) 0.3308(4) 0.2504(4)
C15 C 0.4721(8) 0.4525(4) 0.1587(3)
C16 C 0.1636(8) 0.3293(4) 0.0241(4)
H16 H 0.1383 0.2803 0.0341
C17 C 0.1828(9) 0.2758(4) 0.3787(4)
C18 C 0.1112(8) 0.0046(4) 0.0958(4)
H18 H 0.1065 -0.0278 0.0484
C19 C 0.3174(8) 0.0516(4) -0.0039(4)
H19 H 0.2791 -0.0017 -0.0133
C20 C 0.0320(8) -0.0225(4) 0.1464(4)
C21 C 0.5949(7) 0.4776(4) 0.2138(4)
H21 H 0.6340 0.4430 0.2417
C22 C 0.3680(7) 0.3185(4) 0.1722(4)
C23 C 0.2014(8) 0.1252(4) 0.1830(4)
C24 C 0.1964(8) 0.0768(4) 0.1116(4)
C25 C 0.4427(8) 0.0224(4) -0.1179(4)
H25 H 0.4037 -0.0309 -0.1283
C26 C 0.2755(8) 0.2037(4) 0.1965(4)
C27 C 0.2334(8) 0.4761(4) -0.0045(4)
H27 H 0.2581 0.5257 -0.0135
C28 C 0.4320(7) 0.2073(4) 0.0243(4)
H28 H 0.4728 0.2603 0.0344
C29 C 0.3131(8) 0.4549(4) 0.0528(3)
C30 C 0.1142(8) 0.4239(4) -0.0501(4)
C31 C 0.5931(10) 0.1260(4) -0.1487(4)
H31 H 0.6589 0.1426 -0.1803
C32 C 0.3960(8) 0.4064(4) 0.3057(4)
C33 C 0.3036(8) 0.2471(4) 0.3369(3)
C34 C 0.6621(8) 0.5556(4) 0.2285(4)
C35 C 0.0781(8) 0.3512(4) -0.0351(3)
C36 C -0.0516(8) -0.0971(4) 0.1296(4)
H36 H -0.0534 -0.1307 0.0828
C37 C -0.1293(10) -0.1208(5) 0.1804(5)
H37 H -0.1838 -0.1712 0.1686
C38 C 0.1233(9) 0.0991(4) 0.2343(4)
H38 H 0.1290 0.1314 0.2819
C39 C 0.2927(9) 0.4647(4) 0.3062(4)
C40 C -0.0471(8) 0.2993(4) -0.0796(4)
H40 H -0.0736 0.2506 -0.0692
C41 C 0.7779(9) 0.5865(4) 0.2892(4)
H41 H 0.8154 0.5541 0.3195
C42 C 0.0284(9) 0.4422(4) -0.1106(4)
H42 H 0.0533 0.4906 -0.1220
C43 C 0.6107(8) 0.6051(4) 0.1837(4)
C44 C 0.4076(8) 0.0759(4) -0.0539(4)
C45 C 0.4933(8) 0.5749(4) 0.1223(4)
H45 H 0.4615 0.6065 0.0901
C46 C -0.0904(9) 0.3915(4) -0.1532(4)
H46 H -0.1467 0.4049 -0.1935
C47 C 0.6747(11) 0.6832(4) 0.2010(5)
H47 H 0.6405 0.7169 0.1712
C48 C -0.1289(9) 0.3198(4) -0.1372(4)
H48 H -0.2121 0.2853 -0.1665
C49 C 0.5313(8) 0.4228(4) 0.3582(4)
C50 C 0.5328(10) 0.0476(5) -0.1647(4)
H50 H 0.5543 0.0121 -0.2077
C51 C 0.0360(9) 0.0259(4) 0.2171(4)
C52 C 0.3186(11) 0.5368(4) 0.3565(4)
C53 C 0.7843(11) 0.7115(4) 0.2593(5)
H53 H 0.8265 0.7642 0.2699
C54 C -0.1303(11) -0.0722(5) 0.2498(5)
H54 H -0.1874 -0.0893 0.2840
C55 C 0.4099(9) 0.1984(4) 0.3629(4)
C56 C 0.8347(10) 0.6628(5) 0.3036(5)
H56 H 0.9102 0.6833 0.3447
C57 C 0.4561(11) 0.5516(4) 0.4063(4)
C58 C 0.5613(10) 0.4947(5) 0.4076(4)
C59 C -0.0493(12) -0.0004(5) 0.2683(5)
H59 H -0.0496 0.0321 0.3154
C60 C 0.3976(12) 0.1812(6) 0.4292(5)
C62 C 0.2729(12) 0.2075(6) 0.4684(5)
C63 C 0.1655(11) 0.2545(5) 0.4431(4)
Cl1A Cl -0.1282(2) 0.17502(10) 0.05710(10)
Cl7 Cl -0.1872(2) 0.33630(12) 0.11676(14)
Cl9 Cl -0.2589(3) 0.21821(16) 0.19272(12)
C61 C -0.1308(9) 0.2488(5) 0.1372(4)
H61 H -0.0206 0.2580 0.1635
Cl2 Cl 0.1228(6) 0.8385(4) 0.3897(3)
Cl4 Cl 0.3489(7) 0.9517(3) 0.3633(4)
Cl3 Cl 0.3879(8) 0.7898(4) 0.3120(3)
C2 C 0.246(2) 0.8673(12) 0.3302(11)
H2 H 0.1799 0.8687 0.2842
Cl5A Cl 0.443(3) 0.9250(12) 0.3582(9)
Cl4A Cl 0.457(3) 0.7621(16) 0.3015(15)
C0AA C 0.331(9) 0.822(4) 0.360(4)
H0AA H 0.3329 0.8112 0.4090
Cl17 Cl 0.170(2) 0.8119(11) 0.3185(10)
Cl1 Cl -0.1243(2) -0.44925(10) -0.24360(10)
Cl2A Cl -0.0446(2) -0.33046(12) -0.34701(11)
Cl3A Cl -0.6683(2) -0.35314(12) -0.35774(10)
Cl5 Cl -0.5533(2) -0.15642(12) -0.31194(11)
Cl6 Cl -0.7368(3) -0.51387(14) -0.46769(11)
Cl8 Cl -0.1882(3) -0.60802(13) -0.35727(13)
Cl10 Cl -0.0094(3) -0.29013(18) -0.49184(12)
Cl11 Cl -0.4866(4) -0.64498(15) -0.46696(12)
Cl12 Cl -0.5379(4) -0.1252(2) -0.46313(16)
Cl0A Cl -0.2582(6) -0.1828(3) -0.5501(2)
C5 C -0.3179(7) -0.2355(4) -0.1412(4)
C6 C -0.3148(8) -0.2628(4) -0.2645(4)
C7 C -0.4292(7) -0.5009(4) -0.1111(3)
C8 C -0.4654(8) -0.1553(4) 0.0392(4)
C9 C -0.5589(8) -0.1785(4) 0.0891(4)
H9 H -0.5980 -0.2316 0.0804
C10 C -0.3414(8) -0.1841(4) -0.0729(3)
C11 C -0.3795(7) -0.3765(4) -0.1348(3)
C12 C -0.2834(8) -0.3799(4) -0.0669(4)
C13 C -0.2839(8) -0.1030(4) -0.0578(4)
C14 C -0.3729(7) -0.3308(4) -0.2504(4)
C15 C -0.4721(8) -0.4525(4) -0.1587(3)
C16 C -0.1636(8) -0.3293(4) -0.0241(4)
H16 H -0.1383 -0.2803 -0.0341
C17 C -0.1828(9) -0.2758(4) -0.3787(4)
C18 C -0.1112(8) -0.0046(4) -0.0958(4)
H18 H -0.1065 0.0278 -0.0484
C19 C -0.3174(8) -0.0516(4) 0.0039(4)
H19 H -0.2791 0.0017 0.0133
C20 C -0.0320(8) 0.0225(4) -0.1464(4)
C21 C -0.5949(7) -0.4776(4) -0.2138(4)
H21 H -0.6340 -0.4430 -0.2417
C22 C -0.3680(7) -0.3185(4) -0.1722(4)
C23 C -0.2014(8) -0.1252(4) -0.1830(4)
C24 C -0.1964(8) -0.0768(4) -0.1116(4)
C25 C -0.4427(8) -0.0224(4) 0.1179(4)
H25 H -0.4037 0.0309 0.1283
C26 C -0.2755(8) -0.2037(4) -0.1965(4)
C27 C -0.2334(8) -0.4761(4) 0.0045(4)
H27 H -0.2581 -0.5257 0.0135
C28 C -0.4320(7) -0.2073(4) -0.0243(4)
H28 H -0.4728 -0.2603 -0.0344
C29 C -0.3131(8) -0.4549(4) -0.0528(3)
C30 C -0.1142(8) -0.4239(4) 0.0501(4)
C31 C -0.5931(10) -0.1260(4) 0.1487(4)
H31 H -0.6589 -0.1426 0.1803
C32 C -0.3960(8) -0.4064(4) -0.3057(4)
C33 C -0.3036(8) -0.2471(4) -0.3369(3)
C34 C -0.6621(8) -0.5556(4) -0.2285(4)
C35 C -0.0781(8) -0.3512(4) 0.0351(3)
C36 C 0.0516(8) 0.0971(4) -0.1296(4)
H36 H 0.0534 0.1307 -0.0828
C37 C 0.1293(10) 0.1208(5) -0.1804(5)
H37 H 0.1838 0.1712 -0.1686
C38 C -0.1233(9) -0.0991(4) -0.2343(4)
H38 H -0.1290 -0.1314 -0.2819
C39 C -0.2927(9) -0.4647(4) -0.3062(4)
C40 C 0.0471(8) -0.2993(4) 0.0796(4)
H40 H 0.0736 -0.2506 0.0692
C41 C -0.7779(9) -0.5865(4) -0.2892(4)
H41 H -0.8154 -0.5541 -0.3195
C42 C -0.0284(9) -0.4422(4) 0.1106(4)
H42 H -0.0533 -0.4906 0.1220
C43 C -0.6107(8) -0.6051(4) -0.1837(4)
C44 C -0.4076(8) -0.0759(4) 0.0539(4)
C45 C -0.4933(8) -0.5749(4) -0.1223(4)
H45 H -0.4615 -0.6065 -0.0901
C46 C 0.0904(9) -0.3915(4) 0.1532(4)
H46 H 0.1467 -0.4049 0.1935
C47 C -0.6747(11) -0.6832(4) -0.2010(5)
H47 H -0.6405 -0.7169 -0.1712
C48 C 0.1289(9) -0.3198(4) 0.1372(4)
H48 H 0.2121 -0.2853 0.1665
C49 C -0.5313(8) -0.4228(4) -0.3582(4)
C50 C -0.5328(10) -0.0476(5) 0.1647(4)
H50 H -0.5543 -0.0121 0.2077
C51 C -0.0360(9) -0.0259(4) -0.2171(4)
C52 C -0.3186(11) -0.5368(4) -0.3565(4)
C53 C -0.7843(11) -0.7115(4) -0.2593(5)
H53 H -0.8265 -0.7642 -0.2699
C54 C 0.1303(11) 0.0722(5) -0.2498(5)
H54 H 0.1874 0.0893 -0.2840
C55 C -0.4099(9) -0.1984(4) -0.3629(4)
C56 C -0.8347(10) -0.6628(5) -0.3036(5)
H56 H -0.9102 -0.6833 -0.3447
C57 C -0.4561(11) -0.5516(4) -0.4063(4)
C58 C -0.5613(10) -0.4947(5) -0.4076(4)
C59 C 0.0493(12) 0.0004(5) -0.2683(5)
H59 H 0.0496 -0.0321 -0.3154
C60 C -0.3976(12) -0.1812(6) -0.4292(5)
C62 C -0.2729(12) -0.2075(6) -0.4684(5)
C63 C -0.1655(11) -0.2545(5) -0.4431(4)
Cl1 Cl 0.8757(2) 0.55075(10) -0.24360(10)
Cl2A Cl 0.9554(2) 0.66954(12) -0.34701(11)
Cl3A Cl 0.3317(2) 0.64686(12) -0.35774(10)
Cl5 Cl 0.4467(2) 0.84358(12) -0.31194(11)
Cl6 Cl 0.2632(3) 0.48613(14) -0.46769(11)
Cl8 Cl 0.8118(3) 0.39198(13) -0.35727(13)
Cl10 Cl 0.9906(3) 0.70987(18) -0.49184(12)
Cl11 Cl 0.5134(4) 0.35502(15) -0.46696(12)
Cl12 Cl 0.4621(4) 0.8748(2) -0.46313(16)
Cl0A Cl 0.7418(6) 0.8172(3) -0.5501(2)
C5 C 0.6821(7) 0.7645(4) -0.1412(4)
C6 C 0.6852(8) 0.7372(4) -0.2645(4)
C7 C 0.5708(7) 0.4991(4) -0.1111(3)
C8 C 0.5346(8) 0.8447(4) 0.0392(4)
C9 C 0.4411(8) 0.8215(4) 0.0891(4)
H9 H 0.4020 0.7684 0.0804
C10 C 0.6586(8) 0.8159(4) -0.0729(3)
C11 C 0.6205(7) 0.6235(4) -0.1348(3)
C12 C 0.7166(8) 0.6201(4) -0.0669(4)
C13 C 0.7161(8) 0.8970(4) -0.0578(4)
C14 C 0.6271(7) 0.6692(4) -0.2504(4)
C15 C 0.5279(8) 0.5475(4) -0.1587(3)
C16 C 0.8364(8) 0.6707(4) -0.0241(4)
H16 H 0.8617 0.7197 -0.0341
C17 C 0.8172(9) 0.7242(4) -0.3787(4)
C18 C 0.8888(8) 0.9954(4) -0.0958(4)
H18 H 0.8935 1.0278 -0.0484
C19 C 0.6826(8) 0.9484(4) 0.0039(4)
H19 H 0.7209 1.0017 0.0133
C20 C 0.9680(8) 1.0225(4) -0.1464(4)
C21 C 0.4051(7) 0.5224(4) -0.2138(4)
H21 H 0.3660 0.5570 -0.2417
C22 C 0.6320(7) 0.6815(4) -0.1722(4)
C23 C 0.7986(8) 0.8748(4) -0.1830(4)
C24 C 0.8036(8) 0.9232(4) -0.1116(4)
C25 C 0.5573(8) 0.9776(4) 0.1179(4)
H25 H 0.5963 1.0309 0.1283
C26 C 0.7245(8) 0.7963(4) -0.1965(4)
C27 C 0.7666(8) 0.5239(4) 0.0045(4)
H27 H 0.7419 0.4743 0.0135
C28 C 0.5680(7) 0.7927(4) -0.0243(4)
H28 H 0.5272 0.7397 -0.0344
C29 C 0.6869(8) 0.5451(4) -0.0528(3)
C30 C 0.8858(8) 0.5761(4) 0.0501(4)
C31 C 0.4069(10) 0.8740(4) 0.1487(4)
H31 H 0.3411 0.8574 0.1803
C32 C 0.6040(8) 0.5936(4) -0.3057(4)
C33 C 0.6964(8) 0.7529(4) -0.3369(3)
C34 C 0.3379(8) 0.4444(4) -0.2285(4)
C35 C 0.9219(8) 0.6488(4) 0.0351(3)
C36 C 1.0516(8) 1.0971(4) -0.1296(4)
H36 H 1.0534 1.1307 -0.0828
C37 C 1.1293(10) 1.1208(5) -0.1804(5)
H37 H 1.1838 1.1712 -0.1686
C38 C 0.8767(9) 0.9009(4) -0.2343(4)
H38 H 0.8710 0.8686 -0.2819
C39 C 0.7073(9) 0.5353(4) -0.3062(4)
C40 C 1.0471(8) 0.7007(4) 0.0796(4)
H40 H 1.0736 0.7494 0.0692
C41 C 0.2221(9) 0.4135(4) -0.2892(4)
H41 H 0.1846 0.4459 -0.3195
C42 C 0.9716(9) 0.5578(4) 0.1106(4)
H42 H 0.9467 0.5094 0.1220
C43 C 0.3893(8) 0.3949(4) -0.1837(4)
C44 C 0.5924(8) 0.9241(4) 0.0539(4)
C45 C 0.5067(8) 0.4251(4) -0.1223(4)
H45 H 0.5385 0.3935 -0.0901
C46 C 1.0904(9) 0.6085(4) 0.1532(4)
H46 H 1.1467 0.5951 0.1935
C47 C 0.3253(11) 0.3168(4) -0.2010(5)
H47 H 0.3595 0.2831 -0.1712
C48 C 1.1289(9) 0.6802(4) 0.1372(4)
H48 H 1.2121 0.7147 0.1665
C49 C 0.4687(8) 0.5772(4) -0.3582(4)
C50 C 0.4672(10) 0.9524(5) 0.1647(4)
H50 H 0.4457 0.9879 0.2077
C51 C 0.9640(9) 0.9741(4) -0.2171(4)
C52 C 0.6814(11) 0.4632(4) -0.3565(4)
C53 C 0.2157(11) 0.2885(4) -0.2593(5)
H53 H 0.1735 0.2358 -0.2699
C54 C 1.1303(11) 1.0722(5) -0.2498(5)
H54 H 1.1874 1.0893 -0.2840
C55 C 0.5901(9) 0.8016(4) -0.3629(4)
C56 C 0.1653(10) 0.3372(5) -0.3036(5)
H56 H 0.0898 0.3167 -0.3447
C57 C 0.5439(11) 0.4484(4) -0.4063(4)
C58 C 0.4387(10) 0.5053(5) -0.4076(4)
C59 C 1.0493(12) 1.0004(5) -0.2683(5)
H59 H 1.0496 0.9679 -0.3154
C60 C 0.6024(12) 0.8188(6) -0.4292(5)
C62 C 0.7271(12) 0.7925(6) -0.4684(5)
C63 C 0.8345(11) 0.7455(5) -0.4431(4)
Cl1 Cl 0.8757(2) 0.55075(10) 0.75640(10)
Cl2A Cl 0.9554(2) 0.66954(12) 0.65299(11)
Cl3A Cl 0.3317(2) 0.64686(12) 0.64226(10)
Cl5 Cl 0.4467(2) 0.84358(12) 0.68806(11)
Cl6 Cl 0.2632(3) 0.48613(14) 0.53231(11)
Cl8 Cl 0.8118(3) 0.39198(13) 0.64273(13)
Cl10 Cl 0.9906(3) 0.70987(18) 0.50816(12)
Cl11 Cl 0.5134(4) 0.35502(15) 0.53304(12)
Cl12 Cl 0.4621(4) 0.8748(2) 0.53687(16)
Cl0A Cl 0.7418(6) 0.8172(3) 0.4499(2)
C5 C 0.6821(7) 0.7645(4) 0.8588(4)
C6 C 0.6852(8) 0.7372(4) 0.7355(4)
C7 C 0.5708(7) 0.4991(4) 0.8889(3)
C8 C 0.5346(8) 0.8447(4) 1.0392(4)
C9 C 0.4411(8) 0.8215(4) 1.0891(4)
H9 H 0.4020 0.7684 1.0804
C10 C 0.6586(8) 0.8159(4) 0.9271(3)
C11 C 0.6205(7) 0.6235(4) 0.8652(3)
C12 C 0.7166(8) 0.6201(4) 0.9331(4)
C13 C 0.7161(8) 0.8970(4) 0.9422(4)
C14 C 0.6271(7) 0.6692(4) 0.7496(4)
C15 C 0.5279(8) 0.5475(4) 0.8413(3)
C16 C 0.8364(8) 0.6707(4) 0.9759(4)
H16 H 0.8617 0.7197 0.9659
C17 C 0.8172(9) 0.7242(4) 0.6213(4)
C18 C 0.8888(8) 0.9954(4) 0.9042(4)
H18 H 0.8935 1.0278 0.9516
C19 C 0.6826(8) 0.9484(4) 1.0039(4)
H19 H 0.7209 1.0017 1.0133
C20 C 0.9680(8) 1.0225(4) 0.8536(4)
C21 C 0.4051(7) 0.5224(4) 0.7862(4)
H21 H 0.3660 0.5570 0.7583
C22 C 0.6320(7) 0.6815(4) 0.8278(4)
C23 C 0.7986(8) 0.8748(4) 0.8170(4)
C24 C 0.8036(8) 0.9232(4) 0.8884(4)
C25 C 0.5573(8) 0.9776(4) 1.1179(4)
H25 H 0.5963 1.0309 1.1283
C26 C 0.7245(8) 0.7963(4) 0.8035(4)
C27 C 0.7666(8) 0.5239(4) 1.0045(4)
H27 H 0.7419 0.4743 1.0135
C28 C 0.5680(7) 0.7927(4) 0.9757(4)
H28 H 0.5272 0.7397 0.9656
C29 C 0.6869(8) 0.5451(4) 0.9472(3)
C30 C 0.8858(8) 0.5761(4) 1.0501(4)
C31 C 0.4069(10) 0.8740(4) 1.1487(4)
H31 H 0.3411 0.8574 1.1803
C32 C 0.6040(8) 0.5936(4) 0.6943(4)
C33 C 0.6964(8) 0.7529(4) 0.6631(3)
C34 C 0.3379(8) 0.4444(4) 0.7715(4)
C35 C 0.9219(8) 0.6488(4) 1.0351(3)
C36 C 1.0516(8) 1.0971(4) 0.8704(4)
H36 H 1.0534 1.1307 0.9172
C37 C 1.1293(10) 1.1208(5) 0.8196(5)
H37 H 1.1838 1.1712 0.8314
C38 C 0.8767(9) 0.9009(4) 0.7657(4)
H38 H 0.8710 0.8686 0.7181
C39 C 0.7073(9) 0.5353(4) 0.6938(4)
C40 C 1.0471(8) 0.7007(4) 1.0796(4)
H40 H 1.0736 0.7494 1.0692
C41 C 0.2221(9) 0.4135(4) 0.7108(4)
H41 H 0.1846 0.4459 0.6805
C42 C 0.9716(9) 0.5578(4) 1.1106(4)
H42 H 0.9467 0.5094 1.1220
C43 C 0.3893(8) 0.3949(4) 0.8163(4)
C44 C 0.5924(8) 0.9241(4) 1.0539(4)
C45 C 0.5067(8) 0.4251(4) 0.8777(4)
H45 H 0.5385 0.3935 0.9099
C46 C 1.0904(9) 0.6085(4) 1.1532(4)
H46 H 1.1467 0.5951 1.1935
C47 C 0.3253(11) 0.3168(4) 0.7990(5)
H47 H 0.3595 0.2831 0.8288
C48 C 1.1289(9) 0.6802(4) 1.1372(4)
H48 H 1.2121 0.7147 1.1665
C49 C 0.4687(8) 0.5772(4) 0.6418(4)
C50 C 0.4672(10) 0.9524(5) 1.1647(4)
H50 H 0.4457 0.9879 1.2077
C51 C 0.9640(9) 0.9741(4) 0.7829(4)
C52 C 0.6814(11) 0.4632(4) 0.6435(4)
C53 C 0.2157(11) 0.2885(4) 0.7407(5)
H53 H 0.1735 0.2358 0.7301
C54 C 1.1303(11) 1.0722(5) 0.7502(5)
H54 H 1.1874 1.0893 0.7160
C55 C 0.5901(9) 0.8016(4) 0.6371(4)
C56 C 0.1653(10) 0.3372(5) 0.6964(5)
H56 H 0.0898 0.3167 0.6553
C57 C 0.5439(11) 0.4484(4) 0.5937(4)
C58 C 0.4387(10) 0.5053(5) 0.5924(4)
C59 C 1.0493(12) 1.0004(5) 0.7317(5)
H59 H 1.0496 0.9679 0.6846
C60 C 0.6024(12) 0.8188(6) 0.5708(5)
C62 C 0.7271(12) 0.7925(6) 0.5316(5)
C63 C 0.8345(11) 0.7455(5) 0.5569(4)

#END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cd16734
_database_code_depnum_ccdc_archive 'CCDC 1975939'
loop_
_audit_author_name
_audit_author_address
'Xinhao Wang'
;Hunan university
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H38 O'
_chemical_formula_weight         630.78

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2454(12)
_cell_length_b                   17.5859(19)
_cell_length_c                   19.671(2)
_cell_angle_alpha                68.383(3)
_cell_angle_beta                 76.663(3)
_cell_angle_gamma                82.953(3)
_cell_volume                     3516.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1176
_cell_measurement_theta_min      4.396
_cell_measurement_theta_max      30.046

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19643
_diffrn_reflns_av_unetI/netI     0.1313
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.863
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             12381
_reflns_number_gt                4907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1221P)²+0.9302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0015(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12381
_refine_ls_number_parameters     1157
_refine_ls_number_restraints     387
_refine_ls_R_factor_all          0.2185
_refine_ls_R_factor_gt           0.0950
_refine_ls_wR_factor_ref         0.3045
_refine_ls_wR_factor_gt          0.2394
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003

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
O1 O 0.3184(4) 0.5018(3) 0.3747(2) 0.0861(13) Uani 1 1 d . . . . .
C1 C 0.3176(5) 0.5757(4) 0.3448(3) 0.0661(15) Uani 1 1 d . . . . .
C2 C 0.3480(5) 0.6292(3) 0.2628(3) 0.0618(14) Uani 1 1 d . . . . .
C3 C 0.3735(4) 0.7087(3) 0.2610(3) 0.0551(13) Uani 1 1 d . . . . .
C4 C 0.3385(4) 0.7144(3) 0.3299(3) 0.0523(13) Uani 1 1 d . . . . .
C5 C 0.2718(5) 0.6372(3) 0.3871(3) 0.0604(14) Uani 1 1 d . . . . .
C6 C 0.2917(6) 0.6052(3) 0.4664(3) 0.0609(14) Uani 1 1 d . . . . .
C7 C 0.4000(6) 0.5898(3) 0.4902(3) 0.0722(16) Uani 1 1 d . . . . .
H7 H 0.4737 0.6002 0.4558 0.087 Uiso 1 1 calc R U . . .
C8 C 0.3993(7) 0.5589(4) 0.5649(4) 0.089(2) Uani 1 1 d . . . . .
H8 H 0.4730 0.5488 0.5812 0.106 Uiso 1 1 calc R U . . .
C9 C 0.2920(11) 0.5425(4) 0.6163(4) 0.116(3) Uani 1 1 d . . . . .
H9 H 0.2935 0.5209 0.6669 0.140 Uiso 1 1 calc R U . . .
C10 C 0.1812(8) 0.5577(4) 0.5933(4) 0.099(2) Uani 1 1 d . . . . .
H10 H 0.1077 0.5472 0.6278 0.119 Uiso 1 1 calc R U . . .
C11 C 0.1835(6) 0.5887(3) 0.5182(4) 0.0730(17) Uani 1 1 d . . . . .
C12 C 0.0820(6) 0.6080(3) 0.4751(4) 0.080(2) Uani 1 1 d . . . . .
C13 C -0.0407(8) 0.6003(4) 0.5018(6) 0.125(3) Uani 1 1 d . . . . .
H13 H -0.0725 0.5808 0.5529 0.150 Uiso 1 1 calc R U . . .
C14 C -0.1186(8) 0.6230(5) 0.4495(7) 0.120(3) Uani 1 1 d . . . . .
H14 H -0.2028 0.6181 0.4654 0.143 Uiso 1 1 calc R U . . .
C15 C -0.0664(6) 0.6523(4) 0.3747(6) 0.109(3) Uani 1 1 d . . . . .
H15 H -0.1174 0.6676 0.3403 0.131 Uiso 1 1 calc R U . . .
C16 C 0.0601(6) 0.6601(4) 0.3478(4) 0.0860(19) Uani 1 1 d . . . . .
H16 H 0.0931 0.6798 0.2969 0.103 Uiso 1 1 calc R U . . .
C17 C 0.1349(5) 0.6371(3) 0.4010(4) 0.0696(16) Uani 1 1 d . . . . .
C18 C 0.3437(5) 0.6031(4) 0.2064(3) 0.0626(15) Uani 1 1 d . . . . .
C19 C 0.3753(5) 0.5235(4) 0.1977(4) 0.0730(17) Uani 1 1 d . . . . .
C20 C 0.4346(5) 0.4526(4) 0.2428(4) 0.0750(17) Uani 1 1 d . . . . .
H20 H 0.4496 0.4488 0.2885 0.090 Uiso 1 1 calc R U . . .
C21 C 0.4671(6) 0.3923(4) 0.2160(4) 0.090(2) Uani 1 1 d . . . . .
H21 H 0.5038 0.3452 0.2455 0.107 Uiso 1 1 calc R U . . .
C22 C 0.4512(7) 0.3936(5) 0.1492(6) 0.113(3) Uani 1 1 d . . . . .
H22 H 0.4762 0.3488 0.1342 0.135 Uiso 1 1 calc R U . . .
C23 C 0.3961(7) 0.4643(5) 0.1029(5) 0.105(2) Uani 1 1 d . . . . .
H23 H 0.3834 0.4672 0.0569 0.126 Uiso 1 1 calc R U . . .
C24 C 0.3618(5) 0.5289(4) 0.1281(4) 0.0775(18) Uani 1 1 d . . . . .
C25 C 0.3090(6) 0.6110(4) 0.0924(4) 0.0820(18) Uani 1 1 d . . . . .
C26 C 0.2654(7) 0.6413(5) 0.0279(4) 0.114(3) Uani 1 1 d . . . . .
H26 H 0.2737 0.6106 -0.0028 0.137 Uiso 1 1 calc R U . . .
C27 C 0.2092(8) 0.7178(6) 0.0090(5) 0.135(3) Uani 1 1 d . . . . .
H27 H 0.1783 0.7383 -0.0346 0.161 Uiso 1 1 calc R U . . .
C28 C 0.1973(7) 0.7651(5) 0.0526(5) 0.112(2) Uani 1 1 d . . . . .
H28 H 0.1584 0.8168 0.0389 0.135 Uiso 1 1 calc R U . . .
C29 C 0.2446(6) 0.7342(4) 0.1180(4) 0.091(2) Uani 1 1 d . . . . .
H29 H 0.2373 0.7650 0.1484 0.109 Uiso 1 1 calc R U . . .
C30 C 0.3024(6) 0.6569(4) 0.1370(3) 0.0775(17) Uani 1 1 d . . . . .
C31 C 0.4549(5) 0.7645(3) 0.1954(3) 0.0592(14) Uani 1 1 d . . . . .
C32 C 0.5686(5) 0.7336(3) 0.1674(3) 0.0676(15) Uani 1 1 d . . . . .
C33 C 0.6476(6) 0.7870(4) 0.1075(4) 0.0840(19) Uani 1 1 d . . . . .
H33 H 0.7242 0.7669 0.0897 0.101 Uiso 1 1 calc R U . . .
C34 C 0.6153(7) 0.8679(5) 0.0742(3) 0.088(2) Uani 1 1 d . . . . .
C35 C 0.5039(7) 0.8969(4) 0.1027(3) 0.0851(19) Uani 1 1 d . . . . .
H35 H 0.4819 0.9520 0.0815 0.102 Uiso 1 1 calc R U . . .
C36 C 0.4227(5) 0.8468(3) 0.1624(3) 0.0653(15) Uani 1 1 d . . . . .
C37 C 0.3014(6) 0.8853(3) 0.1883(3) 0.0870(19) Uani 1 1 d . . . . .
H37A H 0.2420 0.8439 0.2129 0.130 Uiso 1 1 calc R U . . .
H37B H 0.2744 0.9261 0.1460 0.130 Uiso 1 1 calc R U . . .
H37C H 0.3109 0.9105 0.2224 0.130 Uiso 1 1 calc R U . . .
C38 C 0.6185(5) 0.6473(4) 0.1988(3) 0.0810(18) Uani 1 1 d . . . . .
H38A H 0.5920 0.6139 0.1764 0.122 Uiso 1 1 calc R U . . .
H38B H 0.5890 0.6261 0.2518 0.122 Uiso 1 1 calc R U . . .
H38C H 0.7062 0.6468 0.1882 0.122 Uiso 1 1 calc R U . . .
C39 C 0.7067(8) 0.9238(5) 0.0078(4) 0.144(3) Uani 1 1 d . . . . .
H39A H 0.6997 0.9176 -0.0376 0.216 Uiso 1 1 calc R U . . .
H39B H 0.7886 0.9085 0.0160 0.216 Uiso 1 1 calc R U . . .
H39C H 0.6883 0.9798 0.0040 0.216 Uiso 1 1 calc R U . . .
C40 C 0.3711(4) 0.7783(3) 0.3534(3) 0.0536(13) Uani 1 1 d . . . . .
C41 C 0.4940(5) 0.7892(3) 0.3519(3) 0.0630(15) Uani 1 1 d . . . . .
C42 C 0.5203(5) 0.8513(4) 0.3736(3) 0.0749(17) Uani 1 1 d . . . . .
H42 H 0.6017 0.8580 0.3723 0.090 Uiso 1 1 calc R U . . .
C43 C 0.4329(6) 0.9029(4) 0.3969(3) 0.0739(16) Uani 1 1 d . . . . .
C44 C 0.3138(5) 0.8911(3) 0.3985(3) 0.0675(15) Uani 1 1 d . . . . .
H44 H 0.2526 0.9251 0.4143 0.081 Uiso 1 1 calc R U . . .
C45 C 0.2802(4) 0.8302(3) 0.3776(3) 0.0558(14) Uani 1 1 d . . . . .
C46 C 0.1484(4) 0.8258(3) 0.3795(3) 0.0686(16) Uani 1 1 d . . . . .
H46A H 0.1142 0.7815 0.4232 0.103 Uiso 1 1 calc R U . . .
H46B H 0.1394 0.8168 0.3357 0.103 Uiso 1 1 calc R U . . .
H46C H 0.1063 0.8763 0.3808 0.103 Uiso 1 1 calc R U . . .
C47 C 0.5975(5) 0.7341(4) 0.3315(3) 0.0812(18) Uani 1 1 d . . . . .
H47A H 0.6375 0.7599 0.2805 0.122 Uiso 1 1 calc R U . . .
H47B H 0.5661 0.6832 0.3375 0.122 Uiso 1 1 calc R U . . .
H47C H 0.6549 0.7241 0.3634 0.122 Uiso 1 1 calc R U . . .
C48 C 0.4651(6) 0.9677(4) 0.4225(4) 0.111(2) Uani 1 1 d . . . . .
H48A H 0.4269 0.9565 0.4740 0.166 Uiso 1 1 calc R U . . .
H48B H 0.4367 1.0206 0.3927 0.166 Uiso 1 1 calc R U . . .
H48C H 0.5523 0.9671 0.4171 0.166 Uiso 1 1 calc R U . . .
C51 C -0.0062(5) 0.2276(4) 0.2410(3) 0.0740(17) Uani 1 1 d D . . . .
C52 C -0.0969(5) 0.1739(4) 0.2814(4) 0.0745(17) Uani 1 1 d . . . . .
O2 O 0.1514(5) 0.0486(4) 0.3202(3) 0.108(2) Uani 0.7 1 d . U P A 1
C49 C 0.0849(7) 0.0950(5) 0.2824(4) 0.0659(16) Uani 0.7 1 d . U P A 1
C50 C 0.1077(7) 0.1777(4) 0.2264(4) 0.0576(16) Uani 0.7 1 d . U P A 1
C53 C -0.0538(7) 0.0824(5) 0.2960(4) 0.0601(16) Uani 0.7 1 d . U P A 1
C54 C -0.0971(15) 0.0162(11) 0.3661(9) 0.079(2) Uani 0.7 1 d . U P A 1
C55 C -0.1088(8) 0.0128(6) 0.4371(7) 0.079(2) Uani 0.7 1 d . U P A 1
H55 H -0.0937 0.0576 0.4478 0.095 Uiso 0.7 1 calc R U P A 1
C56 C -0.1465(8) -0.0647(6) 0.4961(6) 0.083(2) Uani 0.7 1 d . U P A 1
H56 H -0.1552 -0.0695 0.5456 0.100 Uiso 0.7 1 calc R U P A 1
C57 C -0.1659(12) -0.1208(9) 0.4827(8) 0.081(3) Uani 0.7 1 d . U P A 1
H57 H -0.1871 -0.1678 0.5240 0.098 Uiso 0.7 1 calc R U P A 1
C58 C -0.1623(12) -0.1274(9) 0.4177(7) 0.079(2) Uani 0.7 1 d . U P A 1
H58 H -0.1818 -0.1751 0.4133 0.094 Uiso 0.7 1 calc R U P A 1
C59 C -0.1249(10) -0.0535(7) 0.3524(7) 0.079(2) Uani 0.7 1 d . U P A 1
C60 C -0.1056(9) -0.0334(7) 0.2749(7) 0.0844(18) Uani 0.7 1 d . U P A 1
C61 C -0.1158(11) -0.0767(8) 0.2294(7) 0.100(2) Uani 0.7 1 d . U P A 1
H61 H -0.1388 -0.1308 0.2506 0.120 Uiso 0.7 1 calc R U P A 1
C62 C -0.0922(11) -0.0395(8) 0.1557(8) 0.107(2) Uani 0.7 1 d . U P A 1
H62 H -0.1054 -0.0684 0.1271 0.128 Uiso 0.7 1 calc R U P A 1
C63 C -0.0496(10) 0.0385(7) 0.1183(7) 0.102(2) Uani 0.7 1 d . U P A 1
H63 H -0.0291 0.0596 0.0664 0.123 Uiso 0.7 1 calc R U P A 1
C64 C -0.0387(8) 0.0834(6) 0.1598(6) 0.091(2) Uani 0.7 1 d . U P A 1
H64 H -0.0140 0.1370 0.1366 0.109 Uiso 0.7 1 calc R U P A 1
C65 C -0.065(2) 0.0480(8) 0.2377(10) 0.085(2) Uani 0.7 1 d . U P A 1
C66 C 0.208(2) 0.1969(14) 0.1695(12) 0.0594(18) Uani 0.7 1 d . U P A 1
C67 C 0.3253(8) 0.1524(5) 0.1609(5) 0.0588(14) Uani 0.7 1 d . U P A 1
C68 C 0.3731(10) 0.0789(7) 0.2038(6) 0.0660(18) Uani 0.7 1 d . U P A 1
H68 H 0.3270 0.0475 0.2493 0.079 Uiso 0.7 1 calc R U P A 1
C69 C 0.4910(7) 0.0521(6) 0.1785(5) 0.0669(17) Uani 0.7 1 d . U P A 1
H69 H 0.5222 0.0019 0.2069 0.080 Uiso 0.7 1 calc R U P A 1
C70 C 0.5611(7) 0.0975(5) 0.1135(5) 0.0706(17) Uani 0.7 1 d . U P A 1
H70 H 0.6395 0.0783 0.0979 0.085 Uiso 0.7 1 calc R U P A 1
C71 C 0.5182(7) 0.1707(5) 0.0708(5) 0.0719(17) Uani 0.7 1 d . U P A 1
H71 H 0.5674 0.2007 0.0261 0.086 Uiso 0.7 1 calc R U P A 1
C72 C 0.4059(9) 0.2006(6) 0.0920(5) 0.0612(15) Uani 0.7 1 d . U P A 1
C73 C 0.3371(8) 0.2744(6) 0.0583(5) 0.0649(16) Uani 0.7 1 d . U P A 1
C74 C 0.3695(10) 0.3384(8) -0.0061(8) 0.074(2) Uani 0.7 1 d . U P A 1
H74 H 0.4478 0.3372 -0.0345 0.089 Uiso 0.7 1 calc R U P A 1
C75 C 0.2931(9) 0.4044(10) -0.0312(8) 0.078(2) Uani 0.7 1 d . U P A 1
H75 H 0.3200 0.4492 -0.0736 0.094 Uiso 0.7 1 calc R U P A 1
C76 C 0.1772(10) 0.4024(7) 0.0076(6) 0.083(2) Uani 0.7 1 d . U P A 1
H76 H 0.1225 0.4454 -0.0104 0.099 Uiso 0.7 1 calc R U P A 1
C77 C 0.1349(9) 0.3363(6) 0.0758(6) 0.076(2) Uani 0.7 1 d . U P A 1
H77 H 0.0538 0.3349 0.1010 0.091 Uiso 0.7 1 calc R U P A 1
C78 C 0.2189(9) 0.2760(6) 0.1017(5) 0.0641(16) Uani 0.7 1 d . U P A 1
O2' O 0.0161(13) 0.1642(9) 0.0831(8) 0.098(4) Uani 0.3 1 d . U P A 2
C49' C 0.0145(17) 0.1714(11) 0.1449(11) 0.075(2) Uani 0.3 1 d D U P A 2
C50' C -0.0614(16) 0.1279(11) 0.2221(11) 0.072(2) Uani 0.3 1 d D U P A 2
C53' C 0.0786(15) 0.2289(11) 0.1640(8) 0.069(2) Uani 0.3 1 d D U P A 2
C54' C 0.209(9) 0.190(4) 0.175(4) 0.101(4) Uani 0.3 1 d . U P A 2
C55' C 0.221(2) 0.1117(14) 0.2334(14) 0.104(4) Uani 0.3 1 d . U P A 2
H55' H 0.1544 0.0876 0.2701 0.125 Uiso 0.3 1 calc R U P A 2
C56' C 0.344(3) 0.072(2) 0.2320(17) 0.104(4) Uani 0.3 1 d . U P A 2
H56' H 0.3574 0.0251 0.2720 0.125 Uiso 0.3 1 calc R U P A 2
C57' C 0.435(3) 0.1002(17) 0.1766(16) 0.103(4) Uani 0.3 1 d . U P A 2
H57' H 0.5129 0.0750 0.1756 0.124 Uiso 0.3 1 calc R U P A 2
C58' C 0.408(3) 0.1717(17) 0.1180(19) 0.100(4) Uani 0.3 1 d . U P A 2
H58' H 0.4727 0.1896 0.0773 0.120 Uiso 0.3 1 calc R U P A 2
C59' C 0.315(3) 0.2130(17) 0.1130(17) 0.099(3) Uani 0.3 1 d . U P A 2
C60' C 0.273(3) 0.2838(18) 0.0659(19) 0.096(4) Uani 0.3 1 d . U P A 2
C61' C 0.334(3) 0.351(2) -0.006(2) 0.097(4) Uani 0.3 1 d . U P A 2
H61' H 0.4173 0.3518 -0.0248 0.117 Uiso 0.3 1 calc R U P A 2
C62' C 0.254(3) 0.408(2) -0.037(3) 0.098(4) Uani 0.3 1 d . U P A 2
H62' H 0.2861 0.4452 -0.0840 0.118 Uiso 0.3 1 calc R U P A 2
C63' C 0.128(3) 0.4212(18) -0.0093(16) 0.099(4) Uani 0.3 1 d . U P A 2
H63' H 0.0842 0.4694 -0.0306 0.119 Uiso 0.3 1 calc R U P A 2
C64' C 0.082(3) 0.3666(15) 0.0425(15) 0.097(4) Uani 0.3 1 d . U P A 2
H64' H -0.0027 0.3705 0.0563 0.117 Uiso 0.3 1 calc R U P A 2
C65' C 0.141(3) 0.2958(17) 0.0861(16) 0.096(4) Uani 0.3 1 d . U P A 2
C66' C -0.079(5) 0.0465(16) 0.247(3) 0.089(4) Uani 0.3 1 d D U P A 2
C67' C -0.077(2) -0.0170(15) 0.2214(16) 0.090(3) Uani 0.3 1 d . U P A 2
C68' C -0.047(3) -0.0051(16) 0.1269(17) 0.092(4) Uani 0.3 1 d . U P A 2
H68' H -0.0292 0.0435 0.0868 0.111 Uiso 0.3 1 calc R U P A 2
C69' C -0.056(2) -0.0750(14) 0.1228(15) 0.098(4) Uani 0.3 1 d . U P A 2
H69' H -0.0347 -0.0746 0.0741 0.117 Uiso 0.3 1 calc R U P A 2
C70' C -0.0895(19) -0.1521(13) 0.1752(14) 0.101(4) Uani 0.3 1 d . U P A 2
H70' H -0.0998 -0.1953 0.1609 0.121 Uiso 0.3 1 calc R U P A 2
C71' C -0.1067(19) -0.1601(14) 0.2496(14) 0.098(3) Uani 0.3 1 d . U P A 2
H71' H -0.1127 -0.2120 0.2863 0.117 Uiso 0.3 1 calc R U P A 2
C72' C -0.115(2) -0.0918(18) 0.2696(16) 0.090(3) Uani 0.3 1 d . U P A 2
C73' C -0.135(2) -0.0818(17) 0.341(2) 0.086(3) Uani 0.3 1 d . U P A 2
C74' C -0.149(3) -0.135(2) 0.3939(18) 0.084(4) Uani 0.3 1 d . U P A 2
H74' H -0.1540 -0.1846 0.3882 0.101 Uiso 0.3 1 calc R U P A 2
C75' C -0.162(3) -0.141(2) 0.467(2) 0.085(4) Uani 0.3 1 d . U P A 2
H75' H -0.1785 -0.1867 0.5102 0.102 Uiso 0.3 1 calc R U P A 2
C76' C -0.138(2) -0.0331(18) 0.4608(17) 0.089(4) Uani 0.3 1 d . U P A 2
H76' H -0.1390 -0.0142 0.4993 0.106 Uiso 0.3 1 calc R U P A 2
C77' C -0.117(4) 0.011(3) 0.383(2) 0.087(4) Uani 0.3 1 d . U P A 2
H77' H -0.1024 0.0662 0.3706 0.104 Uiso 0.3 1 calc R U P A 2
C78' C -0.114(2) -0.0050(19) 0.3358(17) 0.087(3) Uani 0.3 1 d . U P A 2
C79 C -0.0095(5) 0.3160(4) 0.2322(3) 0.0632(15) Uani 1 1 d . . . . .
C80 C 0.0791(5) 0.3461(4) 0.2537(3) 0.0701(16) Uani 1 1 d . . . . .
C81 C 0.0775(6) 0.4279(5) 0.2439(3) 0.0842(19) Uani 1 1 d . . . . .
H81 H 0.1375 0.4468 0.2585 0.101 Uiso 1 1 calc R U . . .
C82 C -0.0117(7) 0.4825(4) 0.2128(4) 0.086(2) Uani 1 1 d . . . . .
C83 C -0.0989(5) 0.4525(4) 0.1928(3) 0.0761(17) Uani 1 1 d . . . . .
H83 H -0.1606 0.4883 0.1732 0.091 Uiso 1 1 calc R U . . .
C84 C -0.1001(5) 0.3724(4) 0.2002(3) 0.0667(15) Uani 1 1 d . . . . .
C85 C -0.1945(5) 0.3461(4) 0.1700(4) 0.094(2) Uani 1 1 d . . . . .
H85A H -0.2133 0.3903 0.1271 0.141 Uiso 1 1 calc R U . . .
H85B H -0.2675 0.3317 0.2078 0.141 Uiso 1 1 calc R U . . .
H85C H -0.1623 0.2995 0.1561 0.141 Uiso 1 1 calc R U . . .
C86 C 0.1791(5) 0.2902(4) 0.2914(4) 0.095(2) Uani 1 1 d . . . . .
H86A H 0.2483 0.2855 0.2539 0.143 Uiso 1 1 calc R U . . .
H86B H 0.1478 0.2370 0.3207 0.143 Uiso 1 1 calc R U . . .
H86C H 0.2036 0.3132 0.3231 0.143 Uiso 1 1 calc R U . . .
C87 C -0.0134(7) 0.5727(4) 0.2029(5) 0.131(3) Uani 1 1 d . . . . .
H87A H -0.0468 0.6051 0.1598 0.197 Uiso 1 1 calc R U . . .
H87B H 0.0685 0.5884 0.1962 0.197 Uiso 1 1 calc R U . . .
H87C H -0.0630 0.5814 0.2464 0.197 Uiso 1 1 calc R U . . .
C88 C -0.2148(5) 0.1924(3) 0.3227(3) 0.0593(14) Uani 1 1 d . . . . .
C89 C -0.2219(5) 0.2209(3) 0.3807(3) 0.0634(15) Uani 1 1 d . . . . .
C90 C -0.3339(6) 0.2409(3) 0.4183(3) 0.0705(16) Uani 1 1 d . . . . .
H90 H -0.3363 0.2612 0.4561 0.085 Uiso 1 1 calc R U . . .
C91 C -0.4418(5) 0.2318(4) 0.4012(4) 0.0738(17) Uani 1 1 d . . . . .
C92 C -0.4358(5) 0.1996(3) 0.3469(4) 0.0752(17) Uani 1 1 d . . . . .
H92 H -0.5084 0.1911 0.3363 0.090 Uiso 1 1 calc R U . . .
C93 C -0.3235(6) 0.1788(3) 0.3061(4) 0.0752(17) Uani 1 1 d . . . . .
C94 C -0.3267(6) 0.1465(4) 0.2460(4) 0.104(2) Uani 1 1 d . . . . .
H94A H -0.2705 0.1754 0.2013 0.156 Uiso 1 1 calc R U . . .
H94B H -0.4079 0.1543 0.2361 0.156 Uiso 1 1 calc R U . . .
H94C H -0.3036 0.0892 0.2619 0.156 Uiso 1 1 calc R U . . .
C95 C -0.1098(5) 0.2292(3) 0.4071(3) 0.0816(18) Uani 1 1 d . . . . .
H95A H -0.0424 0.1978 0.3893 0.122 Uiso 1 1 calc R U . . .
H95B H -0.1261 0.2095 0.4607 0.122 Uiso 1 1 calc R U . . .
H95C H -0.0897 0.2858 0.3881 0.122 Uiso 1 1 calc R U . . .
C96 C -0.5644(5) 0.2591(4) 0.4385(4) 0.107(2) Uani 1 1 d . . . . .
H96A H -0.5983 0.3047 0.4024 0.160 Uiso 1 1 calc R U . . .
H96B H -0.5533 0.2752 0.4782 0.160 Uiso 1 1 calc R U . . .
H96C H -0.6190 0.2148 0.4584 0.160 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.213(6) . ?
C1 C2 1.520(8) . ?
C1 C5 1.567(7) . ?
C2 C18 1.360(7) . ?
C2 C3 1.448(7) . ?
C3 C4 1.359(7) . ?
C3 C31 1.485(7) . ?
C4 C40 1.475(7) . ?
C4 C5 1.552(7) . ?
C5 C17 1.501(7) . ?
C5 C6 1.510(7) . ?
C6 C7 1.366(7) . ?
C6 C11 1.378(7) . ?
C7 C8 1.365(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.366(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.509(8) . ?
C12 C13 1.363(9) . ?
C12 C17 1.367(8) . ?
C13 C14 1.418(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.404(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.405(8) . ?
C16 H16 0.9300 . ?
C18 C19 1.464(7) . ?
C18 C30 1.487(8) . ?
C19 C24 1.380(8) . ?
C19 C20 1.428(8) . ?
C20 C21 1.327(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.359(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.413(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.471(9) . ?
C25 C26 1.364(9) . ?
C25 C30 1.378(8) . ?
C26 C27 1.371(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.401(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(8) . ?
C29 H29 0.9300 . ?
C31 C36 1.390(7) . ?
C31 C32 1.401(7) . ?
C32 C33 1.402(8) . ?
C32 C38 1.503(7) . ?
C33 C34 1.372(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(8) . ?
C34 C39 1.553(9) . ?
C35 C36 1.389(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.512(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C45 1.403(7) . ?
C40 C41 1.411(7) . ?
C41 C42 1.394(8) . ?
C41 C47 1.499(7) . ?
C42 C43 1.370(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.372(7) . ?
C43 C48 1.514(8) . ?
C44 C45 1.398(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.485(7) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C51 C52 1.370(8) . ?
C51 C50 1.495(9) . ?
C51 C79 1.496(8) . ?
C51 C53' 1.587(14) . ?
C52 C88 1.455(7) . ?
C52 C53 1.562(9) . ?
C52 C50' 1.60(2) . ?
O2 C49 1.199(8) . ?
C49 C50 1.475(10) . ?
C49 C53 1.550(10) . ?
C50 C66 1.37(3) . ?
C53 C54 1.464(16) . ?
C53 C65 1.51(2) . ?
C54 C55 1.35(2) . ?
C54 C59 1.43(2) . ?
C55 C56 1.461(12) . ?
C55 H55 0.9300 . ?
C56 C57 1.167(15) . ?
C56 H56 0.9300 . ?
C57 C58 1.316(16) . ?
C57 H57 0.9300 . ?
C58 C59 1.473(18) . ?
C58 H58 0.9300 . ?
C59 C60 1.403(17) . ?
C60 C65 1.423(18) . ?
C60 C61 1.401(16) . ?
C61 C62 1.329(15) . ?
C61 H61 0.9300 . ?
C62 C63 1.381(15) . ?
C62 H62 0.9300 . ?
C63 C64 1.360(13) . ?
C63 H63 0.9300 . ?
C64 C65 1.399(19) . ?
C64 H64 0.9300 . ?
C66 C67 1.46(3) . ?
C66 C78 1.53(2) . ?
C67 C68 1.381(14) . ?
C67 C72 1.468(13) . ?
C68 C69 1.395(12) . ?
C68 H68 0.9300 . ?
C69 C70 1.354(11) . ?
C69 H69 0.9300 . ?
C70 C71 1.352(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.341(13) . ?
C71 H71 0.9300 . ?
C72 C73 1.441(13) . ?
C73 C74 1.358(15) . ?
C73 C78 1.407(11) . ?
C74 C75 1.363(16) . ?
C74 H74 0.9300 . ?
C75 C76 1.347(16) . ?
C75 H75 0.9300 . ?
C76 C77 1.438(14) . ?
C76 H76 0.9300 . ?
C77 C78 1.363(13) . ?
C77 H77 0.9300 . ?
O2' C49' 1.26(2) . ?
C49' C53' 1.507(16) . ?
C49' C50' 1.52(3) . ?
C50' C66' 1.35(2) . ?
C53' C54' 1.57(9) . ?
C53' C65' 1.61(3) . ?
C54' C55' 1.44(7) . ?
C54' C59' 1.47(9) . ?
C55' C56' 1.47(4) . ?
C55' H55' 0.9300 . ?
C56' C57' 1.30(4) . ?
C56' H56' 0.9300 . ?
C57' C58' 1.41(3) . ?
C57' H57' 0.9300 . ?
C58' C59' 1.21(4) . ?
C58' H58' 0.9300 . ?
C59' C60' 1.36(4) . ?
C60' C65' 1.46(4) . ?
C60' C61' 1.54(5) . ?
C61' C62' 1.33(4) . ?
C61' H61' 0.9300 . ?
C62' C63' 1.43(4) . ?
C62' H62' 0.9300 . ?
C63' C64' 1.17(3) . ?
C63' H63' 0.9300 . ?
C64' C65' 1.41(4) . ?
C64' H64' 0.9300 . ?
C66' C67' 1.38(5) . ?
C66' C78' 1.62(5) . ?
C67' C72' 1.36(4) . ?
C67' C68' 1.75(4) . ?
C68' C69' 1.28(3) . ?
C68' H68' 0.9300 . ?
C69' C70' 1.40(3) . ?
C69' H69' 0.9300 . ?
C70' C71' 1.39(3) . ?
C70' H70' 0.9300 . ?
C71' C72' 1.38(4) . ?
C71' H71' 0.9300 . ?
C72' C73' 1.43(4) . ?
C73' C74' 1.11(4) . ?
C73' C78' 1.36(4) . ?
C74' C75' 1.39(4) . ?
C74' H74' 0.9300 . ?
C75' C76' 1.90(5) . ?
C75' H75' 0.9300 . ?
C76' C77' 1.42(5) . ?
C76' H76' 0.9300 . ?
C77' C78' 1.06(5) . ?
C77' H77' 0.9300 . ?
C79 C80 1.393(7) . ?
C79 C84 1.416(7) . ?
C80 C81 1.377(8) . ?
C80 C86 1.535(8) . ?
C81 C82 1.385(8) . ?
C81 H81 0.9300 . ?
C82 C83 1.361(8) . ?
C82 C87 1.523(9) . ?
C83 C84 1.363(8) . ?
C83 H83 0.9300 . ?
C84 C85 1.519(8) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C89 1.387(7) . ?
C88 C93 1.405(7) . ?
C89 C90 1.383(7) . ?
C89 C95 1.512(7) . ?
C90 C91 1.374(8) . ?
C90 H90 0.9300 . ?
C91 C92 1.367(8) . ?
C91 C96 1.516(8) . ?
C92 C93 1.417(8) . ?
C92 H92 0.9300 . ?
C93 C94 1.496(8) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?

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
O1 C1 C2 130.7(5) . . ?
O1 C1 C5 124.2(5) . . ?
C2 C1 C5 104.9(5) . . ?
C18 C2 C3 130.5(5) . . ?
C18 C2 C1 123.3(5) . . ?
C3 C2 C1 106.1(5) . . ?
C4 C3 C2 110.9(5) . . ?
C4 C3 C31 126.5(5) . . ?
C2 C3 C31 120.9(5) . . ?
C3 C4 C40 126.7(5) . . ?
C3 C4 C5 111.4(5) . . ?
C40 C4 C5 121.4(5) . . ?
C17 C5 C6 100.4(5) . . ?
C17 C5 C4 119.2(4) . . ?
C6 C5 C4 119.1(4) . . ?
C17 C5 C1 104.6(4) . . ?
C6 C5 C1 113.6(4) . . ?
C4 C5 C1 99.5(4) . . ?
C7 C6 C11 119.4(5) . . ?
C7 C6 C5 128.1(5) . . ?
C11 C6 C5 112.4(5) . . ?
C8 C7 C6 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 121.1(7) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 120.4(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 117.8(7) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C6 121.8(6) . . ?
C10 C11 C12 131.3(7) . . ?
C6 C11 C12 106.8(5) . . ?
C13 C12 C17 124.1(8) . . ?
C13 C12 C11 128.7(8) . . ?
C17 C12 C11 107.2(5) . . ?
C12 C13 C14 118.1(9) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C15 C14 C13 118.3(9) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 123.0(8) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 117.3(7) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C12 C17 C16 119.1(6) . . ?
C12 C17 C5 113.0(6) . . ?
C16 C17 C5 127.9(6) . . ?
C2 C18 C19 131.4(5) . . ?
C2 C18 C30 123.1(6) . . ?
C19 C18 C30 105.5(5) . . ?
C24 C19 C20 120.1(6) . . ?
C24 C19 C18 109.4(6) . . ?
C20 C19 C18 129.5(6) . . ?
C21 C20 C19 116.5(7) . . ?
C21 C20 H20 121.8 . . ?
C19 C20 H20 121.8 . . ?
C20 C21 C22 125.5(7) . . ?
C20 C21 H21 117.3 . . ?
C22 C21 H21 117.3 . . ?
C21 C22 C23 118.7(7) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 117.9(8) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C19 C24 C23 121.2(7) . . ?
C19 C24 C25 107.6(6) . . ?
C23 C24 C25 131.1(7) . . ?
C26 C25 C30 121.5(7) . . ?
C26 C25 C24 129.0(7) . . ?
C30 C25 C24 109.3(6) . . ?
C25 C26 C27 118.8(7) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C28 121.9(7) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 118.8(7) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 119.3(6) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C25 C30 C29 119.6(6) . . ?
C25 C30 C18 107.8(6) . . ?
C29 C30 C18 131.7(6) . . ?
C36 C31 C32 119.2(5) . . ?
C36 C31 C3 122.0(5) . . ?
C32 C31 C3 118.8(5) . . ?
C31 C32 C33 118.9(5) . . ?
C31 C32 C38 125.5(5) . . ?
C33 C32 C38 115.5(5) . . ?
C34 C33 C32 122.0(6) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 118.2(6) . . ?
C35 C34 C39 122.3(7) . . ?
C33 C34 C39 119.5(7) . . ?
C34 C35 C36 122.1(6) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C31 119.7(6) . . ?
C35 C36 C37 117.4(5) . . ?
C31 C36 C37 122.9(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 118.3(5) . . ?
C45 C40 C4 120.6(4) . . ?
C41 C40 C4 121.0(5) . . ?
C42 C41 C40 118.9(5) . . ?
C42 C41 C47 118.3(5) . . ?
C40 C41 C47 122.7(5) . . ?
C43 C42 C41 123.6(5) . . ?
C43 C42 H42 118.2 . . ?
C41 C42 H42 118.2 . . ?
C42 C43 C44 116.7(5) . . ?
C42 C43 C48 121.9(6) . . ?
C44 C43 C48 121.3(6) . . ?
C43 C44 C45 123.0(5) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C44 C45 C40 119.5(5) . . ?
C44 C45 C46 117.5(5) . . ?
C40 C45 C46 123.0(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52 C51 C50 107.0(6) . . ?
C52 C51 C79 126.2(5) . . ?
C50 C51 C79 124.7(5) . . ?
C52 C51 C53' 125.0(8) . . ?
C79 C51 C53' 100.9(8) . . ?
C51 C52 C88 126.4(5) . . ?
C51 C52 C53 113.4(5) . . ?
C88 C52 C53 118.8(5) . . ?
C51 C52 C50' 90.1(8) . . ?
C88 C52 C50' 131.4(8) . . ?
O2 C49 C50 129.5(7) . . ?
O2 C49 C53 123.0(7) . . ?
C50 C49 C53 106.7(6) . . ?
C66 C50 C49 124.2(11) . . ?
C66 C50 C51 130.3(10) . . ?
C49 C50 C51 105.0(6) . . ?
C54 C53 C49 112.5(9) . . ?
C54 C53 C52 122.9(9) . . ?
C49 C53 C52 96.8(5) . . ?
C54 C53 C65 102.7(11) . . ?
C49 C53 C65 104.3(10) . . ?
C52 C53 C65 116.4(8) . . ?
C55 C54 C59 119.7(12) . . ?
C55 C54 C53 129.3(15) . . ?
C59 C54 C53 111.0(14) . . ?
C54 C55 C56 116.6(11) . . ?
C54 C55 H55 121.7 . . ?
C56 C55 H55 121.7 . . ?
C57 C56 C55 121.7(13) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C58 129.6(15) . . ?
C56 C57 H57 115.2 . . ?
C58 C57 H57 115.2 . . ?
C57 C58 C59 114.8(12) . . ?
C57 C58 H58 122.6 . . ?
C59 C58 H58 122.6 . . ?
C60 C59 C54 107.8(12) . . ?
C60 C59 C58 134.6(12) . . ?
C54 C59 C58 117.5(12) . . ?
C65 C60 C61 116.6(14) . . ?
C65 C60 C59 110.0(12) . . ?
C61 C60 C59 133.4(14) . . ?
C62 C61 C60 119.3(14) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.4 . . ?
C61 C62 C63 125.2(13) . . ?
C61 C62 H62 117.3 . . ?
C63 C62 H62 117.4 . . ?
C64 C63 C62 117.8(11) . . ?
C64 C63 H63 121.2 . . ?
C62 C63 H63 121.0 . . ?
C63 C64 C65 119.3(11) . . ?
C63 C64 H64 120.5 . . ?
C65 C64 H64 120.1 . . ?
C60 C65 C64 121.7(15) . . ?
C60 C65 C53 108.4(13) . . ?
C64 C65 C53 129.9(12) . . ?
C50 C66 C67 129.8(16) . . ?
C50 C66 C78 124.4(18) . . ?
C67 C66 C78 105.7(15) . . ?
C68 C67 C66 133.7(11) . . ?
C68 C67 C72 117.2(9) . . ?
C66 C67 C72 109.1(11) . . ?
C67 C68 C69 119.4(9) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C70 C69 C68 121.4(10) . . ?
C70 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C71 C70 C69 120.7(8) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.7 . . ?
C72 C71 C70 121.2(8) . . ?
C72 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C71 C72 C73 133.2(8) . . ?
C71 C72 C67 120.0(8) . . ?
C73 C72 C67 106.7(8) . . ?
C74 C73 C78 118.7(8) . . ?
C74 C73 C72 130.0(8) . . ?
C78 C73 C72 111.3(7) . . ?
C73 C74 C75 123.3(10) . . ?
C73 C74 H74 118.4 . . ?
C75 C74 H74 118.4 . . ?
C76 C75 C74 117.6(13) . . ?
C76 C75 H75 121.2 . . ?
C74 C75 H75 121.2 . . ?
C75 C76 C77 122.5(9) . . ?
C75 C76 H76 118.7 . . ?
C77 C76 H76 118.7 . . ?
C78 C77 C76 117.0(9) . . ?
C78 C77 H77 121.5 . . ?
C76 C77 H77 121.5 . . ?
C77 C78 C73 120.4(9) . . ?
C77 C78 C66 131.9(13) . . ?
C73 C78 C66 107.1(12) . . ?
O2' C49' C53' 131.1(17) . . ?
O2' C49' C50' 129.9(17) . . ?
C53' C49' C50' 98.9(15) . . ?
C66' C50' C49' 121(3) . . ?
C66' C50' C52 118(2) . . ?
C49' C50' C52 119.4(14) . . ?
C49' C53' C54' 108(3) . . ?
C49' C53' C51 101.3(12) . . ?
C54' C53' C51 111(3) . . ?
C49' C53' C65' 107.0(16) . . ?
C54' C53' C65' 89(3) . . ?
C51 C53' C65' 138.1(16) . . ?
C55' C54' C59' 116(6) . . ?
C55' C54' C53' 120(6) . . ?
C59' C54' C53' 120(5) . . ?
C54' C55' C56' 117(5) . . ?
C54' C55' H55' 121.6 . . ?
C56' C55' H55' 121.7 . . ?
C57' C56' C55' 122(3) . . ?
C57' C56' H56' 119.0 . . ?
C55' C56' H56' 119.0 . . ?
C56' C57' C58' 116(3) . . ?
C56' C57' H57' 122.1 . . ?
C58' C57' H57' 122.1 . . ?
C59' C58' C57' 130(4) . . ?
C59' C58' H58' 115.2 . . ?
C57' C58' H58' 115.2 . . ?
C58' C59' C60' 139(4) . . ?
C58' C59' C54' 119(4) . . ?
C60' C59' C54' 102(4) . . ?
C59' C60' C65' 112(3) . . ?
C59' C60' C61' 134(3) . . ?
C65' C60' C61' 114(2) . . ?
C62' C61' C60' 113(3) . . ?
C62' C61' H61' 123.3 . . ?
C60' C61' H61' 123.4 . . ?
C61' C62' C63' 129(4) . . ?
C61' C62' H62' 115.3 . . ?
C63' C62' H62' 115.3 . . ?
C64' C63' C62' 115(3) . . ?
C64' C63' H63' 122.4 . . ?
C62' C63' H63' 122.3 . . ?
C63' C64' C65' 128(3) . . ?
C63' C64' H64' 116.3 . . ?
C65' C64' H64' 116.2 . . ?
C64' C65' C60' 119(3) . . ?
C64' C65' C53' 126(3) . . ?
C60' C65' C53' 114(3) . . ?
C50' C66' C67' 141(4) . . ?
C50' C66' C78' 120(4) . . ?
C67' C66' C78' 98(2) . . ?
C72' C67' C66' 120(3) . . ?
C72' C67' C68' 115(3) . . ?
C66' C67' C68' 124(3) . . ?
C69' C68' C67' 108(2) . . ?
C69' C68' H68' 126.1 . . ?
C67' C68' H68' 126.2 . . ?
C68' C69' C70' 134(3) . . ?
C68' C69' H69' 112.8 . . ?
C70' C69' H69' 112.8 . . ?
C71' C70' C69' 116(2) . . ?
C71' C70' H70' 121.9 . . ?
C69' C70' H70' 122.0 . . ?
C72' C71' C70' 121(2) . . ?
C72' C71' H71' 119.7 . . ?
C70' C71' H71' 119.7 . . ?
C67' C72' C71' 124(3) . . ?
C67' C72' C73' 102(3) . . ?
C71' C72' C73' 132(2) . . ?
C74' C73' C78' 124(4) . . ?
C74' C73' C72' 122(3) . . ?
C78' C73' C72' 114(3) . . ?
C73' C74' C75' 132(4) . . ?
C73' C74' H74' 114.1 . . ?
C75' C74' H74' 114.1 . . ?
C74' C75' C76' 104(3) . . ?
C74' C75' H75' 127.7 . . ?
C76' C75' H75' 127.8 . . ?
C77' C76' C75' 103(3) . . ?
C77' C76' H76' 128.5 . . ?
C75' C76' H76' 128.4 . . ?
C78' C77' C76' 133(5) . . ?
C78' C77' H77' 113.3 . . ?
C76' C77' H77' 113.2 . . ?
C77' C78' C73' 123(4) . . ?
C77' C78' C66' 131(4) . . ?
C73' C78' C66' 105(3) . . ?
C80 C79 C84 117.6(6) . . ?
C80 C79 C51 120.7(5) . . ?
C84 C79 C51 121.6(5) . . ?
C81 C80 C79 120.6(6) . . ?
C81 C80 C86 117.3(6) . . ?
C79 C80 C86 122.1(6) . . ?
C80 C81 C82 121.4(6) . . ?
C80 C81 H81 119.3 . . ?
C82 C81 H81 119.3 . . ?
C83 C82 C81 117.7(6) . . ?
C83 C82 C87 121.4(7) . . ?
C81 C82 C87 121.0(7) . . ?
C82 C83 C84 123.1(6) . . ?
C82 C83 H83 118.4 . . ?
C84 C83 H83 118.4 . . ?
C83 C84 C79 119.6(6) . . ?
C83 C84 C85 119.3(5) . . ?
C79 C84 C85 121.1(6) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C80 C86 H86A 109.5 . . ?
C80 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C80 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 119.0(5) . . ?
C89 C88 C52 120.8(5) . . ?
C93 C88 C52 120.2(6) . . ?
C90 C89 C88 120.7(5) . . ?
C90 C89 C95 116.9(6) . . ?
C88 C89 C95 122.3(5) . . ?
C91 C90 C89 121.7(6) . . ?
C91 C90 H90 119.2 . . ?
C89 C90 H90 119.2 . . ?
C92 C91 C90 117.9(6) . . ?
C92 C91 C96 120.2(6) . . ?
C90 C91 C96 121.9(7) . . ?
C91 C92 C93 122.8(6) . . ?
C91 C92 H92 118.6 . . ?
C93 C92 H92 118.6 . . ?
C88 C93 C92 117.8(6) . . ?
C88 C93 C94 123.5(6) . . ?
C92 C93 C94 118.7(6) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C89 C95 H95A 109.5 . . ?
C89 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C89 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C18 22.6(9) . . . . ?
C5 C1 C2 C18 -152.8(5) . . . . ?
O1 C1 C2 C3 -160.3(6) . . . . ?
C5 C1 C2 C3 24.3(5) . . . . ?
C18 C2 C3 C4 164.4(5) . . . . ?
C1 C2 C3 C4 -12.4(6) . . . . ?
C18 C2 C3 C31 -29.5(8) . . . . ?
C1 C2 C3 C31 153.7(4) . . . . ?
C2 C3 C4 C40 166.9(4) . . . . ?
C31 C3 C4 C40 1.8(8) . . . . ?
C2 C3 C4 C5 -5.2(6) . . . . ?
C31 C3 C4 C5 -170.3(4) . . . . ?
C3 C4 C5 C17 -93.3(6) . . . . ?
C40 C4 C5 C17 94.2(6) . . . . ?
C3 C4 C5 C6 143.4(5) . . . . ?
C40 C4 C5 C6 -29.2(7) . . . . ?
C3 C4 C5 C1 19.5(5) . . . . ?
C40 C4 C5 C1 -153.1(4) . . . . ?
O1 C1 C5 C17 -77.6(6) . . . . ?
C2 C1 C5 C17 98.3(5) . . . . ?
O1 C1 C5 C6 31.0(7) . . . . ?
C2 C1 C5 C6 -153.2(5) . . . . ?
O1 C1 C5 C4 158.7(5) . . . . ?
C2 C1 C5 C4 -25.5(5) . . . . ?
C17 C5 C6 C7 178.2(5) . . . . ?
C4 C5 C6 C7 -49.6(7) . . . . ?
C1 C5 C6 C7 67.1(7) . . . . ?
C17 C5 C6 C11 0.3(5) . . . . ?
C4 C5 C6 C11 132.4(5) . . . . ?
C1 C5 C6 C11 -110.8(5) . . . . ?
C11 C6 C7 C8 -0.6(8) . . . . ?
C5 C6 C7 C8 -178.4(5) . . . . ?
C6 C7 C8 C9 0.6(9) . . . . ?
C7 C8 C9 C10 -0.6(11) . . . . ?
C8 C9 C10 C11 0.6(11) . . . . ?
C9 C10 C11 C6 -0.6(10) . . . . ?
C9 C10 C11 C12 176.6(6) . . . . ?
C7 C6 C11 C10 0.6(9) . . . . ?
C5 C6 C11 C10 178.7(5) . . . . ?
C7 C6 C11 C12 -177.2(5) . . . . ?
C5 C6 C11 C12 0.9(6) . . . . ?
C10 C11 C12 C13 1.5(10) . . . . ?
C6 C11 C12 C13 179.0(6) . . . . ?
C10 C11 C12 C17 -179.4(6) . . . . ?
C6 C11 C12 C17 -1.9(6) . . . . ?
C17 C12 C13 C14 0.8(10) . . . . ?
C11 C12 C13 C14 179.8(6) . . . . ?
C12 C13 C14 C15 -0.7(11) . . . . ?
C13 C14 C15 C16 0.5(12) . . . . ?
C14 C15 C16 C17 -0.4(10) . . . . ?
C13 C12 C17 C16 -0.7(9) . . . . ?
C11 C12 C17 C16 -179.8(5) . . . . ?
C13 C12 C17 C5 -178.7(5) . . . . ?
C11 C12 C17 C5 2.2(6) . . . . ?
C15 C16 C17 C12 0.4(8) . . . . ?
C15 C16 C17 C5 178.1(5) . . . . ?
C6 C5 C17 C12 -1.6(6) . . . . ?
C4 C5 C17 C12 -133.7(5) . . . . ?
C1 C5 C17 C12 116.4(5) . . . . ?
C6 C5 C17 C16 -179.3(5) . . . . ?
C4 C5 C17 C16 48.6(8) . . . . ?
C1 C5 C17 C16 -61.4(7) . . . . ?
C3 C2 C18 C19 146.9(6) . . . . ?
C1 C2 C18 C19 -36.8(9) . . . . ?
C3 C2 C18 C30 -32.8(9) . . . . ?
C1 C2 C18 C30 143.6(5) . . . . ?
C2 C18 C19 C24 -176.5(6) . . . . ?
C30 C18 C19 C24 3.2(6) . . . . ?
C2 C18 C19 C20 -8.7(10) . . . . ?
C30 C18 C19 C20 171.0(6) . . . . ?
C24 C19 C20 C21 -4.2(8) . . . . ?
C18 C19 C20 C21 -170.9(5) . . . . ?
C19 C20 C21 C22 1.7(10) . . . . ?
C20 C21 C22 C23 0.2(11) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C20 C19 C24 C23 5.0(9) . . . . ?
C18 C19 C24 C23 174.2(5) . . . . ?
C20 C19 C24 C25 -174.7(5) . . . . ?
C18 C19 C24 C25 -5.5(6) . . . . ?
C22 C23 C24 C19 -3.1(10) . . . . ?
C22 C23 C24 C25 176.5(6) . . . . ?
C19 C24 C25 C26 -171.1(7) . . . . ?
C23 C24 C25 C26 9.3(12) . . . . ?
C19 C24 C25 C30 5.9(7) . . . . ?
C23 C24 C25 C30 -173.7(6) . . . . ?
C30 C25 C26 C27 -2.9(11) . . . . ?
C24 C25 C26 C27 173.8(7) . . . . ?
C25 C26 C27 C28 1.0(13) . . . . ?
C26 C27 C28 C29 0.3(13) . . . . ?
C27 C28 C29 C30 0.2(11) . . . . ?
C26 C25 C30 C29 3.4(10) . . . . ?
C24 C25 C30 C29 -173.9(6) . . . . ?
C26 C25 C30 C18 173.4(6) . . . . ?
C24 C25 C30 C18 -3.8(7) . . . . ?
C28 C29 C30 C25 -1.9(10) . . . . ?
C28 C29 C30 C18 -169.2(6) . . . . ?
C2 C18 C30 C25 -179.8(5) . . . . ?
C19 C18 C30 C25 0.5(6) . . . . ?
C2 C18 C30 C29 -11.3(10) . . . . ?
C19 C18 C30 C29 168.9(6) . . . . ?
C4 C3 C31 C36 -63.7(7) . . . . ?
C2 C3 C31 C36 132.5(5) . . . . ?
C4 C3 C31 C32 114.7(6) . . . . ?
C2 C3 C31 C32 -49.0(7) . . . . ?
C36 C31 C32 C33 1.1(8) . . . . ?
C3 C31 C32 C33 -177.4(5) . . . . ?
C36 C31 C32 C38 177.5(5) . . . . ?
C3 C31 C32 C38 -1.0(8) . . . . ?
C31 C32 C33 C34 -1.9(9) . . . . ?
C38 C32 C33 C34 -178.7(6) . . . . ?
C32 C33 C34 C35 2.1(10) . . . . ?
C32 C33 C34 C39 -179.7(6) . . . . ?
C33 C34 C35 C36 -1.6(10) . . . . ?
C39 C34 C35 C36 -179.7(6) . . . . ?
C34 C35 C36 C31 0.9(9) . . . . ?
C34 C35 C36 C37 -179.1(6) . . . . ?
C32 C31 C36 C35 -0.6(8) . . . . ?
C3 C31 C36 C35 177.9(5) . . . . ?
C32 C31 C36 C37 179.3(5) . . . . ?
C3 C31 C36 C37 -2.2(8) . . . . ?
C3 C4 C40 C45 117.7(5) . . . . ?
C5 C4 C40 C45 -71.0(6) . . . . ?
C3 C4 C40 C41 -62.0(7) . . . . ?
C5 C4 C40 C41 109.4(5) . . . . ?
C45 C40 C41 C42 -0.6(7) . . . . ?
C4 C40 C41 C42 179.0(5) . . . . ?
C45 C40 C41 C47 176.2(5) . . . . ?
C4 C40 C41 C47 -4.1(7) . . . . ?
C40 C41 C42 C43 0.1(9) . . . . ?
C47 C41 C42 C43 -176.8(5) . . . . ?
C41 C42 C43 C44 0.3(9) . . . . ?
C41 C42 C43 C48 177.9(6) . . . . ?
C42 C43 C44 C45 -0.3(8) . . . . ?
C48 C43 C44 C45 -177.9(6) . . . . ?
C43 C44 C45 C40 -0.2(8) . . . . ?
C43 C44 C45 C46 -177.9(5) . . . . ?
C41 C40 C45 C44 0.6(7) . . . . ?
C4 C40 C45 C44 -179.0(5) . . . . ?
C41 C40 C45 C46 178.2(5) . . . . ?
C4 C40 C45 C46 -1.4(7) . . . . ?
C50 C51 C52 C88 164.9(6) . . . . ?
C79 C51 C52 C88 0.9(10) . . . . ?
C53' C51 C52 C88 -142.1(10) . . . . ?
C50 C51 C52 C53 -1.6(7) . . . . ?
C79 C51 C52 C53 -165.6(6) . . . . ?
C53' C51 C52 C53 51.4(11) . . . . ?
C50 C51 C52 C50' -49.8(8) . . . . ?
C79 C51 C52 C50' 146.2(8) . . . . ?
C53' C51 C52 C50' 3.2(12) . . . . ?
O2 C49 C50 C66 50.3(18) . . . . ?
C53 C49 C50 C66 -140.2(15) . . . . ?
O2 C49 C50 C51 -136.7(9) . . . . ?
C53 C49 C50 C51 32.9(8) . . . . ?
C52 C51 C50 C66 153.2(16) . . . . ?
C79 C51 C50 C66 -42.5(17) . . . . ?
C53' C51 C50 C66 31.5(17) . . . . ?
C52 C51 C50 C49 -19.3(7) . . . . ?
C79 C51 C50 C49 145.0(6) . . . . ?
C53' C51 C50 C49 -141.0(11) . . . . ?
O2 C49 C53 C54 9.2(14) . . . . ?
C50 C49 C53 C54 -161.1(10) . . . . ?
O2 C49 C53 C52 139.1(9) . . . . ?
C50 C49 C53 C52 -31.2(7) . . . . ?
O2 C49 C53 C65 -101.4(11) . . . . ?
C50 C49 C53 C65 88.3(9) . . . . ?
C51 C52 C53 C54 142.7(11) . . . . ?
C88 C52 C53 C54 -24.9(13) . . . . ?
C50' C52 C53 C54 -146.8(15) . . . . ?
C51 C52 C53 C49 20.3(7) . . . . ?
C88 C52 C53 C49 -147.4(6) . . . . ?
C50' C52 C53 C49 90.7(10) . . . . ?
C51 C52 C53 C65 -89.4(12) . . . . ?
C88 C52 C53 C65 102.9(11) . . . . ?
C50' C52 C53 C65 -18.9(14) . . . . ?
C49 C53 C54 C55 69.3(17) . . . . ?
C52 C53 C54 C55 -46(2) . . . . ?
C65 C53 C54 C55 -179.1(16) . . . . ?
C49 C53 C54 C59 -108.4(13) . . . . ?
C52 C53 C54 C59 136.7(10) . . . . ?
C65 C53 C54 C59 3.2(17) . . . . ?
C59 C54 C55 C56 1.9(17) . . . . ?
C53 C54 C55 C56 -175.6(13) . . . . ?
C54 C55 C56 C57 -0.3(16) . . . . ?
C55 C56 C57 C58 -2(2) . . . . ?
C56 C57 C58 C59 2(2) . . . . ?
C55 C54 C59 C60 179.7(12) . . . . ?
C53 C54 C59 C60 -2.3(15) . . . . ?
C55 C54 C59 C58 -1.7(19) . . . . ?
C53 C54 C59 C58 176.2(11) . . . . ?
C57 C58 C59 C60 178.0(11) . . . . ?
C57 C58 C59 C54 0.0(16) . . . . ?
C54 C59 C60 C65 0.3(16) . . . . ?
C58 C59 C60 C65 -177.8(16) . . . . ?
C54 C59 C60 C61 178.8(12) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C65 C60 C61 C62 -2.5(19) . . . . ?
C59 C60 C61 C62 179.1(11) . . . . ?
C60 C61 C62 C63 4.5(18) . . . . ?
C61 C62 C63 C64 -4.8(18) . . . . ?
C62 C63 C64 C65 3(2) . . . . ?
C61 C60 C65 C64 1(3) . . . . ?
C59 C60 C65 C64 179.9(17) . . . . ?
C61 C60 C65 C53 -177.1(11) . . . . ?
C59 C60 C65 C53 1.7(19) . . . . ?
C63 C64 C65 C60 -1(3) . . . . ?
C63 C64 C65 C53 176.3(16) . . . . ?
C54 C53 C65 C60 -2.9(18) . . . . ?
C49 C53 C65 C60 114.7(15) . . . . ?
C52 C53 C65 C60 -140.1(12) . . . . ?
C54 C53 C65 C64 179(2) . . . . ?
C49 C53 C65 C64 -63(2) . . . . ?
C52 C53 C65 C64 42(3) . . . . ?
C49 C50 C66 C67 -18(3) . . . . ?
C51 C50 C66 C67 170.6(16) . . . . ?
C49 C50 C66 C78 165.3(15) . . . . ?
C51 C50 C66 C78 -6(3) . . . . ?
C50 C66 C67 C68 1(4) . . . . ?
C78 C66 C67 C68 178.3(11) . . . . ?
C50 C66 C67 C72 -177(2) . . . . ?
C78 C66 C67 C72 0.3(19) . . . . ?
C66 C67 C68 C69 178.8(16) . . . . ?
C72 C67 C68 C69 -3.3(14) . . . . ?
C67 C68 C69 C70 1.7(15) . . . . ?
C68 C69 C70 C71 -0.2(13) . . . . ?
C69 C70 C71 C72 0.6(13) . . . . ?
C70 C71 C72 C73 -179.1(10) . . . . ?
C70 C71 C72 C67 -2.5(13) . . . . ?
C68 C67 C72 C71 3.8(13) . . . . ?
C66 C67 C72 C71 -177.8(13) . . . . ?
C68 C67 C72 C73 -178.8(9) . . . . ?
C66 C67 C72 C73 -0.4(15) . . . . ?
C71 C72 C73 C74 -2(2) . . . . ?
C67 C72 C73 C74 -179.3(12) . . . . ?
C71 C72 C73 C78 177.3(10) . . . . ?
C67 C72 C73 C78 0.3(10) . . . . ?
C78 C73 C74 C75 -0.2(18) . . . . ?
C72 C73 C74 C75 179.4(12) . . . . ?
C73 C74 C75 C76 -5(2) . . . . ?
C74 C75 C76 C77 3.8(18) . . . . ?
C75 C76 C77 C78 2.3(18) . . . . ?
C76 C77 C78 C73 -7.5(15) . . . . ?
C76 C77 C78 C66 -178.3(16) . . . . ?
C74 C73 C78 C77 6.7(15) . . . . ?
C72 C73 C78 C77 -173.0(10) . . . . ?
C74 C73 C78 C66 179.5(15) . . . . ?
C72 C73 C78 C66 -0.2(14) . . . . ?
C50 C66 C78 C77 -11(3) . . . . ?
C67 C66 C78 C77 171.6(11) . . . . ?
C50 C66 C78 C73 177.2(18) . . . . ?
C67 C66 C78 C73 -0.1(19) . . . . ?
O2' C49' C50' C66' 43(4) . . . . ?
C53' C49' C50' C66' -141(3) . . . . ?
O2' C49' C50' C52 -150.6(18) . . . . ?
C53' C49' C50' C52 25.4(19) . . . . ?
C51 C52 C50' C66' 149(3) . . . . ?
C88 C52 C50' C66' -69(3) . . . . ?
C53 C52 C50' C66' 29(3) . . . . ?
C51 C52 C50' C49' -18.1(15) . . . . ?
C88 C52 C50' C49' 124.3(13) . . . . ?
C53 C52 C50' C49' -138.2(18) . . . . ?
O2' C49' C53' C54' -86(4) . . . . ?
C50' C49' C53' C54' 98(3) . . . . ?
O2' C49' C53' C51 157.6(19) . . . . ?
C50' C49' C53' C51 -18.4(15) . . . . ?
O2' C49' C53' C65' 9(3) . . . . ?
C50' C49' C53' C65' -167.1(18) . . . . ?
C52 C51 C53' C49' 10.9(16) . . . . ?
C50 C51 C53' C49' 94.2(13) . . . . ?
C79 C51 C53' C49' -139.4(11) . . . . ?
C52 C51 C53' C54' -103(3) . . . . ?
C50 C51 C53' C54' -20(3) . . . . ?
C79 C51 C53' C54' 107(3) . . . . ?
C52 C51 C53' C65' 143(2) . . . . ?
C50 C51 C53' C65' -134(3) . . . . ?
C79 C51 C53' C65' -7(3) . . . . ?
C49' C53' C54' C55' -62(7) . . . . ?
C51 C53' C54' C55' 48(7) . . . . ?
C65' C53' C54' C55' -169(6) . . . . ?
C49' C53' C54' C59' 95(6) . . . . ?
C51 C53' C54' C59' -155(5) . . . . ?
C65' C53' C54' C59' -12(6) . . . . ?
C59' C54' C55' C56' 12(8) . . . . ?
C53' C54' C55' C56' 169(4) . . . . ?
C54' C55' C56' C57' -8(6) . . . . ?
C55' C56' C57' C58' 0(5) . . . . ?
C56' C57' C58' C59' 4(5) . . . . ?
C57' C58' C59' C60' 175(3) . . . . ?
C57' C58' C59' C54' 1(7) . . . . ?
C55' C54' C59' C58' -8(8) . . . . ?
C53' C54' C59' C58' -166(4) . . . . ?
C55' C54' C59' C60' 175(5) . . . . ?
C53' C54' C59' C60' 18(7) . . . . ?
C58' C59' C60' C65' 172(4) . . . . ?
C54' C59' C60' C65' -13(5) . . . . ?
C58' C59' C60' C61' -5(7) . . . . ?
C54' C59' C60' C61' 170(5) . . . . ?
C59' C60' C61' C62' 176(4) . . . . ?
C65' C60' C61' C62' -1(5) . . . . ?
C60' C61' C62' C63' 9(6) . . . . ?
C61' C62' C63' C64' -14(6) . . . . ?
C62' C63' C64' C65' 10(5) . . . . ?
C63' C64' C65' C60' -3(5) . . . . ?
C63' C64' C65' C53' 170(3) . . . . ?
C59' C60' C65' C64' -180(3) . . . . ?
C61' C60' C65' C64' -2(4) . . . . ?
C59' C60' C65' C53' 7(4) . . . . ?
C61' C60' C65' C53' -176(3) . . . . ?
C49' C53' C65' C64' 82(3) . . . . ?
C54' C53' C65' C64' -170(4) . . . . ?
C51 C53' C65' C64' -48(4) . . . . ?
C49' C53' C65' C60' -105(3) . . . . ?
C54' C53' C65' C60' 3(4) . . . . ?
C51 C53' C65' C60' 125(2) . . . . ?
C49' C50' C66' C67' -22(9) . . . . ?
C52 C50' C66' C67' 171(6) . . . . ?
C49' C50' C66' C78' 158(3) . . . . ?
C52 C50' C66' C78' -9(6) . . . . ?
C50' C66' C67' C72' -173(6) . . . . ?
C78' C66' C67' C72' 8(5) . . . . ?
C50' C66' C67' C68' -2(10) . . . . ?
C78' C66' C67' C68' 178(2) . . . . ?
C72' C67' C68' C69' -7(3) . . . . ?
C66' C67' C68' C69' -178(4) . . . . ?
C67' C68' C69' C70' 5(4) . . . . ?
C68' C69' C70' C71' -8(4) . . . . ?
C69' C70' C71' C72' 13(3) . . . . ?
C66' C67' C72' C71' -175(4) . . . . ?
C68' C67' C72' C71' 14(3) . . . . ?
C66' C67' C72' C73' -7(4) . . . . ?
C68' C67' C72' C73' -178(2) . . . . ?
C70' C71' C72' C67' -18(4) . . . . ?
C70' C71' C72' C73' 178(3) . . . . ?
C67' C72' C73' C74' -168(3) . . . . ?
C71' C72' C73' C74' -1(5) . . . . ?
C67' C72' C73' C78' 2(3) . . . . ?
C71' C72' C73' C78' 168(3) . . . . ?
C78' C73' C74' C75' 6(6) . . . . ?
C72' C73' C74' C75' 175(3) . . . . ?
C73' C74' C75' C76' -4(5) . . . . ?
C74' C75' C76' C77' 0(3) . . . . ?
C75' C76' C77' C78' 1(6) . . . . ?
C76' C77' C78' C73' 1(7) . . . . ?
C76' C77' C78' C66' -174(4) . . . . ?
C74' C73' C78' C77' -5(5) . . . . ?
C72' C73' C78' C77' -174(4) . . . . ?
C74' C73' C78' C66' 172(4) . . . . ?
C72' C73' C78' C66' 2(3) . . . . ?
C50' C66' C78' C77' -9(8) . . . . ?
C67' C66' C78' C77' 170(4) . . . . ?
C50' C66' C78' C73' 175(4) . . . . ?
C67' C66' C78' C73' -5(4) . . . . ?
C52 C51 C79 C80 121.7(7) . . . . ?
C50 C51 C79 C80 -39.5(8) . . . . ?
C53' C51 C79 C80 -88.4(8) . . . . ?
C52 C51 C79 C84 -59.8(8) . . . . ?
C50 C51 C79 C84 138.9(6) . . . . ?
C53' C51 C79 C84 90.0(8) . . . . ?
C84 C79 C80 C81 0.0(8) . . . . ?
C51 C79 C80 C81 178.5(5) . . . . ?
C84 C79 C80 C86 177.9(5) . . . . ?
C51 C79 C80 C86 -3.7(8) . . . . ?
C79 C80 C81 C82 0.2(9) . . . . ?
C86 C80 C81 C82 -177.8(6) . . . . ?
C80 C81 C82 C83 0.7(9) . . . . ?
C80 C81 C82 C87 179.4(6) . . . . ?
C81 C82 C83 C84 -1.8(9) . . . . ?
C87 C82 C83 C84 179.5(6) . . . . ?
C82 C83 C84 C79 2.0(9) . . . . ?
C82 C83 C84 C85 -174.6(6) . . . . ?
C80 C79 C84 C83 -1.1(8) . . . . ?
C51 C79 C84 C83 -179.5(5) . . . . ?
C80 C79 C84 C85 175.5(5) . . . . ?
C51 C79 C84 C85 -3.0(8) . . . . ?
C51 C52 C88 C89 -60.3(8) . . . . ?
C53 C52 C88 C89 105.6(6) . . . . ?
C50' C52 C88 C89 169.0(10) . . . . ?
C51 C52 C88 C93 121.9(7) . . . . ?
C53 C52 C88 C93 -72.2(7) . . . . ?
C50' C52 C88 C93 -8.7(12) . . . . ?
C93 C88 C89 C90 -4.4(7) . . . . ?
C52 C88 C89 C90 177.9(5) . . . . ?
C93 C88 C89 C95 173.9(5) . . . . ?
C52 C88 C89 C95 -3.9(8) . . . . ?
C88 C89 C90 C91 1.5(8) . . . . ?
C95 C89 C90 C91 -176.8(5) . . . . ?
C89 C90 C91 C92 1.9(8) . . . . ?
C89 C90 C91 C96 -175.7(5) . . . . ?
C90 C91 C92 C93 -2.6(8) . . . . ?
C96 C91 C92 C93 175.1(5) . . . . ?
C89 C88 C93 C92 3.7(7) . . . . ?
C52 C88 C93 C92 -178.6(5) . . . . ?
C89 C88 C93 C94 -178.7(6) . . . . ?
C52 C88 C93 C94 -0.9(8) . . . . ?
C91 C92 C93 C88 -0.2(8) . . . . ?
C91 C92 C93 C94 -178.0(6) . . . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-4



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_d8v18034_0m
_database_code_depnum_ccdc_archive 'CCDC 1975937'
loop_
_audit_author_name
_audit_author_address
'Xinhao Wang'
;Hunan university
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H46'
_chemical_formula_weight         815.01

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.0406(16)
_cell_length_b                   17.1796(17)
_cell_length_c                   21.2035(19)
_cell_angle_alpha                87.747(3)
_cell_angle_beta                 66.860(3)
_cell_angle_gamma                61.993(2)
_cell_volume                     4958.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      4.637
_cell_measurement_theta_max      54.911

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4347
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74625
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.542
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             17409
_reflns_number_gt                9746
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=exp[1.5000(sinθ/λ)²)]/[σ²(Fo²)+(0.1081P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17409
_refine_ls_number_parameters     1162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2134
_refine_ls_wR_factor_gt          0.1811
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 920 213 ' '
2 -0.055 0.410 0.923 33 3 ' '
3 0.055 0.590 0.077 33 3 ' '
4 0.500 0.000 1.000 14 2 ' '
5 0.496 0.012 0.793 8 0 ' '
6 0.504 0.988 0.207 8 0 ' '
_platon_squeeze_details          
;
;


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 0.3298(2) 0.95373(19) 0.78886(15) 0.0324(7) Uani 1 1 d . . . . .
C2 C 0.4185(2) 0.86358(18) 0.77502(15) 0.0329(7) Uani 1 1 d . . . . .
C3 C 0.4931(2) 0.86027(19) 0.71671(14) 0.0322(7) Uani 1 1 d . . . . .
C4 C 0.4572(2) 0.94263(18) 0.68884(15) 0.0325(7) Uani 1 1 d . . . . .
C5 C 0.3586(2) 0.99623(19) 0.72938(15) 0.0335(7) Uani 1 1 d . . . . .
C6 C 0.2984(2) 1.06962(19) 0.70233(15) 0.0346(7) Uani 1 1 d . . . . .
C7 C 0.1974(2) 1.1100(2) 0.73007(16) 0.0383(7) Uani 1 1 d . . . . .
H7 H 0.1645 1.0921 0.7704 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1411(2) 1.1764(2) 0.70124(16) 0.0401(8) Uani 1 1 d . . . . .
C9 C 0.0373(2) 1.2163(2) 0.72834(18) 0.0468(8) Uani 1 1 d . . . . .
H9 H 0.0030 1.1989 0.7682 0.056 Uiso 1 1 calc R U . . .
C10 C -0.0136(3) 1.2797(2) 0.6973(2) 0.0554(10) Uani 1 1 d . . . . .
H10 H -0.0829 1.3056 0.7159 0.066 Uiso 1 1 calc R U . . .
C11 C 0.0345(3) 1.3066(2) 0.6394(2) 0.0571(10) Uani 1 1 d . . . . .
H11 H -0.0026 1.3515 0.6194 0.069 Uiso 1 1 calc R U . . .
C12 C 0.1346(3) 1.2699(2) 0.61029(19) 0.0492(9) Uani 1 1 d . . . . .
H12 H 0.1662 1.2892 0.5704 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1914(2) 1.2021(2) 0.64036(18) 0.0424(8) Uani 1 1 d . . . . .
C14 C 0.2938(2) 1.1595(2) 0.61125(18) 0.0429(8) Uani 1 1 d . . . . .
H14 H 0.3269 1.1760 0.5701 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3486(2) 1.09473(19) 0.63982(15) 0.0344(7) Uani 1 1 d . . . . .
C16 C 0.4566(2) 1.04898(19) 0.60575(15) 0.0348(7) Uani 1 1 d . . . . .
C17 C 0.5090(2) 1.0764(2) 0.55091(16) 0.0418(8) Uani 1 1 d . . . . .
H17 H 0.4734 1.1272 0.5342 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6120(2) 1.0331(2) 0.51858(15) 0.0396(7) Uani 1 1 d . . . . .
C19 C 0.6651(3) 1.0617(2) 0.46208(18) 0.0528(9) Uani 1 1 d . . . . .
H19 H 0.6309 1.1116 0.4440 0.063 Uiso 1 1 calc R U . . .
C20 C 0.7646(3) 1.0178(3) 0.4339(2) 0.0610(10) Uani 1 1 d . . . . .
H20 H 0.7994 1.0381 0.3966 0.073 Uiso 1 1 calc R U . . .
C21 C 0.8175(3) 0.9424(3) 0.4588(2) 0.0633(11) Uani 1 1 d . . . . .
H21 H 0.8872 0.9118 0.4378 0.076 Uiso 1 1 calc R U . . .
C22 C 0.7689(3) 0.9138(2) 0.5127(2) 0.0582(10) Uani 1 1 d . . . . .
H22 H 0.8049 0.8637 0.5297 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6652(2) 0.9573(2) 0.54413(17) 0.0434(8) Uani 1 1 d . . . . .
C24 C 0.6128(2) 0.9280(2) 0.59827(17) 0.0447(8) Uani 1 1 d . . . . .
H24 H 0.6484 0.8767 0.6145 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5113(2) 0.97012(19) 0.62948(15) 0.0344(7) Uani 1 1 d . . . . .
C26 C 0.2480(2) 0.99184(19) 0.85232(15) 0.0327(7) Uani 1 1 d . . . . .
C27 C 0.19665(19) 1.08516(19) 0.89046(15) 0.0330(7) Uani 1 1 d . . . . .
C28 C 0.2064(2) 1.1581(2) 0.87017(16) 0.0358(7) Uani 1 1 d . . . . .
H28 H 0.2444 1.1562 0.8227 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1596(2) 1.23674(19) 0.92019(16) 0.0359(7) Uani 1 1 d . . . . .
C30 C 0.1674(2) 1.3139(2) 0.90090(18) 0.0427(8) Uani 1 1 d . . . . .
H30 H 0.2006 1.3148 0.8531 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1279(2) 1.3868(2) 0.95005(18) 0.0494(9) Uani 1 1 d . . . . .
H31 H 0.1334 1.4381 0.9366 0.059 Uiso 1 1 calc R U . . .
C32 C 0.0788(3) 1.3852(2) 1.02087(19) 0.0541(9) Uani 1 1 d . . . . .
H32 H 0.0532 1.4351 1.0552 0.065 Uiso 1 1 calc R U . . .
C33 C 0.0675(2) 1.3141(2) 1.04101(18) 0.0453(8) Uani 1 1 d . . . . .
H33 H 0.0328 1.3152 1.0889 0.054 Uiso 1 1 calc R U . . .
C34 C 0.1073(2) 1.2380(2) 0.99097(16) 0.0364(7) Uani 1 1 d . . . . .
C35 C 0.0969(2) 1.1622(2) 1.01085(16) 0.0394(8) Uani 1 1 d . . . . .
H35 H 0.0605 1.1627 1.0583 0.047 Uiso 1 1 calc R U . . .
C36 C 0.1395(2) 1.0883(2) 0.96154(15) 0.0353(7) Uani 1 1 d . . . . .
C37 C 0.1418(2) 1.00247(19) 0.96887(15) 0.0340(7) Uani 1 1 d . . . . .
C38 C 0.0914(2) 0.9755(2) 1.02380(15) 0.0367(7) Uani 1 1 d . . . . .
H38 H 0.0473 1.0158 1.0670 0.044 Uiso 1 1 calc R U . . .
C39 C 0.1038(2) 0.8882(2) 1.01748(16) 0.0367(7) Uani 1 1 d . . . . .
C40 C 0.0542(2) 0.8565(2) 1.07321(16) 0.0411(8) Uani 1 1 d . . . . .
H40 H 0.0111 0.8946 1.1174 0.049 Uiso 1 1 calc R U . . .
C41 C 0.0668(2) 0.7729(2) 1.06487(18) 0.0447(8) Uani 1 1 d . . . . .
H41 H 0.0327 0.7532 1.1032 0.054 Uiso 1 1 calc R U . . .
C42 C 0.1299(2) 0.7149(2) 0.99982(18) 0.0464(8) Uani 1 1 d . . . . .
H42 H 0.1387 0.6564 0.9943 0.056 Uiso 1 1 calc R U . . .
C43 C 0.1787(2) 0.7438(2) 0.94446(18) 0.0442(8) Uani 1 1 d . . . . .
H43 H 0.2210 0.7046 0.9007 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1675(2) 0.8303(2) 0.95119(16) 0.0362(7) Uani 1 1 d . . . . .
C45 C 0.2164(2) 0.8608(2) 0.89426(16) 0.0374(7) Uani 1 1 d . . . . .
H45 H 0.2560 0.8235 0.8496 0.045 Uiso 1 1 calc R U . . .
C46 C 0.20738(19) 0.94449(19) 0.90292(15) 0.0321(7) Uani 1 1 d . . . . .
C47 C 0.4319(2) 0.8005(2) 0.82483(15) 0.0346(7) Uani 1 1 d . . . . .
C48 C 0.4324(2) 0.8262(2) 0.88646(15) 0.0357(7) Uani 1 1 d . . . . .
C49 C 0.4442(2) 0.7664(2) 0.93292(17) 0.0422(8) Uani 1 1 d . . . . .
H49 H 0.4445 0.7841 0.9747 0.051 Uiso 1 1 calc R U . . .
C50 C 0.4555(2) 0.6818(2) 0.92060(17) 0.0443(8) Uani 1 1 d . . . . .
C51 C 0.4553(2) 0.6580(2) 0.85941(17) 0.0427(8) Uani 1 1 d . . . . .
H51 H 0.4627 0.6007 0.8501 0.051 Uiso 1 1 calc R U . . .
C52 C 0.4447(2) 0.7141(2) 0.81060(16) 0.0368(7) Uani 1 1 d . . . . .
C53 C 0.4435(3) 0.6829(2) 0.74589(18) 0.0489(8) Uani 1 1 d . . . . .
H53A H 0.5105 0.6523 0.7088 0.073 Uiso 1 1 calc R U . . .
H53B H 0.4019 0.7347 0.7308 0.073 Uiso 1 1 calc R U . . .
H53C H 0.4175 0.6415 0.7558 0.073 Uiso 1 1 calc R U . . .
C54 C 0.4186(2) 0.9164(2) 0.90545(16) 0.0411(8) Uani 1 1 d . . . . .
H54A H 0.4442 0.9380 0.8629 0.062 Uiso 1 1 calc R U . . .
H54B H 0.4541 0.9114 0.9336 0.062 Uiso 1 1 calc R U . . .
H54C H 0.3486 0.9586 0.9323 0.062 Uiso 1 1 calc R U . . .
C55 C 0.4679(3) 0.6179(3) 0.9715(2) 0.0638(11) Uani 1 1 d . . . . .
H55A H 0.4254 0.5920 0.9781 0.096 Uiso 1 1 calc R U . . .
H55B H 0.4498 0.6504 1.0164 0.096 Uiso 1 1 calc R U . . .
H55C H 0.5365 0.5699 0.9532 0.096 Uiso 1 1 calc R U . . .
C56 C 0.5951(2) 0.78050(19) 0.68118(14) 0.0325(7) Uani 1 1 d . . . . .
C57 C 0.6670(2) 0.76216(19) 0.70462(16) 0.0357(7) Uani 1 1 d . . . . .
C58 C 0.7599(2) 0.6882(2) 0.66862(18) 0.0448(8) Uani 1 1 d . . . . .
H58 H 0.8094 0.6760 0.6839 0.054 Uiso 1 1 calc R U . . .
C59 C 0.7831(2) 0.6324(2) 0.61244(19) 0.0469(9) Uani 1 1 d . . . . .
C60 C 0.7118(2) 0.6550(2) 0.58788(18) 0.0469(8) Uani 1 1 d . . . . .
H60 H 0.7276 0.6188 0.5473 0.056 Uiso 1 1 calc R U . . .
C61 C 0.6184(2) 0.7288(2) 0.62077(16) 0.0397(7) Uani 1 1 d . . . . .
C62 C 0.5476(3) 0.7525(2) 0.58834(18) 0.0510(9) Uani 1 1 d . . . . .
H62A H 0.4883 0.7522 0.6216 0.076 Uiso 1 1 calc R U . . .
H62B H 0.5784 0.7084 0.5461 0.076 Uiso 1 1 calc R U . . .
H62C H 0.5299 0.8122 0.5762 0.076 Uiso 1 1 calc R U . . .
C63 C 0.6476(2) 0.8222(2) 0.76461(18) 0.0501(9) Uani 1 1 d . . . . .
H63A H 0.6066 0.8848 0.7626 0.075 Uiso 1 1 calc R U . . .
H63B H 0.7100 0.8135 0.7620 0.075 Uiso 1 1 calc R U . . .
H63C H 0.6134 0.8077 0.8085 0.075 Uiso 1 1 calc R U . . .
C64 C 0.8823(3) 0.5483(3) 0.5771(3) 0.0817(15) Uani 1 1 d . . . . .
H64A H 0.9217 0.5586 0.5330 0.123 Uiso 1 1 calc R U . . .
H64B H 0.8731 0.4985 0.5679 0.123 Uiso 1 1 calc R U . . .
H64C H 0.9163 0.5337 0.6075 0.123 Uiso 1 1 calc R U . . .
C65 C 0.5653(2) 0.3517(2) 0.73316(15) 0.0357(7) Uani 1 1 d . . . . .
C66 C 0.4726(2) 0.34695(19) 0.76040(16) 0.0345(7) Uani 1 1 d . . . . .
C67 C 0.4152(2) 0.4043(2) 0.73027(15) 0.0348(7) Uani 1 1 d . . . . .
C68 C 0.4678(2) 0.44515(19) 0.68242(15) 0.0326(7) Uani 1 1 d . . . . .
C69 C 0.5595(2) 0.4110(2) 0.68161(15) 0.0345(7) Uani 1 1 d . . . . .
C70 C 0.6358(2) 0.4190(2) 0.62478(15) 0.0362(7) Uani 1 1 d . . . . .
C71 C 0.7353(2) 0.3651(2) 0.60905(17) 0.0401(7) Uani 1 1 d . . . . .
H71 H 0.7536 0.3253 0.6394 0.048 Uiso 1 1 calc R U . . .
C72 C 0.8096(2) 0.3677(2) 0.54956(17) 0.0428(8) Uani 1 1 d . . . . .
C73 C 0.9119(2) 0.3094(3) 0.5308(2) 0.0568(10) Uani 1 1 d . . . . .
H73 H 0.9321 0.2684 0.5599 0.068 Uiso 1 1 calc R U . . .
C74 C 0.9798(3) 0.3127(3) 0.4716(2) 0.0666(12) Uani 1 1 d . . . . .
H74 H 1.0475 0.2737 0.4599 0.080 Uiso 1 1 calc R U . . .
C75 C 0.9528(3) 0.3722(3) 0.4273(2) 0.0610(11) Uani 1 1 d . . . . .
H75 H 1.0020 0.3725 0.3857 0.073 Uiso 1 1 calc R U . . .
C76 C 0.8567(2) 0.4293(3) 0.44332(19) 0.0543(9) Uani 1 1 d . . . . .
H76 H 0.8388 0.4697 0.4132 0.065 Uiso 1 1 calc R U . . .
C77 C 0.7828(2) 0.4287(2) 0.50499(16) 0.0428(8) Uani 1 1 d . . . . .
C78 C 0.6828(2) 0.4814(2) 0.52032(16) 0.0394(7) Uani 1 1 d . . . . .
H78 H 0.6649 0.5208 0.4896 0.047 Uiso 1 1 calc R U . . .
C79 C 0.6092(2) 0.4790(2) 0.57777(15) 0.0341(7) Uani 1 1 d . . . . .
C80 C 0.5054(2) 0.53172(19) 0.59024(15) 0.0328(7) Uani 1 1 d . . . . .
C81 C 0.4748(2) 0.5982(2) 0.55272(16) 0.0381(7) Uani 1 1 d . . . . .
H81 H 0.5220 0.6099 0.5181 0.046 Uiso 1 1 calc R U . . .
C82 C 0.3750(2) 0.6496(2) 0.56437(16) 0.0388(7) Uani 1 1 d . . . . .
C83 C 0.3431(3) 0.7193(2) 0.52577(18) 0.0479(8) Uani 1 1 d . . . . .
H83 H 0.3895 0.7322 0.4914 0.058 Uiso 1 1 calc R U . . .
C84 C 0.2471(3) 0.7667(2) 0.53827(18) 0.0514(9) Uani 1 1 d . . . . .
H84 H 0.2266 0.8125 0.5123 0.062 Uiso 1 1 calc R U . . .
C85 C 0.1775(3) 0.7489(2) 0.5893(2) 0.0533(9) Uani 1 1 d . . . . .
H85 H 0.1106 0.7821 0.5969 0.064 Uiso 1 1 calc R U . . .
C86 C 0.2051(2) 0.6841(2) 0.62823(18) 0.0465(8) Uani 1 1 d . . . . .
H86 H 0.1570 0.6741 0.6635 0.056 Uiso 1 1 calc R U . . .
C87 C 0.3050(2) 0.6322(2) 0.61608(16) 0.0366(7) Uani 1 1 d . . . . .
C88 C 0.3372(2) 0.5627(2) 0.65235(16) 0.0374(7) Uani 1 1 d . . . . .
H88 H 0.2906 0.5493 0.6857 0.045 Uiso 1 1 calc R U . . .
C89 C 0.4351(2) 0.51249(19) 0.64133(15) 0.0331(7) Uani 1 1 d . . . . .
C90 C 0.6314(2) 0.3191(2) 0.76322(16) 0.0371(7) Uani 1 1 d . . . . .
C91 C 0.6788(2) 0.3642(2) 0.77999(16) 0.0379(7) Uani 1 1 d . . . . .
C92 C 0.6748(2) 0.4443(2) 0.76867(16) 0.0383(7) Uani 1 1 d . . . . .
H92 H 0.6469 0.4764 0.7386 0.046 Uiso 1 1 calc R U . . .
C93 C 0.7121(2) 0.4801(2) 0.80161(16) 0.0386(7) Uani 1 1 d . . . . .
C94 C 0.7090(2) 0.5625(2) 0.79069(18) 0.0460(8) Uani 1 1 d . . . . .
H94 H 0.6833 0.5943 0.7595 0.055 Uiso 1 1 calc R U . . .
C95 C 0.7426(3) 0.5977(2) 0.82427(19) 0.0512(9) Uani 1 1 d . . . . .
H95 H 0.7396 0.6536 0.8163 0.061 Uiso 1 1 calc R U . . .
C96 C 0.7815(2) 0.5515(2) 0.87040(19) 0.0500(9) Uani 1 1 d . . . . .
H96 H 0.8046 0.5764 0.8934 0.060 Uiso 1 1 calc R U . . .
C97 C 0.7860(2) 0.4712(2) 0.88218(18) 0.0462(8) Uani 1 1 d . . . . .
H97 H 0.8123 0.4405 0.9134 0.055 Uiso 1 1 calc R U . . .
C98 C 0.7517(2) 0.4328(2) 0.84815(16) 0.0398(8) Uani 1 1 d . . . . .
C99 C 0.7533(2) 0.3508(2) 0.86053(17) 0.0401(7) Uani 1 1 d . . . . .
H99 H 0.7787 0.3191 0.8919 0.048 Uiso 1 1 calc R U . . .
C100 C 0.7183(2) 0.3168(2) 0.82749(16) 0.0362(7) Uani 1 1 d . . . . .
C101 C 0.7057(2) 0.2384(2) 0.83575(17) 0.0414(8) Uani 1 1 d . . . . .
C102 C 0.7359(2) 0.1701(2) 0.87197(17) 0.0426(8) Uani 1 1 d . . . . .
H102 H 0.7699 0.1708 0.8981 0.051 Uiso 1 1 calc R U . . .
C103 C 0.7164(2) 0.0997(2) 0.87025(17) 0.0406(8) Uani 1 1 d . . . . .
C104 C 0.7422(3) 0.0300(2) 0.90873(19) 0.0494(9) Uani 1 1 d . . . . .
H104 H 0.7751 0.0297 0.9360 0.059 Uiso 1 1 calc R U . . .
C105 C 0.7206(3) -0.0366(2) 0.9074(2) 0.0528(9) Uani 1 1 d . . . . .
H105 H 0.7386 -0.0828 0.9336 0.063 Uiso 1 1 calc R U . . .
C106 C 0.6719(3) -0.0376(2) 0.8674(2) 0.0532(9) Uani 1 1 d . . . . .
H106 H 0.6561 -0.0837 0.8672 0.064 Uiso 1 1 calc R U . . .
C107 C 0.6476(2) 0.0274(2) 0.82905(19) 0.0473(8) Uani 1 1 d . . . . .
H107 H 0.6153 0.0258 0.8018 0.057 Uiso 1 1 calc R U . . .
C108 C 0.6690(2) 0.0974(2) 0.82869(17) 0.0396(7) Uani 1 1 d . . . . .
C109 C 0.6415(2) 0.1671(2) 0.79019(17) 0.0398(7) Uani 1 1 d . . . . .
H109 H 0.6138 0.1641 0.7599 0.048 Uiso 1 1 calc R U . . .
C110 C 0.6547(2) 0.2391(2) 0.79671(17) 0.0390(7) Uani 1 1 d . . . . .
C111 C 0.4370(2) 0.3104(2) 0.82341(16) 0.0377(7) Uani 1 1 d . . . . .
C112 C 0.4169(2) 0.3507(2) 0.88856(17) 0.0407(8) Uani 1 1 d . . . . .
C113 C 0.3912(2) 0.3132(3) 0.94679(19) 0.0506(9) Uani 1 1 d . . . . .
H113 H 0.3792 0.3404 0.9901 0.061 Uiso 1 1 calc R U . . .
C114 C 0.3822(3) 0.2379(3) 0.9445(2) 0.0546(10) Uani 1 1 d . . . . .
C115 C 0.3982(2) 0.2010(2) 0.8804(2) 0.0544(10) Uani 1 1 d . . . . .
H115 H 0.3906 0.1500 0.8777 0.065 Uiso 1 1 calc R U . . .
C116 C 0.4249(2) 0.2357(2) 0.82031(18) 0.0439(8) Uani 1 1 d . . . . .
C117 C 0.4423(3) 0.1904(2) 0.7528(2) 0.0531(9) Uani 1 1 d . . . . .
H11A H 0.4531 0.1295 0.7569 0.080 Uiso 1 1 calc R U . . .
H11B H 0.5002 0.1878 0.7148 0.080 Uiso 1 1 calc R U . . .
H11C H 0.3848 0.2246 0.7429 0.080 Uiso 1 1 calc R U . . .
C118 C 0.4267(3) 0.4329(2) 0.89704(17) 0.0474(8) Uani 1 1 d . . . . .
H11D H 0.3721 0.4742 0.9399 0.071 Uiso 1 1 calc R U . . .
H11E H 0.4254 0.4630 0.8569 0.071 Uiso 1 1 calc R U . . .
H11F H 0.4890 0.4144 0.8998 0.071 Uiso 1 1 calc R U . . .
C119 C 0.3543(3) 0.1968(3) 1.0084(2) 0.0782(13) Uani 1 1 d . . . . .
H11G H 0.3616 0.2212 1.0455 0.117 Uiso 1 1 d R U . . .
H11H H 0.3973 0.1316 0.9966 0.117 Uiso 1 1 d R U . . .
H11I H 0.2859 0.2110 1.0244 0.117 Uiso 1 1 d R U . . .
C120 C 0.3173(2) 0.41907(19) 0.73957(15) 0.0323(7) Uani 1 1 d . . . . .
C121 C 0.2298(2) 0.48061(19) 0.79482(16) 0.0356(7) Uani 1 1 d . . . . .
C122 C 0.1413(2) 0.4958(2) 0.79769(18) 0.0461(8) Uani 1 1 d . . . . .
H122 H 0.0823 0.5384 0.8350 0.055 Uiso 1 1 calc R U . . .
C123 C 0.1351(2) 0.4513(2) 0.7482(2) 0.0506(9) Uani 1 1 d . . . . .
C124 C 0.2220(2) 0.3928(2) 0.69310(19) 0.0465(8) Uani 1 1 d . . . . .
H124 H 0.2194 0.3624 0.6581 0.056 Uiso 1 1 calc R U . . .
C125 C 0.3127(2) 0.3764(2) 0.68660(15) 0.0347(7) Uani 1 1 d . . . . .
C126 C 0.4027(2) 0.3171(2) 0.62255(17) 0.0462(8) Uani 1 1 d . . . . .
H12A H 0.3885 0.2804 0.5993 0.069 Uiso 1 1 d R U . . .
H12B H 0.4559 0.2781 0.6356 0.069 Uiso 1 1 d R U . . .
H12C H 0.4226 0.3540 0.5907 0.069 Uiso 1 1 d R U . . .
C127 C 0.2308(2) 0.5342(2) 0.84861(18) 0.0479(8) Uani 1 1 d . . . . .
H12D H 0.1649 0.5852 0.8744 0.072 Uiso 1 1 d R U . . .
H12E H 0.2769 0.5562 0.8254 0.072 Uiso 1 1 d R U . . .
H12F H 0.2514 0.4962 0.8810 0.072 Uiso 1 1 d R U . . .
C128 C 0.0373(3) 0.4680(3) 0.7540(3) 0.0850(15) Uani 1 1 d . . . . .
H12G H 0.0385 0.4671 0.7074 0.128 Uiso 1 1 d R U . . .
H12H H -0.0144 0.5266 0.7831 0.128 Uiso 1 1 d R U . . .
H12I H 0.0243 0.4212 0.7752 0.128 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C26 1.386(4) . ?
C1 C5 1.463(4) . ?
C1 C2 1.503(4) . ?
C2 C3 1.360(4) . ?
C2 C47 1.486(4) . ?
C3 C4 1.460(4) . ?
C3 C56 1.511(4) . ?
C4 C5 1.373(4) . ?
C4 C25 1.452(4) . ?
C5 C6 1.470(4) . ?
C6 C7 1.380(4) . ?
C6 C15 1.444(4) . ?
C7 C8 1.405(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(4) . ?
C8 C13 1.427(5) . ?
C9 C10 1.370(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.438(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(5) . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.473(4) . ?
C16 C17 1.381(4) . ?
C16 C25 1.444(4) . ?
C17 C18 1.405(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.419(5) . ?
C18 C23 1.426(4) . ?
C19 C20 1.357(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.412(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.351(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.413(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(5) . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C26 C46 1.472(4) . ?
C26 C27 1.489(4) . ?
C27 C28 1.372(4) . ?
C27 C36 1.423(4) . ?
C28 C29 1.421(4) . ?
C28 H28 0.9500 . ?
C29 C34 1.408(4) . ?
C29 C30 1.422(5) . ?
C30 C31 1.366(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.409(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.352(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.417(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.421(5) . ?
C35 C36 1.369(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.460(4) . ?
C37 C38 1.362(4) . ?
C37 C46 1.426(4) . ?
C38 C39 1.418(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.415(5) . ?
C39 C44 1.428(4) . ?
C40 C41 1.358(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.409(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.412(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.413(4) . ?
C45 C46 1.384(4) . ?
C45 H45 0.9500 . ?
C47 C48 1.400(4) . ?
C47 C52 1.423(4) . ?
C48 C49 1.395(4) . ?
C48 C54 1.501(4) . ?
C49 C50 1.395(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(5) . ?
C50 C55 1.511(5) . ?
C51 C52 1.392(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.503(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C61 1.395(4) . ?
C56 C57 1.397(4) . ?
C57 C58 1.393(4) . ?
C57 C63 1.498(4) . ?
C58 C59 1.363(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.390(5) . ?
C59 C64 1.518(4) . ?
C60 C61 1.389(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.505(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C90 1.390(4) . ?
C65 C69 1.465(4) . ?
C65 C66 1.495(4) . ?
C66 C67 1.368(4) . ?
C66 C111 1.484(4) . ?
C67 C68 1.466(4) . ?
C67 C120 1.495(4) . ?
C68 C69 1.380(4) . ?
C68 C89 1.451(4) . ?
C69 C70 1.444(4) . ?
C70 C71 1.397(4) . ?
C70 C79 1.448(4) . ?
C71 C72 1.411(5) . ?
C71 H71 0.9500 . ?
C72 C77 1.418(5) . ?
C72 C73 1.431(5) . ?
C73 C74 1.353(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.401(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.356(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.418(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.402(4) . ?
C78 C79 1.380(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.471(4) . ?
C80 C81 1.380(4) . ?
C80 C89 1.429(4) . ?
C81 C82 1.418(4) . ?
C81 H81 0.9500 . ?
C82 C87 1.412(5) . ?
C82 C83 1.435(5) . ?
C83 C84 1.355(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.406(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.372(5) . ?
C85 H85 0.9500 . ?
C86 C87 1.416(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.401(4) . ?
C88 C89 1.392(4) . ?
C88 H88 0.9500 . ?
C90 C110 1.478(4) . ?
C90 C91 1.489(4) . ?
C91 C92 1.361(4) . ?
C91 C100 1.444(4) . ?
C92 C93 1.422(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.404(5) . ?
C93 C98 1.427(4) . ?
C94 C95 1.371(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.407(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.364(5) . ?
C96 H96 0.9500 . ?
C97 C98 1.424(5) . ?
C97 H97 0.9500 . ?
C98 C99 1.413(5) . ?
C99 C100 1.368(4) . ?
C99 H99 0.9500 . ?
C100 C101 1.455(5) . ?
C101 C102 1.380(4) . ?
C101 C110 1.412(4) . ?
C102 C103 1.403(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.415(5) . ?
C103 C108 1.421(4) . ?
C104 C105 1.361(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.406(5) . ?
C105 H105 0.9500 . ?
C106 C107 1.356(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.410(5) . ?
C107 H107 0.9500 . ?
C108 C109 1.421(4) . ?
C109 C110 1.379(4) . ?
C109 H109 0.9500 . ?
C111 C116 1.400(5) . ?
C111 C112 1.409(5) . ?
C112 C113 1.382(5) . ?
C112 C118 1.524(5) . ?
C113 C114 1.377(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.393(5) . ?
C114 C119 1.514(5) . ?
C115 C116 1.388(5) . ?
C115 H115 0.9500 . ?
C116 C117 1.510(5) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C120 C121 1.399(4) . ?
C120 C125 1.410(4) . ?
C121 C122 1.381(4) . ?
C121 C127 1.504(4) . ?
C122 C123 1.386(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.380(5) . ?
C123 C128 1.506(5) . ?
C124 C125 1.385(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.496(4) . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C128 H12I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 C1 C5 128.9(3) . . ?
C26 C1 C2 124.1(3) . . ?
C5 C1 C2 105.7(2) . . ?
C3 C2 C47 124.3(3) . . ?
C3 C2 C1 107.1(3) . . ?
C47 C2 C1 126.5(2) . . ?
C2 C3 C4 109.7(2) . . ?
C2 C3 C56 125.8(3) . . ?
C4 C3 C56 124.3(3) . . ?
C5 C4 C25 122.0(3) . . ?
C5 C4 C3 109.0(3) . . ?
C25 C4 C3 129.0(2) . . ?
C4 C5 C1 108.0(2) . . ?
C4 C5 C6 119.9(3) . . ?
C1 C5 C6 130.5(3) . . ?
C7 C6 C15 118.6(3) . . ?
C7 C6 C5 123.3(3) . . ?
C15 C6 C5 117.8(2) . . ?
C6 C7 C8 122.8(3) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C9 123.0(3) . . ?
C7 C8 C13 118.1(3) . . ?
C9 C8 C13 118.9(3) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C8 119.1(3) . . ?
C14 C13 C12 122.3(3) . . ?
C8 C13 C12 118.6(3) . . ?
C15 C14 C13 122.6(3) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C6 118.8(3) . . ?
C14 C15 C16 120.7(3) . . ?
C6 C15 C16 120.4(3) . . ?
C17 C16 C25 117.9(3) . . ?
C17 C16 C15 123.3(3) . . ?
C25 C16 C15 118.8(3) . . ?
C16 C17 C18 123.4(3) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C19 123.0(3) . . ?
C17 C18 C23 118.2(3) . . ?
C19 C18 C23 118.8(3) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 121.1(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 122.6(3) . . ?
C24 C23 C18 118.6(3) . . ?
C22 C23 C18 118.8(3) . . ?
C25 C24 C23 123.1(3) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C25 C16 118.8(3) . . ?
C24 C25 C4 122.6(3) . . ?
C16 C25 C4 118.4(3) . . ?
C1 C26 C46 127.0(3) . . ?
C1 C26 C27 126.9(3) . . ?
C46 C26 C27 104.9(2) . . ?
C28 C27 C36 120.0(3) . . ?
C28 C27 C26 131.0(3) . . ?
C36 C27 C26 108.4(3) . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C34 C29 C30 118.6(3) . . ?
C34 C29 C28 119.9(3) . . ?
C30 C29 C28 121.5(3) . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 119.3(3) . . ?
C29 C34 C35 119.3(3) . . ?
C33 C34 C35 121.4(3) . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C27 120.9(3) . . ?
C35 C36 C37 130.3(3) . . ?
C27 C36 C37 108.8(2) . . ?
C38 C37 C46 121.2(3) . . ?
C38 C37 C36 131.3(3) . . ?
C46 C37 C36 107.5(3) . . ?
C37 C38 C39 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 123.1(3) . . ?
C40 C39 C44 118.5(3) . . ?
C38 C39 C44 118.3(3) . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 120.5(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 121.5(3) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C45 121.8(3) . . ?
C43 C44 C39 118.5(3) . . ?
C45 C44 C39 119.7(3) . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C37 119.0(3) . . ?
C45 C46 C26 130.9(3) . . ?
C37 C46 C26 109.8(3) . . ?
C48 C47 C52 119.4(3) . . ?
C48 C47 C2 119.7(3) . . ?
C52 C47 C2 120.8(3) . . ?
C49 C48 C47 118.9(3) . . ?
C49 C48 C54 118.5(3) . . ?
C47 C48 C54 122.6(3) . . ?
C50 C49 C48 122.7(3) . . ?
C50 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C51 C50 C49 117.2(3) . . ?
C51 C50 C55 120.7(3) . . ?
C49 C50 C55 122.1(3) . . ?
C50 C51 C52 123.0(3) . . ?
C50 C51 H51 118.5 . . ?
C52 C51 H51 118.5 . . ?
C51 C52 C47 118.7(3) . . ?
C51 C52 C53 119.2(3) . . ?
C47 C52 C53 122.1(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C56 C57 120.2(3) . . ?
C61 C56 C3 118.2(3) . . ?
C57 C56 C3 121.4(3) . . ?
C58 C57 C56 118.3(3) . . ?
C58 C57 C63 120.1(3) . . ?
C56 C57 C63 121.6(3) . . ?
C59 C58 C57 122.9(3) . . ?
C59 C58 H58 118.5 . . ?
C57 C58 H58 118.5 . . ?
C58 C59 C60 117.6(3) . . ?
C58 C59 C64 122.2(4) . . ?
C60 C59 C64 120.2(3) . . ?
C61 C60 C59 122.1(3) . . ?
C61 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
C60 C61 C56 118.7(3) . . ?
C60 C61 C62 118.9(3) . . ?
C56 C61 C62 122.3(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57 C63 H63A 109.5 . . ?
C57 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C57 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C90 C65 C69 128.7(3) . . ?
C90 C65 C66 123.6(3) . . ?
C69 C65 C66 106.6(2) . . ?
C67 C66 C111 125.0(3) . . ?
C67 C66 C65 107.1(3) . . ?
C111 C66 C65 125.3(3) . . ?
C66 C67 C68 109.3(3) . . ?
C66 C67 C120 126.3(3) . . ?
C68 C67 C120 124.2(3) . . ?
C69 C68 C89 121.5(3) . . ?
C69 C68 C67 109.3(3) . . ?
C89 C68 C67 129.2(3) . . ?
C68 C69 C70 119.9(3) . . ?
C68 C69 C65 107.4(3) . . ?
C70 C69 C65 130.7(3) . . ?
C71 C70 C69 122.8(3) . . ?
C71 C70 C79 118.2(3) . . ?
C69 C70 C79 118.7(3) . . ?
C70 C71 C72 122.2(3) . . ?
C70 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
C71 C72 C77 119.2(3) . . ?
C71 C72 C73 122.8(3) . . ?
C77 C72 C73 118.0(3) . . ?
C74 C73 C72 120.1(4) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 121.6(4) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 H74 119.2 . . ?
C76 C75 C74 120.3(4) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C77 120.1(4) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C78 C77 C76 121.7(3) . . ?
C78 C77 C72 118.3(3) . . ?
C76 C77 C72 119.8(3) . . ?
C79 C78 C77 123.3(3) . . ?
C79 C78 H78 118.3 . . ?
C77 C78 H78 118.3 . . ?
C78 C79 C70 118.8(3) . . ?
C78 C79 C80 121.8(3) . . ?
C70 C79 C80 119.3(3) . . ?
C81 C80 C89 119.3(3) . . ?
C81 C80 C79 121.4(3) . . ?
C89 C80 C79 119.3(3) . . ?
C80 C81 C82 122.0(3) . . ?
C80 C81 H81 119.0 . . ?
C82 C81 H81 119.0 . . ?
C87 C82 C81 118.8(3) . . ?
C87 C82 C83 119.3(3) . . ?
C81 C82 C83 121.9(3) . . ?
C84 C83 C82 120.1(3) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 120.7(3) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
C86 C85 C84 120.7(3) . . ?
C86 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
C85 C86 C87 120.4(3) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
C88 C87 C82 118.8(3) . . ?
C88 C87 C86 122.3(3) . . ?
C82 C87 C86 118.8(3) . . ?
C89 C88 C87 122.5(3) . . ?
C89 C88 H88 118.8 . . ?
C87 C88 H88 118.8 . . ?
C88 C89 C80 118.6(3) . . ?
C88 C89 C68 122.8(3) . . ?
C80 C89 C68 118.5(3) . . ?
C65 C90 C110 125.8(3) . . ?
C65 C90 C91 128.0(3) . . ?
C110 C90 C91 105.4(3) . . ?
C92 C91 C100 119.8(3) . . ?
C92 C91 C90 131.7(3) . . ?
C100 C91 C90 107.4(3) . . ?
C91 C92 C93 120.4(3) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 H92 119.8 . . ?
C94 C93 C92 121.5(3) . . ?
C94 C93 C98 118.8(3) . . ?
C92 C93 C98 119.6(3) . . ?
C95 C94 C93 121.1(3) . . ?
C95 C94 H94 119.5 . . ?
C93 C94 H94 119.5 . . ?
C94 C95 C96 120.4(3) . . ?
C94 C95 H95 119.8 . . ?
C96 C95 H95 119.8 . . ?
C97 C96 C95 120.2(3) . . ?
C97 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
C96 C97 C98 120.8(3) . . ?
C96 C97 H97 119.6 . . ?
C98 C97 H97 119.6 . . ?
C99 C98 C97 122.1(3) . . ?
C99 C98 C93 119.2(3) . . ?
C97 C98 C93 118.7(3) . . ?
C100 C99 C98 120.3(3) . . ?
C100 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C99 C100 C91 120.7(3) . . ?
C99 C100 C101 130.0(3) . . ?
C91 C100 C101 109.1(3) . . ?
C102 C101 C110 121.1(3) . . ?
C102 C101 C100 131.0(3) . . ?
C110 C101 C100 107.8(3) . . ?
C101 C102 C103 120.0(3) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 C104 122.3(3) . . ?
C102 C103 C108 119.5(3) . . ?
C104 C103 C108 118.2(3) . . ?
C105 C104 C103 121.2(3) . . ?
C105 C104 H104 119.4 . . ?
C103 C104 H104 119.4 . . ?
C104 C105 C106 120.3(3) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C107 C106 C105 119.9(3) . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C107 C108 121.5(3) . . ?
C106 C107 H107 119.2 . . ?
C108 C107 H107 119.2 . . ?
C107 C108 C109 121.9(3) . . ?
C107 C108 C103 118.8(3) . . ?
C109 C108 C103 119.3(3) . . ?
C110 C109 C108 120.2(3) . . ?
C110 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
C109 C110 C101 119.5(3) . . ?
C109 C110 C90 130.2(3) . . ?
C101 C110 C90 110.0(3) . . ?
C116 C111 C112 118.6(3) . . ?
C116 C111 C66 122.3(3) . . ?
C112 C111 C66 119.1(3) . . ?
C113 C112 C111 119.7(3) . . ?
C113 C112 C118 118.0(3) . . ?
C111 C112 C118 122.2(3) . . ?
C114 C113 C112 122.7(4) . . ?
C114 C113 H113 118.7 . . ?
C112 C113 H113 118.7 . . ?
C113 C114 C115 117.0(3) . . ?
C113 C114 C119 122.5(4) . . ?
C115 C114 C119 120.5(4) . . ?
C116 C115 C114 122.6(3) . . ?
C116 C115 H115 118.7 . . ?
C114 C115 H115 118.7 . . ?
C115 C116 C111 119.4(3) . . ?
C115 C116 C117 118.9(3) . . ?
C111 C116 C117 121.7(3) . . ?
C116 C117 H11A 109.5 . . ?
C116 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C116 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C112 C118 H11D 109.5 . . ?
C112 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C112 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C114 C119 H11G 109.4 . . ?
C114 C119 H11H 109.5 . . ?
H11G C119 H11H 109.5 . . ?
C114 C119 H11I 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C121 C120 C125 119.1(3) . . ?
C121 C120 C67 122.3(3) . . ?
C125 C120 C67 118.3(2) . . ?
C122 C121 C120 119.4(3) . . ?
C122 C121 C127 119.7(3) . . ?
C120 C121 C127 120.8(3) . . ?
C121 C122 C123 122.6(3) . . ?
C121 C122 H122 118.7 . . ?
C123 C122 H122 118.7 . . ?
C124 C123 C122 117.1(3) . . ?
C124 C123 C128 121.8(3) . . ?
C122 C123 C128 121.1(3) . . ?
C123 C124 C125 122.8(3) . . ?
C123 C124 H124 118.6 . . ?
C125 C124 H124 118.6 . . ?
C124 C125 C120 118.8(3) . . ?
C124 C125 C126 119.3(3) . . ?
C120 C125 C126 121.8(3) . . ?
C125 C126 H12A 109.5 . . ?
C125 C126 H12B 109.4 . . ?
H12A C126 H12B 109.5 . . ?
C125 C126 H12C 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C121 C127 H12D 109.5 . . ?
C121 C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C121 C127 H12F 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C123 C128 H12G 109.5 . . ?
C123 C128 H12H 109.5 . . ?
H12G C128 H12H 109.5 . . ?
C123 C128 H12I 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 C1 C2 C3 -162.1(3) . . . . ?
C5 C1 C2 C3 5.9(3) . . . . ?
C26 C1 C2 C47 2.0(5) . . . . ?
C5 C1 C2 C47 170.0(3) . . . . ?
C47 C2 C3 C4 -167.2(3) . . . . ?
C1 C2 C3 C4 -2.7(3) . . . . ?
C47 C2 C3 C56 18.7(5) . . . . ?
C1 C2 C3 C56 -176.8(3) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C56 C3 C4 C5 172.5(3) . . . . ?
C2 C3 C4 C25 177.0(3) . . . . ?
C56 C3 C4 C25 -8.7(5) . . . . ?
C25 C4 C5 C1 -173.4(3) . . . . ?
C3 C4 C5 C1 5.5(3) . . . . ?
C25 C4 C5 C6 19.0(4) . . . . ?
C3 C4 C5 C6 -162.0(3) . . . . ?
C26 C1 C5 C4 160.2(3) . . . . ?
C2 C1 C5 C4 -7.0(3) . . . . ?
C26 C1 C5 C6 -34.0(5) . . . . ?
C2 C1 C5 C6 158.8(3) . . . . ?
C4 C5 C6 C7 161.5(3) . . . . ?
C1 C5 C6 C7 -2.9(5) . . . . ?
C4 C5 C6 C15 -12.8(4) . . . . ?
C1 C5 C6 C15 -177.1(3) . . . . ?
C15 C6 C7 C8 -1.9(4) . . . . ?
C5 C6 C7 C8 -176.1(3) . . . . ?
C6 C7 C8 C9 178.1(3) . . . . ?
C6 C7 C8 C13 0.5(5) . . . . ?
C7 C8 C9 C10 -178.9(3) . . . . ?
C13 C8 C9 C10 -1.3(5) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C7 C8 C13 C14 1.2(5) . . . . ?
C9 C8 C13 C14 -176.5(3) . . . . ?
C7 C8 C13 C12 179.9(3) . . . . ?
C9 C8 C13 C12 2.2(5) . . . . ?
C11 C12 C13 C14 177.2(3) . . . . ?
C11 C12 C13 C8 -1.5(5) . . . . ?
C8 C13 C14 C15 -1.4(5) . . . . ?
C12 C13 C14 C15 179.9(3) . . . . ?
C13 C14 C15 C6 0.0(5) . . . . ?
C13 C14 C15 C16 177.5(3) . . . . ?
C7 C6 C15 C14 1.6(4) . . . . ?
C5 C6 C15 C14 176.1(3) . . . . ?
C7 C6 C15 C16 -175.8(3) . . . . ?
C5 C6 C15 C16 -1.3(4) . . . . ?
C14 C15 C16 C17 10.4(5) . . . . ?
C6 C15 C16 C17 -172.2(3) . . . . ?
C14 C15 C16 C25 -168.1(3) . . . . ?
C6 C15 C16 C25 9.3(4) . . . . ?
C25 C16 C17 C18 -1.8(5) . . . . ?
C15 C16 C17 C18 179.7(3) . . . . ?
C16 C17 C18 C19 179.8(3) . . . . ?
C16 C17 C18 C23 -0.5(5) . . . . ?
C17 C18 C19 C20 179.0(3) . . . . ?
C23 C18 C19 C20 -0.8(5) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C19 C20 C21 C22 -1.3(6) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C21 C22 C23 C24 177.9(4) . . . . ?
C21 C22 C23 C18 -0.7(6) . . . . ?
C17 C18 C23 C24 2.1(5) . . . . ?
C19 C18 C23 C24 -178.1(3) . . . . ?
C17 C18 C23 C22 -179.2(3) . . . . ?
C19 C18 C23 C22 0.6(5) . . . . ?
C22 C23 C24 C25 179.9(3) . . . . ?
C18 C23 C24 C25 -1.4(5) . . . . ?
C23 C24 C25 C16 -0.9(5) . . . . ?
C23 C24 C25 C4 -175.8(3) . . . . ?
C17 C16 C25 C24 2.5(4) . . . . ?
C15 C16 C25 C24 -178.9(3) . . . . ?
C17 C16 C25 C4 177.6(3) . . . . ?
C15 C16 C25 C4 -3.8(4) . . . . ?
C5 C4 C25 C24 164.4(3) . . . . ?
C3 C4 C25 C24 -14.3(5) . . . . ?
C5 C4 C25 C16 -10.6(4) . . . . ?
C3 C4 C25 C16 170.8(3) . . . . ?
C5 C1 C26 C46 162.3(3) . . . . ?
C2 C1 C26 C46 -32.7(5) . . . . ?
C5 C1 C26 C27 -32.5(5) . . . . ?
C2 C1 C26 C27 132.5(3) . . . . ?
C1 C26 C27 C28 10.3(5) . . . . ?
C46 C26 C27 C28 178.2(3) . . . . ?
C1 C26 C27 C36 -160.6(3) . . . . ?
C46 C26 C27 C36 7.2(3) . . . . ?
C36 C27 C28 C29 0.1(4) . . . . ?
C26 C27 C28 C29 -170.0(3) . . . . ?
C27 C28 C29 C34 3.0(4) . . . . ?
C27 C28 C29 C30 -179.4(3) . . . . ?
C34 C29 C30 C31 2.1(5) . . . . ?
C28 C29 C30 C31 -175.5(3) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C30 C31 C32 C33 -2.1(5) . . . . ?
C31 C32 C33 C34 1.6(5) . . . . ?
C30 C29 C34 C33 -2.6(4) . . . . ?
C28 C29 C34 C33 175.1(3) . . . . ?
C30 C29 C34 C35 178.6(3) . . . . ?
C28 C29 C34 C35 -3.8(4) . . . . ?
C32 C33 C34 C29 0.8(5) . . . . ?
C32 C33 C34 C35 179.6(3) . . . . ?
C29 C34 C35 C36 1.4(4) . . . . ?
C33 C34 C35 C36 -177.4(3) . . . . ?
C34 C35 C36 C27 1.8(4) . . . . ?
C34 C35 C36 C37 178.1(3) . . . . ?
C28 C27 C36 C35 -2.6(4) . . . . ?
C26 C27 C36 C35 169.6(3) . . . . ?
C28 C27 C36 C37 -179.6(3) . . . . ?
C26 C27 C36 C37 -7.5(3) . . . . ?
C35 C36 C37 C38 11.1(5) . . . . ?
C27 C36 C37 C38 -172.2(3) . . . . ?
C35 C36 C37 C46 -171.9(3) . . . . ?
C27 C36 C37 C46 4.8(3) . . . . ?
C46 C37 C38 C39 1.0(4) . . . . ?
C36 C37 C38 C39 177.6(3) . . . . ?
C37 C38 C39 C40 179.1(3) . . . . ?
C37 C38 C39 C44 -2.5(4) . . . . ?
C38 C39 C40 C41 179.0(3) . . . . ?
C44 C39 C40 C41 0.6(4) . . . . ?
C39 C40 C41 C42 -0.2(5) . . . . ?
C40 C41 C42 C43 -0.2(5) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C42 C43 C44 C45 -179.1(3) . . . . ?
C42 C43 C44 C39 0.2(4) . . . . ?
C40 C39 C44 C43 -0.6(4) . . . . ?
C38 C39 C44 C43 -179.0(3) . . . . ?
C40 C39 C44 C45 178.7(3) . . . . ?
C38 C39 C44 C45 0.3(4) . . . . ?
C43 C44 C45 C46 -177.3(3) . . . . ?
C39 C44 C45 C46 3.4(4) . . . . ?
C44 C45 C46 C37 -4.9(4) . . . . ?
C44 C45 C46 C26 -178.0(3) . . . . ?
C38 C37 C46 C45 2.7(4) . . . . ?
C36 C37 C46 C45 -174.6(3) . . . . ?
C38 C37 C46 C26 177.2(3) . . . . ?
C36 C37 C46 C26 -0.1(3) . . . . ?
C1 C26 C46 C45 -22.8(5) . . . . ?
C27 C26 C46 C45 169.4(3) . . . . ?
C1 C26 C46 C37 163.5(3) . . . . ?
C27 C26 C46 C37 -4.3(3) . . . . ?
C3 C2 C47 C48 98.9(3) . . . . ?
C1 C2 C47 C48 -62.6(4) . . . . ?
C3 C2 C47 C52 -80.8(4) . . . . ?
C1 C2 C47 C52 117.6(3) . . . . ?
C52 C47 C48 C49 -0.9(4) . . . . ?
C2 C47 C48 C49 179.4(3) . . . . ?
C52 C47 C48 C54 -179.5(3) . . . . ?
C2 C47 C48 C54 0.8(4) . . . . ?
C47 C48 C49 C50 0.0(5) . . . . ?
C54 C48 C49 C50 178.7(3) . . . . ?
C48 C49 C50 C51 0.4(5) . . . . ?
C48 C49 C50 C55 -179.8(3) . . . . ?
C49 C50 C51 C52 0.2(5) . . . . ?
C55 C50 C51 C52 -179.6(3) . . . . ?
C50 C51 C52 C47 -1.0(5) . . . . ?
C50 C51 C52 C53 -178.9(3) . . . . ?
C48 C47 C52 C51 1.3(4) . . . . ?
C2 C47 C52 C51 -178.9(3) . . . . ?
C48 C47 C52 C53 179.2(3) . . . . ?
C2 C47 C52 C53 -1.1(4) . . . . ?
C2 C3 C56 C61 102.3(4) . . . . ?
C4 C3 C56 C61 -71.0(4) . . . . ?
C2 C3 C56 C57 -82.4(4) . . . . ?
C4 C3 C56 C57 104.3(4) . . . . ?
C61 C56 C57 C58 -3.8(5) . . . . ?
C3 C56 C57 C58 -179.0(3) . . . . ?
C61 C56 C57 C63 173.2(3) . . . . ?
C3 C56 C57 C63 -2.0(5) . . . . ?
C56 C57 C58 C59 -1.1(5) . . . . ?
C63 C57 C58 C59 -178.1(3) . . . . ?
C57 C58 C59 C60 4.5(5) . . . . ?
C57 C58 C59 C64 -175.5(4) . . . . ?
C58 C59 C60 C61 -3.3(5) . . . . ?
C64 C59 C60 C61 176.7(4) . . . . ?
C59 C60 C61 C56 -1.4(5) . . . . ?
C59 C60 C61 C62 175.9(3) . . . . ?
C57 C56 C61 C60 5.0(5) . . . . ?
C3 C56 C61 C60 -179.6(3) . . . . ?
C57 C56 C61 C62 -172.2(3) . . . . ?
C3 C56 C61 C62 3.1(5) . . . . ?
C90 C65 C66 C67 164.8(3) . . . . ?
C69 C65 C66 C67 -3.9(3) . . . . ?
C90 C65 C66 C111 2.1(5) . . . . ?
C69 C65 C66 C111 -166.6(3) . . . . ?
C111 C66 C67 C68 164.3(3) . . . . ?
C65 C66 C67 C68 1.5(3) . . . . ?
C111 C66 C67 C120 -20.0(5) . . . . ?
C65 C66 C67 C120 177.3(3) . . . . ?
C66 C67 C68 C69 1.6(3) . . . . ?
C120 C67 C68 C69 -174.2(3) . . . . ?
C66 C67 C68 C89 -177.1(3) . . . . ?
C120 C67 C68 C89 7.1(5) . . . . ?
C89 C68 C69 C70 -19.7(4) . . . . ?
C67 C68 C69 C70 161.5(3) . . . . ?
C89 C68 C69 C65 174.8(3) . . . . ?
C67 C68 C69 C65 -4.1(3) . . . . ?
C90 C65 C69 C68 -163.0(3) . . . . ?
C66 C65 C69 C68 4.9(3) . . . . ?
C90 C65 C69 C70 33.6(5) . . . . ?
C66 C65 C69 C70 -158.5(3) . . . . ?
C68 C69 C70 C71 -160.6(3) . . . . ?
C65 C69 C70 C71 1.1(5) . . . . ?
C68 C69 C70 C79 13.0(4) . . . . ?
C65 C69 C70 C79 174.7(3) . . . . ?
C69 C70 C71 C72 173.9(3) . . . . ?
C79 C70 C71 C72 0.3(4) . . . . ?
C70 C71 C72 C77 1.7(5) . . . . ?
C70 C71 C72 C73 -176.5(3) . . . . ?
C71 C72 C73 C74 177.4(4) . . . . ?
C77 C72 C73 C74 -0.8(5) . . . . ?
C72 C73 C74 C75 -0.2(6) . . . . ?
C73 C74 C75 C76 0.8(6) . . . . ?
C74 C75 C76 C77 -0.5(6) . . . . ?
C75 C76 C77 C78 -174.6(3) . . . . ?
C75 C76 C77 C72 -0.5(5) . . . . ?
C71 C72 C77 C78 -2.9(5) . . . . ?
C73 C72 C77 C78 175.4(3) . . . . ?
C71 C72 C77 C76 -177.2(3) . . . . ?
C73 C72 C77 C76 1.1(5) . . . . ?
C76 C77 C78 C79 176.3(3) . . . . ?
C72 C77 C78 C79 2.1(5) . . . . ?
C77 C78 C79 C70 -0.2(5) . . . . ?
C77 C78 C79 C80 -176.7(3) . . . . ?
C71 C70 C79 C78 -1.0(4) . . . . ?
C69 C70 C79 C78 -174.9(3) . . . . ?
C71 C70 C79 C80 175.6(3) . . . . ?
C69 C70 C79 C80 1.7(4) . . . . ?
C78 C79 C80 C81 -12.2(4) . . . . ?
C70 C79 C80 C81 171.3(3) . . . . ?
C78 C79 C80 C89 166.6(3) . . . . ?
C70 C79 C80 C89 -10.0(4) . . . . ?
C89 C80 C81 C82 1.4(4) . . . . ?
C79 C80 C81 C82 -179.9(3) . . . . ?
C80 C81 C82 C87 0.2(4) . . . . ?
C80 C81 C82 C83 179.4(3) . . . . ?
C87 C82 C83 C84 -1.0(5) . . . . ?
C81 C82 C83 C84 179.7(3) . . . . ?
C82 C83 C84 C85 0.5(5) . . . . ?
C83 C84 C85 C86 1.0(6) . . . . ?
C84 C85 C86 C87 -1.9(5) . . . . ?
C81 C82 C87 C88 -2.2(4) . . . . ?
C83 C82 C87 C88 178.6(3) . . . . ?
C81 C82 C87 C86 179.4(3) . . . . ?
C83 C82 C87 C86 0.1(4) . . . . ?
C85 C86 C87 C88 -177.1(3) . . . . ?
C85 C86 C87 C82 1.3(5) . . . . ?
C82 C87 C88 C89 2.7(4) . . . . ?
C86 C87 C88 C89 -178.9(3) . . . . ?
C87 C88 C89 C80 -1.1(4) . . . . ?
C87 C88 C89 C68 175.1(3) . . . . ?
C81 C80 C89 C88 -1.0(4) . . . . ?
C79 C80 C89 C88 -179.7(3) . . . . ?
C81 C80 C89 C68 -177.3(3) . . . . ?
C79 C80 C89 C68 4.0(4) . . . . ?
C69 C68 C89 C88 -165.1(3) . . . . ?
C67 C68 C89 C88 13.4(5) . . . . ?
C69 C68 C89 C80 11.0(4) . . . . ?
C67 C68 C89 C80 -170.4(3) . . . . ?
C69 C65 C90 C110 -159.2(3) . . . . ?
C66 C65 C90 C110 34.7(5) . . . . ?
C69 C65 C90 C91 32.7(5) . . . . ?
C66 C65 C90 C91 -133.4(3) . . . . ?
C65 C90 C91 C92 -3.1(6) . . . . ?
C110 C90 C91 C92 -173.1(3) . . . . ?
C65 C90 C91 C100 164.0(3) . . . . ?
C110 C90 C91 C100 -5.9(3) . . . . ?
C100 C91 C92 C93 2.0(4) . . . . ?
C90 C91 C92 C93 167.8(3) . . . . ?
C91 C92 C93 C94 179.9(3) . . . . ?
C91 C92 C93 C98 -1.6(4) . . . . ?
C92 C93 C94 C95 178.1(3) . . . . ?
C98 C93 C94 C95 -0.5(5) . . . . ?
C93 C94 C95 C96 0.3(5) . . . . ?
C94 C95 C96 C97 0.0(5) . . . . ?
C95 C96 C97 C98 0.0(5) . . . . ?
C96 C97 C98 C99 -178.5(3) . . . . ?
C96 C97 C98 C93 -0.2(5) . . . . ?
C94 C93 C98 C99 178.7(3) . . . . ?
C92 C93 C98 C99 0.1(4) . . . . ?
C94 C93 C98 C97 0.4(4) . . . . ?
C92 C93 C98 C97 -178.1(3) . . . . ?
C97 C98 C99 C100 179.1(3) . . . . ?
C93 C98 C99 C100 0.9(4) . . . . ?
C98 C99 C100 C91 -0.4(4) . . . . ?
C98 C99 C100 C101 -174.8(3) . . . . ?
C92 C91 C100 C99 -1.0(4) . . . . ?
C90 C91 C100 C99 -170.0(3) . . . . ?
C92 C91 C100 C101 174.4(3) . . . . ?
C90 C91 C100 C101 5.5(3) . . . . ?
C99 C100 C101 C102 -9.3(6) . . . . ?
C91 C100 C101 C102 175.9(3) . . . . ?
C99 C100 C101 C110 172.1(3) . . . . ?
C91 C100 C101 C110 -2.8(3) . . . . ?
C110 C101 C102 C103 0.2(5) . . . . ?
C100 C101 C102 C103 -178.3(3) . . . . ?
C101 C102 C103 C104 -177.3(3) . . . . ?
C101 C102 C103 C108 2.6(5) . . . . ?
C102 C103 C104 C105 178.6(3) . . . . ?
C108 C103 C104 C105 -1.3(5) . . . . ?
C103 C104 C105 C106 0.0(6) . . . . ?
C104 C105 C106 C107 1.0(6) . . . . ?
C105 C106 C107 C108 -0.7(5) . . . . ?
C106 C107 C108 C109 -178.3(3) . . . . ?
C106 C107 C108 C103 -0.7(5) . . . . ?
C102 C103 C108 C107 -178.3(3) . . . . ?
C104 C103 C108 C107 1.7(5) . . . . ?
C102 C103 C108 C109 -0.6(5) . . . . ?
C104 C103 C108 C109 179.3(3) . . . . ?
C107 C108 C109 C110 173.4(3) . . . . ?
C103 C108 C109 C110 -4.2(5) . . . . ?
C108 C109 C110 C101 7.0(5) . . . . ?
C108 C109 C110 C90 -179.4(3) . . . . ?
C102 C101 C110 C109 -5.0(5) . . . . ?
C100 C101 C110 C109 173.8(3) . . . . ?
C102 C101 C110 C90 -179.9(3) . . . . ?
C100 C101 C110 C90 -1.1(3) . . . . ?
C65 C90 C110 C109 20.0(5) . . . . ?
C91 C90 C110 C109 -169.8(3) . . . . ?
C65 C90 C110 C101 -165.9(3) . . . . ?
C91 C90 C110 C101 4.4(3) . . . . ?
C67 C66 C111 C116 82.7(4) . . . . ?
C65 C66 C111 C116 -117.7(3) . . . . ?
C67 C66 C111 C112 -98.9(4) . . . . ?
C65 C66 C111 C112 60.8(4) . . . . ?
C116 C111 C112 C113 3.6(4) . . . . ?
C66 C111 C112 C113 -174.9(3) . . . . ?
C116 C111 C112 C118 -179.1(3) . . . . ?
C66 C111 C112 C118 2.4(4) . . . . ?
C111 C112 C113 C114 -1.3(5) . . . . ?
C118 C112 C113 C114 -178.7(3) . . . . ?
C112 C113 C114 C115 -1.4(5) . . . . ?
C112 C113 C114 C119 179.8(3) . . . . ?
C113 C114 C115 C116 1.8(5) . . . . ?
C119 C114 C115 C116 -179.3(3) . . . . ?
C114 C115 C116 C111 0.4(5) . . . . ?
C114 C115 C116 C117 179.0(3) . . . . ?
C112 C111 C116 C115 -3.1(4) . . . . ?
C66 C111 C116 C115 175.3(3) . . . . ?
C112 C111 C116 C117 178.3(3) . . . . ?
C66 C111 C116 C117 -3.3(5) . . . . ?
C66 C67 C120 C121 86.2(4) . . . . ?
C68 C67 C120 C121 -98.7(4) . . . . ?
C66 C67 C120 C125 -100.8(4) . . . . ?
C68 C67 C120 C125 74.3(4) . . . . ?
C125 C120 C121 C122 2.4(4) . . . . ?
C67 C120 C121 C122 175.4(3) . . . . ?
C125 C120 C121 C127 -174.0(3) . . . . ?
C67 C120 C121 C127 -1.0(5) . . . . ?
C120 C121 C122 C123 1.0(5) . . . . ?
C127 C121 C122 C123 177.4(3) . . . . ?
C121 C122 C123 C124 -2.8(6) . . . . ?
C121 C122 C123 C128 178.5(4) . . . . ?
C122 C123 C124 C125 1.2(6) . . . . ?
C128 C123 C124 C125 179.9(4) . . . . ?
C123 C124 C125 C120 2.1(5) . . . . ?
C123 C124 C125 C126 -175.6(3) . . . . ?
C121 C120 C125 C124 -3.8(4) . . . . ?
C67 C120 C125 C124 -177.1(3) . . . . ?
C121 C120 C125 C126 173.7(3) . . . . ?
C67 C120 C125 C126 0.5(4) . . . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-4



