# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1336m
_database_code_depnum_ccdc_archive 'CCDC 1568960'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H62, C10'
_chemical_formula_sum            'C70 H62'
_chemical_formula_weight         903.19

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                   11.660(4)
_cell_length_b                   11.794(3)
_cell_length_c                   11.944(3)
_cell_angle_alpha                102.39(2)
_cell_angle_beta                 115.41(3)
_cell_angle_gamma                107.53(3)
_cell_volume                     1297.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1361
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      27.95

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             482
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method       
;
Rotation method data acquisition using omega scans.
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8235
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.941
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4703
_reflns_number_gt                2248
_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       
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_cell_refinement       
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction        
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.1331P)²+2.3916P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4703
_refine_ls_number_parameters     385
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.2161
_refine_ls_R_factor_gt           0.1147
_refine_ls_wR_factor_ref         0.3353
_refine_ls_wR_factor_gt          0.2738
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.1978(5) 0.3544(5) 0.2203(5) 0.0344(12) Uani 1 1 d . . . . .
C2 C -0.3235(6) 0.2420(5) 0.1397(5) 0.0463(14) Uani 1 1 d . . . . .
H2 H -0.3626 0.1951 0.1784 0.056 Uiso 1 1 calc R U . . .
C3 C -0.3904(7) 0.2002(6) 0.0013(6) 0.0553(16) Uani 1 1 d . . . . .
H3 H -0.4744 0.1238 -0.0539 0.066 Uiso 1 1 calc R U . . .
C4 C -0.3336(7) 0.2708(6) -0.0565(6) 0.0582(17) Uani 1 1 d . . . . .
H4 H -0.3799 0.2416 -0.1501 0.070 Uiso 1 1 calc R U . . .
C5 C -0.2096(6) 0.3837(6) 0.0230(5) 0.0482(14) Uani 1 1 d . . . . .
H5 H -0.1727 0.4316 -0.0162 0.058 Uiso 1 1 calc R U . . .
C6 C -0.1403(5) 0.4252(5) 0.1619(5) 0.0385(13) Uani 1 1 d . . . . .
C7 C 0.0009(5) 0.5432(5) 0.2695(5) 0.0364(12) Uani 1 1 d . . . . .
C8 C 0.0126(5) 0.5305(5) 0.3992(5) 0.0339(12) Uani 1 1 d . . . . .
C9 C -0.1039(5) 0.4203(5) 0.3674(5) 0.0334(12) Uani 1 1 d . . . . .
C10 C 0.1173(6) 0.6105(5) 0.5314(5) 0.0375(12) Uani 1 1 d . . . . .
H10 H 0.1951 0.6834 0.5527 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1266(5) 0.5324(5) 0.2638(5) 0.0358(12) Uani 1 1 d . . . . .
C12 C 0.1166(6) 0.4164(5) 0.1965(5) 0.0446(13) Uani 1 1 d . . . . .
H12 H 0.0296 0.3430 0.1468 0.054 Uiso 1 1 calc R U . . .
C13 C 0.2335(7) 0.4070(6) 0.2014(6) 0.0544(16) Uani 1 1 d . . . . .
H13 H 0.2227 0.3268 0.1544 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3652(6) 0.5111(6) 0.2726(6) 0.0509(15) Uani 1 1 d . . . . .
C15 C 0.3736(6) 0.6270(6) 0.3380(6) 0.0519(15) Uani 1 1 d . . . . .
H15 H 0.4605 0.7003 0.3864 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2585(6) 0.6391(5) 0.3350(5) 0.0444(14) Uani 1 1 d . . . . .
H16 H 0.2694 0.7196 0.3812 0.053 Uiso 1 1 calc R U . . .
C17 C -0.0110(5) 0.6672(5) 0.2588(5) 0.0393(13) Uani 1 1 d . . . . .
C18 C -0.0601(7) 0.7275(6) 0.3268(6) 0.0541(16) Uani 1 1 d . . . . .
H18 H -0.0786 0.6971 0.3859 0.065 Uiso 1 1 calc R U . . .
C19 C -0.0823(7) 0.8321(6) 0.3091(7) 0.0609(17) Uani 1 1 d . . . . .
H19 H -0.1176 0.8692 0.3553 0.073 Uiso 1 1 calc R U . . .
C20 C -0.0544(6) 0.8834(5) 0.2263(6) 0.0510(15) Uani 1 1 d . . . . .
C21 C -0.0035(7) 0.8222(6) 0.1593(6) 0.0532(16) Uani 1 1 d . . . . .
H21 H 0.0168 0.8536 0.1016 0.064 Uiso 1 1 calc R U . . .
C22 C 0.0179(6) 0.7176(6) 0.1752(6) 0.0514(15) Uani 1 1 d . . . . .
H22 H 0.0527 0.6799 0.1288 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4911(7) 0.4935(8) 0.2748(7) 0.073(2) Uani 1 1 d D U . . .
C24 C 0.490(2) 0.489(2) 0.1486(15) 0.105(6) Uani 0.71(2) 1 d D U P A 1
H24A H 0.5690 0.4753 0.1531 0.157 Uiso 0.71(2) 1 calc R U P A 1
H24B H 0.4972 0.5688 0.1392 0.157 Uiso 0.71(2) 1 calc R U P A 1
H24C H 0.4032 0.4183 0.0722 0.157 Uiso 0.71(2) 1 calc R U P A 1
C24' C 0.440(3) 0.431(3) 0.1241(18) 0.067(9) Uani 0.29(2) 1 d D U P A 2
H24D H 0.3845 0.4680 0.0739 0.101 Uiso 0.29(2) 1 calc R U P A 2
H24E H 0.3841 0.3393 0.0895 0.101 Uiso 0.29(2) 1 calc R U P A 2
H24F H 0.5213 0.4473 0.1152 0.101 Uiso 0.29(2) 1 calc R U P A 2
C25 C 0.6342(11) 0.6016(15) 0.4024(16) 0.103(6) Uani 0.71(2) 1 d D U P A 1
H25A H 0.6273 0.6113 0.4808 0.154 Uiso 0.71(2) 1 calc R U P A 1
H25B H 0.6543 0.6821 0.3912 0.154 Uiso 0.71(2) 1 calc R U P A 1
H25C H 0.7092 0.5781 0.4137 0.154 Uiso 0.71(2) 1 calc R U P A 1
C25' C 0.610(4) 0.632(2) 0.320(5) 0.107(9) Uani 0.29(2) 1 d D U P A 2
H25D H 0.5768 0.6642 0.2510 0.161 Uiso 0.29(2) 1 calc R U P A 2
H25E H 0.6940 0.6251 0.3325 0.161 Uiso 0.29(2) 1 calc R U P A 2
H25F H 0.6298 0.6897 0.4029 0.161 Uiso 0.29(2) 1 calc R U P A 2
C26 C 0.4895(16) 0.3685(14) 0.2958(17) 0.083(4) Uani 0.71(2) 1 d D U P A 1
H26A H 0.4648 0.3612 0.3619 0.124 Uiso 0.71(2) 1 calc R U P A 1
H26B H 0.5818 0.3719 0.3269 0.124 Uiso 0.71(2) 1 calc R U P A 1
H26C H 0.4210 0.2947 0.2118 0.124 Uiso 0.71(2) 1 calc R U P A 1
C26' C 0.539(5) 0.418(4) 0.356(4) 0.116(16) Uani 0.29(2) 1 d D U P A 3
H26D H 0.5879 0.4707 0.4505 0.175 Uiso 0.29(2) 1 calc R U P A 3
H26E H 0.6017 0.3919 0.3372 0.175 Uiso 0.29(2) 1 calc R U P A 3
H26F H 0.4579 0.3419 0.3319 0.175 Uiso 0.29(2) 1 calc R U P A 3
C27 C -0.0779(8) 1.0005(6) 0.2089(7) 0.0746(18) Uani 1 1 d D U . . .
C28 C -0.1583(17) 1.0341(14) 0.2721(14) 0.097(4) Uani 0.713(16) 1 d D U P B 1
H28A H -0.1132 1.0407 0.3636 0.145 Uiso 0.713(16) 1 calc R U P B 1
H28B H -0.2543 0.9674 0.2212 0.145 Uiso 0.713(16) 1 calc R U P B 1
H28C H -0.1581 1.1154 0.2716 0.145 Uiso 0.713(16) 1 calc R U P B 1
C28' C -0.045(5) 1.101(3) 0.330(3) 0.095(11) Uani 0.287(16) 1 d D U P B 2
H28D H 0.0440 1.1186 0.4057 0.143 Uiso 0.287(16) 1 calc R U P B 2
H28E H -0.1185 1.0722 0.3482 0.143 Uiso 0.287(16) 1 calc R U P B 2
H28F H -0.0379 1.1792 0.3148 0.143 Uiso 0.287(16) 1 calc R U P B 2
C29 C -0.1772(18) 0.9688(14) 0.0628(11) 0.107(5) Uani 0.713(16) 1 d D U P B 1
H29A H -0.1411 0.9381 0.0103 0.161 Uiso 0.713(16) 1 calc R U P B 1
H29B H -0.1851 1.0453 0.0529 0.161 Uiso 0.713(16) 1 calc R U P B 1
H29C H -0.2690 0.9028 0.0316 0.161 Uiso 0.713(16) 1 calc R U P B 1
C29' C -0.069(4) 1.027(3) 0.093(3) 0.094(10) Uani 0.287(16) 1 d D U P B 2
H29D H -0.1240 0.9480 0.0140 0.141 Uiso 0.287(16) 1 calc R U P B 2
H29E H 0.0281 1.0626 0.1177 0.141 Uiso 0.287(16) 1 calc R U P B 2
H29F H -0.1057 1.0885 0.0752 0.141 Uiso 0.287(16) 1 calc R U P B 2
C30 C 0.0690(15) 1.1085(15) 0.257(2) 0.128(5) Uani 0.713(16) 1 d D U P B 1
H30A H 0.1359 1.1258 0.3484 0.192 Uiso 0.713(16) 1 calc R U P B 1
H30B H 0.0604 1.1861 0.2522 0.192 Uiso 0.713(16) 1 calc R U P B 1
H30C H 0.1015 1.0805 0.1995 0.192 Uiso 0.713(16) 1 calc R U P B 1
C30' C 0.054(3) 1.126(2) 0.325(3) 0.077(9) Uani 0.287(16) 1 d D U P B 3
H30D H 0.0359 1.1993 0.3210 0.115 Uiso 0.287(16) 1 calc R U P B 3
H30E H 0.1339 1.1346 0.3158 0.115 Uiso 0.287(16) 1 calc R U P B 3
H30F H 0.0746 1.1209 0.4103 0.115 Uiso 0.287(16) 1 calc R U P B 3
C31 C 0.3931(14) 0.0100(11) 0.4248(14) 0.137(4) Uani 1 1 d . U . . .
C32 C 0.3432(18) -0.0088(15) 0.5393(19) 0.186(6) Uani 1 1 d . U . . .
C33 C 0.4112(12) -0.0357(9) 0.6345(10) 0.105(3) Uani 1 1 d . U . . .
C34 C 0.456(2) 0.0456(16) 0.3256(18) 0.201(6) Uani 1 1 d . U . . .
C35 C 0.470(3) -0.0094(19) 0.542(2) 0.223(8) Uani 1 1 d . 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 C2 1.379(7) . ?
C1 C6 1.396(7) . ?
C1 C9 1.463(7) . ?
C2 C3 1.378(7) . ?
C3 C4 1.384(8) . ?
C4 C5 1.372(8) . ?
C5 C6 1.380(7) . ?
C6 C7 1.528(7) . ?
C7 C17 1.536(7) . ?
C7 C11 1.537(7) . ?
C7 C8 1.540(6) . ?
C8 C10 1.373(7) . ?
C8 C9 1.400(7) . ?
C9 C10 1.391(6) 2_566 ?
C10 C9 1.391(6) 2_566 ?
C11 C12 1.372(7) . ?
C11 C16 1.387(7) . ?
C12 C13 1.378(7) . ?
C13 C14 1.372(8) . ?
C14 C15 1.373(8) . ?
C14 C23 1.534(8) . ?
C15 C16 1.378(7) . ?
C17 C22 1.373(7) . ?
C17 C18 1.375(7) . ?
C18 C19 1.374(8) . ?
C19 C20 1.366(8) . ?
C20 C21 1.390(8) . ?
C20 C27 1.525(8) . ?
C21 C22 1.367(7) . ?
C23 C24 1.491(12) . ?
C23 C26' 1.502(19) . ?
C23 C26 1.543(12) . ?
C23 C24' 1.546(17) . ?
C23 C25 1.560(13) . ?
C23 C25' 1.575(19) . ?
C27 C28' 1.469(19) . ?
C27 C29 1.501(12) . ?
C27 C29' 1.519(18) . ?
C27 C28 1.520(12) . ?
C27 C30' 1.547(19) . ?
C27 C30 1.554(14) . ?
C31 C35 1.42(3) . ?
C31 C34 1.70(2) . ?
C31 C32 1.73(2) . ?
C32 C33 1.247(17) . ?
C33 C34 1.459(19) 2_656 ?
C33 C35 1.562(19) . ?
C34 C33 1.459(19) 2_656 ?
C34 C35 1.66(3) 2_656 ?
C35 C31 1.47(3) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.3(5) . . ?
C2 C1 C9 131.1(4) . . ?
C6 C1 C9 108.6(4) . . ?
C3 C2 C1 119.1(5) . . ?
C2 C3 C4 120.5(6) . . ?
C5 C4 C3 120.7(5) . . ?
C4 C5 C6 119.3(5) . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 C7 128.6(4) . . ?
C1 C6 C7 111.3(4) . . ?
C6 C7 C17 109.3(4) . . ?
C6 C7 C11 112.3(4) . . ?
C17 C7 C11 113.4(4) . . ?
C6 C7 C8 100.6(4) . . ?
C17 C7 C8 112.2(4) . . ?
C11 C7 C8 108.3(4) . . ?
C10 C8 C9 120.8(4) . . ?
C10 C8 C7 128.6(4) . . ?
C9 C8 C7 110.6(4) . . ?
C10 C9 C8 120.9(4) 2_566 . ?
C10 C9 C1 130.2(5) 2_566 . ?
C8 C9 C1 108.9(4) . . ?
C8 C10 C9 118.3(5) . 2_566 ?
C12 C11 C16 117.1(5) . . ?
C12 C11 C7 122.0(5) . . ?
C16 C11 C7 120.8(5) . . ?
C11 C12 C13 121.0(5) . . ?
C14 C13 C12 122.7(6) . . ?
C13 C14 C15 115.8(5) . . ?
C13 C14 C23 120.0(6) . . ?
C15 C14 C23 124.2(6) . . ?
C14 C15 C16 122.7(6) . . ?
C15 C16 C11 120.7(5) . . ?
C22 C17 C18 117.3(5) . . ?
C22 C17 C7 121.9(5) . . ?
C18 C17 C7 120.7(4) . . ?
C19 C18 C17 121.1(5) . . ?
C20 C19 C18 122.4(6) . . ?
C19 C20 C21 115.8(5) . . ?
C19 C20 C27 121.9(6) . . ?
C21 C20 C27 122.4(5) . . ?
C22 C21 C20 122.3(5) . . ?
C21 C22 C17 121.0(5) . . ?
C24 C23 C14 112.1(8) . . ?
C26' C23 C14 112.8(19) . . ?
C24 C23 C26 109.9(10) . . ?
C14 C23 C26 109.7(7) . . ?
C14 C23 C24' 104.4(13) . . ?
C24 C23 C25 111.1(9) . . ?
C14 C23 C25 110.8(7) . . ?
C26 C23 C25 102.8(9) . . ?
C14 C23 C25' 107.6(14) . . ?
C24' C23 C25' 101.0(18) . . ?
C28' C27 C29' 123.5(19) . . ?
C29 C27 C28 101.8(10) . . ?
C28' C27 C20 116.6(15) . . ?
C29 C27 C20 110.6(7) . . ?
C29' C27 C20 114.2(13) . . ?
C28 C27 C20 112.0(7) . . ?
C20 C27 C30' 109.0(13) . . ?
C29 C27 C30 108.3(10) . . ?
C28 C27 C30 117.5(12) . . ?
C20 C27 C30 106.5(9) . . ?
C35 C31 C34 123.6(16) . . ?
C35 C31 C32 54.4(11) . . ?
C34 C31 C32 173.6(11) . . ?
C33 C32 C31 121.5(15) . . ?
C32 C33 C34 128.2(13) . 2_656 ?
C32 C33 C35 61.7(12) . . ?
C34 C33 C35 66.5(12) 2_656 . ?
C33 C34 C35 59.7(10) 2_656 2_656 ?
C33 C34 C31 111.7(12) 2_656 . ?
C35 C34 C31 52.0(10) 2_656 . ?
C31 C35 C31 118.6(15) . 2_656 ?
C31 C35 C33 122(2) . . ?
C31 C35 C33 119(2) 2_656 . ?

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
C6 C1 C2 C3 0.7(8) . . . . ?
C9 C1 C2 C3 -179.1(5) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C3 C4 C5 C6 1.1(9) . . . . ?
C4 C5 C6 C1 -1.5(8) . . . . ?
C4 C5 C6 C7 177.1(5) . . . . ?
C2 C1 C6 C5 0.6(8) . . . . ?
C9 C1 C6 C5 -179.6(5) . . . . ?
C2 C1 C6 C7 -178.2(5) . . . . ?
C9 C1 C6 C7 1.6(6) . . . . ?
C5 C6 C7 C17 61.6(7) . . . . ?
C1 C6 C7 C17 -119.8(4) . . . . ?
C5 C6 C7 C11 -65.2(7) . . . . ?
C1 C6 C7 C11 113.5(4) . . . . ?
C5 C6 C7 C8 179.8(5) . . . . ?
C1 C6 C7 C8 -1.5(5) . . . . ?
C6 C7 C8 C10 -178.9(5) . . . . ?
C17 C7 C8 C10 -62.8(7) . . . . ?
C11 C7 C8 C10 63.2(6) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C17 C7 C8 C9 117.1(5) . . . . ?
C11 C7 C8 C9 -117.0(5) . . . . ?
C10 C8 C9 C10 0.5(8) . . . 2_566 ?
C7 C8 C9 C10 -179.3(4) . . . 2_566 ?
C10 C8 C9 C1 179.8(4) . . . . ?
C7 C8 C9 C1 -0.1(5) . . . . ?
C2 C1 C9 C10 -2.0(9) . . . 2_566 ?
C6 C1 C9 C10 178.2(5) . . . 2_566 ?
C2 C1 C9 C8 178.9(5) . . . . ?
C6 C1 C9 C8 -0.9(5) . . . . ?
C9 C8 C10 C9 -0.5(8) . . . 2_566 ?
C7 C8 C10 C9 179.3(5) . . . 2_566 ?
C6 C7 C11 C12 -16.9(6) . . . . ?
C17 C7 C11 C12 -141.4(5) . . . . ?
C8 C7 C11 C12 93.4(5) . . . . ?
C6 C7 C11 C16 167.6(4) . . . . ?
C17 C7 C11 C16 43.0(6) . . . . ?
C8 C7 C11 C16 -82.2(5) . . . . ?
C16 C11 C12 C13 0.8(7) . . . . ?
C7 C11 C12 C13 -174.9(5) . . . . ?
C11 C12 C13 C14 0.0(9) . . . . ?
C12 C13 C14 C15 -0.9(9) . . . . ?
C12 C13 C14 C23 179.4(5) . . . . ?
C13 C14 C15 C16 1.0(8) . . . . ?
C23 C14 C15 C16 -179.3(5) . . . . ?
C14 C15 C16 C11 -0.2(8) . . . . ?
C12 C11 C16 C15 -0.7(7) . . . . ?
C7 C11 C16 C15 175.1(4) . . . . ?
C6 C7 C17 C22 -88.3(6) . . . . ?
C11 C7 C17 C22 37.9(7) . . . . ?
C8 C7 C17 C22 161.0(5) . . . . ?
C6 C7 C17 C18 87.6(6) . . . . ?
C11 C7 C17 C18 -146.3(5) . . . . ?
C8 C7 C17 C18 -23.1(7) . . . . ?
C22 C17 C18 C19 1.5(9) . . . . ?
C7 C17 C18 C19 -174.5(6) . . . . ?
C17 C18 C19 C20 -1.4(11) . . . . ?
C18 C19 C20 C21 0.7(10) . . . . ?
C18 C19 C20 C27 -179.2(6) . . . . ?
C19 C20 C21 C22 -0.2(9) . . . . ?
C27 C20 C21 C22 179.8(6) . . . . ?
C20 C21 C22 C17 0.3(10) . . . . ?
C18 C17 C22 C21 -1.0(9) . . . . ?
C7 C17 C22 C21 175.0(5) . . . . ?
C13 C14 C23 C24 78.7(11) . . . . ?
C15 C14 C23 C24 -101.0(11) . . . . ?
C13 C14 C23 C26' -71(2) . . . . ?
C15 C14 C23 C26' 110(2) . . . . ?
C13 C14 C23 C26 -43.7(10) . . . . ?
C15 C14 C23 C26 136.6(9) . . . . ?
C13 C14 C23 C24' 54.3(16) . . . . ?
C15 C14 C23 C24' -125.4(15) . . . . ?
C13 C14 C23 C25 -156.5(10) . . . . ?
C15 C14 C23 C25 23.8(12) . . . . ?
C13 C14 C23 C25' 161(2) . . . . ?
C15 C14 C23 C25' -19(2) . . . . ?
C19 C20 C27 C28' 37(2) . . . . ?
C21 C20 C27 C28' -143(2) . . . . ?
C19 C20 C27 C29 -123.1(10) . . . . ?
C21 C20 C27 C29 57.0(11) . . . . ?
C19 C20 C27 C29' -168.6(18) . . . . ?
C21 C20 C27 C29' 11.5(19) . . . . ?
C19 C20 C27 C28 -10.3(11) . . . . ?
C21 C20 C27 C28 169.7(8) . . . . ?
C19 C20 C27 C30' 84.2(18) . . . . ?
C21 C20 C27 C30' -95.8(17) . . . . ?
C19 C20 C27 C30 119.4(11) . . . . ?
C21 C20 C27 C30 -60.5(11) . . . . ?
C35 C31 C32 C33 -5.7(14) . . . . ?
C31 C32 C33 C34 5(2) . . . 2_656 ?
C31 C32 C33 C35 4.8(12) . . . . ?
C35 C31 C34 C33 7.9(19) . . . 2_656 ?
C35 C31 C34 C35 5(2) . . . 2_656 ?
C34 C31 C35 C31 -5(2) . . . 2_656 ?
C32 C31 C35 C31 -178(2) . . . 2_656 ?
C34 C31 C35 C33 177.2(12) . . . . ?
C32 C31 C35 C33 4.6(11) . . . . ?
C32 C33 C35 C31 -5.9(14) . . . . ?
C34 C33 C35 C31 174.6(19) 2_656 . . . ?
C32 C33 C35 C31 177(2) . . . 2_656 ?
C34 C33 C35 C31 -2.9(13) 2_656 . . 2_656 ?

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.066

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_1327m
_database_code_depnum_ccdc_archive 'CCDC 1568961'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H46'
_chemical_formula_sum            'C36 H46'
_chemical_formula_weight         478.73

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                   9.350(3)
_cell_length_b                   13.930(4)
_cell_length_c                   19.084(4)
_cell_angle_alpha                109.98(3)
_cell_angle_beta                 91.28(2)
_cell_angle_gamma                98.95(2)
_cell_volume                     2299.9(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2435
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.83

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_F_000             786
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.058
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method       
;
Rotation method data acquisition using omega scans.
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14076
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.570
_diffrn_reflns_theta_max         25.183
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             7983
_reflns_number_gt                4287
_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       
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_cell_refinement       
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction        
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+5.2253P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7983
_refine_ls_number_parameters     493
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_restrained_S_all      0.870
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.6325(3) 0.1482(3) 0.51118(19) 0.0430(8) Uani 1 1 d . . . . .
C2 C 0.6644(4) 0.0663(3) 0.5317(2) 0.0537(10) Uani 1 1 d . . . . .
H2 H 0.6932 0.0093 0.4964 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6531(4) 0.0707(3) 0.6043(2) 0.0650(11) Uani 1 1 d . . . . .
H3 H 0.6753 0.0168 0.6185 0.078 Uiso 1 1 calc R U . . .
C4 C 0.6088(5) 0.1545(4) 0.6560(2) 0.0722(13) Uani 1 1 d . . . . .
H4 H 0.5998 0.1563 0.7049 0.087 Uiso 1 1 calc R U . . .
C5 C 0.5775(4) 0.2366(3) 0.6363(2) 0.0634(11) Uani 1 1 d . . . . .
H5 H 0.5485 0.2933 0.6717 0.076 Uiso 1 1 calc R U . . .
C6 C 0.5899(4) 0.2335(3) 0.56406(19) 0.0481(9) Uani 1 1 d . . . . .
C7 C 0.5606(4) 0.3133(3) 0.52968(18) 0.0460(9) Uani 1 1 d . . . . .
C8 C 0.5944(3) 0.2615(2) 0.44958(18) 0.0397(8) Uani 1 1 d . . . . .
C9 C 0.5897(3) 0.2969(2) 0.39065(18) 0.0416(8) Uani 1 1 d . . . . .
H9 H 0.5650 0.3614 0.3974 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6223(3) 0.2350(2) 0.32138(18) 0.0383(8) Uani 1 1 d . . . . .
C11 C 0.6280(3) 0.2519(3) 0.25028(19) 0.0432(8) Uani 1 1 d . . . . .
C12 C 0.6003(4) 0.3352(3) 0.2304(2) 0.0567(10) Uani 1 1 d . . . . .
H12 H 0.5736 0.3930 0.2658 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6129(5) 0.3305(3) 0.1576(2) 0.0713(12) Uani 1 1 d . . . . .
H13 H 0.5945 0.3856 0.1437 0.086 Uiso 1 1 calc R U . . .
C14 C 0.6523(5) 0.2457(4) 0.1054(2) 0.0718(12) Uani 1 1 d . . . . .
H14 H 0.6606 0.2436 0.0565 0.086 Uiso 1 1 calc R U . . .
C15 C 0.6802(4) 0.1625(3) 0.1250(2) 0.0621(11) Uani 1 1 d . . . . .
H15 H 0.7067 0.1050 0.0893 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6682(4) 0.1660(3) 0.19716(19) 0.0461(9) Uani 1 1 d . . . . .
C17 C 0.6922(4) 0.0847(3) 0.23125(19) 0.0466(9) Uani 1 1 d . . . . .
C18 C 0.6586(3) 0.1369(3) 0.31136(18) 0.0403(8) Uani 1 1 d . . . . .
C19 C 0.6641(3) 0.1008(3) 0.37012(19) 0.0431(8) Uani 1 1 d . . . . .
H19 H 0.6882 0.0361 0.3633 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6328(3) 0.1640(2) 0.43955(18) 0.0377(8) Uani 1 1 d . . . . .
C21 C 0.3993(4) 0.3273(3) 0.5329(2) 0.0591(10) Uani 1 1 d . . . . .
H21A H 0.3817 0.3622 0.5846 0.071 Uiso 1 1 calc R U . . .
H21B H 0.3824 0.3719 0.5053 0.071 Uiso 1 1 calc R U . . .
C22 C 0.2909(4) 0.2268(3) 0.5017(3) 0.0710(12) Uani 1 1 d . . . . .
H22A H 0.3109 0.1909 0.4506 0.085 Uiso 1 1 calc R U . . .
H22B H 0.3062 0.1832 0.5304 0.085 Uiso 1 1 calc R U . . .
C23 C 0.1341(5) 0.2388(4) 0.5022(3) 0.0947(16) Uani 1 1 d . . . . .
H23A H 0.1140 0.2769 0.5529 0.114 Uiso 1 1 calc R U . . .
H23B H 0.1166 0.2794 0.4714 0.114 Uiso 1 1 calc R U . . .
C24 C 0.0309(5) 0.1363(5) 0.4736(4) 0.133(2) Uani 1 1 d . . . . .
H24A H -0.0671 0.1485 0.4715 0.200 Uiso 1 1 calc R U . . .
H24B H 0.0407 0.0986 0.5067 0.200 Uiso 1 1 calc R U . . .
H24C H 0.0535 0.0965 0.4245 0.200 Uiso 1 1 calc R U . . .
C25 C 0.6597(4) 0.4195(3) 0.5676(2) 0.0576(10) Uani 1 1 d . . . . .
H25A H 0.6411 0.4651 0.5410 0.069 Uiso 1 1 calc R U . . .
H25B H 0.6327 0.4494 0.6183 0.069 Uiso 1 1 calc R U . . .
C26 C 0.8214(4) 0.4175(3) 0.5709(2) 0.0628(11) Uani 1 1 d . . . . .
H26A H 0.8498 0.3885 0.5204 0.075 Uiso 1 1 calc R U . . .
H26B H 0.8412 0.3724 0.5977 0.075 Uiso 1 1 calc R U . . .
C27 C 0.9131(5) 0.5246(3) 0.6092(2) 0.0816(14) Uani 1 1 d . . . . .
H27A H 0.8964 0.5686 0.5810 0.098 Uiso 1 1 calc R U . . .
H27B H 0.8811 0.5548 0.6587 0.098 Uiso 1 1 calc R U . . .
C28 C 1.0745(6) 0.5237(4) 0.6164(3) 0.1090(19) Uani 1 1 d . . . . .
H28A H 1.1257 0.5935 0.6395 0.164 Uiso 1 1 calc R U . . .
H28B H 1.1072 0.4937 0.5676 0.164 Uiso 1 1 calc R U . . .
H28C H 1.0928 0.4835 0.6465 0.164 Uiso 1 1 calc R U . . .
C29 C 0.8513(4) 0.0665(3) 0.2282(2) 0.0597(11) Uani 1 1 d . . . . .
H29A H 0.8622 0.0175 0.2530 0.072 Uiso 1 1 calc R U . . .
H29B H 0.8695 0.0345 0.1762 0.072 Uiso 1 1 calc R U . . .
C30 C 0.9666(4) 0.1620(3) 0.2633(2) 0.0643(11) Uani 1 1 d . . . . .
H30A H 0.9492 0.1956 0.3152 0.077 Uiso 1 1 calc R U . . .
H30B H 0.9603 0.2106 0.2375 0.077 Uiso 1 1 calc R U . . .
C31 C 1.1184(4) 0.1345(4) 0.2592(3) 0.0901(16) Uani 1 1 d . . . . .
H31A H 1.1252 0.0882 0.2868 0.108 Uiso 1 1 calc R U . . .
H31B H 1.1332 0.0978 0.2074 0.108 Uiso 1 1 calc R U . . .
C32 C 1.2360(5) 0.2270(5) 0.2901(3) 0.114(2) Uani 1 1 d . . . . .
H32A H 1.3285 0.2048 0.2878 0.171 Uiso 1 1 calc R U . . .
H32B H 1.2215 0.2644 0.3412 0.171 Uiso 1 1 calc R U . . .
H32C H 1.2337 0.2713 0.2612 0.171 Uiso 1 1 calc R U . . .
C33 C 0.5918(4) -0.0203(3) 0.1916(2) 0.0594(10) Uani 1 1 d . . . . .
H33A H 0.6233 -0.0503 0.1419 0.071 Uiso 1 1 calc R U . . .
H33B H 0.6061 -0.0662 0.2186 0.071 Uiso 1 1 calc R U . . .
C34 C 0.4310(4) -0.0196(3) 0.1837(2) 0.0713(12) Uani 1 1 d . . . . .
H34A H 0.4152 0.0326 0.1627 0.086 Uiso 1 1 calc R U . . .
H34B H 0.3939 -0.0012 0.2328 0.086 Uiso 1 1 calc R U . . .
C35 C 0.3481(6) -0.1252(4) 0.1335(3) 0.1075(19) Uani 1 1 d . . . . .
H35A H 0.3975 -0.1478 0.0881 0.129 Uiso 1 1 calc R U . . .
H35B H 0.3542 -0.1744 0.1588 0.129 Uiso 1 1 calc R U . . .
C36 C 0.1967(7) -0.1308(5) 0.1126(4) 0.147(3) Uani 1 1 d . . . . .
H36A H 0.1558 -0.2007 0.0819 0.220 Uiso 1 1 calc R U . . .
H36B H 0.1884 -0.0853 0.0851 0.220 Uiso 1 1 calc R U . . .
H36C H 0.1453 -0.1102 0.1568 0.220 Uiso 1 1 calc R U . . .
C37 C 0.2883(5) 0.5631(3) 0.0681(2) 0.0612(11) Uani 1 1 d . . . . .
C38 C 0.4208(5) 0.6065(3) 0.0519(3) 0.0760(13) Uani 1 1 d . . . . .
H38 H 0.4290 0.6227 0.0086 0.091 Uiso 1 1 calc R U . . .
C39 C 0.5417(6) 0.6256(4) 0.1014(3) 0.0908(15) Uani 1 1 d . . . . .
H39 H 0.6315 0.6556 0.0917 0.109 Uiso 1 1 calc R U . . .
C40 C 0.5288(6) 0.6002(4) 0.1648(3) 0.0938(16) Uani 1 1 d . . . . .
H40 H 0.6105 0.6136 0.1977 0.113 Uiso 1 1 calc R U . . .
C41 C 0.3973(6) 0.5551(4) 0.1808(2) 0.0810(14) Uani 1 1 d . . . . .
H41 H 0.3909 0.5370 0.2234 0.097 Uiso 1 1 calc R U . . .
C42 C 0.2746(5) 0.5372(3) 0.1325(2) 0.0639(11) Uani 1 1 d . . . . .
C43 C 0.1206(5) 0.4879(3) 0.1369(2) 0.0639(11) Uani 1 1 d . . . . .
C44 C 0.0454(5) 0.4901(3) 0.0660(2) 0.0588(10) Uani 1 1 d . . . . .
C45 C -0.0991(5) 0.4562(3) 0.0400(2) 0.0624(11) Uani 1 1 d . . . . .
H45 H -0.1646 0.4277 0.0666 0.075 Uiso 1 1 calc R U . . .
C46 C 0.1444(4) 0.5345(3) 0.0266(2) 0.0567(10) Uani 1 1 d . . . . .
C47 C 0.1119(6) 0.3754(3) 0.1356(2) 0.0789(14) Uani 1 1 d . . . . .
H47A H 0.1638 0.3777 0.1809 0.095 Uiso 1 1 calc R U . . .
H47B H 0.0109 0.3467 0.1368 0.095 Uiso 1 1 calc R U . . .
C48 C 0.1727(6) 0.3021(3) 0.0688(2) 0.0891(15) Uani 1 1 d . U . . .
H48A H 0.1226 0.3002 0.0232 0.107 Uiso 1 1 calc R U . . .
H48B H 0.2747 0.3289 0.0683 0.107 Uiso 1 1 calc R U . . .
C49 C 0.1576(8) 0.1930(4) 0.0698(3) 0.129(2) Uani 1 1 d . U . . .
H49A H 0.2111 0.1946 0.1145 0.155 Uiso 1 1 calc R U . . .
H49B H 0.0561 0.1673 0.0725 0.155 Uiso 1 1 calc R U . . .
C50 C 0.2111(9) 0.1211(5) 0.0038(4) 0.173(3) Uani 1 1 d . U . . .
H50A H 0.1965 0.0529 0.0068 0.259 Uiso 1 1 calc R U . . .
H50B H 0.3128 0.1442 0.0022 0.259 Uiso 1 1 calc R U . . .
H50C H 0.1589 0.1193 -0.0406 0.259 Uiso 1 1 calc R U . . .
C51 C 0.0528(5) 0.5513(3) 0.2072(2) 0.0722(12) Uani 1 1 d . . . . .
H51A H -0.0429 0.5136 0.2084 0.087 Uiso 1 1 calc R U . . .
H51B H 0.1115 0.5551 0.2509 0.087 Uiso 1 1 calc R U . . .
C52 C 0.0378(5) 0.6608(3) 0.2135(2) 0.0768(13) Uani 1 1 d . . . . .
H52A H 0.1333 0.6999 0.2136 0.092 Uiso 1 1 calc R U . . .
H52B H -0.0205 0.6580 0.1699 0.092 Uiso 1 1 calc R U . . .
C53 C -0.0313(6) 0.7168(4) 0.2830(3) 0.0954(16) Uani 1 1 d . . . . .
H53A H 0.0327 0.7262 0.3263 0.114 Uiso 1 1 calc R U . . .
H53B H -0.1214 0.6734 0.2856 0.114 Uiso 1 1 calc R U . . .
C54 C -0.0634(7) 0.8211(4) 0.2869(3) 0.138(2) Uani 1 1 d . . . . .
H54A H -0.1104 0.8505 0.3315 0.207 Uiso 1 1 calc R U . . .
H54B H -0.1260 0.8130 0.2439 0.207 Uiso 1 1 calc R U . . .
H54C H 0.0258 0.8663 0.2877 0.207 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.391(5) . ?
C1 C2 1.396(5) . ?
C1 C20 1.457(4) . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.525(5) . ?
C7 C8 1.516(4) . ?
C7 C21 1.550(5) . ?
C7 C25 1.544(5) . ?
C8 C9 1.376(4) . ?
C8 C20 1.410(4) . ?
C9 C10 1.380(4) . ?
C9 H9 0.9300 . ?
C10 C18 1.410(4) . ?
C10 C11 1.455(4) . ?
C11 C16 1.388(5) . ?
C11 C12 1.395(5) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.368(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.528(5) . ?
C17 C18 1.516(4) . ?
C17 C29 1.547(5) . ?
C17 C33 1.542(5) . ?
C18 C19 1.380(4) . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C21 C22 1.517(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.501(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.511(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.517(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.524(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.514(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.514(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.523(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.492(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.509(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.527(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.445(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.381(6) . ?
C37 C42 1.398(5) . ?
C37 C46 1.472(5) . ?
C38 C39 1.388(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.375(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.391(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.513(6) . ?
C43 C44 1.522(5) . ?
C43 C51 1.544(5) . ?
C43 C47 1.549(5) . ?
C44 C45 1.381(5) . ?
C44 C46 1.405(5) . ?
C45 C46 1.385(5) 2_565 ?
C45 H45 0.9300 . ?
C46 C45 1.385(5) 2_565 ?
C47 C48 1.522(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.510(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.470(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.518(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.507(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.507(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 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
C6 C1 C2 120.1(3) . . ?
C6 C1 C20 108.4(3) . . ?
C2 C1 C20 131.5(3) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 C7 111.3(3) . . ?
C5 C6 C7 128.7(3) . . ?
C8 C7 C6 101.0(3) . . ?
C8 C7 C21 110.6(3) . . ?
C6 C7 C21 111.2(3) . . ?
C8 C7 C25 111.9(3) . . ?
C6 C7 C25 112.3(3) . . ?
C21 C7 C25 109.6(3) . . ?
C9 C8 C20 120.6(3) . . ?
C9 C8 C7 128.8(3) . . ?
C20 C8 C7 110.6(3) . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C18 120.3(3) . . ?
C9 C10 C11 131.1(3) . . ?
C18 C10 C11 108.5(3) . . ?
C16 C11 C12 120.1(3) . . ?
C16 C11 C10 108.8(3) . . ?
C12 C11 C10 131.1(3) . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 C17 128.8(3) . . ?
C11 C16 C17 111.0(3) . . ?
C18 C17 C16 101.1(3) . . ?
C18 C17 C29 110.6(3) . . ?
C16 C17 C29 111.5(3) . . ?
C18 C17 C33 113.0(3) . . ?
C16 C17 C33 112.2(3) . . ?
C29 C17 C33 108.4(3) . . ?
C19 C18 C10 121.3(3) . . ?
C19 C18 C17 128.1(3) . . ?
C10 C18 C17 110.5(3) . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 C8 120.9(3) . . ?
C19 C20 C1 130.4(3) . . ?
C8 C20 C1 108.6(3) . . ?
C22 C21 C7 114.4(3) . . ?
C22 C21 H21A 108.7 . . ?
C7 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C7 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 115.3(4) . . ?
C23 C22 H22A 108.4 . . ?
C21 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C21 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 C22 113.0(4) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C7 115.6(3) . . ?
C26 C25 H25A 108.4 . . ?
C7 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C7 C25 H25B 108.4 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 113.0(4) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 113.9(4) . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C17 116.0(3) . . ?
C30 C29 H29A 108.3 . . ?
C17 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C17 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 111.4(4) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 113.3(4) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C17 117.3(3) . . ?
C34 C33 H33A 108.0 . . ?
C17 C33 H33A 108.0 . . ?
C34 C33 H33B 108.0 . . ?
C17 C33 H33B 108.0 . . ?
H33A C33 H33B 107.2 . . ?
C33 C34 C35 111.5(4) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 116.9(5) . . ?
C36 C35 H35A 108.1 . . ?
C34 C35 H35A 108.1 . . ?
C36 C35 H35B 108.1 . . ?
C34 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 121.2(4) . . ?
C38 C37 C46 130.8(4) . . ?
C42 C37 C46 108.0(4) . . ?
C37 C38 C39 118.9(5) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 121.5(5) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C42 119.2(5) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C37 C42 C41 119.1(5) . . ?
C37 C42 C43 111.6(4) . . ?
C41 C42 C43 129.2(4) . . ?
C44 C43 C42 101.3(3) . . ?
C44 C43 C51 111.1(3) . . ?
C42 C43 C51 112.2(3) . . ?
C44 C43 C47 111.3(3) . . ?
C42 C43 C47 111.8(4) . . ?
C51 C43 C47 109.0(3) . . ?
C45 C44 C46 121.0(3) . . ?
C45 C44 C43 128.2(4) . . ?
C46 C44 C43 110.8(4) . . ?
C44 C45 C46 118.4(4) . 2_565 ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 2_565 . ?
C45 C46 C44 120.5(4) 2_565 . ?
C45 C46 C37 131.1(4) 2_565 . ?
C44 C46 C37 108.4(3) . . ?
C48 C47 C43 115.6(4) . . ?
C48 C47 H47A 108.4 . . ?
C43 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C43 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C49 C48 C47 113.0(4) . . ?
C49 C48 H48A 109.0 . . ?
C47 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 C48 113.1(5) . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C48 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C43 116.3(3) . . ?
C52 C51 H51A 108.2 . . ?
C43 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
C43 C51 H51B 108.2 . . ?
H51A C51 H51B 107.4 . . ?
C53 C52 C51 113.0(4) . . ?
C53 C52 H52A 109.0 . . ?
C51 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C52 C53 C54 114.5(4) . . ?
C52 C53 H53A 108.6 . . ?
C54 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
C6 C1 C2 C3 0.1(5) . . . . ?
C20 C1 C2 C3 -178.9(3) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C20 C1 C6 C5 178.5(3) . . . . ?
C2 C1 C6 C7 180.0(3) . . . . ?
C20 C1 C6 C7 -0.7(4) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C6 C7 179.5(4) . . . . ?
C1 C6 C7 C8 -0.6(4) . . . . ?
C5 C6 C7 C8 -179.8(4) . . . . ?
C1 C6 C7 C21 116.8(3) . . . . ?
C5 C6 C7 C21 -62.4(5) . . . . ?
C1 C6 C7 C25 -120.0(3) . . . . ?
C5 C6 C7 C25 60.9(5) . . . . ?
C6 C7 C8 C9 -179.1(3) . . . . ?
C21 C7 C8 C9 63.0(4) . . . . ?
C25 C7 C8 C9 -59.5(5) . . . . ?
C6 C7 C8 C20 1.8(3) . . . . ?
C21 C7 C8 C20 -116.1(3) . . . . ?
C25 C7 C8 C20 121.4(3) . . . . ?
C20 C8 C9 C10 0.4(5) . . . . ?
C7 C8 C9 C10 -178.6(3) . . . . ?
C8 C9 C10 C18 0.5(5) . . . . ?
C8 C9 C10 C11 -179.2(3) . . . . ?
C9 C10 C11 C16 179.3(3) . . . . ?
C18 C10 C11 C16 -0.5(4) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C18 C10 C11 C12 179.2(4) . . . . ?
C16 C11 C12 C13 0.2(5) . . . . ?
C10 C11 C12 C13 -179.5(4) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C13 C14 C15 0.1(7) . . . . ?
C13 C14 C15 C16 -0.1(7) . . . . ?
C14 C15 C16 C11 0.2(6) . . . . ?
C14 C15 C16 C17 179.6(4) . . . . ?
C12 C11 C16 C15 -0.3(5) . . . . ?
C10 C11 C16 C15 179.5(3) . . . . ?
C12 C11 C16 C17 -179.7(3) . . . . ?
C10 C11 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 -179.0(4) . . . . ?
C11 C16 C17 C18 0.4(4) . . . . ?
C15 C16 C17 C29 63.4(5) . . . . ?
C11 C16 C17 C29 -117.2(3) . . . . ?
C15 C16 C17 C33 -58.4(5) . . . . ?
C11 C16 C17 C33 121.0(3) . . . . ?
C9 C10 C18 C19 -0.8(5) . . . . ?
C11 C10 C18 C19 179.0(3) . . . . ?
C9 C10 C18 C17 -179.1(3) . . . . ?
C11 C10 C18 C17 0.7(4) . . . . ?
C16 C17 C18 C19 -178.8(3) . . . . ?
C29 C17 C18 C19 -60.6(5) . . . . ?
C33 C17 C18 C19 61.1(4) . . . . ?
C16 C17 C18 C10 -0.7(3) . . . . ?
C29 C17 C18 C10 117.6(3) . . . . ?
C33 C17 C18 C10 -120.7(3) . . . . ?
C10 C18 C19 C20 0.1(5) . . . . ?
C17 C18 C19 C20 178.0(3) . . . . ?
C18 C19 C20 C8 0.9(5) . . . . ?
C18 C19 C20 C1 -178.7(3) . . . . ?
C9 C8 C20 C19 -1.1(5) . . . . ?
C7 C8 C20 C19 178.0(3) . . . . ?
C9 C8 C20 C1 178.5(3) . . . . ?
C7 C8 C20 C1 -2.3(4) . . . . ?
C6 C1 C20 C19 -178.5(3) . . . . ?
C2 C1 C20 C19 0.6(6) . . . . ?
C6 C1 C20 C8 1.9(4) . . . . ?
C2 C1 C20 C8 -178.9(3) . . . . ?
C8 C7 C21 C22 59.9(4) . . . . ?
C6 C7 C21 C22 -51.5(4) . . . . ?
C25 C7 C21 C22 -176.3(3) . . . . ?
C7 C21 C22 C23 -178.2(4) . . . . ?
C21 C22 C23 C24 -177.5(4) . . . . ?
C8 C7 C25 C26 -58.8(4) . . . . ?
C6 C7 C25 C26 54.0(4) . . . . ?
C21 C7 C25 C26 178.1(3) . . . . ?
C7 C25 C26 C27 -179.8(3) . . . . ?
C25 C26 C27 C28 177.3(4) . . . . ?
C18 C17 C29 C30 -56.8(4) . . . . ?
C16 C17 C29 C30 54.9(4) . . . . ?
C33 C17 C29 C30 178.8(3) . . . . ?
C17 C29 C30 C31 178.2(3) . . . . ?
C29 C30 C31 C32 177.4(4) . . . . ?
C18 C17 C33 C34 60.8(4) . . . . ?
C16 C17 C33 C34 -52.7(4) . . . . ?
C29 C17 C33 C34 -176.2(3) . . . . ?
C17 C33 C34 C35 171.4(4) . . . . ?
C33 C34 C35 C36 -171.2(5) . . . . ?
C42 C37 C38 C39 -0.8(6) . . . . ?
C46 C37 C38 C39 -179.8(4) . . . . ?
C37 C38 C39 C40 0.8(7) . . . . ?
C38 C39 C40 C41 0.3(8) . . . . ?
C39 C40 C41 C42 -1.4(7) . . . . ?
C38 C37 C42 C41 -0.4(6) . . . . ?
C46 C37 C42 C41 178.9(4) . . . . ?
C38 C37 C42 C43 -178.2(4) . . . . ?
C46 C37 C42 C43 1.0(4) . . . . ?
C40 C41 C42 C37 1.5(6) . . . . ?
C40 C41 C42 C43 178.9(4) . . . . ?
C37 C42 C43 C44 -0.8(4) . . . . ?
C41 C42 C43 C44 -178.3(4) . . . . ?
C37 C42 C43 C51 -119.3(4) . . . . ?
C41 C42 C43 C51 63.1(5) . . . . ?
C37 C42 C43 C47 117.9(4) . . . . ?
C41 C42 C43 C47 -59.7(5) . . . . ?
C42 C43 C44 C45 -179.1(4) . . . . ?
C51 C43 C44 C45 -59.8(5) . . . . ?
C47 C43 C44 C45 61.9(6) . . . . ?
C42 C43 C44 C46 0.2(4) . . . . ?
C51 C43 C44 C46 119.6(4) . . . . ?
C47 C43 C44 C46 -118.7(4) . . . . ?
C46 C44 C45 C46 0.8(6) . . . 2_565 ?
C43 C44 C45 C46 -179.8(4) . . . 2_565 ?
C45 C44 C46 C45 -0.9(6) . . . 2_565 ?
C43 C44 C46 C45 179.7(3) . . . 2_565 ?
C45 C44 C46 C37 179.8(3) . . . . ?
C43 C44 C46 C37 0.3(4) . . . . ?
C38 C37 C46 C45 -1.0(7) . . . 2_565 ?
C42 C37 C46 C45 179.9(4) . . . 2_565 ?
C38 C37 C46 C44 178.3(4) . . . . ?
C42 C37 C46 C44 -0.8(4) . . . . ?
C44 C43 C47 C48 56.3(5) . . . . ?
C42 C43 C47 C48 -56.2(5) . . . . ?
C51 C43 C47 C48 179.2(4) . . . . ?
C43 C47 C48 C49 -178.5(5) . . . . ?
C47 C48 C49 C50 177.7(6) . . . . ?
C44 C43 C51 C52 -50.9(5) . . . . ?
C42 C43 C51 C52 61.7(5) . . . . ?
C47 C43 C51 C52 -173.9(4) . . . . ?
C43 C51 C52 C53 179.1(4) . . . . ?
C51 C52 C53 C54 -173.5(5) . . . . ?

_refine_diff_density_max         0.253
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.034

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_1326m
_database_code_depnum_ccdc_archive 'CCDC 1568966'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H42'
_chemical_formula_sum            'C42 H42'
_chemical_formula_weight         546.75

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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   15.416(2)
_cell_length_b                   20.078(2)
_cell_length_c                   12.162(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.63(2)
_cell_angle_gamma                90
_cell_volume                     3304.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2075
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method       
;
Rotation method data acquisition using omega scans.
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6266
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.785
_diffrn_reflns_theta_max         25.185
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3703
_reflns_number_gt                2729
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.246
_reflns_Friedel_fraction_max     0.247
_reflns_Friedel_fraction_full    0.245

_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       
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_cell_refinement       
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction        
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0467P)²+0.8436P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 521 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -6.3(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3703
_refine_ls_number_parameters     379
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.2604(2) 0.26745(17) 0.6196(3) 0.0458(9) Uani 1 1 d . . . . .
C2 C 0.1636(3) 0.2662(2) 0.6285(3) 0.0514(10) Uani 1 1 d . . . . .
C3 C 0.0894(3) 0.3128(2) 0.5868(4) 0.0680(12) Uani 1 1 d . . . . .
H3 H 0.0937 0.3519 0.5487 0.082 Uiso 1 1 calc R U . . .
C4 C 0.0080(3) 0.3002(3) 0.6030(5) 0.0834(15) Uani 1 1 d . . . . .
H4 H -0.0431 0.3311 0.5753 0.100 Uiso 1 1 calc R U . . .
C5 C 0.0018(3) 0.2424(3) 0.6596(5) 0.0826(15) Uani 1 1 d . . . . .
H5 H -0.0537 0.2348 0.6692 0.099 Uiso 1 1 calc R U . . .
C6 C 0.0756(3) 0.1959(2) 0.7020(4) 0.0680(12) Uani 1 1 d . . . . .
H6 H 0.0709 0.1570 0.7404 0.082 Uiso 1 1 calc R U . . .
C7 C 0.1579(3) 0.2079(2) 0.6863(3) 0.0535(10) Uani 1 1 d . . . . .
C8 C 0.2464(3) 0.16769(19) 0.7203(3) 0.0507(10) Uani 1 1 d . . . . .
C9 C 0.2726(3) 0.1050(2) 0.7758(4) 0.0609(11) Uani 1 1 d . . . . .
H9 H 0.2318 0.0824 0.7998 0.073 Uiso 1 1 calc R U . . .
C10 C 0.3606(3) 0.07731(19) 0.7943(3) 0.0558(10) Uani 1 1 d . . . . .
C11 C 0.4220(3) 0.11192(17) 0.7591(3) 0.0492(9) Uani 1 1 d . . . . .
C12 C 0.3958(3) 0.17436(18) 0.7030(3) 0.0487(9) Uani 1 1 d . . . . .
H12 H 0.4367 0.1972 0.6792 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3071(3) 0.20143(17) 0.6836(3) 0.0454(9) Uani 1 1 d . . . . .
C14 C 0.5093(3) 0.07052(19) 0.7893(3) 0.0546(10) Uani 1 1 d . . . . .
C15 C 0.5907(3) 0.0825(2) 0.7735(4) 0.0671(12) Uani 1 1 d . . . . .
H15 H 0.5985 0.1233 0.7429 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6603(4) 0.0329(2) 0.8040(5) 0.0828(14) Uani 1 1 d . . . . .
H16 H 0.7150 0.0398 0.7922 0.099 Uiso 1 1 calc R U . . .
C17 C 0.6496(4) -0.0269(3) 0.8518(6) 0.1035(19) Uani 1 1 d . . . . .
H17 H 0.6973 -0.0599 0.8726 0.124 Uiso 1 1 calc R U . . .
C18 C 0.5685(4) -0.0382(2) 0.8690(6) 0.0987(18) Uani 1 1 d . . . . .
H18 H 0.5614 -0.0787 0.9010 0.118 Uiso 1 1 calc R U . . .
C19 C 0.4984(3) 0.0107(2) 0.8386(4) 0.0690(12) Uani 1 1 d . . . . .
C20 C 0.4035(3) 0.0096(2) 0.8480(4) 0.0712(13) Uani 1 1 d . . . . .
C21 C 0.3345(4) -0.0464(2) 0.7679(5) 0.0973(17) Uani 1 1 d . . . . .
H21A H 0.3631 -0.0887 0.8037 0.146 Uiso 1 1 calc R U . . .
H21B H 0.2716 -0.0420 0.7655 0.146 Uiso 1 1 calc R U . . .
H21C H 0.3257 -0.0436 0.6843 0.146 Uiso 1 1 calc R U . . .
C22 C 0.4245(5) 0.0024(3) 0.9853(5) 0.110(2) Uani 1 1 d . . . . .
H22A H 0.4515 -0.0409 1.0161 0.166 Uiso 1 1 calc R U . . .
H22B H 0.4710 0.0359 1.0359 0.166 Uiso 1 1 calc R U . . .
H22C H 0.3641 0.0079 0.9889 0.166 Uiso 1 1 calc R U . . .
C23 C 0.2399(2) 0.26442(17) 0.4835(3) 0.0433(9) Uani 1 1 d . . . . .
C24 C 0.1564(3) 0.2333(2) 0.3918(4) 0.0590(11) Uani 1 1 d . . . . .
H24 H 0.1113 0.2149 0.4136 0.071 Uiso 1 1 calc R U . . .
C25 C 0.1376(3) 0.22850(19) 0.2691(4) 0.0577(11) Uani 1 1 d . . . . .
H25 H 0.0811 0.2062 0.2115 0.069 Uiso 1 1 calc R U . . .
C26 C 0.1997(2) 0.25561(17) 0.2291(3) 0.0458(9) Uani 1 1 d . . . . .
C27 C 0.2853(3) 0.2843(2) 0.3219(4) 0.0584(11) Uani 1 1 d . . . . .
H27 H 0.3315 0.3011 0.3007 0.070 Uiso 1 1 calc R U . . .
C28 C 0.3043(3) 0.2887(2) 0.4448(4) 0.0549(10) Uani 1 1 d . . . . .
H28 H 0.3626 0.3087 0.5034 0.066 Uiso 1 1 calc R U . . .
C29 C 0.3213(3) 0.32825(17) 0.6914(3) 0.0456(9) Uani 1 1 d . . . . .
C30 C 0.3951(3) 0.32422(19) 0.8140(4) 0.0562(10) Uani 1 1 d . . . . .
H30 H 0.4099 0.2832 0.8544 0.067 Uiso 1 1 calc R U . . .
C31 C 0.4477(3) 0.3802(2) 0.8785(4) 0.0597(11) Uani 1 1 d . . . . .
H31 H 0.4970 0.3756 0.9611 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4293(3) 0.44227(18) 0.8242(3) 0.0482(9) Uani 1 1 d . . . . .
C33 C 0.3522(3) 0.44644(19) 0.7016(4) 0.0560(10) Uani 1 1 d . . . . .
H33 H 0.3353 0.4878 0.6626 0.067 Uiso 1 1 calc R U . . .
C34 C 0.3001(3) 0.39090(18) 0.6365(4) 0.0550(10) Uani 1 1 d . . . . .
H34 H 0.2500 0.3956 0.5543 0.066 Uiso 1 1 calc R U . . .
C35 C 0.1762(3) 0.25311(19) 0.0913(4) 0.0557(10) Uani 1 1 d . . . . .
C36 C 0.0649(3) 0.2558(3) 0.0041(4) 0.1023(18) Uani 1 1 d . . . . .
H36A H 0.0385 0.2958 0.0201 0.153 Uiso 1 1 calc R U . . .
H36B H 0.0520 0.2557 -0.0813 0.153 Uiso 1 1 calc R U . . .
H36C H 0.0341 0.2177 0.0187 0.153 Uiso 1 1 calc R U . . .
C37 C 0.2202(4) 0.1901(2) 0.0680(5) 0.0924(16) Uani 1 1 d . . . . .
H37A H 0.2901 0.1893 0.1236 0.139 Uiso 1 1 calc R U . . .
H37B H 0.1901 0.1517 0.0829 0.139 Uiso 1 1 calc R U . . .
H37C H 0.2080 0.1897 -0.0171 0.139 Uiso 1 1 calc R U . . .
C38 C 0.2204(4) 0.3129(2) 0.0566(4) 0.0842(14) Uani 1 1 d . . . . .
H38A H 0.1940 0.3534 0.0704 0.126 Uiso 1 1 calc R U . . .
H38B H 0.2910 0.3127 0.1078 0.126 Uiso 1 1 calc R U . . .
H38C H 0.2039 0.3099 -0.0300 0.126 Uiso 1 1 calc R U . . .
C39 C 0.4933(3) 0.5019(2) 0.8959(4) 0.0612(11) Uani 1 1 d . . . . .
C40 C 0.4978(6) 0.5081(3) 1.0223(6) 0.130(3) Uani 1 1 d . . . . .
H40A H 0.4323 0.5142 1.0111 0.195 Uiso 1 1 calc R U . . .
H40B H 0.5260 0.4684 1.0701 0.195 Uiso 1 1 calc R U . . .
H40C H 0.5380 0.5458 1.0662 0.195 Uiso 1 1 calc R U . . .
C41 C 0.4517(4) 0.5668(2) 0.8235(6) 0.1000(18) Uani 1 1 d . . . . .
H41A H 0.4483 0.5637 0.7428 0.150 Uiso 1 1 calc R U . . .
H41B H 0.3866 0.5743 0.8130 0.150 Uiso 1 1 calc R U . . .
H41C H 0.4939 0.6032 0.8694 0.150 Uiso 1 1 calc R U . . .
C42 C 0.5957(4) 0.4922(3) 0.9101(6) 0.109(2) Uani 1 1 d . . . . .
H42A H 0.5911 0.4884 0.8288 0.164 Uiso 1 1 calc R U . . .
H42B H 0.6365 0.5297 0.9534 0.164 Uiso 1 1 calc R U . . .
H42C H 0.6245 0.4524 0.9573 0.164 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C23 1.531(5) . ?
C1 C13 1.531(5) . ?
C1 C29 1.532(5) . ?
C1 C2 1.547(5) . ?
C2 C3 1.374(5) . ?
C2 C7 1.389(5) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.465(5) . ?
C8 C13 1.390(5) . ?
C8 C9 1.393(5) . ?
C9 C10 1.382(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(5) . ?
C10 C20 1.516(6) . ?
C11 C12 1.392(5) . ?
C11 C14 1.470(5) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9300 . ?
C14 C15 1.379(6) . ?
C14 C19 1.388(6) . ?
C15 C16 1.380(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.522(6) . ?
C20 C21 1.534(6) . ?
C20 C22 1.547(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.375(5) . ?
C23 C24 1.384(5) . ?
C24 C25 1.381(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(5) . ?
C26 C35 1.536(5) . ?
C27 C28 1.382(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.378(5) . ?
C29 C34 1.388(5) . ?
C30 C31 1.388(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.395(5) . ?
C32 C39 1.531(5) . ?
C33 C34 1.380(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C37 1.524(5) . ?
C35 C36 1.526(6) . ?
C35 C38 1.535(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
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 C40 1.511(7) . ?
C39 C42 1.516(7) . ?
C39 C41 1.531(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
C23 C1 C13 108.6(3) . . ?
C23 C1 C29 113.6(3) . . ?
C13 C1 C29 113.0(3) . . ?
C23 C1 C2 111.6(3) . . ?
C13 C1 C2 100.7(3) . . ?
C29 C1 C2 108.7(3) . . ?
C3 C2 C7 121.1(4) . . ?
C3 C2 C1 128.6(4) . . ?
C7 C2 C1 110.3(3) . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 118.5(4) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C2 C7 C6 120.0(4) . . ?
C2 C7 C8 109.3(3) . . ?
C6 C7 C8 130.8(4) . . ?
C13 C8 C9 120.8(4) . . ?
C13 C8 C7 108.7(3) . . ?
C9 C8 C7 130.5(4) . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 C20 128.5(4) . . ?
C11 C10 C20 111.1(4) . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 C14 130.4(4) . . ?
C10 C11 C14 108.4(3) . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C8 121.1(3) . . ?
C12 C13 C1 127.8(3) . . ?
C8 C13 C1 111.1(3) . . ?
C15 C14 C19 121.2(4) . . ?
C15 C14 C11 130.6(4) . . ?
C19 C14 C11 108.2(4) . . ?
C14 C15 C16 118.6(4) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.5(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C14 119.5(5) . . ?
C18 C19 C20 129.1(4) . . ?
C14 C19 C20 111.4(4) . . ?
C10 C20 C19 101.0(3) . . ?
C10 C20 C21 111.0(3) . . ?
C19 C20 C21 111.2(4) . . ?
C10 C20 C22 111.8(4) . . ?
C19 C20 C22 111.8(4) . . ?
C21 C20 C22 109.9(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 115.4(3) . . ?
C28 C23 C1 123.1(3) . . ?
C24 C23 C1 121.3(3) . . ?
C25 C24 C23 122.3(4) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C26 C25 C24 122.2(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 115.4(3) . . ?
C25 C26 C35 122.1(3) . . ?
C27 C26 C35 122.5(3) . . ?
C28 C27 C26 122.2(4) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C23 C28 C27 122.3(3) . . ?
C23 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C30 C29 C34 117.1(4) . . ?
C30 C29 C1 122.2(3) . . ?
C34 C29 C1 120.6(3) . . ?
C29 C30 C31 121.3(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 122.2(4) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C33 116.2(3) . . ?
C31 C32 C39 120.5(4) . . ?
C33 C32 C39 123.2(3) . . ?
C34 C33 C32 121.9(4) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C29 121.2(4) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C37 C35 C36 110.7(4) . . ?
C37 C35 C26 109.7(3) . . ?
C36 C35 C26 110.9(3) . . ?
C37 C35 C38 107.6(4) . . ?
C36 C35 C38 106.3(4) . . ?
C26 C35 C38 111.7(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C42 110.9(5) . . ?
C40 C39 C41 108.5(4) . . ?
C42 C39 C41 107.6(4) . . ?
C40 C39 C32 110.3(4) . . ?
C42 C39 C32 108.5(3) . . ?
C41 C39 C32 111.1(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
C23 C1 C2 C3 -65.1(5) . . . . ?
C13 C1 C2 C3 179.9(4) . . . . ?
C29 C1 C2 C3 61.0(5) . . . . ?
C23 C1 C2 C7 114.1(3) . . . . ?
C13 C1 C2 C7 -0.9(4) . . . . ?
C29 C1 C2 C7 -119.8(3) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
C1 C2 C3 C4 178.7(4) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C3 C2 C7 C6 0.4(6) . . . . ?
C1 C2 C7 C6 -178.8(3) . . . . ?
C3 C2 C7 C8 179.8(4) . . . . ?
C1 C2 C7 C8 0.5(4) . . . . ?
C5 C6 C7 C2 -0.1(6) . . . . ?
C5 C6 C7 C8 -179.2(4) . . . . ?
C2 C7 C8 C13 0.2(4) . . . . ?
C6 C7 C8 C13 179.4(4) . . . . ?
C2 C7 C8 C9 -177.7(4) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C13 C8 C9 C10 0.4(6) . . . . ?
C7 C8 C9 C10 178.1(4) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C8 C9 C10 C20 -177.7(4) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C20 C10 C11 C12 177.6(3) . . . . ?
C9 C10 C11 C14 -179.8(4) . . . . ?
C20 C10 C11 C14 -1.2(4) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C14 C11 C12 C13 178.8(4) . . . . ?
C11 C12 C13 C8 0.7(5) . . . . ?
C11 C12 C13 C1 -177.4(3) . . . . ?
C9 C8 C13 C12 -1.1(5) . . . . ?
C7 C8 C13 C12 -179.2(3) . . . . ?
C9 C8 C13 C1 177.3(3) . . . . ?
C7 C8 C13 C1 -0.9(4) . . . . ?
C23 C1 C13 C12 62.0(5) . . . . ?
C29 C1 C13 C12 -64.9(5) . . . . ?
C2 C1 C13 C12 179.3(3) . . . . ?
C23 C1 C13 C8 -116.2(3) . . . . ?
C29 C1 C13 C8 116.8(3) . . . . ?
C2 C1 C13 C8 1.1(4) . . . . ?
C12 C11 C14 C15 1.8(7) . . . . ?
C10 C11 C14 C15 -179.6(4) . . . . ?
C12 C11 C14 C19 -176.7(4) . . . . ?
C10 C11 C14 C19 1.9(4) . . . . ?
C19 C14 C15 C16 2.0(6) . . . . ?
C11 C14 C15 C16 -176.3(4) . . . . ?
C14 C15 C16 C17 -1.3(7) . . . . ?
C15 C16 C17 C18 0.5(9) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C18 C19 C14 0.9(8) . . . . ?
C17 C18 C19 C20 179.4(5) . . . . ?
C15 C14 C19 C18 -1.8(6) . . . . ?
C11 C14 C19 C18 176.9(4) . . . . ?
C15 C14 C19 C20 179.4(4) . . . . ?
C11 C14 C19 C20 -1.9(5) . . . . ?
C9 C10 C20 C19 178.6(4) . . . . ?
C11 C10 C20 C19 0.1(4) . . . . ?
C9 C10 C20 C21 60.7(6) . . . . ?
C11 C10 C20 C21 -117.8(4) . . . . ?
C9 C10 C20 C22 -62.4(6) . . . . ?
C11 C10 C20 C22 119.1(4) . . . . ?
C18 C19 C20 C10 -177.5(5) . . . . ?
C14 C19 C20 C10 1.1(5) . . . . ?
C18 C19 C20 C21 -59.7(6) . . . . ?
C14 C19 C20 C21 118.9(4) . . . . ?
C18 C19 C20 C22 63.5(7) . . . . ?
C14 C19 C20 C22 -117.9(4) . . . . ?
C13 C1 C23 C28 -94.7(4) . . . . ?
C29 C1 C23 C28 31.9(5) . . . . ?
C2 C1 C23 C28 155.2(3) . . . . ?
C13 C1 C23 C24 81.6(4) . . . . ?
C29 C1 C23 C24 -151.8(3) . . . . ?
C2 C1 C23 C24 -28.5(5) . . . . ?
C28 C23 C24 C25 -1.8(6) . . . . ?
C1 C23 C24 C25 -178.4(4) . . . . ?
C23 C24 C25 C26 -1.3(6) . . . . ?
C24 C25 C26 C27 3.9(6) . . . . ?
C24 C25 C26 C35 -177.1(4) . . . . ?
C25 C26 C27 C28 -3.5(6) . . . . ?
C35 C26 C27 C28 177.5(4) . . . . ?
C24 C23 C28 C27 2.1(6) . . . . ?
C1 C23 C28 C27 178.7(4) . . . . ?
C26 C27 C28 C23 0.5(6) . . . . ?
C23 C1 C29 C30 -139.6(3) . . . . ?
C13 C1 C29 C30 -15.4(5) . . . . ?
C2 C1 C29 C30 95.5(4) . . . . ?
C23 C1 C29 C34 43.9(5) . . . . ?
C13 C1 C29 C34 168.2(3) . . . . ?
C2 C1 C29 C34 -81.0(4) . . . . ?
C34 C29 C30 C31 -1.7(6) . . . . ?
C1 C29 C30 C31 -178.3(3) . . . . ?
C29 C30 C31 C32 0.1(6) . . . . ?
C30 C31 C32 C33 2.1(6) . . . . ?
C30 C31 C32 C39 -176.1(4) . . . . ?
C31 C32 C33 C34 -2.7(5) . . . . ?
C39 C32 C33 C34 175.5(4) . . . . ?
C32 C33 C34 C29 1.2(6) . . . . ?
C30 C29 C34 C33 1.1(6) . . . . ?
C1 C29 C34 C33 177.8(3) . . . . ?
C25 C26 C35 C37 -90.4(5) . . . . ?
C27 C26 C35 C37 88.6(5) . . . . ?
C25 C26 C35 C36 32.1(5) . . . . ?
C27 C26 C35 C36 -148.9(4) . . . . ?
C25 C26 C35 C38 150.4(4) . . . . ?
C27 C26 C35 C38 -30.6(5) . . . . ?
C31 C32 C39 C40 -52.9(6) . . . . ?
C33 C32 C39 C40 129.0(5) . . . . ?
C31 C32 C39 C42 68.7(5) . . . . ?
C33 C32 C39 C42 -109.4(5) . . . . ?
C31 C32 C39 C41 -173.2(4) . . . . ?
C33 C32 C39 C41 8.7(5) . . . . ?

_refine_diff_density_max         0.134
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.039

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_1331m
_database_code_depnum_ccdc_archive 'CCDC 1568964'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22'
_chemical_formula_sum            'C24 H22'
_chemical_formula_weight         310.41

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.7189(8)
_cell_length_b                   13.926(1)
_cell_length_c                   19.061(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1783.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1625
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.70

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method       
;
Rotation method data acquisition using omega scans.
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5347
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.925
_diffrn_reflns_theta_max         25.184
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1600
_reflns_number_gt                1157
_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       
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_cell_refinement       
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction        
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0228P)²+1.2856P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1600
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_restrained_S_all      1.320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.0535(4) -0.08642(18) 0.52987(13) 0.0383(6) Uani 1 1 d . . . . .
C2 C 0.1523(4) -0.05695(19) 0.46937(13) 0.0410(7) Uani 1 1 d . . . . .
H2 H 0.2522 -0.0943 0.4495 0.049 Uiso 1 1 calc R U . . .
C3 C 0.0965(4) 0.03000(18) 0.43974(13) 0.0369(6) Uani 1 1 d . . . . .
C4 C 0.1780(4) 0.0775(2) 0.37392(14) 0.0423(7) Uani 1 1 d . . . . .
C5 C 0.0549(4) 0.16928(19) 0.37130(14) 0.0430(7) Uani 1 1 d . . . . .
C6 C 0.0599(5) 0.2431(2) 0.32276(16) 0.0578(8) Uani 1 1 d . . . . .
H6 H 0.1463 0.2404 0.2847 0.069 Uiso 1 1 calc R U . . .
C7 C -0.0659(5) 0.3210(2) 0.33173(18) 0.0633(9) Uani 1 1 d . . . . .
H7 H -0.0637 0.3707 0.2991 0.076 Uiso 1 1 calc R U . . .
C8 C -0.1940(5) 0.3263(2) 0.38787(17) 0.0610(9) Uani 1 1 d . . . . .
H8 H -0.2758 0.3796 0.3932 0.073 Uiso 1 1 calc R U . . .
C9 C -0.2016(4) 0.2525(2) 0.43644(16) 0.0508(7) Uani 1 1 d . . . . .
H9 H -0.2885 0.2556 0.4743 0.061 Uiso 1 1 calc R U . . .
C10 C -0.0777(4) 0.17372(18) 0.42775(13) 0.0390(6) Uani 1 1 d . . . . .
C11 C 0.4013(4) 0.0995(2) 0.38112(17) 0.0621(9) Uani 1 1 d . . . . .
H11A H 0.4484 0.1294 0.3389 0.093 Uiso 1 1 calc R U . . .
H11B H 0.4220 0.1421 0.4201 0.093 Uiso 1 1 calc R U . . .
H11C H 0.4730 0.0408 0.3889 0.093 Uiso 1 1 calc R U . . .
C12 C 0.1408(5) 0.0152(2) 0.30920(14) 0.0589(9) Uani 1 1 d . . . . .
H12A H 0.1935 0.0468 0.2684 0.088 Uiso 1 1 calc R U . . .
H12B H 0.2053 -0.0457 0.3151 0.088 Uiso 1 1 calc R U . . .
H12C H 0.0003 0.0056 0.3034 0.088 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.392(3) . ?
C1 C3 1.403(3) 5_556 ?
C1 C10 1.469(3) 5_556 ?
C2 C3 1.388(3) . ?
C2 H2 0.9300 . ?
C3 C1 1.403(3) 5_556 ?
C3 C4 1.520(3) . ?
C4 C5 1.523(4) . ?
C4 C12 1.528(4) . ?
C4 C11 1.538(4) . ?
C5 C6 1.383(4) . ?
C5 C10 1.398(4) . ?
C6 C7 1.386(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9300 . ?
C10 C1 1.469(3) 5_556 ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
C2 C1 C3 121.3(2) . 5_556 ?
C2 C1 C10 130.3(2) . 5_556 ?
C3 C1 C10 108.4(2) 5_556 5_556 ?
C3 C2 C1 117.8(2) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C1 121.0(2) . 5_556 ?
C2 C3 C4 128.2(2) . . ?
C1 C3 C4 110.8(2) 5_556 . ?
C3 C4 C5 101.4(2) . . ?
C3 C4 C12 111.1(2) . . ?
C5 C4 C12 111.2(2) . . ?
C3 C4 C11 111.4(2) . . ?
C5 C4 C11 111.4(2) . . ?
C12 C4 C11 110.2(2) . . ?
C6 C5 C10 119.8(3) . . ?
C6 C5 C4 129.2(3) . . ?
C10 C5 C4 111.0(2) . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C5 120.6(2) . . ?
C9 C10 C1 130.9(3) . 5_556 ?
C5 C10 C1 108.4(2) . 5_556 ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
C3 C1 C2 C3 -0.4(4) 5_556 . . . ?
C10 C1 C2 C3 179.5(2) 5_556 . . . ?
C1 C2 C3 C1 0.4(4) . . . 5_556 ?
C1 C2 C3 C4 -179.2(2) . . . . ?
C2 C3 C4 C5 -179.9(2) . . . . ?
C1 C3 C4 C5 0.5(3) 5_556 . . . ?
C2 C3 C4 C12 61.9(3) . . . . ?
C1 C3 C4 C12 -117.7(2) 5_556 . . . ?
C2 C3 C4 C11 -61.3(4) . . . . ?
C1 C3 C4 C11 119.1(3) 5_556 . . . ?
C3 C4 C5 C6 -179.8(3) . . . . ?
C12 C4 C5 C6 -61.7(4) . . . . ?
C11 C4 C5 C6 61.6(4) . . . . ?
C3 C4 C5 C10 0.1(3) . . . . ?
C12 C4 C5 C10 118.3(2) . . . . ?
C11 C4 C5 C10 -118.4(3) . . . . ?
C10 C5 C6 C7 0.8(4) . . . . ?
C4 C5 C6 C7 -179.2(3) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C5 0.8(4) . . . . ?
C8 C9 C10 C1 179.9(3) . . . 5_556 ?
C6 C5 C10 C9 -1.4(4) . . . . ?
C4 C5 C10 C9 178.6(2) . . . . ?
C6 C5 C10 C1 179.3(2) . . . 5_556 ?
C4 C5 C10 C1 -0.7(3) . . . 5_556 ?

_refine_diff_density_max         0.156
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.038

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_1330m
_database_code_depnum_ccdc_archive 'CCDC 1568962'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H78'
_chemical_formula_sum            'C52 H78'
_chemical_formula_weight         703.14

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                   8.502(1)
_cell_length_b                   10.722(2)
_cell_length_c                   14.069(2)
_cell_angle_alpha                82.38(2)
_cell_angle_beta                 73.88(2)
_cell_angle_gamma                75.30(2)
_cell_volume                     1189.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1203
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.79

_exptl_crystal_description       needle
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.982
_exptl_crystal_F_000             390
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.054
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method       
;
Rotation method data acquisition using omega scans.
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7498
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.560
_diffrn_reflns_theta_max         25.184
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             4106
_reflns_number_gt                2032
_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       
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_cell_refinement       
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction        
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+2.6227P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4106
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2632
_refine_ls_R_factor_gt           0.1538
_refine_ls_wR_factor_ref         0.2368
_refine_ls_wR_factor_gt          0.2016
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_restrained_S_all      1.273
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.5487(7) 0.5888(5) 0.0456(4) 0.0377(14) Uani 1 1 d . . . . .
H1 H 0.5819 0.6471 0.0750 0.045 Uiso 1 1 calc R U . . .
C2 C 0.4057(7) 0.6252(5) 0.0121(4) 0.0358(13) Uani 1 1 d . . . . .
C3 C 0.3568(7) 0.5381(5) -0.0344(4) 0.0374(14) Uani 1 1 d . . . . .
C4 C 0.2009(7) 0.6046(5) -0.0631(4) 0.0414(15) Uani 1 1 d . . . . .
C5 C 0.1026(7) 0.5625(6) -0.1099(4) 0.0493(17) Uani 1 1 d . . . . .
H5 H 0.1332 0.4784 -0.1296 0.059 Uiso 1 1 calc R U . . .
C6 C -0.0416(8) 0.6462(7) -0.1274(5) 0.0604(19) Uani 1 1 d . . . . .
H6 H -0.1073 0.6182 -0.1594 0.072 Uiso 1 1 calc R U . . .
C7 C -0.0881(8) 0.7703(7) -0.0977(6) 0.072(2) Uani 1 1 d . . . . .
H7 H -0.1865 0.8252 -0.1083 0.086 Uiso 1 1 calc R U . . .
C8 C 0.0105(8) 0.8141(6) -0.0520(5) 0.065(2) Uani 1 1 d . . . . .
H8 H -0.0199 0.8989 -0.0337 0.078 Uiso 1 1 calc R U . . .
C9 C 0.1539(7) 0.7317(5) -0.0337(4) 0.0442(15) Uani 1 1 d . . . . .
C10 C 0.2798(7) 0.7566(5) 0.0166(4) 0.0437(15) Uani 1 1 d . . . . .
C11 C 0.3641(7) 0.8672(5) -0.0380(5) 0.0495(16) Uani 1 1 d . . . . .
H11A H 0.2799 0.9479 -0.0297 0.059 Uiso 1 1 calc R U . . .
H11B H 0.4494 0.8726 -0.0060 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4450(8) 0.8548(6) -0.1476(5) 0.0622(19) Uani 1 1 d . . . . .
H12A H 0.3658 0.8360 -0.1786 0.075 Uiso 1 1 calc R U . . .
H12B H 0.5422 0.7827 -0.1561 0.075 Uiso 1 1 calc R U . . .
C13 C 0.5004(9) 0.9771(6) -0.1998(5) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.4032 1.0492 -0.1897 0.084 Uiso 1 1 calc R U . . .
H23 H 0.5805 0.9949 -0.1690 0.084 Uiso 1 1 calc R U . . .
C14 C 0.5788(11) 0.9695(8) -0.3091(6) 0.092(3) Uani 1 1 d . . . . .
H14A H 0.4983 0.9519 -0.3398 0.110 Uiso 1 1 calc R U . . .
H14B H 0.6753 0.8968 -0.3190 0.110 Uiso 1 1 calc R U . . .
C15 C 0.6350(12) 1.0884(8) -0.3618(6) 0.098(3) Uani 1 1 d . . . . .
H15A H 0.7155 1.1066 -0.3314 0.118 Uiso 1 1 calc R U . . .
H15B H 0.5388 1.1613 -0.3532 0.118 Uiso 1 1 calc R U . . .
C16 C 0.7153(12) 1.0748(9) -0.4725(6) 0.111(3) Uani 1 1 d . . . . .
H16A H 0.8046 0.9970 -0.4807 0.134 Uiso 1 1 calc R U . . .
H16B H 0.6313 1.0636 -0.5033 0.134 Uiso 1 1 calc R U . . .
C17 C 0.7843(14) 1.1824(10) -0.5248(7) 0.135(4) Uani 1 1 d . . . . .
H17A H 0.8684 1.1937 -0.4942 0.162 Uiso 1 1 calc R U . . .
H17B H 0.6951 1.2603 -0.5169 0.162 Uiso 1 1 calc R U . . .
C18 C 0.8635(14) 1.1675(11) -0.6341(7) 0.162(5) Uani 1 1 d . . . . .
H18A H 0.9092 1.2412 -0.6629 0.243 Uiso 1 1 calc R U . . .
H18B H 0.7798 1.1615 -0.6661 0.243 Uiso 1 1 calc R U . . .
H18C H 0.9518 1.0905 -0.6430 0.243 Uiso 1 1 calc R U . . .
C19 C 0.1935(8) 0.7896(6) 0.1262(4) 0.0524(17) Uani 1 1 d . . . . .
H19A H 0.2796 0.7933 0.1580 0.063 Uiso 1 1 calc R U . . .
H19B H 0.1197 0.8750 0.1262 0.063 Uiso 1 1 calc R U . . .
C20 C 0.0921(9) 0.6959(6) 0.1877(5) 0.065(2) Uani 1 1 d . . . . .
H20A H 0.1664 0.6110 0.1901 0.078 Uiso 1 1 calc R U . . .
H20B H 0.0079 0.6898 0.1550 0.078 Uiso 1 1 calc R U . . .
C21 C 0.0048(9) 0.7333(7) 0.2929(5) 0.074(2) Uani 1 1 d . . . . .
H21A H 0.0893 0.7351 0.3267 0.088 Uiso 1 1 calc R U . . .
H21B H -0.0653 0.8199 0.2906 0.088 Uiso 1 1 calc R U . . .
C22 C -0.1031(10) 0.6429(8) 0.3525(5) 0.085(2) Uani 1 1 d . . . . .
H22A H -0.1916 0.6455 0.3206 0.102 Uiso 1 1 calc R U . . .
H22B H -0.0343 0.5555 0.3506 0.102 Uiso 1 1 calc R U . . .
C23 C -0.1830(10) 0.6728(8) 0.4597(6) 0.091(3) Uani 1 1 d . . . . .
H23A H -0.0948 0.6716 0.4915 0.109 Uiso 1 1 calc R U . . .
H23B H -0.2537 0.7596 0.4617 0.109 Uiso 1 1 calc R U . . .
C24 C -0.2877(10) 0.5802(8) 0.5183(6) 0.091(3) Uani 1 1 d . . . . .
H24A H -0.3782 0.5840 0.4878 0.109 Uiso 1 1 calc R U . . .
H24B H -0.2179 0.4931 0.5138 0.109 Uiso 1 1 calc R U . . .
C25 C -0.3621(12) 0.6051(9) 0.6252(6) 0.107(3) Uani 1 1 d . . . . .
H25A H -0.4286 0.6932 0.6300 0.129 Uiso 1 1 calc R U . . .
H25B H -0.2715 0.5978 0.6565 0.129 Uiso 1 1 calc R U . . .
C26 C -0.4714(12) 0.5150(10) 0.6818(6) 0.129(4) Uani 1 1 d . . . . .
H26A H -0.5653 0.5251 0.6539 0.194 Uiso 1 1 calc R U . . .
H26B H -0.5116 0.5352 0.7501 0.194 Uiso 1 1 calc R U . . .
H26C H -0.4071 0.4274 0.6775 0.194 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.371(7) . ?
C1 C3 1.398(7) 2_665 ?
C1 H1 0.9300 . ?
C2 C3 1.408(7) . ?
C2 C10 1.535(7) . ?
C3 C1 1.398(7) 2_665 ?
C3 C4 1.473(7) . ?
C4 C5 1.383(8) . ?
C4 C9 1.403(7) . ?
C5 C6 1.386(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.528(8) . ?
C10 C11 1.547(8) . ?
C10 C19 1.557(8) . ?
C11 C12 1.512(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.531(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.500(9) . ?
C13 H10 0.9700 . ?
C13 H23 0.9700 . ?
C14 C15 1.505(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.528(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.447(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.510(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.516(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.516(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.514(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.513(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.511(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.492(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.507(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C2 C1 C3 118.3(5) . 2_665 ?
C2 C1 H1 120.8 . . ?
C3 C1 H1 120.8 2_665 . ?
C1 C2 C3 121.1(5) . . ?
C1 C2 C10 128.6(5) . . ?
C3 C2 C10 110.3(5) . . ?
C1 C3 C2 120.6(5) 2_665 . ?
C1 C3 C4 130.7(5) 2_665 . ?
C2 C3 C4 108.7(5) . . ?
C5 C4 C9 119.8(6) . . ?
C5 C4 C3 131.5(5) . . ?
C9 C4 C3 108.7(5) . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.3(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.5(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C4 119.9(6) . . ?
C8 C9 C10 129.4(6) . . ?
C4 C9 C10 110.7(5) . . ?
C9 C10 C2 101.6(4) . . ?
C9 C10 C11 112.6(5) . . ?
C2 C10 C11 112.2(5) . . ?
C9 C10 C19 110.9(5) . . ?
C2 C10 C19 110.7(5) . . ?
C11 C10 C19 108.8(5) . . ?
C12 C11 C10 115.9(5) . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 C13 112.9(5) . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 114.5(6) . . ?
C14 C13 H10 108.6 . . ?
C12 C13 H10 108.6 . . ?
C14 C13 H23 108.6 . . ?
C12 C13 H23 108.6 . . ?
H10 C13 H23 107.6 . . ?
C13 C14 C15 115.3(7) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 C16 113.1(7) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 115.1(8) . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C18 114.6(10) . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C10 115.4(5) . . ?
C20 C19 H19A 108.4 . . ?
C10 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C10 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 114.0(5) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 113.8(6) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 115.0(6) . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 C22 114.2(7) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 115.0(7) . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 C26 114.3(7) . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C3 C1 C2 C3 -1.4(9) 2_665 . . . ?
C3 C1 C2 C10 179.1(5) 2_665 . . . ?
C1 C2 C3 C1 1.4(9) . . . 2_665 ?
C10 C2 C3 C1 -179.0(5) . . . 2_665 ?
C1 C2 C3 C4 -179.3(5) . . . . ?
C10 C2 C3 C4 0.2(6) . . . . ?
C1 C3 C4 C5 -0.6(10) 2_665 . . . ?
C2 C3 C4 C5 -179.7(6) . . . . ?
C1 C3 C4 C9 178.8(6) 2_665 . . . ?
C2 C3 C4 C9 -0.4(6) . . . . ?
C9 C4 C5 C6 0.0(9) . . . . ?
C3 C4 C5 C6 179.3(6) . . . . ?
C4 C5 C6 C7 -0.6(10) . . . . ?
C5 C6 C7 C8 1.5(11) . . . . ?
C6 C7 C8 C9 -1.8(11) . . . . ?
C7 C8 C9 C4 1.2(10) . . . . ?
C7 C8 C9 C10 -178.9(6) . . . . ?
C5 C4 C9 C8 -0.3(9) . . . . ?
C3 C4 C9 C8 -179.7(6) . . . . ?
C5 C4 C9 C10 179.8(5) . . . . ?
C3 C4 C9 C10 0.3(6) . . . . ?
C8 C9 C10 C2 179.9(6) . . . . ?
C4 C9 C10 C2 -0.2(6) . . . . ?
C8 C9 C10 C11 -59.9(9) . . . . ?
C4 C9 C10 C11 120.0(5) . . . . ?
C8 C9 C10 C19 62.3(8) . . . . ?
C4 C9 C10 C19 -117.8(5) . . . . ?
C1 C2 C10 C9 179.5(6) . . . . ?
C3 C2 C10 C9 0.0(6) . . . . ?
C1 C2 C10 C11 59.0(8) . . . . ?
C3 C2 C10 C11 -120.5(5) . . . . ?
C1 C2 C10 C19 -62.8(8) . . . . ?
C3 C2 C10 C19 117.7(5) . . . . ?
C9 C10 C11 C12 -52.9(7) . . . . ?
C2 C10 C11 C12 60.9(7) . . . . ?
C19 C10 C11 C12 -176.3(5) . . . . ?
C10 C11 C12 C13 170.7(6) . . . . ?
C11 C12 C13 C14 -179.1(7) . . . . ?
C12 C13 C14 C15 -179.7(7) . . . . ?
C13 C14 C15 C16 179.5(8) . . . . ?
C14 C15 C16 C17 -175.0(9) . . . . ?
C15 C16 C17 C18 179.9(9) . . . . ?
C9 C10 C19 C20 50.6(7) . . . . ?
C2 C10 C19 C20 -61.3(7) . . . . ?
C11 C10 C19 C20 175.0(6) . . . . ?
C10 C19 C20 C21 -178.0(6) . . . . ?
C19 C20 C21 C22 177.2(7) . . . . ?
C20 C21 C22 C23 176.3(7) . . . . ?
C21 C22 C23 C24 -179.0(8) . . . . ?
C22 C23 C24 C25 177.7(8) . . . . ?
C23 C24 C25 C26 177.8(8) . . . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.044

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_1329m
_database_code_depnum_ccdc_archive 'CCDC 1568963'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H62'
_chemical_formula_sum            'C44 H62'
_chemical_formula_weight         590.93

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                   8.453(1)
_cell_length_b                   10.868(1)
_cell_length_c                   11.903(2)
_cell_angle_alpha                92.85(1)
_cell_angle_beta                 108.07(1)
_cell_angle_gamma                104.44(1)
_cell_volume                     997.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1842
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.73

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_F_000             326
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.055
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method       
;
Rotation method data acquisition using omega scans.
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6087
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.639
_diffrn_reflns_theta_max         25.186
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             3545
_reflns_number_gt                2481
_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       
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_cell_refinement       
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction        
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0477P)²+0.4131P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3545
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.5827(3) 0.12456(17) 0.48610(17) 0.0374(5) Uani 1 1 d . . . . .
C2 C 0.4038(3) 0.08445(18) 0.44457(17) 0.0399(5) Uani 1 1 d . . . . .
H2 H 0.3395 0.1386 0.4086 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3213(2) -0.04121(18) 0.45837(16) 0.0367(5) Uani 1 1 d . . . . .
C4 C 0.1365(2) -0.11072(18) 0.42331(17) 0.0398(5) Uani 1 1 d . . . . .
C5 C -0.0097(3) -0.0722(2) 0.36634(19) 0.0502(6) Uani 1 1 d . . . . .
H5 H 0.0003 0.0087 0.3423 0.060 Uiso 1 1 calc R U . . .
C6 C -0.1716(3) -0.1579(2) 0.3462(2) 0.0624(7) Uani 1 1 d . . . . .
H6 H -0.2711 -0.1336 0.3087 0.075 Uiso 1 1 calc R U . . .
C7 C -0.1867(3) -0.2796(3) 0.3813(3) 0.0711(8) Uani 1 1 d . . . . .
H7 H -0.2963 -0.3353 0.3669 0.085 Uiso 1 1 calc R U . . .
C8 C -0.0417(3) -0.3189(2) 0.4373(2) 0.0621(7) Uani 1 1 d . . . . .
H8 H -0.0529 -0.4003 0.4603 0.074 Uiso 1 1 calc R U . . .
C9 C 0.1207(3) -0.23457(19) 0.45843(19) 0.0452(5) Uani 1 1 d . . . . .
C10 C 0.7023(3) 0.25489(18) 0.47976(18) 0.0420(5) Uani 1 1 d . . . . .
C11 C 0.6785(3) 0.2782(2) 0.3494(2) 0.0524(6) Uani 1 1 d . . . . .
H11A H 0.5595 0.2791 0.3109 0.063 Uiso 1 1 calc R U . . .
H11B H 0.7524 0.3625 0.3500 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7192(4) 0.1799(2) 0.2747(2) 0.0655(7) Uani 1 1 d . . . . .
H12A H 0.8368 0.1767 0.3144 0.079 Uiso 1 1 calc R U . . .
H12B H 0.6422 0.0960 0.2713 0.079 Uiso 1 1 calc R U . . .
C13 C 0.7010(4) 0.2076(3) 0.1489(2) 0.0759(8) Uani 1 1 d . . . . .
H13A H 0.7709 0.2942 0.1522 0.091 Uiso 1 1 calc R U . . .
H13B H 0.5811 0.2039 0.1072 0.091 Uiso 1 1 calc R U . . .
C14 C 0.7554(4) 0.1154(3) 0.0779(2) 0.0842(9) Uani 1 1 d . . . . .
H14A H 0.8762 0.1211 0.1186 0.101 Uiso 1 1 calc R U . . .
H14B H 0.6881 0.0286 0.0770 0.101 Uiso 1 1 calc R U . . .
C15 C 0.7331(5) 0.1392(4) -0.0485(3) 0.1056(11) Uani 1 1 d . . . . .
H15A H 0.7989 0.2264 -0.0478 0.127 Uiso 1 1 calc R U . . .
H15B H 0.6119 0.1320 -0.0897 0.127 Uiso 1 1 calc R U . . .
C16 C 0.7900(6) 0.0489(4) -0.1177(3) 0.1351(16) Uani 1 1 d . . . . .
H16A H 0.7630 0.0652 -0.1990 0.203 Uiso 1 1 calc R U . . .
H16B H 0.7305 -0.0381 -0.1153 0.203 Uiso 1 1 calc R U . . .
H16C H 0.9127 0.0620 -0.0828 0.203 Uiso 1 1 calc R U . . .
C17 C 0.6736(3) 0.37092(19) 0.5458(2) 0.0498(6) Uani 1 1 d . . . . .
H17A H 0.7501 0.4491 0.5354 0.060 Uiso 1 1 calc R U . . .
H17B H 0.5556 0.3739 0.5071 0.060 Uiso 1 1 calc R U . . .
C18 C 0.7034(3) 0.3706(2) 0.6776(2) 0.0590(6) Uani 1 1 d . . . . .
H18A H 0.8144 0.3546 0.7156 0.071 Uiso 1 1 calc R U . . .
H18B H 0.6142 0.3013 0.6886 0.071 Uiso 1 1 calc R U . . .
C19 C 0.7012(4) 0.4981(3) 0.7385(2) 0.0727(8) Uani 1 1 d . . . . .
H19A H 0.7892 0.5669 0.7255 0.087 Uiso 1 1 calc R U . . .
H19B H 0.5898 0.5131 0.7000 0.087 Uiso 1 1 calc R U . . .
C20 C 0.7320(4) 0.5047(3) 0.8697(3) 0.0944(10) Uani 1 1 d . . . . .
H20A H 0.8427 0.4886 0.9081 0.113 Uiso 1 1 calc R U . . .
H20B H 0.6431 0.4367 0.8826 0.113 Uiso 1 1 calc R U . . .
C21 C 0.7321(6) 0.6312(4) 0.9294(3) 0.1291(15) Uani 1 1 d . . . . .
H21A H 0.8201 0.6995 0.9161 0.155 Uiso 1 1 calc R U . . .
H21B H 0.6208 0.6470 0.8921 0.155 Uiso 1 1 calc R U . . .
C22 C 0.7652(6) 0.6361(5) 1.0607(4) 0.167(2) Uani 1 1 d . . . . .
H22A H 0.7715 0.7204 1.0935 0.250 Uiso 1 1 calc R U . . .
H22B H 0.8728 0.6169 1.0982 0.250 Uiso 1 1 calc R U . . .
H22C H 0.6726 0.5742 1.0747 0.250 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.381(3) . ?
C1 C3 1.417(3) 2_656 ?
C1 C10 1.542(3) . ?
C2 C3 1.413(3) . ?
C2 H2 0.9300 . ?
C3 C1 1.418(3) 2_656 ?
C3 C4 1.470(3) . ?
C4 C5 1.389(3) . ?
C4 C9 1.416(3) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.525(3) 2_656 ?
C10 C9 1.525(3) 2_656 ?
C10 C11 1.544(3) . ?
C10 C17 1.562(3) . ?
C11 C12 1.526(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.511(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.522(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.501(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.507(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.511(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.538(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.496(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.515(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.495(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C2 C1 C3 120.24(17) . 2_656 ?
C2 C1 C10 128.04(17) . . ?
C3 C1 C10 111.71(17) 2_656 . ?
C1 C2 C3 118.06(17) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C2 C3 C1 121.71(17) . 2_656 ?
C2 C3 C4 130.76(18) . . ?
C1 C3 C4 107.54(17) 2_656 . ?
C5 C4 C9 120.70(19) . . ?
C5 C4 C3 130.39(19) . . ?
C9 C4 C3 108.91(17) . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C7 120.9(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 118.7(2) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C8 C9 C4 120.3(2) . . ?
C8 C9 C10 128.27(19) . 2_656 ?
C4 C9 C10 111.45(17) . 2_656 ?
C9 C10 C1 100.37(15) 2_656 . ?
C9 C10 C11 111.55(16) 2_656 . ?
C1 C10 C11 111.49(17) . . ?
C9 C10 C17 112.04(17) 2_656 . ?
C1 C10 C17 113.15(16) . . ?
C11 C10 C17 108.17(16) . . ?
C12 C11 C10 115.18(17) . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 C11 114.1(2) . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 113.9(2) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 114.6(2) . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 114.3(3) . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C10 116.34(17) . . ?
C18 C17 H17A 108.2 . . ?
C10 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C10 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 112.4(2) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 115.2(2) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 114.9(3) . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 C20 113.9(4) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C3 C1 C2 C3 -0.5(3) 2_656 . . . ?
C10 C1 C2 C3 178.80(18) . . . . ?
C1 C2 C3 C1 0.5(3) . . . 2_656 ?
C1 C2 C3 C4 -179.55(18) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C1 C3 C4 C5 -180.0(2) 2_656 . . . ?
C2 C3 C4 C9 -179.32(19) . . . . ?
C1 C3 C4 C9 0.6(2) 2_656 . . . ?
C9 C4 C5 C6 0.8(3) . . . . ?
C3 C4 C5 C6 -178.5(2) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C4 0.1(3) . . . . ?
C7 C8 C9 C10 178.7(2) . . . 2_656 ?
C5 C4 C9 C8 -0.6(3) . . . . ?
C3 C4 C9 C8 178.84(19) . . . . ?
C5 C4 C9 C10 -179.40(18) . . . 2_656 ?
C3 C4 C9 C10 0.1(2) . . . 2_656 ?
C2 C1 C10 C9 179.61(19) . . . 2_656 ?
C3 C1 C10 C9 -1.0(2) 2_656 . . 2_656 ?
C2 C1 C10 C11 -62.1(3) . . . . ?
C3 C1 C10 C11 117.22(18) 2_656 . . . ?
C2 C1 C10 C17 60.1(3) . . . . ?
C3 C1 C10 C17 -120.58(19) 2_656 . . . ?
C9 C10 C11 C12 50.7(3) 2_656 . . . ?
C1 C10 C11 C12 -60.6(2) . . . . ?
C17 C10 C11 C12 174.35(19) . . . . ?
C10 C11 C12 C13 -177.9(2) . . . . ?
C11 C12 C13 C14 175.4(2) . . . . ?
C12 C13 C14 C15 178.3(3) . . . . ?
C13 C14 C15 C16 179.0(3) . . . . ?
C9 C10 C17 C18 -52.6(2) 2_656 . . . ?
C1 C10 C17 C18 60.0(2) . . . . ?
C11 C10 C17 C18 -175.96(18) . . . . ?
C10 C17 C18 C19 170.67(19) . . . . ?
C17 C18 C19 C20 -179.3(2) . . . . ?
C18 C19 C20 C21 179.2(3) . . . . ?
C19 C20 C21 C22 -179.3(3) . . . . ?

_refine_diff_density_max         0.161
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.033

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_1334m
_database_code_depnum_ccdc_archive 'CCDC 1568965'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '6(C52 H62), O'
_chemical_formula_sum            'C312 H372 O'
_chemical_formula_weight         4138.07

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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   43.677(2)
_cell_length_b                   43.677(2)
_cell_length_c                   12.140(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20056(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13943
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.84

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_F_000             6756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.058
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method       
;
Rotation method data acquisition using omega scans.
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25739
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.468
_diffrn_reflns_theta_max         25.187
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8001
_reflns_number_gt                3615
_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       
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_cell_refinement       
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction        
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.1611P)²] 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       0.00022(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8001
_refine_ls_number_parameters     527
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.0910
_refine_ls_wR_factor_ref         0.3180
_refine_ls_wR_factor_gt          0.2535
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.00547(8) 0.14576(8) 0.0310(3) 0.0540(9) Uani 1 1 d . . . . .
C2 C 0.00395(9) 0.12004(9) 0.0845(3) 0.0572(9) Uani 1 1 d . . . . .
C3 C -0.01207(9) 0.08416(10) 0.0732(3) 0.0723(11) Uani 1 1 d . . . . .
H3 H -0.0316 0.0721 0.0273 0.087 Uiso 1 1 calc R U . . .
C4 C 0.00129(11) 0.06602(11) 0.1318(4) 0.0841(12) Uani 1 1 d . . . . .
H4 H -0.0096 0.0416 0.1253 0.101 Uiso 1 1 calc R U . . .
C5 C 0.03036(12) 0.08360(11) 0.1994(4) 0.0844(12) Uani 1 1 d . . . . .
H5 H 0.0390 0.0710 0.2371 0.101 Uiso 1 1 calc R U . . .
C6 C 0.04677(10) 0.12003(10) 0.2114(3) 0.0735(11) Uani 1 1 d . . . . .
H6 H 0.0663 0.1320 0.2574 0.088 Uiso 1 1 calc R U . . .
C7 C 0.03337(8) 0.13824(9) 0.1530(3) 0.0565(9) Uani 1 1 d . . . . .
C8 C 0.04557(8) 0.17616(8) 0.1473(3) 0.0525(9) Uani 1 1 d . . . . .
C9 C 0.07264(9) 0.20461(9) 0.2028(3) 0.0613(9) Uani 1 1 d . . . . .
H9 H 0.0863 0.2012 0.2548 0.074 Uiso 1 1 calc R U . . .
C10 C 0.07879(8) 0.23820(9) 0.1787(3) 0.0596(9) Uani 1 1 d . . . . .
C11 C 0.10520(9) 0.27338(9) 0.2324(3) 0.0636(10) Uani 1 1 d . . . . .
C12 C 0.10087(9) 0.29928(9) 0.1621(3) 0.0693(10) Uani 1 1 d . . . . .
C13 C 0.11874(10) 0.33577(10) 0.1679(4) 0.0843(12) Uani 1 1 d . . . . .
H13 H 0.1366 0.3475 0.2194 0.101 Uiso 1 1 calc R U . . .
C14 C 0.11005(12) 0.35421(12) 0.0983(4) 0.0979(14) Uani 1 1 d . . . . .
H14 H 0.1222 0.3788 0.1018 0.118 Uiso 1 1 calc R U . . .
C15 C 0.08316(13) 0.33717(12) 0.0212(4) 0.0970(14) Uani 1 1 d . . . . .
H15 H 0.0776 0.3505 -0.0257 0.116 Uiso 1 1 calc R U . . .
C16 C 0.06471(11) 0.30106(10) 0.0131(3) 0.0818(12) Uani 1 1 d . . . . .
H16 H 0.0468 0.2898 -0.0386 0.098 Uiso 1 1 calc R U . . .
C17 C 0.07347(9) 0.28171(9) 0.0840(3) 0.0634(10) Uani 1 1 d . . . . .
C18 C 0.05977(8) 0.24354(9) 0.0965(3) 0.0565(9) Uani 1 1 d . . . . .
C19 C 0.03206(8) 0.21480(8) 0.0427(3) 0.0568(9) Uani 1 1 d . . . . .
H19 H 0.0187 0.2182 -0.0104 0.068 Uiso 1 1 calc R U . . .
C20 C 0.02492(8) 0.18130(8) 0.0698(3) 0.0502(8) Uani 1 1 d . . . . .
C21 C -0.04102(8) 0.13896(9) 0.0846(3) 0.0549(9) Uani 1 1 d . . . . .
C22 C -0.04153(9) 0.15927(9) 0.1706(3) 0.0656(10) Uani 1 1 d . . . . .
H22 H -0.0206 0.1788 0.1941 0.079 Uiso 1 1 calc R U . . .
C23 C -0.07307(9) 0.15083(9) 0.2225(3) 0.0712(11) Uani 1 1 d . . . . .
H23 H -0.0727 0.1649 0.2806 0.085 Uiso 1 1 calc R U . . .
C24 C -0.10509(9) 0.12230(9) 0.1914(3) 0.0599(9) Uani 1 1 d . . . . .
C25 C -0.10376(9) 0.10269(9) 0.1039(3) 0.0678(10) Uani 1 1 d . . . . .
H25 H -0.1246 0.0832 0.0797 0.081 Uiso 1 1 calc R U . . .
C26 C -0.07252(8) 0.11100(8) 0.0515(3) 0.0622(10) Uani 1 1 d . . . . .
H26 H -0.0729 0.0973 -0.0077 0.075 Uiso 1 1 calc R U . . .
C27 C -0.00759(8) 0.14351(9) -0.0957(3) 0.0577(9) Uani 1 1 d . . . . .
C28 C -0.02759(9) 0.15398(10) -0.1554(3) 0.0701(10) Uani 1 1 d . . . . .
H28 H -0.0407 0.1623 -0.1188 0.084 Uiso 1 1 calc R U . . .
C29 C -0.02841(10) 0.15225(10) -0.2692(3) 0.0801(12) Uani 1 1 d . . . . .
H29 H -0.0428 0.1588 -0.3068 0.096 Uiso 1 1 calc R U . . .
C30 C -0.00888(10) 0.14128(10) -0.3298(3) 0.0740(11) Uani 1 1 d . U . . .
C31 C 0.01197(10) 0.13203(10) -0.2678(3) 0.0806(11) Uani 1 1 d . U . . .
H31 H 0.0262 0.1250 -0.3043 0.097 Uiso 1 1 calc R U . . .
C32 C 0.01250(9) 0.13287(9) -0.1536(3) 0.0691(10) Uani 1 1 d . . . . .
H32 H 0.0267 0.1261 -0.1156 0.083 Uiso 1 1 calc R U . . .
C33 C 0.14280(9) 0.27957(10) 0.2349(4) 0.0783(12) Uani 1 1 d . . . . .
H33A H 0.1577 0.3017 0.2728 0.094 Uiso 1 1 calc R U . . .
H33B H 0.1428 0.2609 0.2780 0.094 Uiso 1 1 calc R U . . .
C34 C 0.15909(10) 0.28090(10) 0.1246(4) 0.0840(12) Uani 1 1 d . . . . .
H34A H 0.1598 0.3000 0.0817 0.101 Uiso 1 1 calc R U . . .
H34B H 0.1442 0.2590 0.0857 0.101 Uiso 1 1 calc R U . . .
C35 C 0.19630(10) 0.28639(11) 0.1323(4) 0.0936(14) Uani 1 1 d . . . . .
H35A H 0.2112 0.3083 0.1712 0.112 Uiso 1 1 calc R U . . .
H35B H 0.1955 0.2673 0.1754 0.112 Uiso 1 1 calc R U . . .
C36 C 0.21286(13) 0.28772(14) 0.0220(4) 0.1133(16) Uani 1 1 d . U . . .
H36A H 0.1962 0.2674 -0.0206 0.136 Uiso 1 1 calc R U . . .
H36B H 0.2163 0.3086 -0.0167 0.136 Uiso 1 1 calc R U . . .
C37 C 0.24700(14) 0.28829(16) 0.0236(5) 0.136(2) Uani 1 1 d . U . . .
H37A H 0.2436 0.2670 0.0597 0.163 Uiso 1 1 calc R U . . .
H37B H 0.2637 0.3083 0.0674 0.163 Uiso 1 1 calc R U . . .
C38 C 0.26275(19) 0.2907(2) -0.0867(6) 0.179(3) Uani 1 1 d . . . . .
H38A H 0.2847 0.2909 -0.0785 0.269 Uiso 1 1 calc R U . . .
H38B H 0.2468 0.2706 -0.1303 0.269 Uiso 1 1 calc R U . . .
H38C H 0.2669 0.3120 -0.1226 0.269 Uiso 1 1 calc R U . . .
C39 C 0.09284(10) 0.27434(10) 0.3523(3) 0.0773(11) Uani 1 1 d . . . . .
H39A H 0.0935 0.2558 0.3943 0.093 Uiso 1 1 calc R U . . .
H39B H 0.1098 0.2967 0.3853 0.093 Uiso 1 1 calc R U . . .
C40 C 0.05626(11) 0.26993(12) 0.3642(3) 0.0937(13) Uani 1 1 d . . . . .
H40A H 0.0549 0.2874 0.3184 0.112 Uiso 1 1 calc R U . . .
H40B H 0.0390 0.2468 0.3369 0.112 Uiso 1 1 calc R U . . .
C41 C 0.04691(13) 0.27369(13) 0.4789(4) 0.1142(15) Uani 1 1 d . U . . .
H41A H 0.0465 0.2550 0.5229 0.137 Uiso 1 1 calc R U . . .
H41B H 0.0655 0.2960 0.5080 0.137 Uiso 1 1 calc R U . . .
C42 C 0.01279(16) 0.27262(17) 0.4940(6) 0.156(2) Uani 1 1 d . U . . .
H42A H -0.0059 0.2508 0.4625 0.188 Uiso 1 1 calc R U . . .
H42B H 0.0135 0.2921 0.4537 0.188 Uiso 1 1 calc R U . . .
C43 C 0.0032(2) 0.2750(2) 0.6218(7) 0.217(3) Uani 1 1 d . U . . .
H43A H -0.0062 0.2517 0.6540 0.261 Uiso 1 1 calc R U . . .
H43B H 0.0251 0.2906 0.6599 0.261 Uiso 1 1 calc R U . . .
C44 C -0.0196(3) 0.2862(3) 0.6430(10) 0.308(5) Uani 1 1 d . U . . .
H44A H -0.0229 0.2863 0.7212 0.462 Uiso 1 1 calc R U . . .
H44B H -0.0105 0.3097 0.6145 0.462 Uiso 1 1 calc R U . . .
H44C H -0.0419 0.2706 0.6086 0.462 Uiso 1 1 calc R U . . .
C45 C -0.13948(10) 0.11372(10) 0.2486(3) 0.0717(10) Uani 1 1 d D U . . .
C46 C -0.1369(4) 0.1266(4) 0.3644(9) 0.138(6) Uani 0.574(9) 1 d D U P A 1
H46A H -0.1153 0.1488 0.3729 0.207 Uiso 0.574(9) 1 calc R U P A 1
H46B H -0.1567 0.1298 0.3799 0.207 Uiso 0.574(9) 1 calc R U P A 1
H46C H -0.1369 0.1096 0.4145 0.207 Uiso 0.574(9) 1 calc R U P A 1
C47 C -0.1494(3) 0.1411(3) 0.2132(9) 0.104(3) Uani 0.574(9) 1 d D U P A 1
H47A H -0.1300 0.1644 0.2281 0.156 Uiso 0.574(9) 1 calc R U P A 1
H47B H -0.1545 0.1387 0.1357 0.156 Uiso 0.574(9) 1 calc R U P A 1
H47C H -0.1698 0.1375 0.2534 0.156 Uiso 0.574(9) 1 calc R U P A 1
C48 C -0.1712(4) 0.0798(3) 0.2212(16) 0.137(7) Uani 0.574(9) 1 d D U P A 1
H48A H -0.1701 0.0741 0.1454 0.206 Uiso 0.574(9) 1 calc R U P A 1
H48B H -0.1721 0.0615 0.2674 0.206 Uiso 0.574(9) 1 calc R U P A 1
H48C H -0.1919 0.0817 0.2328 0.206 Uiso 0.574(9) 1 calc R U P A 1
C46' C -0.1319(4) 0.1157(4) 0.3719(10) 0.090(4) Uani 0.426(9) 1 d D U P A 2
H46D H -0.1529 0.1104 0.4122 0.135 Uiso 0.426(9) 1 calc R U P A 2
H46E H -0.1248 0.0988 0.3906 0.135 Uiso 0.426(9) 1 calc R U P A 2
H46F H -0.1133 0.1390 0.3904 0.135 Uiso 0.426(9) 1 calc R U P A 2
C47' C -0.1625(4) 0.1222(5) 0.1684(13) 0.131(5) Uani 0.426(9) 1 d D U P A 2
H47D H -0.1842 0.1169 0.2041 0.197 Uiso 0.426(9) 1 calc R U P A 2
H47E H -0.1497 0.1468 0.1491 0.197 Uiso 0.426(9) 1 calc R U P A 2
H47F H -0.1676 0.1082 0.1029 0.197 Uiso 0.426(9) 1 calc R U P A 2
C48' C -0.1651(4) 0.0731(3) 0.2409(15) 0.076(4) Uani 0.426(9) 1 d D U P A 2
H48D H -0.1870 0.0671 0.2766 0.114 Uiso 0.426(9) 1 calc R U P A 2
H48E H -0.1695 0.0662 0.1649 0.114 Uiso 0.426(9) 1 calc R U P A 2
H48F H -0.1546 0.0609 0.2764 0.114 Uiso 0.426(9) 1 calc R U P A 2
C49 C -0.01071(13) 0.13907(13) -0.4553(4) 0.1008(15) Uani 1 1 d D U . . .
C50 C 0.0231(3) 0.1692(3) -0.5017(9) 0.131(4) Uani 0.574(9) 1 d D U P A 1
H50A H 0.0430 0.1684 -0.4714 0.196 Uiso 0.574(9) 1 calc R U P A 1
H50B H 0.0231 0.1671 -0.5804 0.196 Uiso 0.574(9) 1 calc R U P A 1
H50C H 0.0246 0.1913 -0.4827 0.196 Uiso 0.574(9) 1 calc R U P A 1
C51 C -0.0110(3) 0.1045(3) -0.4921(8) 0.143(4) Uani 0.574(9) 1 d D U P A 1
H51A H 0.0082 0.1035 -0.4573 0.214 Uiso 0.574(9) 1 calc R U P A 1
H51B H -0.0330 0.0843 -0.4710 0.214 Uiso 0.574(9) 1 calc R U P A 1
H51C H -0.0084 0.1047 -0.5707 0.214 Uiso 0.574(9) 1 calc R U P A 1
C52 C -0.0396(4) 0.1424(5) -0.5060(10) 0.170(5) Uani 0.574(9) 1 d D U P A 1
H52A H -0.0619 0.1238 -0.4794 0.256 Uiso 0.574(9) 1 calc R U P A 1
H52B H -0.0371 0.1649 -0.4870 0.256 Uiso 0.574(9) 1 calc R U P A 1
H52C H -0.0387 0.1406 -0.5846 0.256 Uiso 0.574(9) 1 calc R U P A 1
C51' C -0.0469(3) 0.1123(4) -0.4925(10) 0.129(5) Uani 0.426(9) 1 d D U P A 2
H51D H -0.0641 0.1134 -0.4459 0.194 Uiso 0.426(9) 1 calc R U P A 2
H51E H -0.0503 0.1172 -0.5672 0.194 Uiso 0.426(9) 1 calc R U P A 2
H51F H -0.0496 0.0892 -0.4883 0.194 Uiso 0.426(9) 1 calc R U P A 2
C52' C -0.0117(6) 0.1720(4) -0.4986(12) 0.150(6) Uani 0.426(9) 1 d D U P A 2
H52D H 0.0102 0.1930 -0.4819 0.225 Uiso 0.426(9) 1 calc R U P A 2
H52E H -0.0153 0.1701 -0.5769 0.225 Uiso 0.426(9) 1 calc R U P A 2
H52F H -0.0308 0.1733 -0.4638 0.225 Uiso 0.426(9) 1 calc R U P A 2
C50' C 0.0242(4) 0.1468(6) -0.5038(14) 0.156(6) Uani 0.426(9) 1 d D U P A 2
H50D H 0.0431 0.1654 -0.4628 0.234 Uiso 0.426(9) 1 calc R U P A 2
H50E H 0.0261 0.1259 -0.5004 0.234 Uiso 0.426(9) 1 calc R U P A 2
H50F H 0.0254 0.1539 -0.5792 0.234 Uiso 0.426(9) 1 calc R U P A 2
O1 O 0.0000 0.0000 -0.5000 0.315(7) Uani 1 6 d S TU P . .


_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 1.522(4) . ?
C1 C20 1.527(4) . ?
C1 C27 1.542(4) . ?
C1 C21 1.569(4) . ?
C2 C3 1.366(5) . ?
C2 C7 1.397(4) . ?
C3 C4 1.392(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.466(4) . ?
C8 C9 1.388(4) . ?
C8 C20 1.397(4) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9300 . ?
C10 C18 1.391(4) . ?
C10 C11 1.531(4) . ?
C11 C12 1.503(5) . ?
C11 C33 1.525(5) . ?
C11 C39 1.560(5) . ?
C12 C13 1.382(5) . ?
C12 C17 1.415(5) . ?
C13 C14 1.347(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.470(5) . ?
C18 C19 1.396(4) . ?
C19 C20 1.375(4) . ?
C19 H19 0.9300 . ?
C21 C26 1.366(4) . ?
C21 C22 1.378(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(4) . ?
C24 C45 1.522(5) . ?
C25 C26 1.380(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.374(4) . ?
C27 C28 1.377(4) . ?
C28 C29 1.383(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(5) . ?
C30 C49 1.526(6) . ?
C31 C32 1.386(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.503(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.522(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.509(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.479(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.485(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.517(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.484(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.479(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.624(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.336(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C48 1.473(11) . ?
C45 C46 1.496(10) . ?
C45 C47 1.522(8) . ?
C45 C46' 1.525(12) . ?
C45 C48' 1.558(11) . ?
C45 C47' 1.572(12) . ?
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 . ?
C46' H46D 0.9600 . ?
C46' H46E 0.9600 . ?
C46' H46F 0.9600 . ?
C47' H47D 0.9600 . ?
C47' H47E 0.9600 . ?
C47' H47F 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
C49 C52 1.476(11) . ?
C49 C51' 1.489(11) . ?
C49 C50' 1.506(12) . ?
C49 C50 1.512(9) . ?
C49 C52' 1.554(13) . ?
C49 C51 1.568(9) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C51' H51D 0.9600 . ?
C51' H51E 0.9600 . ?
C51' H51F 0.9600 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 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
C2 C1 C20 101.6(2) . . ?
C2 C1 C27 114.1(3) . . ?
C20 C1 C27 111.5(3) . . ?
C2 C1 C21 106.9(2) . . ?
C20 C1 C21 109.8(2) . . ?
C27 C1 C21 112.3(2) . . ?
C3 C2 C7 120.7(3) . . ?
C3 C2 C1 129.2(3) . . ?
C7 C2 C1 110.2(3) . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 118.5(4) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C2 120.5(3) . . ?
C6 C7 C8 130.5(3) . . ?
C2 C7 C8 109.0(3) . . ?
C9 C8 C20 120.8(3) . . ?
C9 C8 C7 130.9(3) . . ?
C20 C8 C7 108.3(3) . . ?
C10 C9 C8 118.3(3) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C18 120.9(3) . . ?
C9 C10 C11 128.6(3) . . ?
C18 C10 C11 110.5(3) . . ?
C12 C11 C33 114.0(3) . . ?
C12 C11 C10 101.5(3) . . ?
C33 C11 C10 113.0(3) . . ?
C12 C11 C39 109.5(3) . . ?
C33 C11 C39 109.5(3) . . ?
C10 C11 C39 109.1(3) . . ?
C13 C12 C17 119.8(4) . . ?
C13 C12 C11 128.9(4) . . ?
C17 C12 C11 111.3(3) . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 118.4(4) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C16 C17 C12 120.1(3) . . ?
C16 C17 C18 132.5(3) . . ?
C12 C17 C18 107.5(3) . . ?
C10 C18 C19 120.5(3) . . ?
C10 C18 C17 109.0(3) . . ?
C19 C18 C17 130.5(3) . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C8 120.8(3) . . ?
C19 C20 C1 128.8(3) . . ?
C8 C20 C1 110.3(3) . . ?
C26 C21 C22 117.7(3) . . ?
C26 C21 C1 120.4(3) . . ?
C22 C21 C1 121.7(3) . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 122.6(3) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 115.6(3) . . ?
C23 C24 C45 121.7(3) . . ?
C25 C24 C45 122.7(3) . . ?
C26 C25 C24 122.2(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C21 C26 C25 121.4(3) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C32 C27 C28 117.5(3) . . ?
C32 C27 C1 120.2(3) . . ?
C28 C27 C1 122.1(3) . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 123.2(4) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C29 C30 C31 114.9(4) . . ?
C29 C30 C49 122.1(4) . . ?
C31 C30 C49 123.0(4) . . ?
C32 C31 C30 122.6(4) . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C27 C32 C31 121.0(4) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C11 115.9(3) . . ?
C34 C33 H33A 108.3 . . ?
C11 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C11 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 113.5(4) . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 113.9(4) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 116.7(5) . . ?
C37 C36 H36A 108.1 . . ?
C35 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
C35 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C36 C37 C38 114.7(6) . . ?
C36 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C11 116.2(3) . . ?
C40 C39 H39A 108.2 . . ?
C11 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C11 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C41 C40 C39 113.9(4) . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C42 C41 C40 116.2(4) . . ?
C42 C41 H41A 108.2 . . ?
C40 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
C40 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 C43 113.8(6) . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 118.1(9) . . ?
C44 C43 H43A 107.8 . . ?
C42 C43 H43A 107.8 . . ?
C44 C43 H43B 107.8 . . ?
C42 C43 H43B 107.8 . . ?
H43A C43 H43B 107.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C45 C46 116.6(10) . . ?
C48 C45 C24 117.3(8) . . ?
C46 C45 C24 117.1(7) . . ?
C48 C45 C47 103.5(8) . . ?
C46 C45 C47 88.2(9) . . ?
C24 C45 C47 108.1(4) . . ?
C24 C45 C46' 106.0(7) . . ?
C24 C45 C48' 108.1(6) . . ?
C46' C45 C48' 97.7(10) . . ?
C24 C45 C47' 109.1(7) . . ?
C46' C45 C47' 137.8(10) . . ?
C48' C45 C47' 93.0(10) . . ?
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 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C46' H46D 109.5 . . ?
C45 C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C45 C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C45 C47' H47D 109.5 . . ?
C45 C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C45 C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C45 C48' H48D 109.5 . . ?
C45 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C45 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C51' C49 C50' 127.9(10) . . ?
C52 C49 C50 105.7(9) . . ?
C52 C49 C30 115.5(7) . . ?
C51' C49 C30 110.7(6) . . ?
C50' C49 C30 111.2(8) . . ?
C50 C49 C30 108.6(5) . . ?
C51' C49 C52' 96.5(10) . . ?
C50' C49 C52' 99.0(11) . . ?
C30 C49 C52' 107.7(6) . . ?
C52 C49 C51 112.3(9) . . ?
C50 C49 C51 105.5(7) . . ?
C30 C49 C51 108.7(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C51' H51D 109.5 . . ?
C49 C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C49 C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C49 C52' H52D 109.5 . . ?
C49 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C49 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C49 C50' H50D 109.5 . . ?
C49 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C49 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 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
C20 C1 C2 C3 -174.6(3) . . . . ?
C27 C1 C2 C3 -54.5(4) . . . . ?
C21 C1 C2 C3 70.3(4) . . . . ?
C20 C1 C2 C7 5.4(3) . . . . ?
C27 C1 C2 C7 125.5(3) . . . . ?
C21 C1 C2 C7 -109.7(3) . . . . ?
C7 C2 C3 C4 0.4(5) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C5 C6 C7 C2 0.3(5) . . . . ?
C5 C6 C7 C8 -178.2(3) . . . . ?
C3 C2 C7 C6 -0.3(5) . . . . ?
C1 C2 C7 C6 179.7(3) . . . . ?
C3 C2 C7 C8 178.6(3) . . . . ?
C1 C2 C7 C8 -1.5(4) . . . . ?
C6 C7 C8 C9 -4.2(6) . . . . ?
C2 C7 C8 C9 177.1(3) . . . . ?
C6 C7 C8 C20 175.0(3) . . . . ?
C2 C7 C8 C20 -3.7(4) . . . . ?
C20 C8 C9 C10 -0.5(5) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
C8 C9 C10 C18 -3.8(5) . . . . ?
C8 C9 C10 C11 176.0(3) . . . . ?
C9 C10 C11 C12 174.9(3) . . . . ?
C18 C10 C11 C12 -5.2(4) . . . . ?
C9 C10 C11 C33 52.4(5) . . . . ?
C18 C10 C11 C33 -127.7(3) . . . . ?
C9 C10 C11 C39 -69.5(5) . . . . ?
C18 C10 C11 C39 110.3(3) . . . . ?
C33 C11 C12 C13 -55.9(5) . . . . ?
C10 C11 C12 C13 -177.7(4) . . . . ?
C39 C11 C12 C13 67.2(5) . . . . ?
C33 C11 C12 C17 126.4(3) . . . . ?
C10 C11 C12 C17 4.6(4) . . . . ?
C39 C11 C12 C17 -110.6(3) . . . . ?
C17 C12 C13 C14 -0.6(6) . . . . ?
C11 C12 C13 C14 -178.1(4) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C12 0.0(6) . . . . ?
C15 C16 C17 C18 -179.0(4) . . . . ?
C13 C12 C17 C16 0.3(6) . . . . ?
C11 C12 C17 C16 178.2(3) . . . . ?
C13 C12 C17 C18 179.5(3) . . . . ?
C11 C12 C17 C18 -2.5(4) . . . . ?
C9 C10 C18 C19 5.3(5) . . . . ?
C11 C10 C18 C19 -174.5(3) . . . . ?
C9 C10 C18 C17 -176.1(3) . . . . ?
C11 C10 C18 C17 4.0(4) . . . . ?
C16 C17 C18 C10 178.1(4) . . . . ?
C12 C17 C18 C10 -1.0(4) . . . . ?
C16 C17 C18 C19 -3.5(6) . . . . ?
C12 C17 C18 C19 177.4(3) . . . . ?
C10 C18 C19 C20 -2.4(5) . . . . ?
C17 C18 C19 C20 179.4(3) . . . . ?
C18 C19 C20 C8 -1.8(5) . . . . ?
C18 C19 C20 C1 174.2(3) . . . . ?
C9 C8 C20 C19 3.3(5) . . . . ?
C7 C8 C20 C19 -176.0(3) . . . . ?
C9 C8 C20 C1 -173.4(3) . . . . ?
C7 C8 C20 C1 7.3(3) . . . . ?
C2 C1 C20 C19 175.8(3) . . . . ?
C27 C1 C20 C19 53.9(4) . . . . ?
C21 C1 C20 C19 -71.3(4) . . . . ?
C2 C1 C20 C8 -7.8(3) . . . . ?
C27 C1 C20 C8 -129.7(3) . . . . ?
C21 C1 C20 C8 105.1(3) . . . . ?
C2 C1 C21 C26 -79.0(4) . . . . ?
C20 C1 C21 C26 171.7(3) . . . . ?
C27 C1 C21 C26 46.9(4) . . . . ?
C2 C1 C21 C22 96.8(4) . . . . ?
C20 C1 C21 C22 -12.6(4) . . . . ?
C27 C1 C21 C22 -137.3(3) . . . . ?
C26 C21 C22 C23 1.3(5) . . . . ?
C1 C21 C22 C23 -174.6(3) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C22 C23 C24 C45 -179.3(3) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C45 C24 C25 C26 179.0(3) . . . . ?
C22 C21 C26 C25 -1.7(5) . . . . ?
C1 C21 C26 C25 174.2(3) . . . . ?
C24 C25 C26 C21 1.0(6) . . . . ?
C2 C1 C27 C32 -28.7(4) . . . . ?
C20 C1 C27 C32 85.7(4) . . . . ?
C21 C1 C27 C32 -150.5(3) . . . . ?
C2 C1 C27 C28 155.4(3) . . . . ?
C20 C1 C27 C28 -90.2(4) . . . . ?
C21 C1 C27 C28 33.6(4) . . . . ?
C32 C27 C28 C29 2.8(5) . . . . ?
C1 C27 C28 C29 178.8(3) . . . . ?
C27 C28 C29 C30 -2.1(6) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C28 C29 C30 C49 179.0(4) . . . . ?
C29 C30 C31 C32 1.6(6) . . . . ?
C49 C30 C31 C32 -177.6(4) . . . . ?
C28 C27 C32 C31 -1.3(5) . . . . ?
C1 C27 C32 C31 -177.4(3) . . . . ?
C30 C31 C32 C27 -0.9(6) . . . . ?
C12 C11 C33 C34 -54.5(4) . . . . ?
C10 C11 C33 C34 60.7(4) . . . . ?
C39 C11 C33 C34 -177.6(3) . . . . ?
C11 C33 C34 C35 -178.8(3) . . . . ?
C33 C34 C35 C36 179.9(4) . . . . ?
C34 C35 C36 C37 -172.2(4) . . . . ?
C35 C36 C37 C38 -178.3(5) . . . . ?
C12 C11 C39 C40 52.1(4) . . . . ?
C33 C11 C39 C40 177.9(3) . . . . ?
C10 C11 C39 C40 -58.1(4) . . . . ?
C11 C39 C40 C41 -175.7(4) . . . . ?
C39 C40 C41 C42 175.1(4) . . . . ?
C40 C41 C42 C43 177.3(5) . . . . ?
C41 C42 C43 C44 157.6(8) . . . . ?
C23 C24 C45 C48 -170.7(9) . . . . ?
C25 C24 C45 C48 10.6(10) . . . . ?
C23 C24 C45 C46 -24.5(9) . . . . ?
C25 C24 C45 C46 156.7(8) . . . . ?
C23 C24 C45 C47 72.9(6) . . . . ?
C25 C24 C45 C47 -105.8(6) . . . . ?
C23 C24 C45 C46' -47.1(8) . . . . ?
C25 C24 C45 C46' 134.2(7) . . . . ?
C23 C24 C45 C48' -151.1(9) . . . . ?
C25 C24 C45 C48' 30.2(10) . . . . ?
C23 C24 C45 C47' 109.1(9) . . . . ?
C25 C24 C45 C47' -69.7(9) . . . . ?
C29 C30 C49 C52 -11.8(11) . . . . ?
C31 C30 C49 C52 167.3(10) . . . . ?
C29 C30 C49 C51' -63.6(10) . . . . ?
C31 C30 C49 C51' 115.4(9) . . . . ?
C29 C30 C49 C50' 148.1(10) . . . . ?
C31 C30 C49 C50' -32.9(11) . . . . ?
C29 C30 C49 C50 106.6(8) . . . . ?
C31 C30 C49 C50 -74.3(8) . . . . ?
C29 C30 C49 C52' 40.7(10) . . . . ?
C31 C30 C49 C52' -140.3(9) . . . . ?
C29 C30 C49 C51 -139.1(6) . . . . ?
C31 C30 C49 C51 40.0(7) . . . . ?

_refine_diff_density_max         1.028
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.055

_shelxl_version_number           2014/6



