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

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

data_za83m
_database_code_depnum_ccdc_archive 'CCDC 1448579'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H60 O8, 2(C7 H8)'
_chemical_formula_sum            'C76 H76 O8'
_chemical_formula_weight         1117.37

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


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

_cell_length_a                   11.4425(7)
_cell_length_b                   11.4934(8)
_cell_length_c                   13.0446(9)
_cell_angle_alpha                74.0060(10)
_cell_angle_beta                 71.9220(10)
_cell_angle_gamma                78.8180(10)
_cell_volume                     1556.65(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9902
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  BrukerAXS
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8354
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.02
_reflns_number_total             5961
_reflns_number_gt                3926
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0864P)²+0.5547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5961
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1937
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0429(3) 0.3102(2) 1.5142(2) 0.0352(6) Uani 1 1 d . . .
H1A H 0.0504 0.2508 1.5816 0.042 Uiso 1 1 calc R . .
H1B H -0.0331 0.3640 1.5329 0.042 Uiso 1 1 calc R . .
C2 C 0.0323(2) 0.2443(2) 1.4334(2) 0.0314(6) Uani 1 1 d . . .
C3 C -0.0382(2) 0.2982(2) 1.3598(2) 0.0338(6) Uani 1 1 d . . .
H3 H -0.0797 0.3761 1.3609 0.041 Uiso 1 1 calc R . .
C4 C -0.0486(2) 0.2384(2) 1.2840(2) 0.0350(6) Uani 1 1 d . . .
C5 C 0.0080(2) 0.1194(2) 1.2845(2) 0.0310(6) Uani 1 1 d . . .
C6 C 0.0805(2) 0.0663(2) 1.3577(2) 0.0320(6) Uani 1 1 d . . .
H6 H 0.1198 -0.0127 1.3585 0.038 Uiso 1 1 calc R . .
C7 C 0.0955(2) 0.1282(2) 1.4291(2) 0.0300(6) Uani 1 1 d . . .
C8 C -0.0140(3) 0.0479(2) 1.2109(2) 0.0354(7) Uani 1 1 d . . .
H8A H -0.0011 -0.0385 1.2443 0.042 Uiso 1 1 calc R . .
H8B H -0.0997 0.0675 1.2089 0.042 Uiso 1 1 calc R . .
C9 C 0.0674(2) 0.0716(2) 1.0939(2) 0.0315(6) Uani 1 1 d . . .
C10 C 0.0223(2) 0.1491(2) 1.0082(2) 0.0338(6) Uani 1 1 d . . .
H10 H -0.0578 0.1890 1.0245 0.041 Uiso 1 1 calc R . .
C11 C 0.0944(2) 0.1680(2) 0.8991(2) 0.0335(6) Uani 1 1 d . . .
C12 C 0.2131(2) 0.1071(2) 0.8717(2) 0.0329(6) Uani 1 1 d . . .
C13 C 0.2584(3) 0.0308(2) 0.9579(2) 0.0365(7) Uani 1 1 d . . .
H13 H 0.3379 -0.0103 0.9415 0.044 Uiso 1 1 calc R . .
C14 C 0.1881(3) 0.0149(2) 1.0671(2) 0.0343(6) Uani 1 1 d . . .
C15 C 0.2910(3) 0.1211(3) 0.7528(2) 0.0377(7) Uani 1 1 d . . .
H15A H 0.2360 0.1442 0.7051 0.045 Uiso 1 1 calc R . .
H15B H 0.3363 0.0425 0.7434 0.045 Uiso 1 1 calc R . .
C16 C 0.3828(2) 0.2140(2) 0.7142(2) 0.0310(6) Uani 1 1 d . . .
C17 C 0.3782(3) 0.2997(2) 0.7726(2) 0.0339(6) Uani 1 1 d . . .
H17 H 0.3158 0.3023 0.8380 0.041 Uiso 1 1 calc R . .
C18 C 0.4653(3) 0.3820(2) 0.7349(2) 0.0350(6) Uani 1 1 d . . .
H18 H 0.4598 0.4389 0.7754 0.042 Uiso 1 1 calc R . .
C19 C 0.5601(2) 0.3810(2) 0.6381(2) 0.0298(6) Uani 1 1 d . . .
C20 C 0.5625(3) 0.2963(2) 0.5781(2) 0.0353(6) Uani 1 1 d . . .
H20 H 0.6233 0.2950 0.5116 0.042 Uiso 1 1 calc R . .
C21 C 0.4759(2) 0.2145(2) 0.6163(2) 0.0352(6) Uani 1 1 d . . .
H21 H 0.4802 0.1584 0.5753 0.042 Uiso 1 1 calc R . .
C22 C 0.6572(2) 0.4646(2) 0.5999(2) 0.0304(6) Uani 1 1 d . . .
C23 C 0.7060(3) 0.4918(3) 0.6753(2) 0.0391(7) Uani 1 1 d . . .
H23 H 0.6749 0.4599 0.7508 0.047 Uiso 1 1 calc R . .
C24 C 0.7996(3) 0.5656(3) 0.6394(2) 0.0383(7) Uani 1 1 d . . .
H24 H 0.8305 0.5824 0.6911 0.046 Uiso 1 1 calc R . .
C25 C 0.8489(2) 0.6151(2) 0.5270(2) 0.0307(6) Uani 1 1 d . . .
C26 C 0.7981(2) 0.5903(2) 0.4521(2) 0.0331(6) Uani 1 1 d . . .
H26 H 0.8279 0.6238 0.3768 0.040 Uiso 1 1 calc R . .
C27 C 0.7043(2) 0.5168(2) 0.4879(2) 0.0339(6) Uani 1 1 d . . .
H27 H 0.6720 0.5018 0.4362 0.041 Uiso 1 1 calc R . .
C28 C 0.2413(3) -0.0318(3) 1.4918(3) 0.0459(8) Uani 1 1 d . . .
H28A H 0.1875 -0.0933 1.5093 0.069 Uiso 1 1 calc R . .
H28B H 0.2909 -0.0529 1.5430 0.069 Uiso 1 1 calc R . .
H28C H 0.2941 -0.0266 1.4177 0.069 Uiso 1 1 calc R . .
C29 C -0.1513(5) 0.4155(3) 1.1886(4) 0.0878(15) Uani 1 1 d . . .
H29A H -0.2134 0.4350 1.2524 0.132 Uiso 1 1 calc R . .
H29B H -0.1841 0.4418 1.1254 0.132 Uiso 1 1 calc R . .
H29C H -0.0803 0.4563 1.1745 0.132 Uiso 1 1 calc R . .
C30 C 0.3569(3) -0.0977(4) 1.1374(3) 0.0776(13) Uani 1 1 d . . .
H30A H 0.3838 -0.1485 1.0850 0.116 Uiso 1 1 calc R . .
H30B H 0.3734 -0.1428 1.2062 0.116 Uiso 1 1 calc R . .
H30C H 0.4008 -0.0273 1.1089 0.116 Uiso 1 1 calc R . .
C31 C -0.0690(3) 0.3038(3) 0.8342(3) 0.0550(9) Uani 1 1 d . . .
H31A H -0.1252 0.2430 0.8619 0.083 Uiso 1 1 calc R . .
H31B H -0.0836 0.3574 0.7674 0.083 Uiso 1 1 calc R . .
H31C H -0.0819 0.3499 0.8888 0.083 Uiso 1 1 calc R . .
C32 C 0.5015(8) 0.3323(7) 0.0559(6) 0.161(3) Uani 1 1 d . . .
H32 H 0.5073 0.3773 -0.0163 0.194 Uiso 1 1 calc R . .
C33 C 0.5983(10) 0.3091(10) 0.1023(10) 0.180(5) Uani 1 1 d . . .
H33 H 0.6693 0.3457 0.0608 0.216 Uiso 1 1 calc R . .
C34 C 0.5988(9) 0.2370(7) 0.2038(13) 0.203(6) Uani 1 1 d . . .
H34 H 0.6703 0.2146 0.2277 0.244 Uiso 1 1 calc R . .
C35 C 0.4950(6) 0.2021(6) 0.2643(8) 0.161(3) Uani 1 1 d . . .
H35 H 0.4899 0.1630 0.3378 0.194 Uiso 1 1 calc R . .
C36 C 0.3925(5) 0.2172(4) 0.2306(5) 0.1023(18) Uani 1 1 d . . .
H36 H 0.3220 0.1833 0.2782 0.123 Uiso 1 1 calc R . .
C37 C 0.3919(5) 0.2828(6) 0.1256(7) 0.117(2) Uani 1 1 d . . .
C38 C 0.2824(8) 0.3101(7) 0.0875(6) 0.174(3) Uani 1 1 d . . .
H38A H 0.2761 0.2449 0.0575 0.260 Uiso 1 1 calc R . .
H38B H 0.2869 0.3845 0.0312 0.260 Uiso 1 1 calc R . .
H38C H 0.2108 0.3192 0.1485 0.260 Uiso 1 1 calc R . .
O1 O 0.16914(18) 0.08237(17) 1.49953(16) 0.0394(5) Uani 1 1 d . . .
O2 O -0.1167(2) 0.28965(19) 1.20804(17) 0.0495(6) Uani 1 1 d . . .
O3 O 0.22893(19) -0.06048(19) 1.15492(17) 0.0500(6) Uani 1 1 d . . .
O4 O 0.05459(19) 0.24619(19) 0.81148(16) 0.0474(6) Uani 1 1 d . . .


_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 1.502(4) . ?
C1 C25 1.518(4) 2_667 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.384(4) . ?
C2 C7 1.395(4) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9300 . ?
C4 O2 1.384(3) . ?
C4 C5 1.394(4) . ?
C5 C6 1.396(4) . ?
C5 C8 1.526(4) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9300 . ?
C7 O1 1.369(3) . ?
C8 C9 1.503(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.389(4) . ?
C9 C10 1.393(4) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9300 . ?
C11 O4 1.385(3) . ?
C11 C12 1.389(4) . ?
C12 C13 1.395(4) . ?
C12 C15 1.512(4) . ?
C13 C14 1.384(4) . ?
C13 H13 0.9300 . ?
C14 O3 1.381(3) . ?
C15 C16 1.519(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.386(4) . ?
C16 C17 1.386(4) . ?
C17 C18 1.391(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(4) . ?
C19 C22 1.487(3) . ?
C20 C21 1.383(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.392(4) . ?
C22 C23 1.399(4) . ?
C23 C24 1.381(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(4) . ?
C25 C1 1.518(4) 2_667 ?
C26 C27 1.381(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O1 1.420(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O2 1.397(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O3 1.408(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O4 1.418(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.370(12) . ?
C32 C37 1.416(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.356(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.274(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.341(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.371(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.437(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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 C25 114.8(2) . 2_667 ?
C2 C1 H1A 108.6 . . ?
C25 C1 H1A 108.6 2_667 . ?
C2 C1 H1B 108.6 . . ?
C25 C1 H1B 108.6 2_667 . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C7 118.4(2) . . ?
C3 C2 C1 120.8(2) . . ?
C7 C2 C1 120.8(2) . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
O2 C4 C3 123.3(2) . . ?
O2 C4 C5 116.5(2) . . ?
C3 C4 C5 120.1(2) . . ?
C4 C5 C6 118.0(2) . . ?
C4 C5 C8 120.7(2) . . ?
C6 C5 C8 121.2(2) . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
O1 C7 C6 124.0(2) . . ?
O1 C7 C2 115.8(2) . . ?
C6 C7 C2 120.2(2) . . ?
C9 C8 C5 114.8(2) . . ?
C9 C8 H8A 108.6 . . ?
C5 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C5 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C14 C9 C10 118.0(3) . . ?
C14 C9 C8 121.4(2) . . ?
C10 C9 C8 120.5(3) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
O4 C11 C10 123.4(3) . . ?
O4 C11 C12 115.9(2) . . ?
C10 C11 C12 120.7(2) . . ?
C11 C12 C13 117.7(3) . . ?
C11 C12 C15 121.7(2) . . ?
C13 C12 C15 120.5(3) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
O3 C14 C13 123.6(3) . . ?
O3 C14 C9 115.9(2) . . ?
C13 C14 C9 120.5(2) . . ?
C12 C15 C16 115.3(2) . . ?
C12 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C12 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C21 C16 C17 117.7(2) . . ?
C21 C16 C15 119.3(2) . . ?
C17 C16 C15 123.0(2) . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 117.3(2) . . ?
C18 C19 C22 121.8(2) . . ?
C20 C19 C22 120.8(2) . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 121.6(3) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
C27 C22 C23 117.6(2) . . ?
C27 C22 C19 121.4(2) . . ?
C23 C22 C19 121.0(2) . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 117.7(2) . . ?
C24 C25 C1 121.9(2) . 2_667 ?
C26 C25 C1 120.4(2) . 2_667 ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C22 121.3(2) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 115.3(8) . . ?
C33 C32 H32 122.4 . . ?
C37 C32 H32 122.4 . . ?
C34 C33 C32 125.2(10) . . ?
C34 C33 H33 117.4 . . ?
C32 C33 H33 117.4 . . ?
C35 C34 C33 115.6(11) . . ?
C35 C34 H34 122.2 . . ?
C33 C34 H34 122.2 . . ?
C34 C35 C36 125.4(10) . . ?
C34 C35 H35 117.3 . . ?
C36 C35 H35 117.3 . . ?
C35 C36 C37 119.7(6) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C32 118.1(7) . . ?
C36 C37 C38 122.3(6) . . ?
C32 C37 C38 119.4(8) . . ?
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 . . ?
C7 O1 C28 117.2(2) . . ?
C4 O2 C29 117.6(2) . . ?
C14 O3 C30 118.0(2) . . ?
C11 O4 C31 117.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 C1 C2 C3 -91.4(3) 2_667 . . . ?
C25 C1 C2 C7 87.3(3) 2_667 . . . ?
C7 C2 C3 C4 1.1(4) . . . . ?
C1 C2 C3 C4 179.8(2) . . . . ?
C2 C3 C4 O2 -179.1(2) . . . . ?
C2 C3 C4 C5 3.1(4) . . . . ?
O2 C4 C5 C6 178.1(2) . . . . ?
C3 C4 C5 C6 -3.9(4) . . . . ?
O2 C4 C5 C8 -4.7(4) . . . . ?
C3 C4 C5 C8 173.3(2) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C8 C5 C6 C7 -176.4(2) . . . . ?
C5 C6 C7 O1 -177.4(2) . . . . ?
C5 C6 C7 C2 3.3(4) . . . . ?
C3 C2 C7 O1 176.5(2) . . . . ?
C1 C2 C7 O1 -2.2(4) . . . . ?
C3 C2 C7 C6 -4.2(4) . . . . ?
C1 C2 C7 C6 177.1(2) . . . . ?
C4 C5 C8 C9 84.0(3) . . . . ?
C6 C5 C8 C9 -98.9(3) . . . . ?
C5 C8 C9 C14 80.9(3) . . . . ?
C5 C8 C9 C10 -100.9(3) . . . . ?
C14 C9 C10 C11 1.0(4) . . . . ?
C8 C9 C10 C11 -177.2(2) . . . . ?
C9 C10 C11 O4 -178.5(2) . . . . ?
C9 C10 C11 C12 1.8(4) . . . . ?
O4 C11 C12 C13 177.8(2) . . . . ?
C10 C11 C12 C13 -2.6(4) . . . . ?
O4 C11 C12 C15 -2.9(4) . . . . ?
C10 C11 C12 C15 176.8(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C15 C12 C13 C14 -178.9(2) . . . . ?
C12 C13 C14 O3 179.5(2) . . . . ?
C12 C13 C14 C9 2.4(4) . . . . ?
C10 C9 C14 O3 179.6(2) . . . . ?
C8 C9 C14 O3 -2.1(4) . . . . ?
C10 C9 C14 C13 -3.1(4) . . . . ?
C8 C9 C14 C13 175.1(2) . . . . ?
C11 C12 C15 C16 96.6(3) . . . . ?
C13 C12 C15 C16 -84.0(3) . . . . ?
C12 C15 C16 C21 166.0(2) . . . . ?
C12 C15 C16 C17 -14.2(4) . . . . ?
C21 C16 C17 C18 -1.0(4) . . . . ?
C15 C16 C17 C18 179.1(2) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 1.8(4) . . . . ?
C17 C18 C19 C22 -177.0(2) . . . . ?
C18 C19 C20 C21 -2.1(4) . . . . ?
C22 C19 C20 C21 176.8(2) . . . . ?
C19 C20 C21 C16 0.8(4) . . . . ?
C17 C16 C21 C20 0.8(4) . . . . ?
C15 C16 C21 C20 -179.4(2) . . . . ?
C18 C19 C22 C27 -142.4(3) . . . . ?
C20 C19 C22 C27 38.7(4) . . . . ?
C18 C19 C22 C23 38.7(4) . . . . ?
C20 C19 C22 C23 -140.1(3) . . . . ?
C27 C22 C23 C24 -1.5(4) . . . . ?
C19 C22 C23 C24 177.4(3) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 C26 1.6(4) . . . . ?
C23 C24 C25 C1 -176.1(3) . . . 2_667 ?
C24 C25 C26 C27 -1.5(4) . . . . ?
C1 C25 C26 C27 176.3(2) 2_667 . . . ?
C25 C26 C27 C22 -0.1(4) . . . . ?
C23 C22 C27 C26 1.7(4) . . . . ?
C19 C22 C27 C26 -177.3(2) . . . . ?
C37 C32 C33 C34 5.0(15) . . . . ?
C32 C33 C34 C35 -9.3(17) . . . . ?
C33 C34 C35 C36 9.3(14) . . . . ?
C34 C35 C36 C37 -5.2(11) . . . . ?
C35 C36 C37 C32 0.3(9) . . . . ?
C35 C36 C37 C38 -175.1(6) . . . . ?
C33 C32 C37 C36 -0.3(10) . . . . ?
C33 C32 C37 C38 175.2(7) . . . . ?
C6 C7 O1 C28 5.0(4) . . . . ?
C2 C7 O1 C28 -175.7(2) . . . . ?
C3 C4 O2 C29 15.8(4) . . . . ?
C5 C4 O2 C29 -166.3(3) . . . . ?
C13 C14 O3 C30 17.1(4) . . . . ?
C9 C14 O3 C30 -165.7(3) . . . . ?
C10 C11 O4 C31 -4.0(4) . . . . ?
C12 C11 O4 C31 175.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_m-xylene2_Bp_ExP6
_database_code_depnum_ccdc_archive 'CCDC 1450376'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        m-xylene2_Bp_ExP6
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H60 O8, 2(C8 H10)'
_chemical_formula_sum            'C78 H80 O8'
_chemical_formula_weight         1145.42

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.3535(13)
_cell_length_b                   11.5292(13)
_cell_length_c                   13.4501(15)
_cell_angle_alpha                70.421(2)
_cell_angle_beta                 73.067(2)
_cell_angle_gamma                78.916(2)
_cell_volume                     1578.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9901
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8484
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         26.04
_reflns_number_total             6039
_reflns_number_gt                3899
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0696P)²+0.1331P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6039
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1532
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8846(2) 0.7032(2) 0.73596(17) 0.0346(5) Uani 1 1 d . . .
H1A H 0.8656 0.7569 0.7820 0.042 Uiso 1 1 calc R . .
H1B H 0.9641 0.6563 0.7424 0.042 Uiso 1 1 calc R . .
C2 C 0.8967(2) 0.7835(2) 0.61913(17) 0.0305(5) Uani 1 1 d . . .
C3 C 0.8332(2) 0.9016(2) 0.59447(17) 0.0313(5) Uani 1 1 d . . .
C4 C 0.85079(19) 0.9767(2) 0.48718(17) 0.0307(5) Uani 1 1 d . . .
H4 H 0.8100 1.0563 0.4722 0.037 Uiso 1 1 calc R . .
C5 C 0.92770(19) 0.9356(2) 0.40202(17) 0.0292(5) Uani 1 1 d . . .
C6 C 0.9872(2) 0.8152(2) 0.42670(18) 0.0324(5) Uani 1 1 d . . .
C7 C 0.9718(2) 0.7416(2) 0.53437(18) 0.0339(5) Uani 1 1 d . . .
H7 H 1.0132 0.6623 0.5496 0.041 Uiso 1 1 calc R . .
C8 C 0.9509(2) 1.0202(2) 0.28636(17) 0.0317(5) Uani 1 1 d . . .
H8A H 1.0386 1.0095 0.2523 0.038 Uiso 1 1 calc R . .
H8B H 0.9307 1.1052 0.2884 0.038 Uiso 1 1 calc R . .
C9 C 0.87868(19) 1.00009(19) 0.21542(16) 0.0284(5) Uani 1 1 d . . .
C10 C 0.7605(2) 1.0601(2) 0.21260(17) 0.0315(5) Uani 1 1 d . . .
C11 C 0.7018(2) 1.0514(2) 0.13845(18) 0.0331(5) Uani 1 1 d . . .
H11 H 0.6249 1.0957 0.1345 0.040 Uiso 1 1 calc R . .
C12 C 0.75529(19) 0.9781(2) 0.07026(17) 0.0288(5) Uani 1 1 d . . .
C13 C 0.87013(19) 0.9103(2) 0.07907(17) 0.0284(5) Uani 1 1 d . . .
C14 C 0.9312(2) 0.9246(2) 0.14917(17) 0.0310(5) Uani 1 1 d . . .
H14 H 1.0093 0.8825 0.1517 0.037 Uiso 1 1 calc R . .
C15 C 0.6923(2) 0.9694(2) -0.01154(17) 0.0323(5) Uani 1 1 d . . .
H15A H 0.7548 0.9653 -0.0775 0.039 Uiso 1 1 calc R . .
H15B H 0.6370 1.0443 -0.0299 0.039 Uiso 1 1 calc R . .
C16 C 0.61881(19) 0.8586(2) 0.02781(17) 0.0285(5) Uani 1 1 d . . .
C17 C 0.5590(2) 0.8123(2) 0.13719(18) 0.0345(5) Uani 1 1 d . . .
H17 H 0.5682 0.8466 0.1877 0.041 Uiso 1 1 calc R . .
C18 C 0.4864(2) 0.7163(2) 0.17166(17) 0.0340(5) Uani 1 1 d . . .
H18 H 0.4478 0.6869 0.2452 0.041 Uiso 1 1 calc R . .
C19 C 0.46981(19) 0.6627(2) 0.09899(17) 0.0286(5) Uani 1 1 d . . .
C20 C 0.53118(19) 0.7076(2) -0.00992(17) 0.0305(5) Uani 1 1 d . . .
H20 H 0.5227 0.6728 -0.0603 0.037 Uiso 1 1 calc R . .
C21 C 0.60477(19) 0.8037(2) -0.04452(17) 0.0305(5) Uani 1 1 d . . .
H21 H 0.6454 0.8317 -0.1177 0.037 Uiso 1 1 calc R . .
C22 C 0.38608(19) 0.56348(19) 0.13718(17) 0.0276(5) Uani 1 1 d . . .
C23 C 0.3875(2) 0.4674(2) 0.23323(17) 0.0327(5) Uani 1 1 d . . .
H23 H 0.4466 0.4613 0.2707 0.039 Uiso 1 1 calc R . .
C24 C 0.3029(2) 0.3807(2) 0.27408(17) 0.0327(5) Uani 1 1 d . . .
H24 H 0.3063 0.3175 0.3382 0.039 Uiso 1 1 calc R . .
C25 C 0.21326(19) 0.38701(19) 0.22076(17) 0.0276(5) Uani 1 1 d . . .
C26 C 0.2141(2) 0.4804(2) 0.12328(17) 0.0304(5) Uani 1 1 d . . .
H26 H 0.1562 0.4850 0.0850 0.036 Uiso 1 1 calc R . .
C27 C 0.29914(19) 0.5666(2) 0.08188(17) 0.0308(5) Uani 1 1 d . . .
H27 H 0.2980 0.6276 0.0160 0.037 Uiso 1 1 calc R . .
C28 C 0.6987(2) 1.0606(2) 0.6614(2) 0.0521(7) Uani 1 1 d . . .
H28A H 0.7606 1.1170 0.6244 0.078 Uiso 1 1 calc R . .
H28B H 0.6542 1.0754 0.7293 0.078 Uiso 1 1 calc R . .
H28C H 0.6421 1.0728 0.6169 0.078 Uiso 1 1 calc R . .
C29 C 1.0890(3) 0.6497(3) 0.3532(2) 0.0723(10) Uani 1 1 d . . .
H29A H 1.1388 0.6129 0.4049 0.109 Uiso 1 1 calc R . .
H29B H 1.1329 0.6362 0.2846 0.109 Uiso 1 1 calc R . .
H29C H 1.0127 0.6126 0.3793 0.109 Uiso 1 1 calc R . .
C30 C 0.5831(3) 1.1679(4) 0.2996(3) 0.0917(13) Uani 1 1 d . . .
H30A H 0.5664 1.2265 0.2339 0.138 Uiso 1 1 calc R . .
H30B H 0.5569 1.2057 0.3572 0.138 Uiso 1 1 calc R . .
H30C H 0.5388 1.0972 0.3191 0.138 Uiso 1 1 calc R . .
C31 C 1.0279(2) 0.7597(2) 0.0247(2) 0.0445(6) Uani 1 1 d . . .
H31A H 1.0925 0.8123 0.0035 0.067 Uiso 1 1 calc R . .
H31B H 1.0475 0.7069 -0.0212 0.067 Uiso 1 1 calc R . .
H31C H 1.0205 0.7099 0.0991 0.067 Uiso 1 1 calc R . .
C32 C 0.3328(3) 0.4870(3) 0.5265(2) 0.0735(10) Uani 1 1 d . . .
H32 H 0.3671 0.4825 0.4559 0.088 Uiso 1 1 calc R . .
C33 C 0.3156(4) 0.5983(3) 0.5461(3) 0.0892(12) Uani 1 1 d . . .
H33 H 0.3371 0.6690 0.4887 0.107 Uiso 1 1 calc R . .
C34 C 0.2672(3) 0.6071(3) 0.6488(3) 0.0717(9) Uani 1 1 d . . .
H34 H 0.2557 0.6837 0.6612 0.086 Uiso 1 1 calc R . .
C35 C 0.2352(2) 0.5030(3) 0.7346(2) 0.0530(7) Uani 1 1 d . . .
C36 C 0.2507(2) 0.3922(3) 0.7126(2) 0.0457(6) Uani 1 1 d . . .
H36 H 0.2267 0.3220 0.7697 0.055 Uiso 1 1 calc R . .
C37 C 0.3001(2) 0.3806(2) 0.6098(2) 0.0453(6) Uani 1 1 d . . .
C38 C 0.1889(3) 0.5090(4) 0.8499(3) 0.0901(12) Uani 1 1 d . . .
H38A H 0.1057 0.4869 0.8786 0.135 Uiso 1 1 calc R . .
H38B H 0.1905 0.5915 0.8509 0.135 Uiso 1 1 calc R . .
H38C H 0.2411 0.4523 0.8937 0.135 Uiso 1 1 calc R . .
C39 C 0.3201(3) 0.2565(3) 0.5895(3) 0.0690(9) Uani 1 1 d . . .
H39A H 0.3081 0.1922 0.6578 0.103 Uiso 1 1 calc R . .
H39B H 0.4028 0.2442 0.5468 0.103 Uiso 1 1 calc R . .
H39C H 0.2620 0.2540 0.5509 0.103 Uiso 1 1 calc R . .
O1 O 0.75644(15) 0.93688(15) 0.68137(13) 0.0455(4) Uani 1 1 d . . .
O2 O 1.06342(16) 0.77813(16) 0.33958(13) 0.0488(5) Uani 1 1 d . . .
O3 O 0.70963(15) 1.13031(16) 0.28299(14) 0.0468(5) Uani 1 1 d . . .
O4 O 0.91388(14) 0.83375(14) 0.01410(12) 0.0373(4) Uani 1 1 d . . .


_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 1.514(3) . ?
C1 C25 1.522(3) 2_666 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.380(3) . ?
C2 C3 1.394(3) . ?
C3 O1 1.371(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(3) . ?
C5 C8 1.511(3) . ?
C6 O2 1.381(3) . ?
C6 C7 1.390(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.521(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.385(3) . ?
C9 C10 1.391(3) . ?
C10 O3 1.379(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(3) . ?
C12 C15 1.514(3) . ?
C13 O4 1.373(3) . ?
C13 C14 1.388(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.519(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.384(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(3) . ?
C19 C22 1.488(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.387(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.384(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(3) . ?
C25 C1 1.522(3) 2_666 ?
C26 C27 1.384(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O1 1.422(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O2 1.412(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O3 1.393(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O4 1.423(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.362(4) . ?
C32 C37 1.382(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.361(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(4) . ?
C35 C38 1.506(4) . ?
C36 C37 1.374(3) . ?
C36 H36 0.9300 . ?
C37 C39 1.508(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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 C25 115.59(18) . 2_666 ?
C2 C1 H1A 108.4 . . ?
C25 C1 H1A 108.4 2_666 . ?
C2 C1 H1B 108.4 . . ?
C25 C1 H1B 108.4 2_666 . ?
H1A C1 H1B 107.4 . . ?
C7 C2 C3 118.3(2) . . ?
C7 C2 C1 120.7(2) . . ?
C3 C2 C1 121.0(2) . . ?
O1 C3 C4 123.8(2) . . ?
O1 C3 C2 115.97(19) . . ?
C4 C3 C2 120.2(2) . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 C8 121.0(2) . . ?
C6 C5 C8 120.9(2) . . ?
O2 C6 C7 123.6(2) . . ?
O2 C6 C5 116.2(2) . . ?
C7 C6 C5 120.1(2) . . ?
C2 C7 C6 121.6(2) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C5 C8 C9 115.33(17) . . ?
C5 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
C5 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C14 C9 C10 118.5(2) . . ?
C14 C9 C8 120.5(2) . . ?
C10 C9 C8 121.0(2) . . ?
O3 C10 C11 123.3(2) . . ?
O3 C10 C9 116.61(19) . . ?
C11 C10 C9 120.0(2) . . ?
C12 C11 C10 121.5(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 118.3(2) . . ?
C11 C12 C15 121.7(2) . . ?
C13 C12 C15 120.0(2) . . ?
O4 C13 C14 125.0(2) . . ?
O4 C13 C12 115.17(19) . . ?
C14 C13 C12 119.8(2) . . ?
C9 C14 C13 121.6(2) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C12 C15 C16 114.27(17) . . ?
C12 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C12 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C21 C16 C17 117.86(19) . . ?
C21 C16 C15 121.02(19) . . ?
C17 C16 C15 121.06(19) . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 121.5(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 117.55(19) . . ?
C18 C19 C22 120.50(19) . . ?
C20 C19 C22 121.92(19) . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C16 C21 C20 121.20(19) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C27 C22 C23 117.38(19) . . ?
C27 C22 C19 121.37(19) . . ?
C23 C22 C19 121.16(19) . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 120.9(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 117.72(19) . . ?
C24 C25 C1 123.04(19) . 2_666 ?
C26 C25 C1 119.24(18) . 2_666 ?
C27 C26 C25 121.46(19) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C22 121.0(2) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C37 C32 H32 119.5 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 118.1(3) . . ?
C36 C35 C38 120.6(3) . . ?
C34 C35 C38 121.2(3) . . ?
C37 C36 C35 122.8(3) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C36 C37 C32 117.1(3) . . ?
C36 C37 C39 121.3(3) . . ?
C32 C37 C39 121.6(3) . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C3 O1 C28 117.96(19) . . ?
C6 O2 C29 117.5(2) . . ?
C10 O3 C30 117.4(2) . . ?
C13 O4 C31 116.40(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 C1 C2 C7 -86.4(3) 2_666 . . . ?
C25 C1 C2 C3 94.2(3) 2_666 . . . ?
C7 C2 C3 O1 177.73(19) . . . . ?
C1 C2 C3 O1 -2.8(3) . . . . ?
C7 C2 C3 C4 -3.1(3) . . . . ?
C1 C2 C3 C4 176.38(18) . . . . ?
O1 C3 C4 C5 -178.7(2) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 C8 -176.99(18) . . . . ?
C4 C5 C6 O2 -179.71(18) . . . . ?
C8 C5 C6 O2 -2.2(3) . . . . ?
C4 C5 C6 C7 -2.1(3) . . . . ?
C8 C5 C6 C7 175.34(19) . . . . ?
C3 C2 C7 C6 1.4(3) . . . . ?
C1 C2 C7 C6 -178.03(19) . . . . ?
O2 C6 C7 C2 178.6(2) . . . . ?
C5 C6 C7 C2 1.2(3) . . . . ?
C4 C5 C8 C9 -101.6(2) . . . . ?
C6 C5 C8 C9 81.0(3) . . . . ?
C5 C8 C9 C14 -94.6(2) . . . . ?
C5 C8 C9 C10 87.6(3) . . . . ?
C14 C9 C10 O3 177.44(18) . . . . ?
C8 C9 C10 O3 -4.8(3) . . . . ?
C14 C9 C10 C11 -5.0(3) . . . . ?
C8 C9 C10 C11 172.80(19) . . . . ?
O3 C10 C11 C12 -178.94(19) . . . . ?
C9 C10 C11 C12 3.7(3) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C10 C11 C12 C15 -179.34(19) . . . . ?
C11 C12 C13 O4 176.00(17) . . . . ?
C15 C12 C13 O4 -3.5(3) . . . . ?
C11 C12 C13 C14 -4.6(3) . . . . ?
C15 C12 C13 C14 175.91(18) . . . . ?
C10 C9 C14 C13 1.5(3) . . . . ?
C8 C9 C14 C13 -176.25(18) . . . . ?
O4 C13 C14 C9 -177.39(19) . . . . ?
C12 C13 C14 C9 3.3(3) . . . . ?
C11 C12 C15 C16 -96.2(2) . . . . ?
C13 C12 C15 C16 83.2(2) . . . . ?
C12 C15 C16 C21 -149.8(2) . . . . ?
C12 C15 C16 C17 32.9(3) . . . . ?
C21 C16 C17 C18 -1.2(3) . . . . ?
C15 C16 C17 C18 176.2(2) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C17 C18 C19 C22 -176.9(2) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C22 C19 C20 C21 177.3(2) . . . . ?
C17 C16 C21 C20 1.5(3) . . . . ?
C15 C16 C21 C20 -175.8(2) . . . . ?
C19 C20 C21 C16 -0.5(3) . . . . ?
C18 C19 C22 C27 132.7(2) . . . . ?
C20 C19 C22 C27 -45.4(3) . . . . ?
C18 C19 C22 C23 -43.8(3) . . . . ?
C20 C19 C22 C23 138.1(2) . . . . ?
C27 C22 C23 C24 -2.2(3) . . . . ?
C19 C22 C23 C24 174.4(2) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 2.2(3) . . . . ?
C23 C24 C25 C1 -177.9(2) . . . 2_666 ?
C24 C25 C26 C27 -1.8(3) . . . . ?
C1 C25 C26 C27 178.3(2) 2_666 . . . ?
C25 C26 C27 C22 -0.6(3) . . . . ?
C23 C22 C27 C26 2.6(3) . . . . ?
C19 C22 C27 C26 -174.0(2) . . . . ?
C37 C32 C33 C34 1.0(6) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 -1.6(5) . . . . ?
C33 C34 C35 C38 176.2(3) . . . . ?
C34 C35 C36 C37 2.2(4) . . . . ?
C38 C35 C36 C37 -175.7(3) . . . . ?
C35 C36 C37 C32 -1.1(4) . . . . ?
C35 C36 C37 C39 177.7(3) . . . . ?
C33 C32 C37 C36 -0.5(5) . . . . ?
C33 C32 C37 C39 -179.3(3) . . . . ?
C4 C3 O1 C28 -4.9(3) . . . . ?
C2 C3 O1 C28 174.3(2) . . . . ?
C7 C6 O2 C29 24.8(3) . . . . ?
C5 C6 O2 C29 -157.7(2) . . . . ?
C11 C10 O3 C30 16.7(4) . . . . ?
C9 C10 O3 C30 -165.8(3) . . . . ?
C14 C13 O4 C31 3.3(3) . . . . ?
C12 C13 O4 C31 -177.40(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.043
