# 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_70DPM6
_database_code_depnum_ccdc_archive 'CCDC 1493981'
_audit_update_record             
;
2016-07-15 deposited with the CCDC.
2016-09-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            70DPM6
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H34 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1207.22

_chemical_melting_point          ?

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

_cell_length_a                   10.8278(4)
_cell_length_b                   30.7175(14)
_cell_length_c                   16.9665(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.171(2)
_cell_angle_gamma                90
_cell_volume                     5516.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3862
_cell_measurement_theta_min      2.3376
_cell_measurement_theta_max      17.5410
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'intense green'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2480

_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  1.00

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            65373
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.1279
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             10116
_reflns_number_gt                4070
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.3909
_refine_ls_R_factor_gt           0.2609
_refine_ls_wR_factor_gt          0.6744
_refine_ls_wR_factor_ref         0.7616
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.127
_refine_ls_number_reflns         10116
_refine_ls_number_parameters     442
_refine_ls_number_restraints     14
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.6130P)²+3.3000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.787
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3264(10) 0.2368(4) 0.2709(6) 0.068(4) Uani d . . . 1 . .
C C2 0.2423(10) 0.2138(4) 0.1984(7) 0.068(3) Uani d . . . 1 . .
C C3 0.2709(13) 0.2150(4) 0.1229(8) 0.078(4) Uani d . . . 1 . .
H H3 0.344 0.229 0.1156 0.094 Uiso calc U . R 1 . .
C C4 0.1922(12) 0.1958(5) 0.0587(8) 0.074(3) Uani d . . . 1 . .
H H4 0.2118 0.1977 0.008 0.089 Uiso calc U . R 1 . .
C C5 0.0848(13) 0.1737(4) 0.0667(8) 0.072(3) Uani d . . . 1 . .
C C6 0.0565(10) 0.1717(4) 0.1445(7) 0.070(3) Uani d . . . 1 . .
H H6 -0.0158 0.1575 0.1524 0.084 Uiso calc U . R 1 . .
C C7 0.1355(11) 0.1905(5) 0.2064(8) 0.078(4) Uani d . . . 1 . .
H H7 0.1181 0.1879 0.2576 0.094 Uiso calc U . R 1 . .
O O1 0.0159(9) 0.1546(3) 0.0034(6) 0.083(3) Uani d . . . 1 . .
C C8 -0.0893(19) 0.1331(6) 0.0098(10) 0.118(6) Uani d . . D 1 . .
H H8A -0.1401 0.152 0.0361 0.141 Uiso calc U . R 1 . .
H H8B -0.0656 0.108 0.0443 0.141 Uiso calc U . R 1 . .
C C9 -0.170(2) 0.1178(7) -0.0696(10) 0.130(7) Uani d . . D 1 . .
H H9A -0.1144 0.1031 -0.0991 0.156 Uiso calc U . R 1 . .
H H9B -0.2021 0.1435 -0.1005 0.156 Uiso calc U . R 1 . .
C C10 -0.283(3) 0.0872(12) -0.069(2) 0.25(2) Uani d . . D 1 . .
H H10A -0.3268 0.081 -0.124 0.3 Uiso calc U . R 1 . .
H H10B -0.2538 0.06 -0.043 0.3 Uiso calc U . R 1 . .
C C11 -0.374(3) 0.1092(13) -0.024(3) 0.239(18) Uani d . . D 1 . .
H H11A -0.4166 0.1331 -0.056 0.286 Uiso calc U . R 1 . .
H H11B -0.3263 0.1213 0.0262 0.286 Uiso calc U . R 1 . .
C C12 -0.473(5) 0.0776(14) -0.005(4) 0.35(3) Uiso d . . D 1 . .
H H12A -0.4377 0.0572 0.0375 0.419 Uiso calc U . R 1 . .
H H12B -0.5165 0.0619 -0.0524 0.419 Uiso calc U . R 1 . .
C C13 -0.557(5) 0.112(2) 0.023(4) 0.32(3) Uiso d . . D 1 . .
H H13A -0.5092 0.1384 0.0371 0.487 Uiso calc U . . 1 . .
H H13B -0.586 0.1016 0.0691 0.487 Uiso calc U . . 1 . .
H H13C -0.6284 0.1182 -0.0198 0.487 Uiso calc U . . 1 . .
C C14 0.2915(10) 0.2818(4) 0.2880(7) 0.066(3) Uani d . . . 1 . .
C C15 0.1995(12) 0.2924(5) 0.3314(7) 0.076(4) Uani d . . . 1 . .
H H15 0.157 0.2705 0.3528 0.091 Uiso calc U . R 1 . .
C C16 0.1731(14) 0.3339(5) 0.3418(8) 0.084(4) Uani d . . . 1 . .
H H16 0.1138 0.3404 0.3725 0.1 Uiso calc U . R 1 . .
C C17 0.2288(15) 0.3672(5) 0.3099(10) 0.091(4) Uani d . . . 1 . .
C C18 0.3175(14) 0.3574(5) 0.2667(9) 0.086(4) Uani d . . . 1 . .
H H18 0.3542 0.3797 0.2425 0.103 Uiso calc U . R 1 . .
C C19 0.3531(12) 0.3160(4) 0.2582(7) 0.068(3) Uani d . . . 1 . .
H H19 0.419 0.3102 0.2324 0.082 Uiso calc U . R 1 . .
O O2 0.1934(14) 0.4087(4) 0.3273(7) 0.118(4) Uani d . . . 1 . .
C C20 0.244(2) 0.4442(7) 0.3003(15) 0.145(8) Uani d . . D 1 . .
H H20A 0.2182 0.4463 0.2421 0.174 Uiso calc U . R 1 . .
H H20B 0.3353 0.4432 0.3151 0.174 Uiso calc U . R 1 . .
C C21 0.193(2) 0.4831(7) 0.3410(14) 0.166(10) Uani d . . D 1 . .
H H21A 0.238 0.5092 0.3317 0.199 Uiso calc U . R 1 . .
H H21B 0.2082 0.4782 0.3987 0.199 Uiso calc U . R 1 . .
C C22 0.050(3) 0.4904(7) 0.3088(14) 0.167(11) Uani d . . D 1 . .
H H22A 0.0362 0.4954 0.2512 0.2 Uiso calc U . R 1 . .
H H22B 0.0065 0.4636 0.3166 0.2 Uiso calc U . R 1 . .
C C23 -0.013(3) 0.5277(10) 0.346(2) 0.213(13) Uiso d . . D 1 . .
H H23A 0.0215 0.555 0.3318 0.256 Uiso calc U . R 1 . .
H H23B 0.0083 0.5249 0.404 0.256 Uiso calc U . R 1 . .
C C24 -0.158(3) 0.5294(16) 0.318(3) 0.28(2) Uiso d . . D 1 . .
H H24A -0.1807 0.5366 0.2615 0.341 Uiso calc U . R 1 . .
H H24B -0.1934 0.501 0.3257 0.341 Uiso calc U . R 1 . .
C C25 -0.214(6) 0.5634(18) 0.367(4) 0.32(3) Uiso d . . D 1 . .
H H25A -0.2432 0.588 0.3332 0.483 Uiso calc U . . 1 . .
H H25B -0.1504 0.5726 0.4121 0.483 Uiso calc U . . 1 . .
H H25C -0.2836 0.5508 0.3859 0.483 Uiso calc U . . 1 . .
C C1F 0.3683(11) 0.2070(4) 0.3454(7) 0.064(3) Uiso d . . . 1 . .
C C2F 0.3539(14) 0.1597(5) 0.3489(10) 0.093(4) Uiso d . . . 1 . .
C C3F 0.3970(13) 0.1296(5) 0.3038(9) 0.083(4) Uiso d . . . 1 . .
C C4F 0.4892(15) 0.1471(5) 0.2495(10) 0.091(4) Uiso d . . . 1 . .
C C5F 0.5203(12) 0.1863(4) 0.2495(8) 0.077(3) Uiso d . . . 1 . .
C C6F 0.4622(11) 0.2234(4) 0.2873(7) 0.064(3) Uiso d . . . 1 . .
C C7F 0.5738(13) 0.2501(4) 0.3284(9) 0.083(4) Uiso d . . . 1 . .
C C8F 0.5867(13) 0.2647(4) 0.4083(9) 0.084(4) Uiso d . . . 1 . .
C C9F 0.5001(12) 0.2509(4) 0.4569(8) 0.078(3) Uiso d . . . 1 . .
C C10F 0.4102(11) 0.2215(4) 0.4311(7) 0.064(3) Uiso d . . . 1 . .
C C11F 0.3873(14) 0.1865(5) 0.4805(9) 0.088(4) Uiso d . . . 1 . .
C C12F 0.3575(13) 0.1507(4) 0.4351(9) 0.083(4) Uiso d . . . 1 . .
C C13F 0.3927(19) 0.1072(7) 0.4629(13) 0.127(6) Uiso d . . . 1 . .
C C14F 0.5515(14) 0.0754(5) 0.3059(7) 0.137(7) Uiso d . . G 1 . .
C C15F 0.4485(12) 0.0884(4) 0.3371(7) 0.120(6) Uiso d . . G 1 . .
C C16F 0.4371(10) 0.0745(4) 0.4132(7) 0.104(5) Uiso d . . G 1 . .
C C32F 0.5288(13) 0.0476(4) 0.4582(7) 0.122(6) Uiso d . . G 1 . .
C C33F 0.6318(12) 0.0346(4) 0.4270(9) 0.137(7) Uiso d . . G 1 . .
C C34F 0.6432(12) 0.0485(5) 0.3509(10) 0.168(9) Uiso d . . G 1 . .
C C17F 0.5781(16) 0.1077(5) 0.2566(10) 0.102(5) Uiso d . . . 1 . .
C C18F 0.7387(9) 0.1620(3) 0.2515(7) 0.098(4) Uiso d . . G 1 . .
C C19F 0.6938(10) 0.1195(4) 0.2466(8) 0.113(5) Uiso d . . G 1 . .
C C36F 0.7735(14) 0.0856(3) 0.2794(10) 0.172(9) Uiso d . . G 1 . .
C C37F 0.8979(13) 0.0943(4) 0.3171(10) 0.197(11) Uiso d . . G 1 . .
C C38F 0.9428(9) 0.1368(4) 0.3219(8) 0.101(5) Uiso d . . G 1 . .
C C39F 0.8631(10) 0.1707(3) 0.2891(7) 0.104(5) Uiso d . . G 1 . .
C C20F 0.6499(14) 0.1985(5) 0.2485(10) 0.095(4) Uiso d . . . 1 . .
C C21F 0.6782(15) 0.2351(5) 0.2965(10) 0.094(4) Uiso d . . . 1 . .
C C22F 0.8045(16) 0.2402(5) 0.3499(11) 0.103(5) Uiso d . . . 1 . .
C C23F 0.8178(14) 0.2602(5) 0.4283(10) 0.092(4) Uiso d . . . 1 . .
C C24F 0.7111(16) 0.2692(5) 0.4541(10) 0.102(5) Uiso d . . . 1 . .
C C25F 0.7059(15) 0.2594(5) 0.5390(10) 0.095(4) Uiso d . . . 1 . .
C C26F 0.5757(13) 0.2448(5) 0.5417(9) 0.084(4) Uiso d . . . 1 . .
C C27F 0.5489(13) 0.2135(5) 0.5893(9) 0.083(4) Uiso d . . . 1 . .
C C28F 0.4526(12) 0.1838(4) 0.5642(8) 0.079(4) Uiso d . . . 1 . .
C C29F 0.5234(12) 0.0676(3) 0.5516(8) 0.121(6) Uiso d . . G 1 . .
C C30F 0.4454(8) 0.1040(3) 0.5444(5) 0.079(3) Uiso d . . G 1 . .
C C31F 0.4787(8) 0.1393(3) 0.5957(6) 0.072(3) Uiso d . . G 1 . .
C C48F 0.5899(9) 0.1382(4) 0.6542(6) 0.092(4) Uiso d . . G 1 . .
C C49F 0.6678(10) 0.1018(5) 0.6614(8) 0.178(10) Uiso d . . G 1 . .
C C50F 0.6346(13) 0.0665(4) 0.6101(10) 0.218(13) Uiso d . . G 1 . .
C C35F 0.754(2) 0.0517(7) 0.3396(14) 0.141(7) Uiso d . . . 1 . .
C C40F 0.8968(13) 0.2083(4) 0.3366(9) 0.083(4) Uiso d . . . 1 . .
C C41F 1.004(2) 0.1937(8) 0.4010(15) 0.144(7) Uiso d . . . 1 . .
C C42F 1.0121(17) 0.2067(6) 0.4662(7) 0.205(12) Uiso d . . G 1 . .
C C43F 0.9269(14) 0.2379(4) 0.4862(8) 0.116(5) Uiso d . . G 1 . .
C C44F 0.9207(12) 0.2316(4) 0.5682(8) 0.116(5) Uiso d . . G 1 . .
C C60F 1.0022(13) 0.1965(4) 0.5988(7) 0.113(5) Uiso d . . G 1 . .
C C61F 1.0586(13) 0.1811(4) 0.5358(9) 0.115(5) Uiso d . . G 1 . .
C C45F 0.8047(18) 0.2374(6) 0.5930(12) 0.118(5) Uiso d . . . 1 . .
C C46F 0.781(3) 0.2058(9) 0.6506(18) 0.181(10) Uiso d . . D 1 . .
C C47F 0.6538(16) 0.1922(5) 0.6489(11) 0.105(5) Uiso d . . . 1 . .
C C51F 0.749(2) 0.0377(7) 0.5792(15) 0.144(7) Uiso d . . . 1 . .
C C52F 0.7411(18) 0.0254(6) 0.4928(12) 0.118(6) Uiso d . . . 1 . .
C C53F 0.8584(12) 0.0268(4) 0.4869(10) 0.122(6) Uiso d . . G 1 . .
C C54F 0.8536(15) 0.0369(6) 0.4064(8) 0.180(10) Uiso d . . G 1 . .
C C55F 0.9375(17) 0.0671(6) 0.3862(7) 0.191(11) Uiso d . . G 1 . .
C C56F 1.0262(14) 0.0871(5) 0.4464(10) 0.127(6) Uiso d . . G 1 . .
C C67F 1.0310(12) 0.0770(4) 0.5269(8) 0.137(7) Uiso d . . G 1 . .
C C68F 0.9471(13) 0.0469(5) 0.5471(7) 0.119(5) Uiso d . . G 1 . .
C C57F 1.089(3) 0.1203(9) 0.4552(15) 0.177(10) Uiso d . . D 1 . .
C C58F 1.026(2) 0.1459(7) 0.3918(15) 0.143(7) Uiso d . . D 1 . .
C C59F 1.096(3) 0.1437(9) 0.5268(17) 0.167(9) Uiso d . . D 1 . .
C C62F 0.9892(18) 0.1701(6) 0.6516(12) 0.116(5) Uiso d . . . 1 . .
C C63F 0.860(2) 0.1695(8) 0.6817(16) 0.152(8) Uiso d . . D 1 . .
C C64F 0.823(2) 0.1150(8) 0.6884(15) 0.145(7) Uiso d . . . 1 . .
C C65F 0.934(2) 0.0930(7) 0.6619(14) 0.138(7) Uiso d . . . 1 . .
C C66F 0.886(2) 0.0553(8) 0.6159(14) 0.138(7) Uiso d . . . 1 . .
C C69F 1.0705(19) 0.1133(7) 0.5803(13) 0.125(6) Uiso d . . . 1 . .
C C70F 1.0120(14) 0.1223(5) 0.6402(9) 0.089(4) Uiso d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C14 . 1.479(18) ?
C1 C6F . 1.496(15) ?
C1 C2 . 1.538(17) ?
C1 C1F . 1.548(16) ?
C2 C3 . 1.381(17) ?
C2 C7 . 1.390(17) ?
C3 C4 . 1.367(19) ?
C3 H3 . 0.93 ?
C4 C5 . 1.378(18) ?
C4 H4 . 0.93 ?
C5 O1 . 1.311(15) ?
C5 C6 . 1.418(18) ?
C6 C7 . 1.339(18) ?
C6 H6 . 0.93 ?
C7 H7 . 0.93 ?
O1 C8 . 1.34(2) ?
C8 C9 . 1.518(16) ?
C8 H8A . 0.97 ?
C8 H8B . 0.97 ?
C9 C10 . 1.549(18) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C10 C11 . 1.526(19) ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C11 C12 . 1.528(19) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C12 C13 . 1.54(2) ?
C12 H12A . 0.97 ?
C12 H12B . 0.97 ?
C13 H13A . 0.96 ?
C13 H13B . 0.96 ?
C13 H13C . 0.96 ?
C14 C15 . 1.396(16) ?
C14 C19 . 1.395(17) ?
C15 C16 . 1.325(19) ?
C15 H15 . 0.93 ?
C16 C17 . 1.36(2) ?
C16 H16 . 0.93 ?
C17 C18 . 1.36(2) ?
C17 O2 . 1.380(17) ?
C18 C19 . 1.345(18) ?
C18 H18 . 0.93 ?
C19 H19 . 0.93 ?
O2 C20 . 1.34(2) ?
C20 C21 . 1.540(17) ?
C20 H20A . 0.97 ?
C20 H20B . 0.97 ?
C21 C22 . 1.543(17) ?
C21 H21A . 0.97 ?
C21 H21B . 0.97 ?
C22 C23 . 1.533(18) ?
C22 H22A . 0.97 ?
C22 H22B . 0.97 ?
C23 C24 . 1.542(19) ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C24 C25 . 1.53(2) ?
C24 H24A . 0.97 ?
C24 H24B . 0.97 ?
C25 H25A . 0.96 ?
C25 H25B . 0.96 ?
C25 H25C . 0.96 ?
C1F C2F . 1.466(19) ?
C1F C10F . 1.496(17) ?
C1F C6F . 1.638(16) ?
C2F C3F . 1.34(2) ?
C2F C12F . 1.48(2) ?
C3F C15F . 1.447(17) ?
C3F C4F . 1.59(2) ?
C4F C5F . 1.251(17) ?
C4F C17F . 1.54(2) ?
C5F C20F . 1.46(2) ?
C5F C6F . 1.508(17) ?
C6F C7F . 1.503(18) ?
C7F C8F . 1.41(2) ?
C7F C21F . 1.43(2) ?
C8F C24F . 1.41(2) ?
C8F C9F . 1.436(19) ?
C9F C10F . 1.332(17) ?
C9F C26F . 1.51(2) ?
C10F C11F . 1.417(19) ?
C11F C12F . 1.345(19) ?
C11F C28F . 1.45(2) ?
C12F C13F . 1.44(2) ?
C13F C30F . 1.38(2) ?
C13F C16F . 1.46(2) ?
C14F C17F . 1.367(19) ?
C14F C15F . 1.39 ?
C14F C34F . 1.39 ?
C15F C16F . 1.39 ?
C16F C32F . 1.39 ?
C32F C33F . 1.39 ?
C32F C29F . 1.712(16) ?
C33F C34F . 1.39 ?
C33F C52F . 1.47(2) ?
C34F C35F . 1.25(2) ?
C17F C19F . 1.349(19) ?
C18F C19F . 1.39 ?
C18F C39F . 1.39 ?
C18F C20F . 1.471(18) ?
C19F C36F . 1.39 ?
C36F C37F . 1.39 ?
C36F C35F . 1.50(3) ?
C37F C38F . 1.39 ?
C37F C55F . 1.431(17) ?
C38F C58F . 1.36(3) ?
C38F C39F . 1.39 ?
C39F C40F . 1.412(17) ?
C20F C21F . 1.38(2) ?
C21F C22F . 1.48(2) ?
C22F C23F . 1.45(2) ?
C22F C40F . 1.45(2) ?
C23F C24F . 1.35(2) ?
C23F C43F . 1.529(19) ?
C24F C25F . 1.48(2) ?
C25F C45F . 1.42(2) ?
C25F C26F . 1.49(2) ?
C26F C27F . 1.328(19) ?
C27F C28F . 1.383(19) ?
C27F C47F . 1.50(2) ?
C28F C31F . 1.473(16) ?
C29F C30F . 1.39 ?
C29F C50F . 1.39 ?
C30F C31F . 1.39 ?
C31F C48F . 1.39 ?
C48F C49F . 1.39 ?
C48F C47F . 1.81(2) ?
C49F C50F . 1.39 ?
C49F C64F . 1.70(3) ?
C50F C51F . 1.69(2) ?
C35F C54F . 1.47(3) ?
C40F C41F . 1.49(3) ?
C41F C42F . 1.16(3) ?
C41F C58F . 1.50(3) ?
C42F C43F . 1.42 ?
C42F C61F . 1.42 ?
C43F C44F . 1.42 ?
C44F C60F . 1.42 ?
C44F C45F . 1.42(2) ?
C60F C62F . 1.24(2) ?
C60F C61F . 1.42 ?
C61F C59F . 1.24(3) ?
C45F C46F . 1.44(3) ?
C46F C63F . 1.433(18) ?
C46F C47F . 1.44(3) ?
C51F C52F . 1.50(3) ?
C51F C66F . 1.58(3) ?
C52F C53F . 1.30(2) ?
C53F C54F . 1.39 ?
C53F C68F . 1.39 ?
C54F C55F . 1.39 ?
C55F C56F . 1.39 ?
C56F C57F . 1.22(3) ?
C56F C67F . 1.39 ?
C56F C58F . 2.03(3) ?
C67F C68F . 1.39 ?
C67F C69F . 1.44(2) ?
C67F C57F . 1.99(3) ?
C68F C66F . 1.48(2) ?
C57F C58F . 1.391(18) ?
C57F C59F . 1.400(18) ?
C59F C69F . 1.37(3) ?
C62F C70F . 1.51(2) ?
C62F C63F . 1.59(3) ?
C63F C64F . 1.73(3) ?
C64F C65F . 1.52(3) ?
C65F C70F . 1.34(2) ?
C65F C66F . 1.43(3) ?
C69F C70F . 1.34(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C14 C1 C6F . . 120.2(11) ?
C14 C1 C2 . . 116.9(9) ?
C6F C1 C2 . . 114.6(10) ?
C14 C1 C1F . . 115.7(10) ?
C6F C1 C1F . . 65.1(7) ?
C2 C1 C1F . . 113.9(11) ?
C3 C2 C7 . . 117.3(12) ?
C3 C2 C1 . . 121.3(11) ?
C7 C2 C1 . . 121.4(10) ?
C4 C3 C2 . . 120.2(11) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C3 C4 C5 . . 122.1(11) ?
C3 C4 H4 . . 118.9 ?
C5 C4 H4 . . 118.9 ?
O1 C5 C4 . . 119.1(12) ?
O1 C5 C6 . . 123.1(12) ?
C4 C5 C6 . . 117.8(12) ?
C7 C6 C5 . . 118.9(11) ?
C7 C6 H6 . . 120.5 ?
C5 C6 H6 . . 120.5 ?
C6 C7 C2 . . 123.5(11) ?
C6 C7 H7 . . 118.2 ?
C2 C7 H7 . . 118.2 ?
C5 O1 C8 . . 120.0(12) ?
O1 C8 C9 . . 114.8(15) ?
O1 C8 H8A . . 108.6 ?
C9 C8 H8A . . 108.6 ?
O1 C8 H8B . . 108.6 ?
C9 C8 H8B . . 108.6 ?
H8A C8 H8B . . 107.5 ?
C8 C9 C10 . . 119.4(19) ?
C8 C9 H9A . . 107.5 ?
C10 C9 H9A . . 107.5 ?
C8 C9 H9B . . 107.5 ?
C10 C9 H9B . . 107.5 ?
H9A C9 H9B . . 107.0 ?
C11 C10 C9 . . 109.(3) ?
C11 C10 H10A . . 109.8 ?
C9 C10 H10A . . 109.8 ?
C11 C10 H10B . . 109.8 ?
C9 C10 H10B . . 109.8 ?
H10A C10 H10B . . 108.3 ?
C10 C11 C12 . . 112.(3) ?
C10 C11 H11A . . 109.2 ?
C12 C11 H11A . . 109.2 ?
C10 C11 H11B . . 109.2 ?
C12 C11 H11B . . 109.2 ?
H11A C11 H11B . . 107.9 ?
C11 C12 C13 . . 96.(2) ?
C11 C12 H12A . . 112.5 ?
C13 C12 H12A . . 112.5 ?
C11 C12 H12B . . 112.5 ?
C13 C12 H12B . . 112.5 ?
H12A C12 H12B . . 110.0 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C15 C14 C19 . . 117.6(12) ?
C15 C14 C1 . . 124.2(11) ?
C19 C14 C1 . . 118.2(10) ?
C16 C15 C14 . . 119.5(12) ?
C16 C15 H15 . . 120.2 ?
C14 C15 H15 . . 120.2 ?
C15 C16 C17 . . 123.0(13) ?
C15 C16 H16 . . 118.5 ?
C17 C16 H16 . . 118.5 ?
C18 C17 C16 . . 118.2(13) ?
C18 C17 O2 . . 125.4(16) ?
C16 C17 O2 . . 116.4(15) ?
C19 C18 C17 . . 121.1(14) ?
C19 C18 H18 . . 119.4 ?
C17 C18 H18 . . 119.4 ?
C18 C19 C14 . . 120.3(12) ?
C18 C19 H19 . . 119.9 ?
C14 C19 H19 . . 119.9 ?
C20 O2 C17 . . 121.8(15) ?
O2 C20 C21 . . 105.6(17) ?
O2 C20 H20A . . 110.6 ?
C21 C20 H20A . . 110.6 ?
O2 C20 H20B . . 110.6 ?
C21 C20 H20B . . 110.6 ?
H20A C20 H20B . . 108.8 ?
C20 C21 C22 . . 112.4(16) ?
C20 C21 H21A . . 109.1 ?
C22 C21 H21A . . 109.1 ?
C20 C21 H21B . . 109.1 ?
C22 C21 H21B . . 109.1 ?
H21A C21 H21B . . 107.8 ?
C23 C22 C21 . . 118.(2) ?
C23 C22 H22A . . 107.9 ?
C21 C22 H22A . . 107.9 ?
C23 C22 H22B . . 107.9 ?
C21 C22 H22B . . 107.9 ?
H22A C22 H22B . . 107.2 ?
C22 C23 C24 . . 115.(3) ?
C22 C23 H23A . . 108.6 ?
C24 C23 H23A . . 108.6 ?
C22 C23 H23B . . 108.6 ?
C24 C23 H23B . . 108.6 ?
H23A C23 H23B . . 107.6 ?
C25 C24 C23 . . 111.(4) ?
C25 C24 H24A . . 109.5 ?
C23 C24 H24A . . 109.5 ?
C25 C24 H24B . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 108.1 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C2F C1F C10F . . 105.5(10) ?
C2F C1F C1 . . 127.1(11) ?
C10F C1F C1 . . 126.5(10) ?
C2F C1F C6F . . 114.4(10) ?
C10F C1F C6F . . 113.2(9) ?
C1 C1F C6F . . 55.9(7) ?
C3F C2F C1F . . 127.4(13) ?
C3F C2F C12F . . 119.6(14) ?
C1F C2F C12F . . 104.2(12) ?
C2F C3F C15F . . 122.0(14) ?
C2F C3F C4F . . 115.7(13) ?
C15F C3F C4F . . 106.5(11) ?
C5F C4F C17F . . 126.5(14) ?
C5F C4F C3F . . 121.9(13) ?
C17F C4F C3F . . 98.6(12) ?
C4F C5F C20F . . 120.6(13) ?
C4F C5F C6F . . 126.3(13) ?
C20F C5F C6F . . 107.4(11) ?
C1 C6F C5F . . 127.6(11) ?
C1 C6F C7F . . 126.8(11) ?
C5F C6F C7F . . 104.1(10) ?
C1 C6F C1F . . 59.0(7) ?
C5F C6F C1F . . 113.0(9) ?
C7F C6F C1F . . 115.4(10) ?
C8F C7F C21F . . 122.8(13) ?
C8F C7F C6F . . 121.8(12) ?
C21F C7F C6F . . 105.8(12) ?
C7F C8F C24F . . 116.8(13) ?
C7F C8F C9F . . 121.0(12) ?
C24F C8F C9F . . 112.0(13) ?
C10F C9F C8F . . 122.1(12) ?
C10F C9F C26F . . 116.2(12) ?
C8F C9F C26F . . 107.1(11) ?
C9F C10F C11F . . 121.8(12) ?
C9F C10F C1F . . 124.8(11) ?
C11F C10F C1F . . 107.2(10) ?
C12F C11F C10F . . 109.4(13) ?
C12F C11F C28F . . 121.6(13) ?
C10F C11F C28F . . 120.9(13) ?
C11F C12F C13F . . 123.8(16) ?
C11F C12F C2F . . 111.5(13) ?
C13F C12F C2F . . 116.5(14) ?
C30F C13F C12F . . 114.8(16) ?
C30F C13F C16F . . 114.3(16) ?
C12F C13F C16F . . 123.1(16) ?
C17F C14F C15F . . 108.3(12) ?
C17F C14F C34F . . 123.4(12) ?
C15F C14F C34F . . 120.0 ?
C14F C15F C16F . . 120.0 ?
C14F C15F C3F . . 112.2(10) ?
C16F C15F C3F . . 121.9(10) ?
C15F C16F C32F . . 120.0 ?
C15F C16F C13F . . 115.5(12) ?
C32F C16F C13F . . 112.1(12) ?
C33F C32F C16F . . 120.0 ?
C33F C32F C29F . . 129.9(9) ?
C16F C32F C29F . . 97.8(8) ?
C32F C33F C34F . . 120.0 ?
C32F C33F C52F . . 110.4(12) ?
C34F C33F C52F . . 123.2(12) ?
C35F C34F C33F . . 116.2(15) ?
C35F C34F C14F . . 117.5(15) ?
C33F C34F C14F . . 120.0 ?
C19F C17F C14F . . 126.4(15) ?
C19F C17F C4F . . 111.2(13) ?
C14F C17F C4F . . 114.2(14) ?
C19F C18F C39F . . 120.0 ?
C19F C18F C20F . . 119.8(9) ?
C39F C18F C20F . . 115.6(9) ?
C17F C19F C18F . . 124.6(11) ?
C17F C19F C36F . . 105.2(11) ?
C18F C19F C36F . . 120.0 ?
C19F C36F C37F . . 120.0 ?
C19F C36F C35F . . 128.6(13) ?
C37F C36F C35F . . 94.9(13) ?
C38F C37F C36F . . 120.0 ?
C38F C37F C55F . . 117.4(12) ?
C36F C37F C55F . . 111.0(12) ?
C58F C38F C37F . . 113.8(13) ?
C58F C38F C39F . . 115.8(13) ?
C37F C38F C39F . . 120.0 ?
C38F C39F C18F . . 120.0 ?
C38F C39F C40F . . 108.7(10) ?
C18F C39F C40F . . 121.8(9) ?
C21F C20F C5F . . 107.2(13) ?
C21F C20F C18F . . 122.5(14) ?
C5F C20F C18F . . 115.2(12) ?
C20F C21F C7F . . 113.0(13) ?
C20F C21F C22F . . 120.4(14) ?
C7F C21F C22F . . 115.9(14) ?
C23F C22F C40F . . 119.5(15) ?
C23F C22F C21F . . 120.5(14) ?
C40F C22F C21F . . 114.3(14) ?
C24F C23F C22F . . 117.3(15) ?
C24F C23F C43F . . 118.8(14) ?
C22F C23F C43F . . 108.3(13) ?
C23F C24F C8F . . 125.9(16) ?
C23F C24F C25F . . 118.9(15) ?
C8F C24F C25F . . 106.7(14) ?
C45F C25F C24F . . 122.9(15) ?
C45F C25F C26F . . 115.2(14) ?
C24F C25F C26F . . 108.6(13) ?
C27F C26F C25F . . 124.5(13) ?
C27F C26F C9F . . 121.7(13) ?
C25F C26F C9F . . 105.1(11) ?
C26F C27F C28F . . 122.6(14) ?
C26F C27F C47F . . 119.6(13) ?
C28F C27F C47F . . 109.5(12) ?
C27F C28F C11F . . 116.3(12) ?
C27F C28F C31F . . 115.2(11) ?
C11F C28F C31F . . 115.2(11) ?
C30F C29F C50F . . 120.0 ?
C30F C29F C32F . . 110.2(9) ?
C50F C29F C32F . . 117.3(9) ?
C29F C30F C31F . . 120.0 ?
C29F C30F C13F . . 105.1(11) ?
C31F C30F C13F . . 124.6(11) ?
C30F C31F C48F . . 120.0 ?
C30F C31F C28F . . 119.5(8) ?
C48F C31F C28F . . 110.6(8) ?
C49F C48F C31F . . 120.0 ?
C49F C48F C47F . . 120.7(9) ?
C31F C48F C47F . . 103.1(8) ?
C50F C49F C48F . . 120.0 ?
C50F C49F C64F . . 117.8(11) ?
C48F C49F C64F . . 112.4(11) ?
C49F C50F C29F . . 120.0 ?
C49F C50F C51F . . 119.5(12) ?
C29F C50F C51F . . 111.8(12) ?
C34F C35F C54F . . 115.(2) ?
C34F C35F C36F . . 116.(2) ?
C54F C35F C36F . . 123.5(18) ?
C39F C40F C22F . . 122.5(13) ?
C39F C40F C41F . . 104.0(14) ?
C22F C40F C41F . . 123.2(15) ?
C42F C41F C58F . . 117.(2) ?
C42F C41F C40F . . 119.(2) ?
C58F C41F C40F . . 109.3(18) ?
C41F C42F C43F . . 122.6(18) ?
C41F C42F C61F . . 122.9(17) ?
C43F C42F C61F . . 108.0 ?
C42F C43F C44F . . 108.0 ?
C42F C43F C23F . . 127.0(12) ?
C44F C43F C23F . . 120.0(12) ?
C60F C44F C43F . . 108.0 ?
C60F C44F C45F . . 120.5(12) ?
C43F C44F C45F . . 120.1(13) ?
C62F C60F C44F . . 127.3(14) ?
C62F C60F C61F . . 117.4(14) ?
C44F C60F C61F . . 108.0 ?
C59F C61F C42F . . 118.6(18) ?
C59F C61F C60F . . 127.2(18) ?
C42F C61F C60F . . 108.0 ?
C44F C45F C25F . . 117.5(16) ?
C44F C45F C46F . . 114.2(18) ?
C25F C45F C46F . . 123.(2) ?
C63F C46F C45F . . 127.(3) ?
C63F C46F C47F . . 106.(2) ?
C45F C46F C47F . . 119.(2) ?
C46F C47F C27F . . 118.3(17) ?
C46F C47F C48F . . 130.0(16) ?
C27F C47F C48F . . 101.0(11) ?
C52F C51F C66F . . 109.0(18) ?
C52F C51F C50F . . 122.7(18) ?
C66F C51F C50F . . 112.8(17) ?
C53F C52F C33F . . 125.4(17) ?
C53F C52F C51F . . 102.3(18) ?
C33F C52F C51F . . 124.3(17) ?
C52F C53F C54F . . 104.4(14) ?
C52F C53F C68F . . 119.7(13) ?
C54F C53F C68F . . 120.0 ?
C55F C54F C53F . . 120.0 ?
C55F C54F C35F . . 91.0(14) ?
C53F C54F C35F . . 134.2(14) ?
C54F C55F C56F . . 120.0 ?
C54F C55F C37F . . 119.6(13) ?
C56F C55F C37F . . 112.6(13) ?
C57F C56F C55F . . 137.9(17) ?
C57F C56F C67F . . 99.4(17) ?
C55F C56F C67F . . 120.0 ?
C57F C56F C58F . . 42.0(12) ?
C55F C56F C58F . . 97.1(12) ?
C67F C56F C58F . . 130.0(11) ?
C68F C67F C56F . . 120.0 ?
C68F C67F C69F . . 118.8(12) ?
C56F C67F C69F . . 112.9(13) ?
C68F C67F C57F . . 154.4(10) ?
C56F C67F C57F . . 37.1(10) ?
C69F C67F C57F . . 77.2(12) ?
C67F C68F C53F . . 120.0 ?
C67F C68F C66F . . 120.2(13) ?
C53F C68F C66F . . 107.6(13) ?
C56F C57F C58F . . 102.(2) ?
C56F C57F C59F . . 118.(3) ?
C58F C57F C59F . . 108.(2) ?
C56F C57F C67F . . 43.6(11) ?
C58F C57F C67F . . 133.(2) ?
C59F C57F C67F . . 77.2(18) ?
C38F C58F C57F . . 133.(2) ?
C38F C58F C41F . . 101.9(18) ?
C57F C58F C41F . . 122.(2) ?
C38F C58F C56F . . 98.9(14) ?
C57F C58F C56F . . 35.9(14) ?
C41F C58F C56F . . 144.0(18) ?
C61F C59F C69F . . 116.(2) ?
C61F C59F C57F . . 129.(3) ?
C69F C59F C57F . . 104.(2) ?
C60F C62F C70F . . 119.9(16) ?
C60F C62F C63F . . 118.9(18) ?
C70F C62F C63F . . 102.0(15) ?
C46F C63F C62F . . 111.(2) ?
C46F C63F C64F . . 131.(2) ?
C62F C63F C64F . . 105.1(17) ?
C65F C64F C49F . . 127.7(19) ?
C65F C64F C63F . . 101.9(17) ?
C49F C64F C63F . . 116.1(16) ?
C70F C65F C66F . . 125.(2) ?
C70F C65F C64F . . 111.3(19) ?
C66F C65F C64F . . 107.7(19) ?
C65F C66F C68F . . 113.6(18) ?
C65F C66F C51F . . 134.(2) ?
C68F C66F C51F . . 99.7(17) ?
C70F C69F C59F . . 124.(2) ?
C70F C69F C67F . . 120.9(17) ?
C59F C69F C67F . . 100.6(19) ?
C65F C70F C69F . . 119.8(17) ?
C65F C70F C62F . . 119.3(16) ?
C69F C70F C62F . . 114.7(15) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C16 H16 O1 4_566 0.93 2.66 3.536(16) 157.4 ?

