# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_structure3
_database_code_depnum_ccdc_archive 'CCDC 1558131'
_audit_update_record             
;
2017-06-23 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) (2-methyl-2-propanol) (2-propanol) Clathrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 O2, C4 H10 O1, C3 H8 O1'
_chemical_formula_sum            'C98 H90 O10'
_chemical_formula_weight         1427.70

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.328(2)
_cell_length_b                   11.176(2)
_cell_length_c                   18.112(4)
_cell_angle_alpha                75.76(3)
_cell_angle_beta                 79.16(3)
_cell_angle_gamma                88.31(3)
_cell_volume                     1989.9(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6986
_cell_measurement_theta_min      1.18
_cell_measurement_theta_max      27.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             758
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9776
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
Absorption corrections were made using the program SADABS 
(Sheldrick, 1996)
;

_diffrn_ambient_temperature      153(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 Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26255
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         27.75
_reflns_number_total             9307
_reflns_number_gt                6983
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0571P)²+0.3524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9307
_refine_ls_number_parameters     582
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O13 O 0.61434(9) 0.61667(8) 0.26384(5) 0.0290(2) Uani 1 1 d D . .
O16 O 1.13006(9) 0.69462(8) 0.20033(5) 0.0266(2) Uani 1 1 d D . .
O41 O 0.97046(10) 0.61880(8) 0.34276(5) 0.0284(2) Uani 1 1 d D . .
O44 O 0.77850(11) 0.45929(9) 0.34568(6) 0.0368(2) Uani 1 1 d DU . .
O48 O 0.35360(10) 0.57737(10) 0.26102(6) 0.0364(2) Uani 1 1 d DU . .
H13 H 0.5225(7) 0.6002(17) 0.2659(11) 0.060(5) Uiso 1 1 d D . .
H16 H 1.0748(16) 0.6763(17) 0.2511(5) 0.063(6) Uiso 1 1 d D . .
H41 H 0.8990(13) 0.5607(14) 0.3467(11) 0.064(6) Uiso 1 1 d D . .
H48H H 0.304(2) 0.6365(16) 0.2311(11) 0.086(7) Uiso 1 1 d D . .
H44 H 0.7201(17) 0.5050(17) 0.3135(10) 0.076(6) Uiso 1 1 d D . .
C1 C 0.59306(12) 0.84088(12) 0.21128(7) 0.0260(3) Uani 1 1 d . . .
C2 C 0.61072(14) 0.90505(14) 0.26485(9) 0.0347(3) Uani 1 1 d . . .
H2 H 0.6659 0.8744 0.3015 0.042 Uiso 1 1 calc R . .
C3 C 0.54515(16) 1.01612(15) 0.26357(10) 0.0460(4) Uani 1 1 d . . .
H3 H 0.5562 1.0624 0.2996 0.055 Uiso 1 1 calc R . .
C4 C 0.46397(17) 1.05975(15) 0.21027(11) 0.0499(4) Uani 1 1 d . . .
H4 H 0.4190 1.1350 0.2109 0.060 Uiso 1 1 calc R . .
C5 C 0.44716(15) 0.99599(15) 0.15626(10) 0.0420(4) Uani 1 1 d . . .
H5 H 0.3911 1.0265 0.1200 0.050 Uiso 1 1 calc R . .
C6 C 0.51395(13) 0.88635(13) 0.15609(8) 0.0307(3) Uani 1 1 d . . .
C7 C 0.52432(12) 0.80349(13) 0.10338(8) 0.0304(3) Uani 1 1 d . . .
C8 C 0.46968(14) 0.80895(17) 0.03789(9) 0.0432(4) Uani 1 1 d . . .
H8 H 0.4117 0.8734 0.0214 0.052 Uiso 1 1 calc R . .
C9 C 0.50141(17) 0.71882(18) -0.00261(9) 0.0502(5) Uani 1 1 d . . .
H9 H 0.4644 0.7217 -0.0472 0.060 Uiso 1 1 calc R . .
C10 C 0.58590(17) 0.62449(17) 0.02056(9) 0.0452(4) Uani 1 1 d . . .
H10 H 0.6064 0.5637 -0.0082 0.054 Uiso 1 1 calc R . .
C11 C 0.64107(15) 0.61835(14) 0.08599(8) 0.0346(3) Uani 1 1 d . . .
H11 H 0.6994 0.5540 0.1022 0.042 Uiso 1 1 calc R . .
C12 C 0.60917(12) 0.70753(12) 0.12652(7) 0.0264(3) Uani 1 1 d . . .
C13 C 0.65644(12) 0.72025(12) 0.19931(7) 0.0240(3) Uani 1 1 d . . .
C14 C 0.80099(12) 0.73158(11) 0.18606(7) 0.0232(3) Uani 1 1 d . . .
C15 C 0.91721(12) 0.75155(11) 0.17038(7) 0.0224(3) Uani 1 1 d . . .
C16 C 1.06059(12) 0.77809(12) 0.14855(7) 0.0230(3) Uani 1 1 d . . .
C17 C 1.10815(12) 0.76962(13) 0.06467(7) 0.0268(3) Uani 1 1 d . . .
C18 C 1.11053(14) 0.66676(15) 0.03528(8) 0.0357(3) Uani 1 1 d . . .
H18 H 1.0838 0.5878 0.0681 0.043 Uiso 1 1 calc R . .
C19 C 1.15358(16) 0.68249(18) -0.04451(9) 0.0454(4) Uani 1 1 d . . .
H19 H 1.1569 0.6132 -0.0664 0.054 Uiso 1 1 calc R . .
C20 C 1.19154(15) 0.79830(18) -0.09212(9) 0.0451(4) Uani 1 1 d . . .
H20 H 1.2204 0.8069 -0.1462 0.054 Uiso 1 1 calc R . .
C21 C 1.18823(13) 0.90112(16) -0.06258(8) 0.0379(4) Uani 1 1 d . . .
H21 H 1.2140 0.9801 -0.0956 0.045 Uiso 1 1 calc R . .
C22 C 1.14618(12) 0.88642(13) 0.01700(7) 0.0288(3) Uani 1 1 d . . .
C23 C 1.13453(12) 0.97647(13) 0.06503(7) 0.0270(3) Uani 1 1 d . . .
C24 C 1.16244(13) 1.10262(14) 0.04612(9) 0.0355(3) Uani 1 1 d . . .
H24 H 1.1925 1.1461 -0.0062 0.043 Uiso 1 1 calc R . .
C25 C 1.14552(14) 1.16342(14) 0.10518(10) 0.0389(4) Uani 1 1 d . . .
H25 H 1.1640 1.2496 0.0930 0.047 Uiso 1 1 calc R . .
C26 C 1.10211(14) 1.10082(14) 0.18180(9) 0.0368(3) Uani 1 1 d . . .
H26 H 1.0931 1.1441 0.2215 0.044 Uiso 1 1 calc R . .
C27 C 1.07155(13) 0.97467(13) 0.20114(8) 0.0307(3) Uani 1 1 d . . .
H27 H 1.0401 0.9318 0.2534 0.037 Uiso 1 1 calc R . .
C28 C 1.08828(12) 0.91409(12) 0.14241(7) 0.0244(3) Uani 1 1 d . . .
C29 C 0.82422(15) 0.70792(13) 0.43866(7) 0.0313(3) Uani 1 1 d . . .
C30 C 0.69976(16) 0.65480(16) 0.45494(8) 0.0417(4) Uani 1 1 d . . .
H30 H 0.6881 0.5712 0.4540 0.050 Uiso 1 1 calc R . .
C31 C 0.59181(19) 0.7271(2) 0.47271(10) 0.0583(5) Uani 1 1 d . . .
H31 H 0.5052 0.6926 0.4838 0.070 Uiso 1 1 calc R . .
C32 C 0.6093(2) 0.8482(2) 0.47431(11) 0.0667(6) Uani 1 1 d . . .
H32 H 0.5344 0.8959 0.4868 0.080 Uiso 1 1 calc R . .
C33 C 0.7339(2) 0.90174(18) 0.45817(10) 0.0579(5) Uani 1 1 d . . .
H33 H 0.7447 0.9853 0.4595 0.069 Uiso 1 1 calc R . .
C34 C 0.84309(18) 0.83099(14) 0.43998(8) 0.0400(4) Uani 1 1 d . . .
C35 C 0.98529(18) 0.86057(13) 0.41975(8) 0.0392(4) Uani 1 1 d U . .
C36 C 1.0567(3) 0.96862(15) 0.41231(9) 0.0582(5) Uani 1 1 d U . .
H36 H 1.0128 1.0408 0.4216 0.070 Uiso 1 1 calc R . .
C37 C 1.1928(3) 0.96832(19) 0.39106(10) 0.0674(6) Uani 1 1 d U . .
H37 H 1.2421 1.0415 0.3855 0.081 Uiso 1 1 calc R . .
C38 C 1.2580(2) 0.86445(18) 0.37785(10) 0.0581(5) Uani 1 1 d U . .
H38 H 1.3514 0.8668 0.3632 0.070 Uiso 1 1 calc R . .
C39 C 1.18875(16) 0.75621(15) 0.38573(8) 0.0408(4) Uani 1 1 d U . .
H39 H 1.2335 0.6838 0.3774 0.049 Uiso 1 1 calc R . .
C40 C 1.05339(15) 0.75641(12) 0.40601(7) 0.0310(3) Uani 1 1 d U . .
C41 C 0.95721(13) 0.65063(12) 0.41574(7) 0.0253(3) Uani 1 1 d . . .
C42 C 0.98543(13) 0.54250(12) 0.47613(7) 0.0246(3) Uani 1 1 d . . .
C43A C 0.9113(5) 0.4034(5) 0.2324(3) 0.0390(8) Uani 0.754(14) 1 d PDU A 1
H43A H 0.8517 0.4504 0.2001 0.059 Uiso 0.754(14) 1 calc PR A 1
H43B H 0.9452 0.3331 0.2116 0.059 Uiso 0.754(14) 1 calc PR A 1
H43C H 0.9850 0.4568 0.2320 0.059 Uiso 0.754(14) 1 calc PR A 1
C44A C 0.8366(5) 0.3566(4) 0.3151(3) 0.0400(9) Uani 0.754(14) 1 d PDU A 1
C45A C 0.9348(7) 0.2985(4) 0.3669(2) 0.0582(13) Uani 0.754(14) 1 d PDU A 1
H45A H 0.9995 0.3612 0.3663 0.087 Uiso 0.754(14) 1 calc PR A 1
H45B H 0.9803 0.2311 0.3474 0.087 Uiso 0.754(14) 1 calc PR A 1
H45C H 0.8874 0.2659 0.4201 0.087 Uiso 0.754(14) 1 calc PR A 1
C46A C 0.7289(9) 0.2645(9) 0.3238(6) 0.115(3) Uani 0.754(14) 1 d PDU A 1
H46A H 0.6868 0.2377 0.3785 0.172 Uiso 0.754(14) 1 calc PR A 1
H46B H 0.7662 0.1930 0.3056 0.172 Uiso 0.754(14) 1 calc PR A 1
H46C H 0.6632 0.3026 0.2931 0.172 Uiso 0.754(14) 1 calc PR A 1
C47 C 0.3197(2) 0.4281(2) 0.19000(12) 0.0535(6) Uani 0.839(3) 1 d PDU B 1
H48A H 0.2879 0.4929 0.1507 0.080 Uiso 0.839(3) 1 calc PR B 1
H48B H 0.2746 0.3498 0.1950 0.080 Uiso 0.839(3) 1 calc PR B 1
H48C H 0.4149 0.4191 0.1745 0.080 Uiso 0.839(3) 1 calc PR B 1
C48 C 0.2915(3) 0.4627(3) 0.26689(19) 0.0396(6) Uani 0.839(3) 1 d PDU B 1
H48 H 0.1941 0.4724 0.2811 0.048 Uiso 0.839(3) 1 calc PR B 1
C49 C 0.3352(3) 0.3723(2) 0.33274(16) 0.0817(10) Uani 0.839(3) 1 d PDU B 1
H49A H 0.4315 0.3674 0.3224 0.123 Uiso 0.839(3) 1 calc PR B 1
H49B H 0.2963 0.2908 0.3384 0.123 Uiso 0.839(3) 1 calc PR B 1
H49C H 0.3063 0.3994 0.3807 0.123 Uiso 0.839(3) 1 calc PR B 1
C50 C 0.4527(9) 0.3619(8) 0.2870(6) 0.035(2) Uani 0.161(3) 1 d PDU B 2
H50A H 0.4788 0.3801 0.3324 0.052 Uiso 0.161(3) 1 calc PR B 2
H50B H 0.5263 0.3815 0.2429 0.052 Uiso 0.161(3) 1 calc PR B 2
H50C H 0.4289 0.2741 0.2985 0.052 Uiso 0.161(3) 1 calc PR B 2
C51 C 0.3352(9) 0.4391(11) 0.2673(9) 0.037(3) Uani 0.161(3) 1 d PDU B 2
H51 H 0.3178 0.4288 0.2167 0.044 Uiso 0.161(3) 1 calc PR B 2
C52 C 0.2127(9) 0.3939(9) 0.3303(5) 0.038(2) Uani 0.161(3) 1 d PDU B 2
H52A H 0.1872 0.3109 0.3288 0.057 Uiso 0.161(3) 1 calc PR B 2
H52B H 0.1399 0.4504 0.3209 0.057 Uiso 0.161(3) 1 calc PR B 2
H52C H 0.2331 0.3915 0.3814 0.057 Uiso 0.161(3) 1 calc PR B 2
C45B C 0.864(2) 0.2699(13) 0.3848(9) 0.079(3) Uani 0.246(14) 1 d PDU A 2
H45D H 0.7951 0.2354 0.4295 0.118 Uiso 0.246(14) 1 calc PR A 2
H45E H 0.9271 0.3184 0.4005 0.118 Uiso 0.246(14) 1 calc PR A 2
H45F H 0.9106 0.2025 0.3656 0.118 Uiso 0.246(14) 1 calc PR A 2
C43B C 0.874(2) 0.380(2) 0.2421(11) 0.067(4) Uani 0.246(14) 1 d PDU A 2
H43D H 0.9033 0.3038 0.2273 0.101 Uiso 0.246(14) 1 calc PR A 2
H43E H 0.9506 0.4333 0.2369 0.101 Uiso 0.246(14) 1 calc PR A 2
H43F H 0.8147 0.4233 0.2083 0.101 Uiso 0.246(14) 1 calc PR A 2
C46B C 0.705(2) 0.2760(19) 0.3111(9) 0.064(3) Uani 0.246(14) 1 d PDU A 2
H46D H 0.6401 0.2510 0.3592 0.095 Uiso 0.246(14) 1 calc PR A 2
H46E H 0.7450 0.2024 0.2967 0.095 Uiso 0.246(14) 1 calc PR A 2
H46F H 0.6615 0.3228 0.2697 0.095 Uiso 0.246(14) 1 calc PR A 2
C44B C 0.8042(19) 0.3507(13) 0.3223(10) 0.053(3) Uani 0.246(14) 1 d PDU A 2


_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
O13 C13 1.4381(16) . ?
O16 C16 1.4310(15) . ?
O41 C41 1.4329(15) . ?
O44 C44B 1.384(14) . ?
O44 C44A 1.460(4) . ?
O48 C48 1.422(3) . ?
O48 C51 1.536(13) . ?
C1 C2 1.380(2) . ?
C1 C6 1.3992(19) . ?
C1 C13 1.5269(19) . ?
C2 C3 1.394(2) . ?
C3 C4 1.386(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.389(2) . ?
C6 C7 1.474(2) . ?
C7 C8 1.394(2) . ?
C7 C12 1.3983(19) . ?
C8 C9 1.383(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.395(2) . ?
C11 C12 1.375(2) . ?
C12 C13 1.5280(17) . ?
C13 C14 1.4710(18) . ?
C14 C15 1.1949(18) . ?
C15 C16 1.4783(18) . ?
C16 C28 1.5280(18) . ?
C16 C17 1.5315(17) . ?
C17 C18 1.378(2) . ?
C17 C22 1.397(2) . ?
C18 C19 1.398(2) . ?
C19 C20 1.388(3) . ?
C20 C21 1.379(2) . ?
C21 C22 1.3948(19) . ?
C22 C23 1.472(2) . ?
C23 C24 1.392(2) . ?
C23 C28 1.4019(18) . ?
C24 C25 1.385(2) . ?
C25 C26 1.387(2) . ?
C26 C27 1.397(2) . ?
C27 C28 1.3778(19) . ?
C29 C30 1.381(2) . ?
C29 C34 1.402(2) . ?
C29 C41 1.527(2) . ?
C30 C31 1.393(2) . ?
C31 C32 1.379(3) . ?
C32 C33 1.384(3) . ?
C33 C34 1.394(2) . ?
C34 C35 1.472(3) . ?
C35 C40 1.393(2) . ?
C35 C36 1.399(2) . ?
C36 C37 1.386(3) . ?
C37 C38 1.374(3) . ?
C38 C39 1.387(2) . ?
C39 C40 1.377(2) . ?
C40 C41 1.5220(19) . ?
C41 C42 1.4800(17) . ?
C42 C42 1.191(2) 2_766 ?
C43A C44A 1.523(4) . ?
C44A C46A 1.497(6) . ?
C44A C45A 1.533(5) . ?
C47 C48 1.510(4) . ?
C48 C49 1.493(3) . ?
C50 C51 1.514(8) . ?
C51 C52 1.539(9) . ?
C45B C44B 1.486(14) . ?
C43B C44B 1.457(14) . ?
C46B C44B 1.413(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44B O44 C44A 13.3(8) . . ?
C48 O48 C51 19.6(3) . . ?
C2 C1 C6 121.44(13) . . ?
C2 C1 C13 128.05(12) . . ?
C6 C1 C13 110.44(12) . . ?
C1 C2 C3 118.04(15) . . ?
C4 C3 C2 120.62(16) . . ?
C5 C4 C3 121.31(15) . . ?
C4 C5 C6 118.54(15) . . ?
C5 C6 C1 120.00(15) . . ?
C5 C6 C7 131.41(14) . . ?
C1 C6 C7 108.53(12) . . ?
C8 C7 C12 119.46(15) . . ?
C8 C7 C6 131.62(14) . . ?
C12 C7 C6 108.89(11) . . ?
C9 C8 C7 118.79(15) . . ?
C8 C9 C10 121.33(14) . . ?
C9 C10 C11 120.26(16) . . ?
C12 C11 C10 118.48(15) . . ?
C11 C12 C7 121.67(13) . . ?
C11 C12 C13 128.10(12) . . ?
C7 C12 C13 110.23(12) . . ?
O13 C13 C14 108.64(10) . . ?
O13 C13 C1 112.87(10) . . ?
C14 C13 C1 110.43(11) . . ?
O13 C13 C12 111.64(10) . . ?
C14 C13 C12 111.38(11) . . ?
C1 C13 C12 101.80(10) . . ?
C15 C14 C13 173.63(13) . . ?
C14 C15 C16 178.27(13) . . ?
O16 C16 C15 110.69(10) . . ?
O16 C16 C28 113.77(10) . . ?
C15 C16 C28 110.18(11) . . ?
O16 C16 C17 111.16(10) . . ?
C15 C16 C17 109.05(10) . . ?
C28 C16 C17 101.60(11) . . ?
C18 C17 C22 121.76(12) . . ?
C18 C17 C16 127.97(13) . . ?
C22 C17 C16 110.21(12) . . ?
C17 C18 C19 117.76(15) . . ?
C20 C19 C18 120.71(16) . . ?
C21 C20 C19 121.37(14) . . ?
C20 C21 C22 118.43(15) . . ?
C21 C22 C17 119.97(14) . . ?
C21 C22 C23 130.97(14) . . ?
C17 C22 C23 109.05(11) . . ?
C24 C23 C28 119.98(13) . . ?
C24 C23 C22 131.62(13) . . ?
C28 C23 C22 108.39(12) . . ?
C25 C24 C23 118.60(13) . . ?
C24 C25 C26 121.19(14) . . ?
C25 C26 C27 120.58(15) . . ?
C28 C27 C26 118.26(13) . . ?
C27 C28 C23 121.36(12) . . ?
C27 C28 C16 128.11(12) . . ?
C23 C28 C16 110.53(11) . . ?
C30 C29 C34 121.60(15) . . ?
C30 C29 C41 128.62(13) . . ?
C34 C29 C41 109.77(14) . . ?
C29 C30 C31 118.21(17) . . ?
C32 C31 C30 120.6(2) . . ?
C31 C32 C33 121.33(17) . . ?
C32 C33 C34 118.87(18) . . ?
C33 C34 C29 119.35(18) . . ?
C33 C34 C35 131.85(16) . . ?
C29 C34 C35 108.80(13) . . ?
C40 C35 C36 118.89(18) . . ?
C40 C35 C34 108.87(13) . . ?
C36 C35 C34 132.23(17) . . ?
C37 C36 C35 118.73(18) . . ?
C38 C37 C36 121.39(17) . . ?
C37 C38 C39 120.6(2) . . ?
C40 C39 C38 118.23(17) . . ?
C39 C40 C35 122.14(14) . . ?
C39 C40 C41 127.57(13) . . ?
C35 C40 C41 110.28(14) . . ?
O41 C41 C42 110.16(10) . . ?
O41 C41 C40 108.10(10) . . ?
C42 C41 C40 110.59(11) . . ?
O41 C41 C29 112.56(10) . . ?
C42 C41 C29 112.81(11) . . ?
C40 C41 C29 102.27(11) . . ?
C42 C42 C41 176.70(18) 2_766 . ?
O44 C44A C46A 108.0(4) . . ?
O44 C44A C43A 110.5(3) . . ?
C46A C44A C43A 114.3(5) . . ?
O44 C44A C45A 105.9(3) . . ?
C46A C44A C45A 109.1(5) . . ?
C43A C44A C45A 108.8(3) . . ?
O48 C48 C49 106.3(2) . . ?
O48 C48 C47 110.7(2) . . ?
C49 C48 C47 115.6(3) . . ?
C50 C51 O48 114.0(8) . . ?
C50 C51 C52 109.8(9) . . ?
O48 C51 C52 107.1(9) . . ?
O44 C44B C46B 123.4(14) . . ?
O44 C44B C43B 108.8(13) . . ?
C46B C44B C43B 95.9(14) . . ?
O44 C44B C45B 104.6(11) . . ?
C46B C44B C45B 104.6(14) . . ?
C43B C44B C45B 120.8(15) . . ?

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 1.2(2) . . . . ?
C13 C1 C2 C3 178.04(13) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C5 C6 C1 1.9(2) . . . . ?
C4 C5 C6 C7 -174.87(14) . . . . ?
C2 C1 C6 C5 -2.4(2) . . . . ?
C13 C1 C6 C5 -179.76(12) . . . . ?
C2 C1 C6 C7 174.97(12) . . . . ?
C13 C1 C6 C7 -2.35(14) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C1 C6 C7 C8 -177.57(14) . . . . ?
C5 C6 C7 C12 177.21(14) . . . . ?
C1 C6 C7 C12 0.20(15) . . . . ?
C12 C7 C8 C9 -0.1(2) . . . . ?
C6 C7 C8 C9 177.45(14) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 C7 -0.5(2) . . . . ?
C10 C11 C12 C13 179.93(12) . . . . ?
C8 C7 C12 C11 0.43(19) . . . . ?
C6 C7 C12 C11 -177.65(12) . . . . ?
C8 C7 C12 C13 -179.89(12) . . . . ?
C6 C7 C12 C13 2.02(14) . . . . ?
C2 C1 C13 O13 66.45(17) . . . . ?
C6 C1 C13 O13 -116.45(11) . . . . ?
C2 C1 C13 C14 -55.38(17) . . . . ?
C6 C1 C13 C14 121.72(12) . . . . ?
C2 C1 C13 C12 -173.75(13) . . . . ?
C6 C1 C13 C12 3.35(13) . . . . ?
C11 C12 C13 O13 -62.90(17) . . . . ?
C7 C12 C13 O13 117.45(12) . . . . ?
C11 C12 C13 C14 58.75(17) . . . . ?
C7 C12 C13 C14 -120.91(12) . . . . ?
C11 C12 C13 C1 176.44(12) . . . . ?
C7 C12 C13 C1 -3.22(13) . . . . ?
O13 C13 C14 C15 -170.3(12) . . . . ?
C1 C13 C14 C15 -46.1(12) . . . . ?
C12 C13 C14 C15 66.3(12) . . . . ?
C13 C14 C15 C16 -35(5) . . . . ?
C14 C15 C16 O16 -157(5) . . . . ?
C14 C15 C16 C28 76(5) . . . . ?
C14 C15 C16 C17 -34(5) . . . . ?
O16 C16 C17 C18 56.85(17) . . . . ?
C15 C16 C17 C18 -65.46(17) . . . . ?
C28 C16 C17 C18 178.22(13) . . . . ?
O16 C16 C17 C22 -125.96(11) . . . . ?
C15 C16 C17 C22 111.73(12) . . . . ?
C28 C16 C17 C22 -4.59(13) . . . . ?
C22 C17 C18 C19 0.5(2) . . . . ?
C16 C17 C18 C19 177.40(13) . . . . ?
C17 C18 C19 C20 -0.5(2) . . . . ?
C18 C19 C20 C21 0.0(2) . . . . ?
C19 C20 C21 C22 0.3(2) . . . . ?
C20 C21 C22 C17 -0.27(19) . . . . ?
C20 C21 C22 C23 178.69(13) . . . . ?
C18 C17 C22 C21 -0.15(19) . . . . ?
C16 C17 C22 C21 -177.54(11) . . . . ?
C18 C17 C22 C23 -179.32(12) . . . . ?
C16 C17 C22 C23 3.29(14) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C17 C22 C23 C24 178.57(13) . . . . ?
C21 C22 C23 C28 -179.43(13) . . . . ?
C17 C22 C23 C28 -0.38(14) . . . . ?
C28 C23 C24 C25 1.04(19) . . . . ?
C22 C23 C24 C25 -177.81(13) . . . . ?
C23 C24 C25 C26 0.2(2) . . . . ?
C24 C25 C26 C27 -1.4(2) . . . . ?
C25 C26 C27 C28 1.3(2) . . . . ?
C26 C27 C28 C23 -0.07(19) . . . . ?
C26 C27 C28 C16 -179.27(12) . . . . ?
C24 C23 C28 C27 -1.10(19) . . . . ?
C22 C23 C28 C27 177.99(11) . . . . ?
C24 C23 C28 C16 178.22(11) . . . . ?
C22 C23 C28 C16 -2.69(14) . . . . ?
O16 C16 C28 C27 -56.83(17) . . . . ?
C15 C16 C28 C27 68.14(16) . . . . ?
C17 C16 C28 C27 -176.37(12) . . . . ?
O16 C16 C28 C23 123.91(11) . . . . ?
C15 C16 C28 C23 -111.13(12) . . . . ?
C17 C16 C28 C23 4.37(13) . . . . ?
C34 C29 C30 C31 0.2(2) . . . . ?
C41 C29 C30 C31 -178.33(13) . . . . ?
C29 C30 C31 C32 -0.3(2) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C32 C33 C34 C29 -0.1(2) . . . . ?
C32 C33 C34 C35 179.35(15) . . . . ?
C30 C29 C34 C33 0.0(2) . . . . ?
C41 C29 C34 C33 178.81(12) . . . . ?
C30 C29 C34 C35 -179.57(12) . . . . ?
C41 C29 C34 C35 -0.78(14) . . . . ?
C33 C34 C35 C40 -179.47(15) . . . . ?
C29 C34 C35 C40 0.05(15) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C29 C34 C35 C36 179.61(14) . . . . ?
C40 C35 C36 C37 0.4(2) . . . . ?
C34 C35 C36 C37 -179.15(15) . . . . ?
C35 C36 C37 C38 -0.5(3) . . . . ?
C36 C37 C38 C39 -0.2(3) . . . . ?
C37 C38 C39 C40 0.9(2) . . . . ?
C38 C39 C40 C35 -1.0(2) . . . . ?
C38 C39 C40 C41 178.16(13) . . . . ?
C36 C35 C40 C39 0.3(2) . . . . ?
C34 C35 C40 C39 179.96(12) . . . . ?
C36 C35 C40 C41 -178.92(12) . . . . ?
C34 C35 C40 C41 0.71(14) . . . . ?
C39 C40 C41 O41 -61.35(16) . . . . ?
C35 C40 C41 O41 117.85(12) . . . . ?
C39 C40 C41 C42 59.32(17) . . . . ?
C35 C40 C41 C42 -121.47(12) . . . . ?
C39 C40 C41 C29 179.68(13) . . . . ?
C35 C40 C41 C29 -1.11(13) . . . . ?
C30 C29 C41 O41 64.05(17) . . . . ?
C34 C29 C41 O41 -114.63(12) . . . . ?
C30 C29 C41 C42 -61.38(17) . . . . ?
C34 C29 C41 C42 119.94(12) . . . . ?
C30 C29 C41 C40 179.82(13) . . . . ?
C34 C29 C41 C40 1.13(13) . . . . ?
O41 C41 C42 C42 92(3) . . . 2_766 ?
C40 C41 C42 C42 -27(3) . . . 2_766 ?
C29 C41 C42 C42 -141(3) . . . 2_766 ?
C44B O44 C44A C46A 3(3) . . . . ?
C44B O44 C44A C43A 128(4) . . . . ?
C44B O44 C44A C45A -114(4) . . . . ?
C51 O48 C48 C49 50.1(19) . . . . ?
C51 O48 C48 C47 -76(2) . . . . ?
C48 O48 C51 C50 -167(3) . . . . ?
C48 O48 C51 C52 -45.1(14) . . . . ?
C44A O44 C44B C46B -161(5) . . . . ?
C44A O44 C44B C43B -50(3) . . . . ?
C44A O44 C44B C45B 80(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13 O48 0.964(5) 1.792(6) 2.7532(14) 174.9(18) .
O16 H16 O41 0.964(5) 1.782(6) 2.7382(16) 171.0(17) .
O41 H41 O44 0.978(5) 1.714(6) 2.6896(16) 175.2(18) .
O48 H48H O16 0.948(5) 2.023(13) 2.8849(16) 150(2) 1_455
O44 H44 O13 0.966(5) 1.816(7) 2.7661(16) 167.5(19) .
C52 H52B O41 0.98 2.58 3.511(10) 157.9 1_455
O13 H13 O48 0.964(5) 1.792(6) 2.7532(14) 174.9(18) .
O16 H16 O41 0.964(5) 1.782(6) 2.7382(16) 171.0(17) .
O41 H41 O44 0.978(5) 1.714(6) 2.6896(16) 175.2(18) .
O48 H48H O16 0.948(5) 2.023(13) 2.8849(16) 150(2) 1_455
O44 H44 O13 0.966(5) 1.816(7) 2.7661(16) 167.5(19) .
C52 H52B O41 0.98 2.58 3.511(10) 157.9 1_455
O13 H13 O48 0.964(5) 1.792(6) 2.7532(14) 174.9(18) .
O16 H16 O41 0.964(5) 1.782(6) 2.7382(16) 171.0(17) .
O41 H41 O44 0.978(5) 1.714(6) 2.6896(16) 175.2(18) .
O48 H48H O16 0.948(5) 2.023(13) 2.8849(16) 150(2) 1_455
O44 H44 O13 0.966(5) 1.816(7) 2.7661(16) 167.5(19) .
C52 H52B O41 0.98 2.58 3.511(10) 157.9 1_455
O13 H13 O48 0.964(5) 1.792(6) 2.7532(14) 174.9(18) .
O16 H16 O41 0.964(5) 1.782(6) 2.7382(16) 171.0(17) .
O41 H41 O44 0.978(5) 1.714(6) 2.6896(16) 175.2(18) .
O48 H48H O16 0.948(5) 2.023(13) 2.8849(16) 150(2) 1_455
O44 H44 O13 0.966(5) 1.816(7) 2.7661(16) 167.5(19) .
C52 H52B O41 0.98 2.58 3.511(10) 157.9 1_455

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.75
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.037
####################################################################### 
# 
# 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_structure5
_database_code_depnum_ccdc_archive 'CCDC 1558133'
_audit_update_record             
;
2017-06-23 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'bi 9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) bis (2-propanol) (chloroform) Clathrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2( C28 H18 O2), 3( C3 H8 O1),  C1 Cl3 H1'
_chemical_formula_sum            'C66 H61 Cl3 O7'
_chemical_formula_weight         1072.50

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6930(19)
_cell_length_b                   14.066(3)
_cell_length_c                   21.052(4)
_cell_angle_alpha                83.94(3)
_cell_angle_beta                 82.70(3)
_cell_angle_gamma                89.93(3)
_cell_volume                     2831.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    68486
_cell_measurement_theta_min      1.46
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 Absorption corrections were made using the program SADABS 
(Sheldrick, 1996)  
;

_diffrn_ambient_temperature      153(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 Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68486
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         28.34
_reflns_number_total             14076
_reflns_number_gt                11569
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0519P)²+1.3553P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14076
_refine_ls_number_parameters     720
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
ClA Cl 1.02109(6) 0.23891(4) 0.32988(3) 0.06492(16) Uani 1 1 d . . .
ClB Cl 0.95650(10) 0.03889(4) 0.34255(3) 0.0916(3) Uani 1 1 d . . .
ClC Cl 0.79369(5) 0.16319(5) 0.42166(2) 0.06312(16) Uani 1 1 d . . .
O13 O 0.75580(11) 0.81987(7) 0.27071(5) 0.0263(2) Uani 1 1 d D . .
O16 O 0.67785(10) 0.44966(6) 0.28972(5) 0.0242(2) Uani 1 1 d D . .
O41 O 0.93673(9) 0.50873(6) 0.23405(4) 0.02156(19) Uani 1 1 d D . .
O44 O 0.75697(9) 0.15270(6) 0.21123(4) 0.01968(18) Uani 1 1 d D . .
O59 O 0.70061(16) -0.02593(7) 0.18901(6) 0.0467(3) Uani 1 1 d D . .
O62 O 0.96871(12) 0.70914(7) 0.23309(6) 0.0350(3) Uani 1 1 d D . .
O65 O 0.55928(11) 0.28174(7) 0.26535(6) 0.0327(2) Uani 1 1 d D . .
H41 H 0.8463(10) 0.4860(13) 0.2542(9) 0.044(5) Uiso 1 1 d D . .
H62' H 0.960(2) 0.6431(5) 0.2294(11) 0.059(6) Uiso 1 1 d D . .
H16 H 0.637(2) 0.3882(8) 0.2866(11) 0.061(6) Uiso 1 1 d D . .
H44 H 0.740(2) 0.0876(6) 0.2022(10) 0.050(6) Uiso 1 1 d D . .
H65' H 0.6210(17) 0.2344(11) 0.2504(9) 0.050(6) Uiso 1 1 d D . .
H13 H 0.8330(15) 0.7795(12) 0.2563(10) 0.053(6) Uiso 1 1 d D . .
H59' H 0.716(2) -0.0792(10) 0.2200(8) 0.056(6) Uiso 1 1 d D . .
C1 C 0.55586(14) 0.83001(9) 0.35099(6) 0.0216(2) Uani 1 1 d . . .
C2 C 0.43916(16) 0.83585(11) 0.31934(8) 0.0311(3) Uani 1 1 d . . .
H2 H 0.4388 0.8098 0.2795 0.037 Uiso 1 1 calc R . .
C3 C 0.32192(16) 0.88091(12) 0.34726(9) 0.0376(4) Uani 1 1 d . . .
H3 H 0.2412 0.8865 0.3259 0.045 Uiso 1 1 calc R . .
C4 C 0.32189(16) 0.91751(11) 0.40578(9) 0.0354(3) Uani 1 1 d . . .
H4 H 0.2405 0.9469 0.4245 0.042 Uiso 1 1 calc R . .
C5 C 0.43948(15) 0.91177(10) 0.43753(7) 0.0286(3) Uani 1 1 d . . .
H5 H 0.4391 0.9368 0.4777 0.034 Uiso 1 1 calc R . .
C6 C 0.55771(14) 0.86869(9) 0.40928(6) 0.0220(3) Uani 1 1 d . . .
C7 C 0.69487(14) 0.85219(9) 0.43085(6) 0.0215(2) Uani 1 1 d . . .
C8 C 0.75034(16) 0.87991(10) 0.48388(7) 0.0290(3) Uani 1 1 d . . .
H8 H 0.6963 0.9152 0.5139 0.035 Uiso 1 1 calc R . .
C9 C 0.88600(17) 0.85515(11) 0.49210(8) 0.0330(3) Uani 1 1 d . . .
H9 H 0.9252 0.8740 0.5280 0.040 Uiso 1 1 calc R . .
C10 C 0.96527(16) 0.80310(11) 0.44841(8) 0.0320(3) Uani 1 1 d . . .
H10 H 1.0579 0.7866 0.4549 0.038 Uiso 1 1 calc R . .
C11 C 0.91040(14) 0.77483(10) 0.39524(7) 0.0266(3) Uani 1 1 d . . .
H11 H 0.9643 0.7389 0.3655 0.032 Uiso 1 1 calc R . .
C12 C 0.77556(14) 0.80030(8) 0.38683(6) 0.0205(2) Uani 1 1 d . . .
C13 C 0.69264(13) 0.78000(8) 0.33256(6) 0.0199(2) Uani 1 1 d . . .
C14 C 0.66774(14) 0.67612(9) 0.33344(6) 0.0209(2) Uani 1 1 d . . .
C15 C 0.64458(13) 0.59247(9) 0.33723(6) 0.0204(2) Uani 1 1 d . . .
C16 C 0.61487(13) 0.48873(8) 0.34668(6) 0.0197(2) Uani 1 1 d . . .
C17 C 0.66672(14) 0.44432(9) 0.40870(6) 0.0214(2) Uani 1 1 d . . .
C18 C 0.79902(15) 0.44728(10) 0.42622(7) 0.0279(3) Uani 1 1 d . . .
H18 H 0.8736 0.4772 0.3974 0.033 Uiso 1 1 calc R . .
C19 C 0.82071(17) 0.40526(11) 0.48716(8) 0.0348(3) Uani 1 1 d . . .
H19 H 0.9111 0.4064 0.5001 0.042 Uiso 1 1 calc R . .
C20 C 0.71109(18) 0.36174(11) 0.52910(7) 0.0355(3) Uani 1 1 d . . .
H20 H 0.7276 0.3333 0.5704 0.043 Uiso 1 1 calc R . .
C21 C 0.57831(17) 0.35914(10) 0.51166(7) 0.0305(3) Uani 1 1 d . . .
H21 H 0.5038 0.3294 0.5406 0.037 Uiso 1 1 calc R . .
C22 C 0.55611(14) 0.40099(9) 0.45089(6) 0.0235(3) Uani 1 1 d . . .
C23 C 0.42799(14) 0.41362(9) 0.42077(7) 0.0238(3) Uani 1 1 d . . .
C24 C 0.29208(15) 0.38306(10) 0.44259(8) 0.0321(3) Uani 1 1 d . . .
H24 H 0.2701 0.3463 0.4832 0.038 Uiso 1 1 calc R . .
C25 C 0.18972(16) 0.40748(12) 0.40378(8) 0.0375(4) Uani 1 1 d . . .
H25 H 0.0967 0.3864 0.4178 0.045 Uiso 1 1 calc R . .
C26 C 0.22012(16) 0.46213(12) 0.34475(8) 0.0365(3) Uani 1 1 d . . .
H26 H 0.1478 0.4790 0.3193 0.044 Uiso 1 1 calc R . .
C27 C 0.35652(15) 0.49244(11) 0.32254(7) 0.0291(3) Uani 1 1 d . . .
H27 H 0.3782 0.5298 0.2822 0.035 Uiso 1 1 calc R . .
C28 C 0.45885(13) 0.46684(9) 0.36066(6) 0.0218(3) Uani 1 1 d . . .
C29 C 1.11532(14) 0.47616(9) 0.14808(7) 0.0227(3) Uani 1 1 d . . .
C30 C 1.21985(15) 0.42975(10) 0.17736(8) 0.0303(3) Uani 1 1 d . . .
H30 H 1.1996 0.3909 0.2172 0.036 Uiso 1 1 calc R . .
C31 C 1.35622(16) 0.44152(12) 0.14686(9) 0.0409(4) Uani 1 1 d . . .
H31 H 1.4303 0.4117 0.1665 0.049 Uiso 1 1 calc R . .
C32 C 1.38397(17) 0.49657(13) 0.08800(10) 0.0454(5) Uani 1 1 d . . .
H32 H 1.4772 0.5034 0.0677 0.054 Uiso 1 1 calc R . .
C33 C 1.27874(18) 0.54189(12) 0.05815(8) 0.0395(4) Uani 1 1 d . . .
H33 H 1.2989 0.5790 0.0176 0.047 Uiso 1 1 calc R . .
C34 C 1.14282(15) 0.53192(9) 0.08883(7) 0.0271(3) Uani 1 1 d . . .
C35 C 1.01093(16) 0.57096(9) 0.07030(7) 0.0268(3) Uani 1 1 d . . .
C36 C 0.9818(2) 0.62730(10) 0.01530(7) 0.0378(4) Uani 1 1 d . . .
H36 H 1.0540 0.6474 -0.0183 0.045 Uiso 1 1 calc R . .
C37 C 0.8455(2) 0.65336(11) 0.01062(8) 0.0428(4) Uani 1 1 d . . .
H37 H 0.8242 0.6918 -0.0267 0.051 Uiso 1 1 calc R . .
C38 C 0.73951(19) 0.62442(11) 0.05942(9) 0.0394(4) Uani 1 1 d . . .
H38 H 0.6469 0.6439 0.0554 0.047 Uiso 1 1 calc R . .
C39 C 0.76720(16) 0.56690(10) 0.11447(8) 0.0297(3) Uani 1 1 d . . .
H39 H 0.6947 0.5464 0.1478 0.036 Uiso 1 1 calc R . .
C40 C 0.90349(14) 0.54077(8) 0.11883(6) 0.0226(3) Uani 1 1 d . . .
C41 C 0.95980(13) 0.47489(8) 0.17188(6) 0.0188(2) Uani 1 1 d . . .
C42 C 0.90303(13) 0.37747(9) 0.17242(6) 0.0194(2) Uani 1 1 d . . .
C43 C 0.86306(13) 0.29915(9) 0.16689(6) 0.0189(2) Uani 1 1 d . . .
C44 C 0.82574(13) 0.20257(8) 0.15317(6) 0.0173(2) Uani 1 1 d . . .
C45 C 0.73895(14) 0.20806(8) 0.09708(6) 0.0206(2) Uani 1 1 d . . .
C46 C 0.60761(15) 0.24573(10) 0.09468(7) 0.0276(3) Uani 1 1 d . . .
H46 H 0.5595 0.2724 0.1307 0.033 Uiso 1 1 calc R . .
C47 C 0.54755(17) 0.24351(11) 0.03803(8) 0.0369(4) Uani 1 1 d . . .
H47 H 0.4567 0.2678 0.0356 0.044 Uiso 1 1 calc R . .
C48 C 0.61961(19) 0.20608(12) -0.01465(8) 0.0397(4) Uani 1 1 d . . .
H48 H 0.5775 0.2056 -0.0530 0.048 Uiso 1 1 calc R . .
C49 C 0.75210(18) 0.16931(11) -0.01246(7) 0.0345(3) Uani 1 1 d . . .
H49 H 0.8009 0.1440 -0.0489 0.041 Uiso 1 1 calc R . .
C50 C 0.81206(15) 0.17027(9) 0.04415(6) 0.0235(3) Uani 1 1 d . . .
C51 C 0.94873(14) 0.13797(9) 0.06098(6) 0.0234(3) Uani 1 1 d . . .
C52 C 1.06143(16) 0.10037(10) 0.02465(8) 0.0325(3) Uani 1 1 d . . .
H52 H 1.0568 0.0893 -0.0188 0.039 Uiso 1 1 calc R . .
C53 C 1.18081(17) 0.07924(11) 0.05312(9) 0.0379(4) Uani 1 1 d . . .
H53 H 1.2586 0.0534 0.0288 0.045 Uiso 1 1 calc R . .
C54 C 1.18845(16) 0.09524(11) 0.11652(9) 0.0358(3) Uani 1 1 d . . .
H54 H 1.2710 0.0799 0.1352 0.043 Uiso 1 1 calc R . .
C55 C 1.07610(15) 0.13360(10) 0.15314(7) 0.0281(3) Uani 1 1 d . . .
H55 H 1.0812 0.1452 0.1964 0.034 Uiso 1 1 calc R . .
C56 C 0.95750(13) 0.15425(8) 0.12478(6) 0.0204(2) Uani 1 1 d . . .
C57 C 0.88808(19) 0.15324(13) 0.34582(8) 0.0397(4) Uani 1 1 d . . .
H57 H 0.8238 0.1647 0.3123 0.048 Uiso 1 1 calc R . .
C58 C 0.68958(19) -0.16094(10) 0.12546(8) 0.0357(3) Uani 1 1 d . . .
H58A H 0.7830 -0.1798 0.1347 0.054 Uiso 1 1 calc R . .
H58B H 0.6765 -0.1765 0.0823 0.054 Uiso 1 1 calc R . .
H58C H 0.6199 -0.1955 0.1574 0.054 Uiso 1 1 calc R . .
C59 C 0.67314(16) -0.05459(9) 0.12858(7) 0.0270(3) Uani 1 1 d . . .
H59 H 0.7421 -0.0210 0.0942 0.032 Uiso 1 1 calc R . .
C60 C 0.5309(2) -0.02150(13) 0.11631(12) 0.0539(5) Uani 1 1 d . . .
H60A H 0.4611 -0.0535 0.1494 0.081 Uiso 1 1 calc R . .
H60B H 0.5131 -0.0372 0.0738 0.081 Uiso 1 1 calc R . .
H60C H 0.5254 0.0478 0.1177 0.081 Uiso 1 1 calc R . .
C61 C 1.09201(19) 0.85208(11) 0.19291(9) 0.0397(4) Uani 1 1 d . . .
H61A H 1.0102 0.8795 0.1753 0.060 Uiso 1 1 calc R . .
H61B H 1.1766 0.8793 0.1669 0.060 Uiso 1 1 calc R . .
H61C H 1.0905 0.8669 0.2374 0.060 Uiso 1 1 calc R . .
C62 C 1.09010(15) 0.74445(10) 0.19149(7) 0.0288(3) Uani 1 1 d . . .
H62 H 1.0818 0.7298 0.1467 0.035 Uiso 1 1 calc R . .
C63 C 1.21868(19) 0.69794(13) 0.21298(11) 0.0498(5) Uani 1 1 d . . .
H63A H 1.2258 0.7103 0.2574 0.075 Uiso 1 1 calc R . .
H63B H 1.3009 0.7244 0.1848 0.075 Uiso 1 1 calc R . .
H63C H 1.2131 0.6288 0.2108 0.075 Uiso 1 1 calc R . .
C64 C 0.37393(18) 0.17504(13) 0.24911(9) 0.0436(4) Uani 1 1 d . . .
H64A H 0.3538 0.2180 0.2118 0.065 Uiso 1 1 calc R . .
H64B H 0.2878 0.1432 0.2702 0.065 Uiso 1 1 calc R . .
H64C H 0.4408 0.1269 0.2349 0.065 Uiso 1 1 calc R . .
C65 C 0.43473(15) 0.23218(10) 0.29616(8) 0.0312(3) Uani 1 1 d . . .
H65 H 0.3652 0.2814 0.3091 0.037 Uiso 1 1 calc R . .
C66 C 0.4614(2) 0.17151(16) 0.35572(10) 0.0557(5) Uani 1 1 d . . .
H66A H 0.5230 0.1191 0.3441 0.084 Uiso 1 1 calc R . .
H66B H 0.3731 0.1452 0.3786 0.084 Uiso 1 1 calc R . .
H66C H 0.5056 0.2104 0.3836 0.084 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
ClA C57 1.7424(19) . ?
ClB C57 1.744(2) . ?
ClC C57 1.7553(19) . ?
O13 C13 1.4245(16) . ?
O16 C16 1.4370(15) . ?
O41 C41 1.4304(15) . ?
O44 C44 1.4297(15) . ?
O59 C59 1.4307(18) . ?
O62 C62 1.4304(18) . ?
O65 C65 1.4394(17) . ?
C1 C2 1.382(2) . ?
C1 C6 1.3960(19) . ?
C1 C13 1.5256(18) . ?
C2 C3 1.395(2) . ?
C3 C4 1.384(2) . ?
C4 C5 1.391(2) . ?
C5 C6 1.3911(19) . ?
C6 C7 1.4690(19) . ?
C7 C8 1.3902(19) . ?
C7 C12 1.4001(18) . ?
C8 C9 1.387(2) . ?
C9 C10 1.391(2) . ?
C10 C11 1.393(2) . ?
C11 C12 1.3827(19) . ?
C12 C13 1.5283(18) . ?
C13 C14 1.4791(17) . ?
C14 C15 1.1906(18) . ?
C15 C16 1.4756(17) . ?
C16 C28 1.5289(18) . ?
C16 C17 1.5302(19) . ?
C17 C18 1.380(2) . ?
C17 C22 1.3982(18) . ?
C18 C19 1.396(2) . ?
C19 C20 1.390(2) . ?
C20 C21 1.384(2) . ?
C21 C22 1.393(2) . ?
C22 C23 1.467(2) . ?
C23 C24 1.3919(19) . ?
C23 C28 1.3985(19) . ?
C24 C25 1.384(2) . ?
C25 C26 1.388(3) . ?
C26 C27 1.397(2) . ?
C27 C28 1.378(2) . ?
C29 C30 1.380(2) . ?
C29 C34 1.397(2) . ?
C29 C41 1.5265(18) . ?
C30 C31 1.396(2) . ?
C31 C32 1.386(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.392(2) . ?
C34 C35 1.472(2) . ?
C35 C36 1.392(2) . ?
C35 C40 1.396(2) . ?
C36 C37 1.383(3) . ?
C37 C38 1.386(3) . ?
C38 C39 1.397(2) . ?
C39 C40 1.382(2) . ?
C40 C41 1.5295(19) . ?
C41 C42 1.4758(17) . ?
C42 C43 1.1904(18) . ?
C43 C44 1.4733(16) . ?
C44 C56 1.5296(18) . ?
C44 C45 1.5300(18) . ?
C45 C46 1.383(2) . ?
C45 C50 1.3963(19) . ?
C46 C47 1.395(2) . ?
C47 C48 1.386(3) . ?
C48 C49 1.388(3) . ?
C49 C50 1.392(2) . ?
C50 C51 1.473(2) . ?
C51 C52 1.389(2) . ?
C51 C56 1.3990(19) . ?
C52 C53 1.387(3) . ?
C53 C54 1.388(3) . ?
C54 C55 1.394(2) . ?
C55 C56 1.378(2) . ?
C58 C59 1.5116(19) . ?
C59 C60 1.500(2) . ?
C61 C62 1.518(2) . ?
C62 C63 1.505(2) . ?
C64 C65 1.514(2) . ?
C65 C66 1.491(3) . ?

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 121.20(13) . . ?
C2 C1 C13 128.35(12) . . ?
C6 C1 C13 110.38(12) . . ?
C1 C2 C3 118.42(14) . . ?
C4 C3 C2 120.71(14) . . ?
C3 C4 C5 120.82(14) . . ?
C4 C5 C6 118.73(14) . . ?
C5 C6 C1 120.08(13) . . ?
C5 C6 C7 131.12(13) . . ?
C1 C6 C7 108.78(12) . . ?
C8 C7 C12 120.07(13) . . ?
C8 C7 C6 131.11(13) . . ?
C12 C7 C6 108.81(12) . . ?
C9 C8 C7 118.81(14) . . ?
C8 C9 C10 120.82(14) . . ?
C9 C10 C11 120.75(14) . . ?
C12 C11 C10 118.34(13) . . ?
C11 C12 C7 121.21(13) . . ?
C11 C12 C13 128.67(12) . . ?
C7 C12 C13 110.11(11) . . ?
O13 C13 C14 110.84(11) . . ?
O13 C13 C1 110.10(10) . . ?
C14 C13 C1 110.00(11) . . ?
O13 C13 C12 112.99(11) . . ?
C14 C13 C12 110.74(10) . . ?
C1 C13 C12 101.82(10) . . ?
C15 C14 C13 176.74(13) . . ?
C14 C15 C16 176.14(13) . . ?
O16 C16 C15 106.98(10) . . ?
O16 C16 C28 112.22(10) . . ?
C15 C16 C28 112.01(11) . . ?
O16 C16 C17 113.84(10) . . ?
C15 C16 C17 110.12(11) . . ?
C28 C16 C17 101.75(10) . . ?
C18 C17 C22 121.18(13) . . ?
C18 C17 C16 128.56(12) . . ?
C22 C17 C16 110.18(12) . . ?
C17 C18 C19 118.48(14) . . ?
C20 C19 C18 120.48(15) . . ?
C21 C20 C19 121.05(14) . . ?
C20 C21 C22 118.69(14) . . ?
C21 C22 C17 120.12(14) . . ?
C21 C22 C23 130.90(13) . . ?
C17 C22 C23 108.91(12) . . ?
C24 C23 C28 120.08(14) . . ?
C24 C23 C22 131.02(13) . . ?
C28 C23 C22 108.90(12) . . ?
C25 C24 C23 118.41(14) . . ?
C24 C25 C26 121.38(14) . . ?
C25 C26 C27 120.36(15) . . ?
C28 C27 C26 118.29(14) . . ?
C27 C28 C23 121.45(13) . . ?
C27 C28 C16 128.35(12) . . ?
C23 C28 C16 110.20(12) . . ?
C30 C29 C34 121.69(13) . . ?
C30 C29 C41 127.92(13) . . ?
C34 C29 C41 110.39(12) . . ?
C29 C30 C31 118.19(16) . . ?
C32 C31 C30 120.31(17) . . ?
C33 C32 C31 121.45(15) . . ?
C32 C33 C34 118.56(16) . . ?
C33 C34 C29 119.77(15) . . ?
C33 C34 C35 131.50(15) . . ?
C29 C34 C35 108.72(12) . . ?
C36 C35 C40 120.04(15) . . ?
C36 C35 C34 131.16(14) . . ?
C40 C35 C34 108.79(12) . . ?
C37 C36 C35 118.59(15) . . ?
C36 C37 C38 121.13(15) . . ?
C37 C38 C39 120.81(16) . . ?
C40 C39 C38 117.84(15) . . ?
C39 C40 C35 121.58(13) . . ?
C39 C40 C41 128.07(12) . . ?
C35 C40 C41 110.29(12) . . ?
O41 C41 C42 112.12(10) . . ?
O41 C41 C29 109.85(10) . . ?
C42 C41 C29 109.52(10) . . ?
O41 C41 C40 113.90(10) . . ?
C42 C41 C40 109.19(10) . . ?
C29 C41 C40 101.74(11) . . ?
C43 C42 C41 173.71(13) . . ?
C42 C43 C44 173.21(13) . . ?
O44 C44 C43 108.17(10) . . ?
O44 C44 C56 114.31(10) . . ?
C43 C44 C56 108.61(10) . . ?
O44 C44 C45 113.42(10) . . ?
C43 C44 C45 110.63(10) . . ?
C56 C44 C45 101.54(10) . . ?
C46 C45 C50 121.53(13) . . ?
C46 C45 C44 127.93(12) . . ?
C50 C45 C44 110.53(11) . . ?
C45 C46 C47 118.29(15) . . ?
C48 C47 C46 120.42(15) . . ?
C47 C48 C49 121.25(14) . . ?
C48 C49 C50 118.66(15) . . ?
C49 C50 C45 119.84(14) . . ?
C49 C50 C51 131.39(14) . . ?
C45 C50 C51 108.77(12) . . ?
C52 C51 C56 119.96(14) . . ?
C52 C51 C50 131.35(13) . . ?
C56 C51 C50 108.64(12) . . ?
C53 C52 C51 118.61(15) . . ?
C52 C53 C54 121.06(14) . . ?
C53 C54 C55 120.64(15) . . ?
C56 C55 C54 118.16(14) . . ?
C55 C56 C51 121.56(12) . . ?
C55 C56 C44 127.81(12) . . ?
C51 C56 C44 110.48(12) . . ?
ClA C57 ClB 110.28(11) . . ?
ClA C57 ClC 110.06(10) . . ?
ClB C57 ClC 110.45(10) . . ?
O59 C59 C60 108.73(14) . . ?
O59 C59 C58 112.41(12) . . ?
C60 C59 C58 112.09(13) . . ?
O62 C62 C63 110.63(14) . . ?
O62 C62 C61 106.43(12) . . ?
C63 C62 C61 112.54(14) . . ?
O65 C65 C66 111.19(15) . . ?
O65 C65 C64 110.19(13) . . ?
C66 C65 C64 112.16(15) . . ?

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 -0.5(2) . . . . ?
C13 C1 C2 C3 176.26(14) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C4 C5 C6 C1 -1.7(2) . . . . ?
C4 C5 C6 C7 -179.87(14) . . . . ?
C2 C1 C6 C5 1.8(2) . . . . ?
C13 C1 C6 C5 -175.44(11) . . . . ?
C2 C1 C6 C7 -179.59(12) . . . . ?
C13 C1 C6 C7 3.14(14) . . . . ?
C5 C6 C7 C8 -4.6(2) . . . . ?
C1 C6 C7 C8 177.03(14) . . . . ?
C5 C6 C7 C12 176.29(13) . . . . ?
C1 C6 C7 C12 -2.08(14) . . . . ?
C12 C7 C8 C9 -0.1(2) . . . . ?
C6 C7 C8 C9 -179.08(14) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C12 0.4(2) . . . . ?
C10 C11 C12 C7 -0.77(19) . . . . ?
C10 C11 C12 C13 178.83(12) . . . . ?
C8 C7 C12 C11 0.63(19) . . . . ?
C6 C7 C12 C11 179.85(11) . . . . ?
C8 C7 C12 C13 -179.05(12) . . . . ?
C6 C7 C12 C13 0.18(14) . . . . ?
C2 C1 C13 O13 60.00(17) . . . . ?
C6 C1 C13 O13 -122.98(12) . . . . ?
C2 C1 C13 C14 -62.43(17) . . . . ?
C6 C1 C13 C14 114.59(12) . . . . ?
C2 C1 C13 C12 -179.90(13) . . . . ?
C6 C1 C13 C12 -2.88(13) . . . . ?
C11 C12 C13 O13 -60.02(17) . . . . ?
C7 C12 C13 O13 119.63(12) . . . . ?
C11 C12 C13 C14 65.00(17) . . . . ?
C7 C12 C13 C14 -115.36(12) . . . . ?
C11 C12 C13 C1 -178.07(12) . . . . ?
C7 C12 C13 C1 1.57(13) . . . . ?
O13 C13 C14 C15 -177(100) . . . . ?
C1 C13 C14 C15 -55(3) . . . . ?
C12 C13 C14 C15 57(3) . . . . ?
C13 C14 C15 C16 -20(4) . . . . ?
C14 C15 C16 O16 -155(2) . . . . ?
C14 C15 C16 C28 82(2) . . . . ?
C14 C15 C16 C17 -31(2) . . . . ?
O16 C16 C17 C18 63.95(17) . . . . ?
C15 C16 C17 C18 -56.17(17) . . . . ?
C28 C16 C17 C18 -175.11(13) . . . . ?
O16 C16 C17 C22 -119.37(12) . . . . ?
C15 C16 C17 C22 120.51(12) . . . . ?
C28 C16 C17 C22 1.57(13) . . . . ?
C22 C17 C18 C19 0.5(2) . . . . ?
C16 C17 C18 C19 176.81(13) . . . . ?
C17 C18 C19 C20 -0.2(2) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C20 C21 C22 C17 0.2(2) . . . . ?
C20 C21 C22 C23 -176.40(13) . . . . ?
C18 C17 C22 C21 -0.47(19) . . . . ?
C16 C17 C22 C21 -177.43(11) . . . . ?
C18 C17 C22 C23 176.79(12) . . . . ?
C16 C17 C22 C23 -0.18(14) . . . . ?
C21 C22 C23 C24 -4.0(2) . . . . ?
C17 C22 C23 C24 179.17(14) . . . . ?
C21 C22 C23 C28 175.38(13) . . . . ?
C17 C22 C23 C28 -1.48(14) . . . . ?
C28 C23 C24 C25 -0.6(2) . . . . ?
C22 C23 C24 C25 178.65(14) . . . . ?
C23 C24 C25 C26 -0.8(2) . . . . ?
C24 C25 C26 C27 1.2(2) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C26 C27 C28 C23 -1.3(2) . . . . ?
C26 C27 C28 C16 178.39(13) . . . . ?
C24 C23 C28 C27 1.7(2) . . . . ?
C22 C23 C28 C27 -177.69(12) . . . . ?
C24 C23 C28 C16 -178.03(12) . . . . ?
C22 C23 C28 C16 2.54(14) . . . . ?
O16 C16 C28 C27 -60.18(17) . . . . ?
C15 C16 C28 C27 60.17(17) . . . . ?
C17 C16 C28 C27 177.75(13) . . . . ?
O16 C16 C28 C23 119.57(12) . . . . ?
C15 C16 C28 C23 -120.07(12) . . . . ?
C17 C16 C28 C23 -2.49(13) . . . . ?
C34 C29 C30 C31 1.4(2) . . . . ?
C41 C29 C30 C31 -179.66(13) . . . . ?
C29 C30 C31 C32 -1.6(2) . . . . ?
C30 C31 C32 C33 0.6(2) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C32 C33 C34 C29 -0.7(2) . . . . ?
C32 C33 C34 C35 179.41(14) . . . . ?
C30 C29 C34 C33 -0.3(2) . . . . ?
C41 C29 C34 C33 -179.36(12) . . . . ?
C30 C29 C34 C35 179.59(12) . . . . ?
C41 C29 C34 C35 0.52(14) . . . . ?
C33 C34 C35 C36 2.4(2) . . . . ?
C29 C34 C35 C36 -177.47(14) . . . . ?
C33 C34 C35 C40 -178.86(14) . . . . ?
C29 C34 C35 C40 1.27(15) . . . . ?
C40 C35 C36 C37 1.0(2) . . . . ?
C34 C35 C36 C37 179.58(14) . . . . ?
C35 C36 C37 C38 0.1(2) . . . . ?
C36 C37 C38 C39 -0.9(2) . . . . ?
C37 C38 C39 C40 0.6(2) . . . . ?
C38 C39 C40 C35 0.4(2) . . . . ?
C38 C39 C40 C41 -176.69(13) . . . . ?
C36 C35 C40 C39 -1.2(2) . . . . ?
C34 C35 C40 C39 179.89(12) . . . . ?
C36 C35 C40 C41 176.36(12) . . . . ?
C34 C35 C40 C41 -2.55(14) . . . . ?
C30 C29 C41 O41 58.11(16) . . . . ?
C34 C29 C41 O41 -122.90(11) . . . . ?
C30 C29 C41 C42 -65.45(17) . . . . ?
C34 C29 C41 C42 113.55(12) . . . . ?
C30 C29 C41 C40 179.10(13) . . . . ?
C34 C29 C41 C40 -1.90(13) . . . . ?
C39 C40 C41 O41 -61.81(17) . . . . ?
C35 C40 C41 O41 120.83(12) . . . . ?
C39 C40 C41 C42 64.37(17) . . . . ?
C35 C40 C41 C42 -112.99(12) . . . . ?
C39 C40 C41 C29 -179.93(13) . . . . ?
C35 C40 C41 C29 2.70(13) . . . . ?
O41 C41 C42 C43 -173.9(12) . . . . ?
C29 C41 C42 C43 -51.6(13) . . . . ?
C40 C41 C42 C43 59.0(13) . . . . ?
C41 C42 C43 C44 15(2) . . . . ?
C42 C43 C44 O44 159.8(11) . . . . ?
C42 C43 C44 C56 35.3(12) . . . . ?
C42 C43 C44 C45 -75.4(12) . . . . ?
O44 C44 C45 C46 57.09(16) . . . . ?
C43 C44 C45 C46 -64.66(16) . . . . ?
C56 C44 C45 C46 -179.80(12) . . . . ?
O44 C44 C45 C50 -124.24(11) . . . . ?
C43 C44 C45 C50 114.02(12) . . . . ?
C56 C44 C45 C50 -1.13(12) . . . . ?
C50 C45 C46 C47 1.27(19) . . . . ?
C44 C45 C46 C47 179.82(12) . . . . ?
C45 C46 C47 C48 -1.2(2) . . . . ?
C46 C47 C48 C49 0.5(2) . . . . ?
C47 C48 C49 C50 0.2(2) . . . . ?
C48 C49 C50 C45 -0.2(2) . . . . ?
C48 C49 C50 C51 -179.35(13) . . . . ?
C46 C45 C50 C49 -0.55(19) . . . . ?
C44 C45 C50 C49 -179.32(11) . . . . ?
C46 C45 C50 C51 178.76(11) . . . . ?
C44 C45 C50 C51 -0.01(14) . . . . ?
C49 C50 C51 C52 3.0(2) . . . . ?
C45 C50 C51 C52 -176.17(13) . . . . ?
C49 C50 C51 C56 -179.50(13) . . . . ?
C45 C50 C51 C56 1.29(14) . . . . ?
C56 C51 C52 C53 0.4(2) . . . . ?
C50 C51 C52 C53 177.57(13) . . . . ?
C51 C52 C53 C54 -0.1(2) . . . . ?
C52 C53 C54 C55 -0.4(2) . . . . ?
C53 C54 C55 C56 0.5(2) . . . . ?
C54 C55 C56 C51 -0.3(2) . . . . ?
C54 C55 C56 C44 -175.43(13) . . . . ?
C52 C51 C56 C55 -0.16(19) . . . . ?
C50 C51 C56 C55 -177.96(12) . . . . ?
C52 C51 C56 C44 175.75(11) . . . . ?
C50 C51 C56 C44 -2.05(14) . . . . ?
O44 C44 C56 C55 -59.97(17) . . . . ?
C43 C44 C56 C55 60.90(17) . . . . ?
C45 C44 C56 C55 177.53(12) . . . . ?
O44 C44 C56 C51 124.44(11) . . . . ?
C43 C44 C56 C51 -114.69(12) . . . . ?
C45 C44 C56 C51 1.94(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_structure6
_database_code_depnum_ccdc_archive 'CCDC 1558134'
_audit_update_record             
;
2017-06-23 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_structure6          
;
PROBLEM: D-H Without Acceptor       O13    --  H13    ...     Please Check
RESPONSE: O-H... pi interaction
;
# Added during the CSD deposition process: Friday 23 June 2017 01:04 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'tri 9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) tetra (2-propanol) Clathrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3 (C28 H18 O2), 4 (C3 H8 O1) '
_chemical_formula_sum            'C96 H86 O10'
_chemical_formula_weight         1399.65

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.150(2)
_cell_length_b                   10.397(2)
_cell_length_c                   18.780(4)
_cell_angle_alpha                104.29(3)
_cell_angle_beta                 94.58(3)
_cell_angle_gamma                96.70(3)
_cell_volume                     1895.2(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    34826
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      27.97

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             742
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9568
_exptl_absorpt_correction_T_max  0.9694
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 Absorption corrections were made using the program SADABS 
(Sheldrick, 1996)   
;

_diffrn_ambient_temperature      153(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 Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34821
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.97
_reflns_number_total             9087
_reflns_number_gt                7143
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0525P)²+0.6055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9087
_refine_ls_number_parameters     562
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O13 O 0.34141(9) 0.74203(10) 0.20150(5) 0.0314(2) Uani 1 1 d D . .
O16 O 0.85655(9) 0.86125(9) 0.29809(5) 0.0301(2) Uani 1 1 d D . .
H16 H 0.8183(18) 0.8112(17) 0.3301(9) 0.056(6) Uiso 1 1 d D . .
H13 H 0.2506(10) 0.711(3) 0.1831(17) 0.136(12) Uiso 1 1 d D . .
O41 O 0.54716(11) 0.53906(10) 0.35574(6) 0.0338(2) Uani 1 1 d D . .
H41 H 0.4649(12) 0.5790(19) 0.3556(12) 0.067(6) Uiso 1 1 d D . .
O44 O 0.34207(14) 0.67119(14) 0.33680(7) 0.0574(4) Uani 1 1 d DU . .
H44 H 0.350(4) 0.694(4) 0.2911(12) 0.196(18) Uiso 1 1 d D . .
O47 O 0.75999(14) 0.74169(13) 0.39950(7) 0.0564(3) Uani 1 1 d DU . .
H47 H 0.6811(14) 0.6755(17) 0.3834(13) 0.080(7) Uiso 1 1 d D . .
C1 C 0.39556(12) 0.72838(13) 0.07593(7) 0.0259(3) Uani 1 1 d . . .
C2 C 0.40549(13) 0.85640(14) 0.06645(9) 0.0326(3) Uani 1 1 d . . .
H2 H 0.4371 0.9322 0.1067 0.039 Uiso 1 1 calc R . .
C3 C 0.36808(14) 0.87177(16) -0.00350(9) 0.0380(3) Uani 1 1 d . . .
H3 H 0.3733 0.9591 -0.0111 0.046 Uiso 1 1 calc R . .
C4 C 0.32320(15) 0.76103(17) -0.06220(9) 0.0390(3) Uani 1 1 d . . .
H4 H 0.2984 0.7736 -0.1096 0.047 Uiso 1 1 calc R . .
C5 C 0.31384(14) 0.63216(16) -0.05288(8) 0.0336(3) Uani 1 1 d . . .
H5 H 0.2836 0.5565 -0.0934 0.040 Uiso 1 1 calc R . .
C6 C 0.34966(12) 0.61639(13) 0.01691(7) 0.0256(3) Uani 1 1 d . . .
C7 C 0.34647(12) 0.49541(13) 0.04431(7) 0.0259(3) Uani 1 1 d . . .
C8 C 0.30497(14) 0.36122(14) 0.00851(8) 0.0331(3) Uani 1 1 d . . .
H8 H 0.2749 0.3345 -0.0429 0.040 Uiso 1 1 calc R . .
C9 C 0.30847(15) 0.26719(15) 0.04948(10) 0.0405(4) Uani 1 1 d . . .
H9 H 0.2792 0.1752 0.0258 0.049 Uiso 1 1 calc R . .
C10 C 0.35371(16) 0.30465(16) 0.12406(10) 0.0407(4) Uani 1 1 d . . .
H10 H 0.3555 0.2384 0.1509 0.049 Uiso 1 1 calc R . .
C11 C 0.39686(15) 0.43916(15) 0.16016(9) 0.0340(3) Uani 1 1 d . . .
H11 H 0.4294 0.4655 0.2112 0.041 Uiso 1 1 calc R . .
C12 C 0.39094(12) 0.53277(13) 0.11963(7) 0.0255(3) Uani 1 1 d . . .
C13 C 0.42477(12) 0.68493(13) 0.14656(7) 0.0255(3) Uani 1 1 d . . .
C14 C 0.56476(13) 0.72612(13) 0.17893(7) 0.0277(3) Uani 1 1 d . . .
C15 C 0.68032(13) 0.75329(13) 0.20133(7) 0.0270(3) Uani 1 1 d . . .
C16 C 0.82592(12) 0.78022(13) 0.22443(7) 0.0259(3) Uani 1 1 d . . .
C17 C 0.88362(13) 0.64752(13) 0.20998(8) 0.0271(3) Uani 1 1 d . . .
C18 C 0.85677(15) 0.54185(14) 0.24128(8) 0.0338(3) Uani 1 1 d . . .
H18 H 0.7941 0.5443 0.2764 0.041 Uiso 1 1 calc R . .
C19 C 0.92396(16) 0.43118(15) 0.22005(10) 0.0411(4) Uani 1 1 d . . .
H19 H 0.9082 0.3581 0.2417 0.049 Uiso 1 1 calc R . .
C20 C 1.01296(16) 0.42685(16) 0.16801(10) 0.0445(4) Uani 1 1 d . . .
H20 H 1.0581 0.3509 0.1545 0.053 Uiso 1 1 calc R . .
C21 C 1.03759(14) 0.53116(15) 0.13516(10) 0.0398(4) Uani 1 1 d . . .
H21 H 1.0973 0.5265 0.0984 0.048 Uiso 1 1 calc R . .
C22 C 0.97307(12) 0.64317(14) 0.15695(8) 0.0294(3) Uani 1 1 d . . .
C23 C 0.98219(12) 0.76916(14) 0.13440(8) 0.0294(3) Uani 1 1 d . . .
C24 C 1.05777(14) 0.81410(16) 0.08461(9) 0.0369(3) Uani 1 1 d . . .
H24 H 1.1146 0.7590 0.0574 0.044 Uiso 1 1 calc R . .
C25 C 1.04829(15) 0.94091(17) 0.07561(9) 0.0414(4) Uani 1 1 d . . .
H25 H 1.1010 0.9739 0.0426 0.050 Uiso 1 1 calc R . .
C26 C 0.96320(16) 1.02096(16) 0.11395(9) 0.0409(4) Uani 1 1 d . . .
H26 H 0.9577 1.1074 0.1065 0.049 Uiso 1 1 calc R . .
C27 C 0.88614(15) 0.97590(14) 0.16303(8) 0.0342(3) Uani 1 1 d . . .
H27 H 0.8270 1.0300 0.1889 0.041 Uiso 1 1 calc R . .
C28 C 0.89749(12) 0.85033(13) 0.17337(8) 0.0274(3) Uani 1 1 d . . .
C29 C 0.65307(14) 0.35838(14) 0.38232(7) 0.0287(3) Uani 1 1 d . . .
C30 C 0.78434(15) 0.41029(15) 0.40574(8) 0.0353(3) Uani 1 1 d . . .
H30 H 0.8092 0.5026 0.4301 0.042 Uiso 1 1 calc R . .
C31 C 0.88041(16) 0.32400(17) 0.39288(9) 0.0413(4) Uani 1 1 d . . .
H31 H 0.9721 0.3580 0.4080 0.050 Uiso 1 1 calc R . .
C32 C 0.84284(17) 0.18871(17) 0.35805(9) 0.0432(4) Uani 1 1 d . . .
H32 H 0.9092 0.1309 0.3508 0.052 Uiso 1 1 calc R . .
C33 C 0.71114(17) 0.13688(16) 0.33383(9) 0.0400(4) Uani 1 1 d . . .
H33 H 0.6864 0.0445 0.3097 0.048 Uiso 1 1 calc R . .
C34 C 0.61526(15) 0.22275(14) 0.34547(8) 0.0323(3) Uani 1 1 d . . .
C35 C 0.47073(16) 0.19821(14) 0.32327(8) 0.0337(3) Uani 1 1 d . . .
C36 C 0.38728(18) 0.08319(16) 0.28276(9) 0.0439(4) Uani 1 1 d . . .
H36 H 0.4215 0.0009 0.2667 0.053 Uiso 1 1 calc R . .
C37 C 0.25354(19) 0.09101(19) 0.26630(10) 0.0512(4) Uani 1 1 d . . .
H37 H 0.1957 0.0133 0.2385 0.061 Uiso 1 1 calc R . .
C38 C 0.20296(18) 0.21023(19) 0.28974(10) 0.0507(4) Uani 1 1 d . . .
H38 H 0.1111 0.2137 0.2774 0.061 Uiso 1 1 calc R . .
C39 C 0.28503(16) 0.32510(17) 0.33116(9) 0.0423(4) Uani 1 1 d . . .
H39 H 0.2499 0.4067 0.3478 0.051 Uiso 1 1 calc R . .
C40 C 0.41879(15) 0.31837(14) 0.34763(8) 0.0316(3) Uani 1 1 d . . .
C41 C 0.52982(14) 0.43004(13) 0.38958(7) 0.0280(3) Uani 1 1 d . . .
C42 C 0.50818(13) 0.47986(13) 0.46837(8) 0.0274(3) Uani 1 1 d . . .
C43A C 0.1458(7) 0.7713(9) 0.3419(6) 0.068(2) Uani 0.506(7) 1 d PDU A 1
H43A H 0.1627 0.7922 0.2951 0.102 Uiso 0.506(7) 1 calc PR A 1
H43B H 0.1013 0.8415 0.3714 0.102 Uiso 0.506(7) 1 calc PR A 1
H43C H 0.0884 0.6847 0.3319 0.102 Uiso 0.506(7) 1 calc PR A 1
C43B C 0.1720(7) 0.8183(5) 0.3445(6) 0.0450(13) Uani 0.494(7) 1 d PDU A 2
H43D H 0.2315 0.9015 0.3691 0.068 Uiso 0.494(7) 1 calc PR A 2
H43E H 0.0833 0.8235 0.3613 0.068 Uiso 0.494(7) 1 calc PR A 2
H43F H 0.1651 0.8061 0.2909 0.068 Uiso 0.494(7) 1 calc PR A 2
C44A C 0.2763(5) 0.7642(6) 0.3841(3) 0.0489(11) Uani 0.506(7) 1 d PDU A 1
H44A H 0.3306 0.8508 0.4126 0.059 Uiso 0.506(7) 1 calc PR A 1
C44B C 0.2276(6) 0.7017(6) 0.3636(3) 0.0552(13) Uani 0.494(7) 1 d PDU A 2
H44B H 0.1584 0.6208 0.3455 0.066 Uiso 0.494(7) 1 calc PR A 2
C45A C 0.2010(10) 0.6738(8) 0.4301(5) 0.098(3) Uani 0.506(7) 1 d PDU A 1
H45A H 0.1140 0.6311 0.4029 0.148 Uiso 0.506(7) 1 calc PR A 1
H45B H 0.1879 0.7302 0.4784 0.148 Uiso 0.506(7) 1 calc PR A 1
H45C H 0.2548 0.6046 0.4371 0.148 Uiso 0.506(7) 1 calc PR A 1
C45B C 0.2628(10) 0.7253(9) 0.4510(3) 0.082(2) Uani 0.494(7) 1 d PDU A 2
H45D H 0.2265 0.6454 0.4657 0.123 Uiso 0.494(7) 1 calc PR A 2
H45E H 0.2234 0.8027 0.4772 0.123 Uiso 0.494(7) 1 calc PR A 2
H45F H 0.3599 0.7422 0.4635 0.123 Uiso 0.494(7) 1 calc PR A 2
C46A C 0.6352(8) 0.8883(9) 0.4713(5) 0.101(3) Uani 0.626(5) 1 d PDU B 1
H46A H 0.6493 0.9342 0.4322 0.152 Uiso 0.626(5) 1 calc PR B 1
H46B H 0.6376 0.9548 0.5187 0.152 Uiso 0.626(5) 1 calc PR B 1
H46C H 0.5482 0.8315 0.4597 0.152 Uiso 0.626(5) 1 calc PR B 1
C46B C 0.6217(10) 0.8703(14) 0.4915(7) 0.069(2) Uani 0.374(5) 1 d PDU B 2
H46D H 0.5664 0.7822 0.4775 0.103 Uiso 0.374(5) 1 calc PR B 2
H46E H 0.5775 0.9329 0.4698 0.103 Uiso 0.374(5) 1 calc PR B 2
H46F H 0.6340 0.9039 0.5455 0.103 Uiso 0.374(5) 1 calc PR B 2
C47A C 0.7470(3) 0.8002(4) 0.47640(18) 0.0518(9) Uani 0.626(5) 1 d PDU B 1
H47A H 0.7256 0.7321 0.5047 0.062 Uiso 0.626(5) 1 calc PR B 1
C47B C 0.7583(6) 0.8575(6) 0.4628(3) 0.0503(14) Uani 0.374(5) 1 d PDU B 2
H47B H 0.8059 0.9435 0.4569 0.060 Uiso 0.374(5) 1 calc PR B 2
C48A C 0.8813(4) 0.8880(5) 0.5042(2) 0.0873(17) Uani 0.626(5) 1 d PDU B 1
H48A H 0.9532 0.8326 0.4959 0.131 Uiso 0.626(5) 1 calc PR B 1
H48B H 0.8843 0.9300 0.5573 0.131 Uiso 0.626(5) 1 calc PR B 1
H48C H 0.8926 0.9577 0.4775 0.131 Uiso 0.626(5) 1 calc PR B 1
C48B C 0.8208(9) 0.8108(6) 0.5265(3) 0.073(2) Uani 0.374(5) 1 d PDU B 2
H48D H 0.8149 0.8761 0.5733 0.110 Uiso 0.374(5) 1 calc PR B 2
H48E H 0.9147 0.8027 0.5205 0.110 Uiso 0.374(5) 1 calc PR B 2
H48F H 0.7731 0.7234 0.5269 0.110 Uiso 0.374(5) 1 calc PR B 2


_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
O13 C13 1.4447(15) . ?
O16 C16 1.4195(16) . ?
O41 C41 1.4305(17) . ?
O44 C44B 1.344(5) . ?
O44 C44A 1.410(4) . ?
O47 C47A 1.445(3) . ?
O47 C47B 1.471(5) . ?
C1 C2 1.379(2) . ?
C1 C6 1.3983(19) . ?
C1 C13 1.522(2) . ?
C2 C3 1.390(2) . ?
C3 C4 1.385(2) . ?
C4 C5 1.387(2) . ?
C5 C6 1.386(2) . ?
C6 C7 1.470(2) . ?
C7 C8 1.3894(19) . ?
C7 C12 1.3934(19) . ?
C8 C9 1.387(2) . ?
C9 C10 1.382(2) . ?
C10 C11 1.396(2) . ?
C11 C12 1.379(2) . ?
C12 C13 1.5254(18) . ?
C13 C14 1.4709(18) . ?
C14 C15 1.1908(19) . ?
C15 C16 1.4804(18) . ?
C16 C28 1.520(2) . ?
C16 C17 1.5328(18) . ?
C17 C18 1.379(2) . ?
C17 C22 1.396(2) . ?
C18 C19 1.396(2) . ?
C19 C20 1.379(2) . ?
C20 C21 1.382(2) . ?
C21 C22 1.392(2) . ?
C22 C23 1.468(2) . ?
C23 C24 1.388(2) . ?
C23 C28 1.3971(19) . ?
C24 C25 1.383(2) . ?
C25 C26 1.389(2) . ?
C26 C27 1.387(2) . ?
C27 C28 1.383(2) . ?
C29 C30 1.372(2) . ?
C29 C34 1.402(2) . ?
C29 C41 1.5275(18) . ?
C30 C31 1.396(2) . ?
C31 C32 1.390(2) . ?
C32 C33 1.378(3) . ?
C33 C34 1.390(2) . ?
C34 C35 1.467(2) . ?
C35 C36 1.392(2) . ?
C35 C40 1.399(2) . ?
C36 C37 1.384(3) . ?
C37 C38 1.382(3) . ?
C38 C39 1.390(3) . ?
C39 C40 1.382(2) . ?
C40 C41 1.530(2) . ?
C41 C42 1.4854(19) . ?
C42 C42 1.190(3) 2_666 ?
C43A C44A 1.508(4) . ?
C43B C44B 1.503(4) . ?
C44A C45A 1.598(5) . ?
C44B C45B 1.602(4) . ?
C46A C47A 1.550(4) . ?
C46B C47B 1.535(5) . ?
C47A C48A 1.525(4) . ?
C47B C48B 1.520(4) . ?

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
C44B O44 C44A 32.1(2) . . ?
C47A O47 C47B 27.99(18) . . ?
C2 C1 C6 121.17(13) . . ?
C2 C1 C13 128.64(13) . . ?
C6 C1 C13 110.17(12) . . ?
C1 C2 C3 118.30(14) . . ?
C4 C3 C2 120.71(15) . . ?
C3 C4 C5 121.08(15) . . ?
C6 C5 C4 118.43(14) . . ?
C5 C6 C1 120.31(13) . . ?
C5 C6 C7 131.05(13) . . ?
C1 C6 C7 108.63(12) . . ?
C8 C7 C12 119.97(13) . . ?
C8 C7 C6 130.99(13) . . ?
C12 C7 C6 109.01(12) . . ?
C9 C8 C7 118.51(14) . . ?
C10 C9 C8 121.29(14) . . ?
C9 C10 C11 120.45(15) . . ?
C12 C11 C10 118.15(15) . . ?
C11 C12 C7 121.60(13) . . ?
C11 C12 C13 128.34(13) . . ?
C7 C12 C13 110.04(12) . . ?
O13 C13 C14 107.84(11) . . ?
O13 C13 C1 110.51(10) . . ?
C14 C13 C1 112.51(11) . . ?
O13 C13 C12 112.18(11) . . ?
C14 C13 C12 111.67(11) . . ?
C1 C13 C12 102.14(11) . . ?
C15 C14 C13 175.68(14) . . ?
C14 C15 C16 175.96(14) . . ?
O16 C16 C15 111.80(11) . . ?
O16 C16 C28 108.65(11) . . ?
C15 C16 C28 110.50(11) . . ?
O16 C16 C17 114.25(11) . . ?
C15 C16 C17 109.53(11) . . ?
C28 C16 C17 101.64(11) . . ?
C18 C17 C22 121.15(13) . . ?
C18 C17 C16 128.69(13) . . ?
C22 C17 C16 110.16(12) . . ?
C17 C18 C19 118.32(14) . . ?
C20 C19 C18 120.69(15) . . ?
C19 C20 C21 121.13(14) . . ?
C20 C21 C22 118.66(15) . . ?
C21 C22 C17 120.02(14) . . ?
C21 C22 C23 131.09(14) . . ?
C17 C22 C23 108.89(12) . . ?
C24 C23 C28 120.24(14) . . ?
C24 C23 C22 131.13(13) . . ?
C28 C23 C22 108.63(12) . . ?
C25 C24 C23 118.43(14) . . ?
C24 C25 C26 121.22(15) . . ?
C27 C26 C25 120.60(15) . . ?
C28 C27 C26 118.35(14) . . ?
C27 C28 C23 121.15(14) . . ?
C27 C28 C16 128.18(13) . . ?
C23 C28 C16 110.67(12) . . ?
C30 C29 C34 121.38(13) . . ?
C30 C29 C41 128.75(13) . . ?
C34 C29 C41 109.87(13) . . ?
C29 C30 C31 118.31(15) . . ?
C32 C31 C30 120.43(16) . . ?
C33 C32 C31 121.24(14) . . ?
C32 C33 C34 118.57(15) . . ?
C33 C34 C29 120.04(15) . . ?
C33 C34 C35 130.75(14) . . ?
C29 C34 C35 109.19(12) . . ?
C36 C35 C40 120.10(15) . . ?
C36 C35 C34 131.24(14) . . ?
C40 C35 C34 108.62(13) . . ?
C37 C36 C35 118.76(16) . . ?
C38 C37 C36 120.94(17) . . ?
C37 C38 C39 120.73(17) . . ?
C40 C39 C38 118.73(16) . . ?
C39 C40 C35 120.72(15) . . ?
C39 C40 C41 128.98(13) . . ?
C35 C40 C41 110.28(13) . . ?
O41 C41 C42 110.33(11) . . ?
O41 C41 C29 108.72(11) . . ?
C42 C41 C29 111.12(12) . . ?
O41 C41 C40 112.82(12) . . ?
C42 C41 C40 111.62(12) . . ?
C29 C41 C40 101.94(11) . . ?
C42 C42 C41 179.5(2) 2_666 . ?
O44 C44A C43A 107.3(6) . . ?
O44 C44A C45A 102.3(5) . . ?
C43A C44A C45A 90.8(8) . . ?
O44 C44B C43B 116.8(5) . . ?
O44 C44B C45B 103.1(5) . . ?
C43B C44B C45B 112.3(7) . . ?
O47 C47A C48A 102.9(3) . . ?
O47 C47A C46A 102.4(4) . . ?
C48A C47A C46A 110.4(5) . . ?
O47 C47B C48B 102.0(4) . . ?
O47 C47B C46B 114.9(7) . . ?
C48B C47B C46B 96.3(7) . . ?

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 0.26(19) . . . . ?
C13 C1 C2 C3 -177.50(12) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C1 -0.76(19) . . . . ?
C4 C5 C6 C7 177.72(13) . . . . ?
C2 C1 C6 C5 0.42(19) . . . . ?
C13 C1 C6 C5 178.56(11) . . . . ?
C2 C1 C6 C7 -178.37(11) . . . . ?
C13 C1 C6 C7 -0.23(13) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C1 C6 C7 C8 177.68(13) . . . . ?
C5 C6 C7 C12 -178.98(13) . . . . ?
C1 C6 C7 C12 -0.37(14) . . . . ?
C12 C7 C8 C9 0.32(19) . . . . ?
C6 C7 C8 C9 -177.54(13) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C12 1.0(2) . . . . ?
C10 C11 C12 C7 -1.6(2) . . . . ?
C10 C11 C12 C13 176.52(12) . . . . ?
C8 C7 C12 C11 0.91(19) . . . . ?
C6 C7 C12 C11 179.21(12) . . . . ?
C8 C7 C12 C13 -177.49(11) . . . . ?
C6 C7 C12 C13 0.81(14) . . . . ?
C2 C1 C13 O13 59.11(17) . . . . ?
C6 C1 C13 O13 -118.85(11) . . . . ?
C2 C1 C13 C14 -61.50(17) . . . . ?
C6 C1 C13 C14 120.54(12) . . . . ?
C2 C1 C13 C12 178.63(12) . . . . ?
C6 C1 C13 C12 0.67(13) . . . . ?
C11 C12 C13 O13 -60.82(17) . . . . ?
C7 C12 C13 O13 117.44(12) . . . . ?
C11 C12 C13 C14 60.38(18) . . . . ?
C7 C12 C13 C14 -121.36(12) . . . . ?
C11 C12 C13 C1 -179.16(13) . . . . ?
C7 C12 C13 C1 -0.90(13) . . . . ?
O13 C13 C14 C15 167(2) . . . . ?
C1 C13 C14 C15 -71(2) . . . . ?
C12 C13 C14 C15 43(2) . . . . ?
C13 C14 C15 C16 4(4) . . . . ?
C14 C15 C16 O16 -171(2) . . . . ?
C14 C15 C16 C28 68(2) . . . . ?
C14 C15 C16 C17 -43(2) . . . . ?
O16 C16 C17 C18 62.63(18) . . . . ?
C15 C16 C17 C18 -63.66(18) . . . . ?
C28 C16 C17 C18 179.44(13) . . . . ?
O16 C16 C17 C22 -117.89(13) . . . . ?
C15 C16 C17 C22 115.82(13) . . . . ?
C28 C16 C17 C22 -1.08(13) . . . . ?
C22 C17 C18 C19 1.6(2) . . . . ?
C16 C17 C18 C19 -178.95(13) . . . . ?
C17 C18 C19 C20 -1.2(2) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C19 C20 C21 C22 1.6(2) . . . . ?
C20 C21 C22 C17 -1.2(2) . . . . ?
C20 C21 C22 C23 177.69(15) . . . . ?
C18 C17 C22 C21 -0.4(2) . . . . ?
C16 C17 C22 C21 -179.95(12) . . . . ?
C18 C17 C22 C23 -179.53(12) . . . . ?
C16 C17 C22 C23 0.95(15) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C17 C22 C23 C24 179.02(14) . . . . ?
C21 C22 C23 C28 -179.36(15) . . . . ?
C17 C22 C23 C28 -0.38(15) . . . . ?
C28 C23 C24 C25 0.9(2) . . . . ?
C22 C23 C24 C25 -178.45(14) . . . . ?
C23 C24 C25 C26 -1.5(2) . . . . ?
C24 C25 C26 C27 0.6(2) . . . . ?
C25 C26 C27 C28 0.8(2) . . . . ?
C26 C27 C28 C23 -1.3(2) . . . . ?
C26 C27 C28 C16 179.06(13) . . . . ?
C24 C23 C28 C27 0.5(2) . . . . ?
C22 C23 C28 C27 179.96(12) . . . . ?
C24 C23 C28 C16 -179.83(12) . . . . ?
C22 C23 C28 C16 -0.34(15) . . . . ?
O16 C16 C28 C27 -58.68(17) . . . . ?
C15 C16 C28 C27 64.32(17) . . . . ?
C17 C16 C28 C27 -179.48(13) . . . . ?
O16 C16 C28 C23 121.65(12) . . . . ?
C15 C16 C28 C23 -115.35(12) . . . . ?
C17 C16 C28 C23 0.85(13) . . . . ?
C34 C29 C30 C31 -0.9(2) . . . . ?
C41 C29 C30 C31 179.84(14) . . . . ?
C29 C30 C31 C32 -0.8(2) . . . . ?
C30 C31 C32 C33 1.5(3) . . . . ?
C31 C32 C33 C34 -0.5(2) . . . . ?
C32 C33 C34 C29 -1.1(2) . . . . ?
C32 C33 C34 C35 176.90(15) . . . . ?
C30 C29 C34 C33 1.9(2) . . . . ?
C41 C29 C34 C33 -178.71(13) . . . . ?
C30 C29 C34 C35 -176.56(13) . . . . ?
C41 C29 C34 C35 2.86(16) . . . . ?
C33 C34 C35 C36 -1.7(3) . . . . ?
C29 C34 C35 C36 176.54(16) . . . . ?
C33 C34 C35 C40 -179.26(15) . . . . ?
C29 C34 C35 C40 -1.06(17) . . . . ?
C40 C35 C36 C37 1.0(2) . . . . ?
C34 C35 C36 C37 -176.34(16) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C36 C37 C38 C39 -0.7(3) . . . . ?
C37 C38 C39 C40 0.9(3) . . . . ?
C38 C39 C40 C35 -0.2(2) . . . . ?
C38 C39 C40 C41 177.77(15) . . . . ?
C36 C35 C40 C39 -0.8(2) . . . . ?
C34 C35 C40 C39 177.10(14) . . . . ?
C36 C35 C40 C41 -179.09(13) . . . . ?
C34 C35 C40 C41 -1.18(16) . . . . ?
C30 C29 C41 O41 56.66(18) . . . . ?
C34 C29 C41 O41 -122.71(12) . . . . ?
C30 C29 C41 C42 -64.95(19) . . . . ?
C34 C29 C41 C42 115.68(13) . . . . ?
C30 C29 C41 C40 176.02(14) . . . . ?
C34 C29 C41 C40 -3.36(14) . . . . ?
C39 C40 C41 O41 -58.97(19) . . . . ?
C35 C40 C41 O41 119.13(13) . . . . ?
C39 C40 C41 C42 65.93(19) . . . . ?
C35 C40 C41 C42 -115.97(13) . . . . ?
C39 C40 C41 C29 -175.38(15) . . . . ?
C35 C40 C41 C29 2.72(15) . . . . ?
O41 C41 C42 C42 -74(22) . . . 2_666 ?
C29 C41 C42 C42 47(22) . . . 2_666 ?
C40 C41 C42 C42 160(100) . . . 2_666 ?
C44B O44 C44A C43A -43.5(7) . . . . ?
C44B O44 C44A C45A 51.3(7) . . . . ?
C44A O44 C44B C43B 65.4(8) . . . . ?
C44A O44 C44B C45B -58.2(7) . . . . ?
C47B O47 C47A C48A -60.0(6) . . . . ?
C47B O47 C47A C46A 54.6(7) . . . . ?
C47A O47 C47B C48B 34.9(5) . . . . ?
C47A O47 C47B C46B -68.0(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O16 H16 O47 0.963(4) 1.749(5) 2.7046(18) 171.1(18) .
O41 H41 O44 0.975(5) 1.724(8) 2.6716(17) 162.8(19) .
O44 H44 O13 0.953(5) 1.867(8) 2.8143(18) 172(4) .
O47 H47 O41 0.968(5) 1.790(6) 2.753(2) 173(2) .
C43A H43A O13 0.98 2.63 3.402(11) 135.6 .
C43B H43E O16 0.98 2.62 3.361(6) 132.5 1_455
C43B H43F O13 0.98 2.58 3.287(10) 128.9 .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.97
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.038
####################################################################### 
# 
# 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_structure4
_database_code_depnum_ccdc_archive 'CCDC 1558132'
_audit_update_record             
;
2017-06-23 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) tetra (2-methyl-2-propanoll) Clathrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 O2, 4 (C4 H10 O1)'
_chemical_formula_sum            'C44 H58 O6'
_chemical_formula_weight         682.90

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.4041(19)
_cell_length_b                   9.4706(19)
_cell_length_c                   12.423(3)
_cell_angle_alpha                111.38(3)
_cell_angle_beta                 96.88(3)
_cell_angle_gamma                95.54(3)
_cell_volume                     1011.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    13319
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      28.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             370
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9856
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
Absorption corrections were made using the program SADABS 
(Sheldrick, 1996)
;

_diffrn_ambient_temperature      153(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 Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13319
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_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         1.79
_diffrn_reflns_theta_max         28.00
_reflns_number_total             4885
_reflns_number_gt                3458
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0664P)²+0.3302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4885
_refine_ls_number_parameters     244
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O13 O -0.07781(13) 0.23057(12) -0.08248(9) 0.0285(3) Uani 1 1 d D . .
O20 O -0.06958(13) 0.35942(13) -0.24160(10) 0.0319(3) Uani 1 1 d D . .
H20 H 0.0121(16) 0.4427(18) -0.2072(18) 0.059(7) Uiso 1 1 d D . .
H13 H -0.074(3) 0.272(2) -0.1438(14) 0.066(7) Uiso 1 1 d D . .
H16 H 0.119(3) 0.669(2) -0.0629(10) 0.070(7) Uiso 1 1 d D . .
C13 C -0.03921(17) 0.08071(17) -0.13279(12) 0.0239(3) Uani 1 1 d . . .
C14 C -0.01233(17) 0.02394(17) -0.03791(12) 0.0246(3) Uani 1 1 d . . .
O16 O 0.13777(15) 0.60877(16) -0.13984(12) 0.0505(4) Uani 1 1 d D . .
C1 C 0.09255(18) 0.07960(17) -0.19370(13) 0.0247(3) Uani 1 1 d . . .
C12 C -0.15498(18) -0.02847(17) -0.23398(13) 0.0248(3) Uani 1 1 d . . .
C6 C 0.05636(19) -0.01527(18) -0.31264(13) 0.0269(4) Uani 1 1 d . . .
C7 C -0.09723(19) -0.08227(18) -0.33736(13) 0.0266(4) Uani 1 1 d . . .
C11 C -0.29863(19) -0.0707(2) -0.23263(15) 0.0323(4) Uani 1 1 d . . .
H11 H -0.3374 -0.0337 -0.1620 0.039 Uiso 1 1 calc R . .
C2 C 0.23037(19) 0.1576(2) -0.14606(15) 0.0328(4) Uani 1 1 d . . .
H2 H 0.2542 0.2220 -0.0653 0.039 Uiso 1 1 calc R . .
C5 C 0.1600(2) -0.0304(2) -0.38485(15) 0.0352(4) Uani 1 1 d . . .
H5 H 0.1362 -0.0934 -0.4659 0.042 Uiso 1 1 calc R . .
C10 C -0.3862(2) -0.1692(2) -0.33713(16) 0.0376(4) Uani 1 1 d . . .
H10 H -0.4860 -0.1988 -0.3383 0.045 Uiso 1 1 calc R . .
C8 C -0.1840(2) -0.1819(2) -0.44107(14) 0.0354(4) Uani 1 1 d . . .
H8 H -0.1452 -0.2201 -0.5116 0.042 Uiso 1 1 calc R . .
C20 C -0.1957(2) 0.4120(2) -0.28239(15) 0.0333(4) Uani 1 1 d . . .
C16 C 0.2835(2) 0.6411(2) -0.15291(15) 0.0350(4) Uani 1 1 d . . .
C3 C 0.3342(2) 0.1399(2) -0.21916(17) 0.0395(4) Uani 1 1 d . . .
H3 H 0.4305 0.1918 -0.1879 0.047 Uiso 1 1 calc R . .
C4 C 0.2983(2) 0.0475(2) -0.33707(16) 0.0400(5) Uani 1 1 d . . .
H4 H 0.3702 0.0375 -0.3859 0.048 Uiso 1 1 calc R . .
C9 C -0.3278(2) -0.2238(2) -0.43910(16) 0.0403(5) Uani 1 1 d . . .
H9 H -0.3883 -0.2919 -0.5094 0.048 Uiso 1 1 calc R . .
C19 C -0.1663(3) 0.4572(3) -0.3834(2) 0.0612(7) Uani 1 1 d . . .
H19A H -0.0872 0.5439 -0.3556 0.092 Uiso 1 1 calc R . .
H19B H -0.2538 0.4869 -0.4152 0.092 Uiso 1 1 calc R . .
H19C H -0.1387 0.3701 -0.4448 0.092 Uiso 1 1 calc R . .
C21 C -0.3163(2) 0.2773(2) -0.32011(19) 0.0489(5) Uani 1 1 d . . .
H21A H -0.2904 0.1894 -0.3820 0.073 Uiso 1 1 calc R . .
H21B H -0.4061 0.3052 -0.3499 0.073 Uiso 1 1 calc R . .
H21C H -0.3304 0.2500 -0.2528 0.073 Uiso 1 1 calc R . .
C15 C 0.2985(3) 0.5335(3) -0.27372(17) 0.0531(6) Uani 1 1 d . . .
H15A H 0.2699 0.4273 -0.2819 0.080 Uiso 1 1 calc R . .
H15B H 0.3995 0.5477 -0.2850 0.080 Uiso 1 1 calc R . .
H15C H 0.2359 0.5555 -0.3328 0.080 Uiso 1 1 calc R . .
C22 C -0.2287(3) 0.5493(3) -0.1831(2) 0.0553(6) Uani 1 1 d . . .
H22A H -0.2443 0.5200 -0.1169 0.083 Uiso 1 1 calc R . .
H22B H -0.3162 0.5835 -0.2102 0.083 Uiso 1 1 calc R . .
H22C H -0.1469 0.6329 -0.1580 0.083 Uiso 1 1 calc R . .
C18 C 0.3200(3) 0.8046(3) -0.1366(3) 0.0753(9) Uani 1 1 d . . .
H18A H 0.2617 0.8240 -0.1991 0.113 Uiso 1 1 calc R . .
H18B H 0.4231 0.8271 -0.1394 0.113 Uiso 1 1 calc R . .
H18C H 0.2992 0.8705 -0.0604 0.113 Uiso 1 1 calc R . .
C17 C 0.3792(3) 0.6096(4) -0.0597(2) 0.0790(9) Uani 1 1 d . . .
H17A H 0.3586 0.6708 0.0178 0.118 Uiso 1 1 calc R . .
H17B H 0.4811 0.6371 -0.0633 0.118 Uiso 1 1 calc R . .
H17C H 0.3597 0.5003 -0.0734 0.118 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O13 C13 1.4295(18) . ?
O20 C20 1.437(2) . ?
C13 C14 1.469(2) . ?
C13 C1 1.526(2) . ?
C13 C12 1.530(2) . ?
C14 C14 1.194(3) 2 ?
O16 C16 1.417(2) . ?
C1 C2 1.374(2) . ?
C1 C6 1.400(2) . ?
C12 C11 1.375(2) . ?
C12 C7 1.395(2) . ?
C6 C5 1.385(2) . ?
C6 C7 1.469(2) . ?
C7 C8 1.389(2) . ?
C11 C10 1.395(2) . ?
C2 C3 1.392(3) . ?
C5 C4 1.377(3) . ?
C10 C9 1.385(3) . ?
C8 C9 1.377(3) . ?
C20 C19 1.512(3) . ?
C20 C21 1.513(3) . ?
C20 C22 1.519(3) . ?
C16 C18 1.486(3) . ?
C16 C15 1.508(2) . ?
C16 C17 1.514(3) . ?
C3 C4 1.384(3) . ?

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
O13 C13 C14 107.36(12) . . ?
O13 C13 C1 112.63(13) . . ?
C14 C13 C1 111.02(13) . . ?
O13 C13 C12 112.35(13) . . ?
C14 C13 C12 112.01(13) . . ?
C1 C13 C12 101.52(12) . . ?
C14 C14 C13 178.3(2) 2 . ?
C2 C1 C6 121.23(16) . . ?
C2 C1 C13 128.27(14) . . ?
C6 C1 C13 110.49(14) . . ?
C11 C12 C7 121.05(15) . . ?
C11 C12 C13 128.44(14) . . ?
C7 C12 C13 110.48(14) . . ?
C5 C6 C1 119.93(16) . . ?
C5 C6 C7 131.37(15) . . ?
C1 C6 C7 108.69(14) . . ?
C8 C7 C12 120.32(17) . . ?
C8 C7 C6 130.88(16) . . ?
C12 C7 C6 108.81(14) . . ?
C12 C11 C10 118.60(17) . . ?
C1 C2 C3 118.33(16) . . ?
C4 C5 C6 118.84(16) . . ?
C9 C10 C11 120.06(18) . . ?
C9 C8 C7 118.33(17) . . ?
O20 C20 C19 108.83(17) . . ?
O20 C20 C21 105.16(15) . . ?
C19 C20 C21 111.98(17) . . ?
O20 C20 C22 109.43(15) . . ?
C19 C20 C22 109.99(18) . . ?
C21 C20 C22 111.29(17) . . ?
O16 C16 C18 110.54(18) . . ?
O16 C16 C15 106.64(15) . . ?
C18 C16 C15 112.04(18) . . ?
O16 C16 C17 107.56(18) . . ?
C18 C16 C17 109.3(2) . . ?
C15 C16 C17 110.63(19) . . ?
C4 C3 C2 120.53(18) . . ?
C5 C4 C3 121.12(17) . . ?
C8 C9 C10 121.63(16) . . ?

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
O13 C13 C14 C14 -143(8) . . . 2 ?
C1 C13 C14 C14 -19(8) . . . 2 ?
C12 C13 C14 C14 93(8) . . . 2 ?
O13 C13 C1 C2 59.7(2) . . . . ?
C14 C13 C1 C2 -60.7(2) . . . . ?
C12 C13 C1 C2 -179.96(16) . . . . ?
O13 C13 C1 C6 -119.81(14) . . . . ?
C14 C13 C1 C6 119.77(14) . . . . ?
C12 C13 C1 C6 0.56(16) . . . . ?
O13 C13 C12 C11 -58.1(2) . . . . ?
C14 C13 C12 C11 62.9(2) . . . . ?
C1 C13 C12 C11 -178.64(16) . . . . ?
O13 C13 C12 C7 120.05(14) . . . . ?
C14 C13 C12 C7 -119.01(15) . . . . ?
C1 C13 C12 C7 -0.50(16) . . . . ?
C2 C1 C6 C5 -0.7(2) . . . . ?
C13 C1 C6 C5 178.80(15) . . . . ?
C2 C1 C6 C7 -179.95(15) . . . . ?
C13 C1 C6 C7 -0.42(18) . . . . ?
C11 C12 C7 C8 -0.9(2) . . . . ?
C13 C12 C7 C8 -179.20(14) . . . . ?
C11 C12 C7 C6 178.58(15) . . . . ?
C13 C12 C7 C6 0.29(18) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C1 C6 C7 C8 179.49(17) . . . . ?
C5 C6 C7 C12 -179.02(17) . . . . ?
C1 C6 C7 C12 0.08(18) . . . . ?
C7 C12 C11 C10 0.1(3) . . . . ?
C13 C12 C11 C10 178.03(16) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C13 C1 C2 C3 -179.57(16) . . . . ?
C1 C6 C5 C4 0.9(3) . . . . ?
C7 C6 C5 C4 179.91(17) . . . . ?
C12 C11 C10 C9 0.8(3) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
C6 C7 C8 C9 -178.51(17) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C6 C5 C4 C3 -0.2(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C11 C10 C9 C8 -0.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_structure1
_database_code_depnum_ccdc_archive 'CCDC 1558129'
_audit_update_record             
;
2017-06-23 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'tri 9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) tetra (2-propanol) Clathrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3 (C28 H18 O2), 4 (C3 H8 O1) '
_chemical_formula_sum            'C96 H86 O10'
_chemical_formula_weight         1399.65

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.314(2)
_cell_length_b                   18.768(4)
_cell_length_c                   20.269(4)
_cell_angle_alpha                83.06(3)
_cell_angle_beta                 81.59(3)
_cell_angle_gamma                82.49(3)
_cell_volume                     3827.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    55397
_cell_measurement_theta_min      1.42
_cell_measurement_theta_max      27.90

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9652
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 Absorption corrections were made using the program SADABS 
(Sheldrick, 1996) 
;

_diffrn_ambient_temperature      153(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 Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55397
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.90
_reflns_number_total             18216
_reflns_number_gt                11136
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0619P)²+1.1441P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18216
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O13 O 0.45164(12) -0.28261(7) 0.32284(7) 0.0278(3) Uani 1 1 d D . .
O16 O 0.96706(11) -0.34416(6) 0.29465(7) 0.0256(3) Uani 1 1 d D . .
O41 O 0.81900(12) -0.21306(7) 0.27333(7) 0.0292(3) Uani 1 1 d D . .
O44 O 0.85775(13) 0.09487(7) 0.23966(7) 0.0305(3) Uani 1 1 d D . .
O69 O 0.72144(12) 0.22443(6) 0.20239(7) 0.0255(3) Uani 1 1 d D . .
O72 O 1.24322(13) 0.16335(7) 0.16573(7) 0.0329(3) Uani 1 1 d D . .
O86 O 1.04856(14) 0.08979(8) 0.13717(8) 0.0420(4) Uani 1 1 d DU . .
O89 O 0.51038(14) 0.14932(9) 0.17557(8) 0.0411(4) Uani 1 1 d D . .
O92 O 0.18510(12) -0.26694(7) 0.31487(7) 0.0314(3) Uani 1 1 d D . .
O95 O 0.61029(14) -0.19827(8) 0.37050(8) 0.0391(4) Uani 1 1 d D . .
H69 H 0.763(2) 0.1787(7) 0.2211(11) 0.063(8) Uiso 1 1 d D . .
H13 H 0.3582(7) -0.2765(14) 0.3197(13) 0.073(8) Uiso 1 1 d D . .
H16 H 0.917(2) -0.2985(7) 0.2821(11) 0.054(7) Uiso 1 1 d D . .
H86A H 1.1304(15) 0.1065(15) 0.1437(14) 0.084(10) Uiso 1 1 d D . .
H41 H 0.7420(16) -0.2068(15) 0.3075(10) 0.075(9) Uiso 1 1 d D . .
H95A H 0.553(2) -0.2329(11) 0.3639(13) 0.070(9) Uiso 1 1 d D . .
H72 H 1.3377(7) 0.1553(16) 0.1669(14) 0.087(10) Uiso 1 1 d D . .
H92A H 0.142(2) -0.3030(11) 0.3010(14) 0.080(9) Uiso 1 1 d D . .
H44 H 0.9342(18) 0.0913(16) 0.2041(10) 0.085(10) Uiso 1 1 d D . .
H89A H 0.553(3) 0.1825(15) 0.1949(17) 0.118(13) Uiso 1 1 d D . .
C1 C 0.42771(16) -0.41196(10) 0.34640(10) 0.0257(4) Uani 1 1 d . . .
C2 C 0.43355(18) -0.43088(11) 0.41398(11) 0.0333(5) Uani 1 1 d . . .
H2 H 0.4848 -0.4067 0.4376 0.040 Uiso 1 1 calc R . .
C3 C 0.36289(19) -0.48606(12) 0.44687(12) 0.0408(5) Uani 1 1 d . . .
H3 H 0.3649 -0.4993 0.4935 0.049 Uiso 1 1 calc R . .
C4 C 0.2897(2) -0.52177(12) 0.41214(13) 0.0451(6) Uani 1 1 d . . .
H4 H 0.2427 -0.5597 0.4352 0.054 Uiso 1 1 calc R . .
C5 C 0.28408(19) -0.50314(11) 0.34466(13) 0.0404(6) Uani 1 1 d . . .
H5 H 0.2336 -0.5280 0.3212 0.048 Uiso 1 1 calc R . .
C6 C 0.35335(17) -0.44739(10) 0.31114(11) 0.0299(5) Uani 1 1 d . . .
C7 C 0.36640(17) -0.41559(11) 0.24085(11) 0.0308(5) Uani 1 1 d . . .
C8 C 0.3143(2) -0.43178(13) 0.18558(13) 0.0432(6) Uani 1 1 d . . .
H8 H 0.2581 -0.4689 0.1899 0.052 Uiso 1 1 calc R . .
C9 C 0.3459(2) -0.39269(14) 0.12411(13) 0.0479(6) Uani 1 1 d . . .
H9 H 0.3105 -0.4030 0.0861 0.058 Uiso 1 1 calc R . .
C10 C 0.4282(2) -0.33881(13) 0.11710(12) 0.0438(6) Uani 1 1 d . . .
H10 H 0.4490 -0.3130 0.0744 0.053 Uiso 1 1 calc R . .
C11 C 0.48070(19) -0.32215(11) 0.17191(11) 0.0343(5) Uani 1 1 d . . .
H11 H 0.5375 -0.2854 0.1672 0.041 Uiso 1 1 calc R . .
C12 C 0.44822(16) -0.36036(10) 0.23327(10) 0.0264(4) Uani 1 1 d . . .
C13 C 0.49295(16) -0.35292(9) 0.30035(10) 0.0234(4) Uani 1 1 d . . .
C14 C 0.63861(16) -0.36555(9) 0.29548(9) 0.0229(4) Uani 1 1 d . . .
C15 C 0.75506(16) -0.38030(9) 0.28845(9) 0.0224(4) Uani 1 1 d . . .
C16 C 0.89992(16) -0.40086(9) 0.27904(9) 0.0221(4) Uani 1 1 d . . .
C17 C 0.93280(16) -0.47081(9) 0.32333(10) 0.0230(4) Uani 1 1 d . . .
C18 C 0.91663(18) -0.48223(10) 0.39254(10) 0.0294(4) Uani 1 1 d . . .
H18 H 0.8839 -0.4436 0.4190 0.035 Uiso 1 1 calc R . .
C19 C 0.94946(19) -0.55169(11) 0.42264(11) 0.0352(5) Uani 1 1 d . . .
H19 H 0.9400 -0.5606 0.4701 0.042 Uiso 1 1 calc R . .
C20 C 0.99587(19) -0.60803(11) 0.38373(12) 0.0358(5) Uani 1 1 d . . .
H20 H 1.0173 -0.6552 0.4051 0.043 Uiso 1 1 calc R . .
C21 C 1.01156(17) -0.59674(10) 0.31423(11) 0.0315(5) Uani 1 1 d . . .
H21 H 1.0432 -0.6355 0.2879 0.038 Uiso 1 1 calc R . .
C22 C 0.97982(16) -0.52711(9) 0.28395(10) 0.0253(4) Uani 1 1 d . . .
C23 C 0.98841(16) -0.49833(10) 0.21265(10) 0.0250(4) Uani 1 1 d . . .
C24 C 1.03293(17) -0.53143(11) 0.15453(11) 0.0322(5) Uani 1 1 d . . .
H24 H 1.0614 -0.5818 0.1567 0.039 Uiso 1 1 calc R . .
C25 C 1.03492(19) -0.48940(12) 0.09339(11) 0.0371(5) Uani 1 1 d . . .
H25 H 1.0651 -0.5113 0.0532 0.045 Uiso 1 1 calc R . .
C26 C 0.99359(19) -0.41574(12) 0.08978(11) 0.0372(5) Uani 1 1 d . . .
H26 H 0.9970 -0.3879 0.0473 0.045 Uiso 1 1 calc R . .
C27 C 0.94711(18) -0.38228(11) 0.14784(10) 0.0302(4) Uani 1 1 d . . .
H27 H 0.9175 -0.3321 0.1455 0.036 Uiso 1 1 calc R . .
C28 C 0.94530(16) -0.42422(10) 0.20901(10) 0.0234(4) Uani 1 1 d . . .
C29 C 0.68939(19) -0.14345(10) 0.18859(11) 0.0305(5) Uani 1 1 d . . .
C30 C 0.5612(2) -0.12593(11) 0.21800(12) 0.0396(5) Uani 1 1 d . . .
H30 H 0.5422 -0.1177 0.2639 0.047 Uiso 1 1 calc R . .
C31 C 0.4603(2) -0.12071(12) 0.17750(15) 0.0503(7) Uani 1 1 d . . .
H31 H 0.3710 -0.1098 0.1964 0.060 Uiso 1 1 calc R . .
C32 C 0.4893(2) -0.13132(13) 0.11026(15) 0.0536(7) Uani 1 1 d . . .
H32 H 0.4197 -0.1267 0.0835 0.064 Uiso 1 1 calc R . .
C33 C 0.6175(2) -0.14847(12) 0.08140(13) 0.0469(6) Uani 1 1 d . . .
H33 H 0.6365 -0.1557 0.0352 0.056 Uiso 1 1 calc R . .
C34 C 0.7185(2) -0.15498(10) 0.12119(11) 0.0351(5) Uani 1 1 d . . .
C35 C 0.8617(2) -0.17368(10) 0.10495(11) 0.0342(5) Uani 1 1 d . . .
C36 C 0.9395(2) -0.18992(12) 0.04552(12) 0.0455(6) Uani 1 1 d . . .
H36 H 0.9009 -0.1892 0.0056 0.055 Uiso 1 1 calc R . .
C37 C 1.0740(3) -0.20714(13) 0.04530(13) 0.0506(6) Uani 1 1 d . . .
H37 H 1.1281 -0.2183 0.0049 0.061 Uiso 1 1 calc R . .
C38 C 1.1308(2) -0.20831(12) 0.10325(13) 0.0475(6) Uani 1 1 d . . .
H38 H 1.2232 -0.2210 0.1023 0.057 Uiso 1 1 calc R . .
C39 C 1.0542(2) -0.19118(11) 0.16310(12) 0.0369(5) Uani 1 1 d . . .
H39 H 1.0934 -0.1913 0.2027 0.044 Uiso 1 1 calc R . .
C40 C 0.92032(19) -0.17410(10) 0.16316(10) 0.0293(4) Uani 1 1 d . . .
C41 C 0.81625(18) -0.15408(10) 0.22142(10) 0.0271(4) Uani 1 1 d . . .
C42 C 0.83874(18) -0.08699(10) 0.24778(10) 0.0270(4) Uani 1 1 d . . .
C43 C 0.85612(17) -0.03230(10) 0.26776(10) 0.0271(4) Uani 1 1 d . . .
C44 C 0.87240(17) 0.03713(9) 0.29186(10) 0.0268(4) Uani 1 1 d . . .
C45 C 1.00049(18) 0.03440(10) 0.32200(10) 0.0287(4) Uani 1 1 d . . .
C46 C 1.12922(19) 0.02005(11) 0.29227(12) 0.0368(5) Uani 1 1 d . . .
H46 H 1.1477 0.0092 0.2470 0.044 Uiso 1 1 calc R . .
C47 C 1.2313(2) 0.02181(13) 0.32983(14) 0.0479(6) Uani 1 1 d . . .
H47 H 1.3203 0.0123 0.3100 0.057 Uiso 1 1 calc R . .
C48 C 1.2040(2) 0.03725(13) 0.39553(14) 0.0527(7) Uani 1 1 d . . .
H48 H 1.2749 0.0379 0.4205 0.063 Uiso 1 1 calc R . .
C49 C 1.0760(2) 0.05182(12) 0.42587(13) 0.0462(6) Uani 1 1 d . . .
H49 H 1.0581 0.0629 0.4711 0.055 Uiso 1 1 calc R . .
C50 C 0.9735(2) 0.04982(10) 0.38839(11) 0.0336(5) Uani 1 1 d . . .
C51 C 0.8298(2) 0.06204(10) 0.40689(11) 0.0342(5) Uani 1 1 d . . .
C52 C 0.7540(3) 0.07978(12) 0.46630(12) 0.0502(6) Uani 1 1 d . . .
H52 H 0.7949 0.0851 0.5042 0.060 Uiso 1 1 calc R . .
C53 C 0.6184(3) 0.08955(14) 0.46948(16) 0.0639(8) Uani 1 1 d . . .
H53 H 0.5654 0.1005 0.5102 0.077 Uiso 1 1 calc R . .
C54 C 0.5593(2) 0.08359(14) 0.41387(17) 0.0620(8) Uani 1 1 d . . .
H54 H 0.4659 0.0918 0.4166 0.074 Uiso 1 1 calc R . .
C55 C 0.6338(2) 0.06582(12) 0.35361(13) 0.0460(6) Uani 1 1 d . . .
H55 H 0.5928 0.0616 0.3155 0.055 Uiso 1 1 calc R . .
C56 C 0.76915(19) 0.05460(10) 0.35145(11) 0.0311(5) Uani 1 1 d . . .
C57 C 0.75448(16) 0.35098(9) 0.17653(9) 0.0221(4) Uani 1 1 d . . .
C58 C 0.76791(18) 0.36637(11) 0.10770(10) 0.0295(4) Uani 1 1 d . . .
H58 H 0.8018 0.3297 0.0792 0.035 Uiso 1 1 calc R . .
C59 C 0.73071(19) 0.43668(11) 0.08086(11) 0.0354(5) Uani 1 1 d . . .
H59 H 0.7387 0.4482 0.0336 0.043 Uiso 1 1 calc R . .
C60 C 0.68213(19) 0.48989(11) 0.12287(12) 0.0357(5) Uani 1 1 d . . .
H60 H 0.6573 0.5377 0.1039 0.043 Uiso 1 1 calc R . .
C61 C 0.66916(17) 0.47470(10) 0.19204(11) 0.0303(5) Uani 1 1 d . . .
H61 H 0.6360 0.5115 0.2204 0.036 Uiso 1 1 calc R . .
C62 C 0.70565(16) 0.40442(9) 0.21908(10) 0.0231(4) Uani 1 1 d . . .
C63 C 0.70317(16) 0.37254(10) 0.28896(10) 0.0244(4) Uani 1 1 d . . .
C64 C 0.65915(18) 0.40211(12) 0.34890(11) 0.0332(5) Uani 1 1 d . . .
H64 H 0.6257 0.4517 0.3491 0.040 Uiso 1 1 calc R . .
C65 C 0.6652(2) 0.35768(13) 0.40837(11) 0.0414(5) Uani 1 1 d . . .
H65 H 0.6347 0.3771 0.4498 0.050 Uiso 1 1 calc R . .
C66 C 0.7148(2) 0.28544(13) 0.40847(11) 0.0408(5) Uani 1 1 d . . .
H66 H 0.7182 0.2561 0.4499 0.049 Uiso 1 1 calc R . .
C67 C 0.75976(19) 0.25528(11) 0.34871(10) 0.0325(5) Uani 1 1 d . . .
H67 H 0.7943 0.2058 0.3487 0.039 Uiso 1 1 calc R . .
C68 C 0.75273(16) 0.29948(10) 0.28930(9) 0.0234(4) Uani 1 1 d . . .
C69 C 0.79202(16) 0.27946(9) 0.21762(9) 0.0225(4) Uani 1 1 d . . .
C70 C 0.93698(17) 0.25918(9) 0.20382(9) 0.0236(4) Uani 1 1 d . . .
C71 C 1.05318(17) 0.24542(9) 0.19306(10) 0.0245(4) Uani 1 1 d . . .
C72 C 1.19905(17) 0.23559(9) 0.18270(10) 0.0250(4) Uani 1 1 d . . .
C73 C 1.25450(16) 0.29257(10) 0.12974(10) 0.0244(4) Uani 1 1 d . . .
C74 C 1.2347(2) 0.30634(11) 0.06346(11) 0.0350(5) Uani 1 1 d . . .
H74 H 1.1786 0.2796 0.0455 0.042 Uiso 1 1 calc R . .
C75 C 1.2985(2) 0.36016(13) 0.02338(12) 0.0443(6) Uani 1 1 d . . .
H75 H 1.2864 0.3703 -0.0225 0.053 Uiso 1 1 calc R . .
C76 C 1.3794(2) 0.39902(12) 0.05013(12) 0.0440(6) Uani 1 1 d . . .
H76 H 1.4233 0.4352 0.0220 0.053 Uiso 1 1 calc R . .
C77 C 1.39797(19) 0.38651(11) 0.11703(11) 0.0355(5) Uani 1 1 d . . .
H77 H 1.4527 0.4141 0.1351 0.043 Uiso 1 1 calc R . .
C78 C 1.33441(17) 0.33255(10) 0.15719(10) 0.0256(4) Uani 1 1 d . . .
C79 C 1.33310(17) 0.30710(10) 0.22874(10) 0.0269(4) Uani 1 1 d . . .
C80 C 1.39306(19) 0.33033(12) 0.27803(11) 0.0383(5) Uani 1 1 d . . .
H80 H 1.4463 0.3689 0.2677 0.046 Uiso 1 1 calc R . .
C81 C 1.3734(2) 0.29597(14) 0.34268(12) 0.0479(6) Uani 1 1 d . . .
H81 H 1.4147 0.3108 0.3768 0.058 Uiso 1 1 calc R . .
C82 C 1.2946(2) 0.24061(14) 0.35812(12) 0.0472(6) Uani 1 1 d . . .
H82 H 1.2826 0.2178 0.4027 0.057 Uiso 1 1 calc R . .
C83 C 1.2325(2) 0.21771(12) 0.30910(11) 0.0369(5) Uani 1 1 d . . .
H83 H 1.1772 0.1801 0.3198 0.044 Uiso 1 1 calc R . .
C84 C 1.25344(17) 0.25108(10) 0.24471(10) 0.0254(4) Uani 1 1 d . . .
C85 C 1.1936(3) 0.0098(2) 0.06843(19) 0.0966(13) Uani 1 1 d U . .
H85A H 1.1977 0.0446 0.0282 0.145 Uiso 1 1 calc R . .
H85B H 1.2030 -0.0393 0.0553 0.145 Uiso 1 1 calc R . .
H85C H 1.2651 0.0147 0.0939 0.145 Uiso 1 1 calc R . .
C86 C 1.0721(2) 0.02345(16) 0.10825(17) 0.0695(9) Uani 1 1 d U . .
H86 H 1.0787 -0.0134 0.1479 0.083 Uiso 1 1 calc R . .
C87 C 0.9470(2) 0.01175(13) 0.08479(12) 0.0434(6) Uani 1 1 d U . .
H87A H 0.9232 0.0512 0.0508 0.065 Uiso 1 1 calc R . .
H87B H 0.8764 0.0107 0.1228 0.065 Uiso 1 1 calc R . .
H87C H 0.9590 -0.0344 0.0653 0.065 Uiso 1 1 calc R . .
C88 C 0.5580(3) 0.06204(15) 0.09769(16) 0.0663(8) Uani 1 1 d . . .
H88A H 0.5625 0.0247 0.1358 0.099 Uiso 1 1 calc R . .
H88B H 0.6183 0.0458 0.0590 0.099 Uiso 1 1 calc R . .
H88C H 0.4677 0.0707 0.0864 0.099 Uiso 1 1 calc R . .
C89 C 0.5970(2) 0.13069(13) 0.11593(12) 0.0439(6) Uani 1 1 d . . .
H89 H 0.6900 0.1219 0.1262 0.053 Uiso 1 1 calc R . .
C90 C 0.5854(3) 0.19340(16) 0.06108(13) 0.0623(7) Uani 1 1 d . . .
H90A H 0.4940 0.2029 0.0514 0.094 Uiso 1 1 calc R . .
H90B H 0.6438 0.1810 0.0204 0.094 Uiso 1 1 calc R . .
H90C H 0.6110 0.2366 0.0762 0.094 Uiso 1 1 calc R . .
C91 C 0.1051(3) -0.29641(18) 0.43118(13) 0.0682(8) Uani 1 1 d . . .
H91A H 0.0738 -0.3402 0.4205 0.102 Uiso 1 1 calc R . .
H91B H 0.0478 -0.2780 0.4699 0.102 Uiso 1 1 calc R . .
H91C H 0.1956 -0.3077 0.4418 0.102 Uiso 1 1 calc R . .
C92 C 0.10198(19) -0.24001(11) 0.37178(11) 0.0342(5) Uani 1 1 d . . .
H92 H 0.0094 -0.2293 0.3610 0.041 Uiso 1 1 calc R . .
C93 C 0.1500(3) -0.17089(16) 0.38247(18) 0.0785(10) Uani 1 1 d . . .
H93A H 0.2397 -0.1810 0.3945 0.118 Uiso 1 1 calc R . .
H93B H 0.0915 -0.1486 0.4188 0.118 Uiso 1 1 calc R . .
H93C H 0.1503 -0.1379 0.3411 0.118 Uiso 1 1 calc R . .
C94 C 0.7213(2) -0.28633(13) 0.44794(12) 0.0475(6) Uani 1 1 d . . .
H94A H 0.6644 -0.3226 0.4427 0.071 Uiso 1 1 calc R . .
H94B H 0.7465 -0.2940 0.4933 0.071 Uiso 1 1 calc R . .
H94C H 0.8008 -0.2907 0.4150 0.071 Uiso 1 1 calc R . .
C95 C 0.6481(2) -0.21207(12) 0.43695(12) 0.0407(5) Uani 1 1 d . . .
H95 H 0.5670 -0.2081 0.4706 0.049 Uiso 1 1 calc R . .
C96 C 0.7305(2) -0.15222(13) 0.44309(12) 0.0454(6) Uani 1 1 d . . .
H96A H 0.8069 -0.1535 0.4081 0.068 Uiso 1 1 calc R . .
H96B H 0.7610 -0.1593 0.4873 0.068 Uiso 1 1 calc R . .
H96C H 0.6768 -0.1053 0.4379 0.068 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O13 C13 1.439(2) . ?
O16 C16 1.432(2) . ?
O41 C41 1.433(2) . ?
O44 C44 1.429(2) . ?
O69 C69 1.425(2) . ?
O72 C72 1.439(2) . ?
O86 C86 1.417(3) . ?
O89 C89 1.444(3) . ?
O92 C92 1.435(2) . ?
O95 C95 1.441(3) . ?
C1 C2 1.381(3) . ?
C1 C6 1.396(3) . ?
C1 C13 1.521(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.396(3) . ?
C6 C7 1.471(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.386(4) . ?
C9 C10 1.385(4) . ?
C10 C11 1.389(3) . ?
C11 C12 1.378(3) . ?
C12 C13 1.526(3) . ?
C13 C14 1.481(2) . ?
C14 C15 1.188(2) . ?
C15 C16 1.484(2) . ?
C16 C28 1.526(3) . ?
C16 C17 1.527(2) . ?
C17 C18 1.382(3) . ?
C17 C22 1.395(2) . ?
C18 C19 1.392(3) . ?
C19 C20 1.389(3) . ?
C20 C21 1.388(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.475(3) . ?
C23 C24 1.389(3) . ?
C23 C28 1.400(2) . ?
C24 C25 1.385(3) . ?
C25 C26 1.389(3) . ?
C26 C27 1.394(3) . ?
C27 C28 1.385(3) . ?
C29 C30 1.384(3) . ?
C29 C34 1.392(3) . ?
C29 C41 1.533(3) . ?
C30 C31 1.404(3) . ?
C31 C32 1.385(4) . ?
C32 C33 1.379(4) . ?
C33 C34 1.392(3) . ?
C34 C35 1.471(3) . ?
C35 C36 1.389(3) . ?
C35 C40 1.401(3) . ?
C36 C37 1.382(3) . ?
C37 C38 1.384(3) . ?
C38 C39 1.395(3) . ?
C39 C40 1.376(3) . ?
C40 C41 1.523(3) . ?
C41 C42 1.483(3) . ?
C42 C43 1.192(3) . ?
C43 C44 1.483(3) . ?
C44 C56 1.526(3) . ?
C44 C45 1.527(3) . ?
C45 C46 1.382(3) . ?
C45 C50 1.391(3) . ?
C46 C47 1.392(3) . ?
C47 C48 1.378(4) . ?
C48 C49 1.381(4) . ?
C49 C50 1.396(3) . ?
C50 C51 1.469(3) . ?
C51 C52 1.388(3) . ?
C51 C56 1.393(3) . ?
C52 C53 1.380(4) . ?
C53 C54 1.380(4) . ?
C54 C55 1.397(4) . ?
C55 C56 1.379(3) . ?
C57 C58 1.380(3) . ?
C57 C62 1.398(2) . ?
C57 C69 1.528(2) . ?
C58 C59 1.393(3) . ?
C59 C60 1.387(3) . ?
C60 C61 1.387(3) . ?
C61 C62 1.392(3) . ?
C62 C63 1.467(3) . ?
C63 C64 1.388(3) . ?
C63 C68 1.399(2) . ?
C64 C65 1.385(3) . ?
C65 C66 1.385(3) . ?
C66 C67 1.391(3) . ?
C67 C68 1.383(3) . ?
C68 C69 1.528(3) . ?
C69 C70 1.488(2) . ?
C70 C71 1.186(2) . ?
C71 C72 1.479(2) . ?
C72 C84 1.522(3) . ?
C72 C73 1.525(3) . ?
C73 C74 1.377(3) . ?
C73 C78 1.396(3) . ?
C74 C75 1.390(3) . ?
C75 C76 1.382(3) . ?
C76 C77 1.385(3) . ?
C77 C78 1.392(3) . ?
C78 C79 1.470(3) . ?
C79 C80 1.388(3) . ?
C79 C84 1.397(3) . ?
C80 C81 1.388(3) . ?
C81 C82 1.380(4) . ?
C82 C83 1.394(3) . ?
C83 C84 1.378(3) . ?
C85 C86 1.399(4) . ?
C86 C87 1.490(3) . ?
C88 C89 1.501(3) . ?
C89 C90 1.524(4) . ?
C91 C92 1.505(3) . ?
C92 C93 1.498(3) . ?
C94 C95 1.504(3) . ?
C95 C96 1.521(3) . ?

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 121.16(19) . . ?
C2 C1 C13 128.38(18) . . ?
C6 C1 C13 110.45(17) . . ?
C1 C2 C3 118.7(2) . . ?
C4 C3 C2 120.5(2) . . ?
C5 C4 C3 121.0(2) . . ?
C4 C5 C6 119.2(2) . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C7 131.91(19) . . ?
C1 C6 C7 108.59(17) . . ?
C8 C7 C12 119.6(2) . . ?
C8 C7 C6 131.5(2) . . ?
C12 C7 C6 108.88(17) . . ?
C9 C8 C7 118.6(2) . . ?
C10 C9 C8 121.2(2) . . ?
C9 C10 C11 120.7(2) . . ?
C12 C11 C10 118.3(2) . . ?
C11 C12 C7 121.61(19) . . ?
C11 C12 C13 128.46(18) . . ?
C7 C12 C13 109.92(18) . . ?
O13 C13 C14 107.70(14) . . ?
O13 C13 C1 111.99(14) . . ?
C14 C13 C1 111.79(15) . . ?
O13 C13 C12 112.76(14) . . ?
C14 C13 C12 110.48(15) . . ?
C1 C13 C12 102.14(15) . . ?
C15 C14 C13 174.49(19) . . ?
C14 C15 C16 178.3(2) . . ?
O16 C16 C15 110.59(14) . . ?
O16 C16 C28 113.96(14) . . ?
C15 C16 C28 110.23(15) . . ?
O16 C16 C17 110.85(14) . . ?
C15 C16 C17 109.16(15) . . ?
C28 C16 C17 101.66(14) . . ?
C18 C17 C22 121.39(17) . . ?
C18 C17 C16 128.21(16) . . ?
C22 C17 C16 110.36(16) . . ?
C17 C18 C19 118.41(19) . . ?
C20 C19 C18 120.5(2) . . ?
C21 C20 C19 121.18(18) . . ?
C20 C21 C22 118.46(18) . . ?
C21 C22 C17 120.06(19) . . ?
C21 C22 C23 131.00(18) . . ?
C17 C22 C23 108.93(16) . . ?
C24 C23 C28 120.34(18) . . ?
C24 C23 C22 131.32(17) . . ?
C28 C23 C22 108.32(16) . . ?
C25 C24 C23 118.53(18) . . ?
C24 C25 C26 121.2(2) . . ?
C25 C26 C27 120.7(2) . . ?
C28 C27 C26 118.23(18) . . ?
C27 C28 C23 121.07(17) . . ?
C27 C28 C16 128.39(16) . . ?
C23 C28 C16 110.54(16) . . ?
C30 C29 C34 121.68(19) . . ?
C30 C29 C41 128.2(2) . . ?
C34 C29 C41 110.14(17) . . ?
C29 C30 C31 117.6(2) . . ?
C32 C31 C30 120.7(2) . . ?
C33 C32 C31 121.2(2) . . ?
C32 C33 C34 118.8(2) . . ?
C29 C34 C33 120.0(2) . . ?
C29 C34 C35 109.12(18) . . ?
C33 C34 C35 130.8(2) . . ?
C36 C35 C40 119.9(2) . . ?
C36 C35 C34 131.6(2) . . ?
C40 C35 C34 108.50(18) . . ?
C37 C36 C35 119.0(2) . . ?
C36 C37 C38 120.7(2) . . ?
C37 C38 C39 120.9(2) . . ?
C40 C39 C38 118.2(2) . . ?
C39 C40 C35 121.30(19) . . ?
C39 C40 C41 128.29(19) . . ?
C35 C40 C41 110.41(17) . . ?
O41 C41 C42 110.03(16) . . ?
O41 C41 C40 108.23(14) . . ?
C42 C41 C40 112.10(16) . . ?
O41 C41 C29 112.99(15) . . ?
C42 C41 C29 111.42(15) . . ?
C40 C41 C29 101.82(16) . . ?
C43 C42 C41 178.6(2) . . ?
C42 C43 C44 177.64(19) . . ?
O44 C44 C43 110.10(16) . . ?
O44 C44 C56 107.75(14) . . ?
C43 C44 C56 111.44(16) . . ?
O44 C44 C45 112.76(15) . . ?
C43 C44 C45 112.86(15) . . ?
C56 C44 C45 101.56(16) . . ?
C46 C45 C50 120.57(19) . . ?
C46 C45 C44 129.07(19) . . ?
C50 C45 C44 110.36(17) . . ?
C45 C46 C47 118.8(2) . . ?
C48 C47 C46 120.5(2) . . ?
C47 C48 C49 121.4(2) . . ?
C48 C49 C50 118.2(2) . . ?
C45 C50 C49 120.5(2) . . ?
C45 C50 C51 108.93(18) . . ?
C49 C50 C51 130.5(2) . . ?
C52 C51 C56 120.1(2) . . ?
C52 C51 C50 131.2(2) . . ?
C56 C51 C50 108.63(18) . . ?
C53 C52 C51 119.0(3) . . ?
C52 C53 C54 120.4(2) . . ?
C53 C54 C55 121.4(2) . . ?
C56 C55 C54 117.6(2) . . ?
C55 C56 C51 121.3(2) . . ?
C55 C56 C44 128.1(2) . . ?
C51 C56 C44 110.50(17) . . ?
C58 C57 C62 121.32(17) . . ?
C58 C57 C69 128.50(16) . . ?
C62 C57 C69 110.14(16) . . ?
C57 C58 C59 118.66(19) . . ?
C60 C59 C58 120.2(2) . . ?
C59 C60 C61 121.24(18) . . ?
C60 C61 C62 118.71(18) . . ?
C61 C62 C57 119.82(18) . . ?
C61 C62 C63 131.05(17) . . ?
C57 C62 C63 109.13(15) . . ?
C64 C63 C68 120.20(18) . . ?
C64 C63 C62 131.25(17) . . ?
C68 C63 C62 108.53(16) . . ?
C65 C64 C63 118.50(19) . . ?
C64 C65 C66 121.1(2) . . ?
C65 C66 C67 120.9(2) . . ?
C68 C67 C66 118.01(19) . . ?
C67 C68 C63 121.28(18) . . ?
C67 C68 C69 128.28(16) . . ?
C63 C68 C69 110.44(16) . . ?
O69 C69 C70 111.10(14) . . ?
O69 C69 C57 110.51(14) . . ?
C70 C69 C57 109.22(15) . . ?
O69 C69 C68 113.09(15) . . ?
C70 C69 C68 110.79(15) . . ?
C57 C69 C68 101.72(14) . . ?
C71 C70 C69 177.71(19) . . ?
C70 C71 C72 173.82(19) . . ?
O72 C72 C71 108.72(15) . . ?
O72 C72 C84 111.86(15) . . ?
C71 C72 C84 110.66(15) . . ?
O72 C72 C73 112.14(15) . . ?
C71 C72 C73 111.55(15) . . ?
C84 C72 C73 101.82(15) . . ?
C74 C73 C78 121.24(18) . . ?
C74 C73 C72 128.43(18) . . ?
C78 C73 C72 110.33(16) . . ?
C73 C74 C75 118.7(2) . . ?
C76 C75 C74 120.2(2) . . ?
C75 C76 C77 121.5(2) . . ?
C76 C77 C78 118.3(2) . . ?
C77 C78 C73 119.97(19) . . ?
C77 C78 C79 131.33(18) . . ?
C73 C78 C79 108.69(17) . . ?
C80 C79 C84 120.2(2) . . ?
C80 C79 C78 131.08(19) . . ?
C84 C79 C78 108.70(17) . . ?
C81 C80 C79 118.5(2) . . ?
C82 C81 C80 121.0(2) . . ?
C81 C82 C83 120.8(2) . . ?
C84 C83 C82 118.2(2) . . ?
C83 C84 C79 121.26(19) . . ?
C83 C84 C72 128.35(18) . . ?
C79 C84 C72 110.38(17) . . ?
C85 C86 O86 116.6(2) . . ?
C85 C86 C87 120.8(3) . . ?
O86 C86 C87 107.1(2) . . ?
O89 C89 C88 106.9(2) . . ?
O89 C89 C90 109.08(18) . . ?
C88 C89 C90 113.4(2) . . ?
O92 C92 C93 106.72(19) . . ?
O92 C92 C91 109.70(18) . . ?
C93 C92 C91 113.8(2) . . ?
O95 C95 C94 111.29(18) . . ?
O95 C95 C96 105.62(18) . . ?
C94 C95 C96 112.9(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
C6 C1 C2 C3 -0.4(3) . . . . ?
C13 C1 C2 C3 178.45(17) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C4 C5 C6 C7 -179.89(19) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C13 C1 C6 C5 -179.30(15) . . . . ?
C2 C1 C6 C7 -179.99(16) . . . . ?
C13 C1 C6 C7 0.99(18) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C1 C6 C7 C8 179.04(18) . . . . ?
C5 C6 C7 C12 179.98(18) . . . . ?
C1 C6 C7 C12 -0.35(19) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
C6 C7 C8 C9 -178.93(19) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C7 1.1(3) . . . . ?
C10 C11 C12 C13 179.56(16) . . . . ?
C8 C7 C12 C11 -1.2(3) . . . . ?
C6 C7 C12 C11 178.30(16) . . . . ?
C8 C7 C12 C13 -179.90(15) . . . . ?
C6 C7 C12 C13 -0.42(19) . . . . ?
C2 C1 C13 O13 -59.2(2) . . . . ?
C6 C1 C13 O13 119.73(16) . . . . ?
C2 C1 C13 C14 61.8(2) . . . . ?
C6 C1 C13 C14 -119.30(16) . . . . ?
C2 C1 C13 C12 179.89(17) . . . . ?
C6 C1 C13 C12 -1.18(17) . . . . ?
C11 C12 C13 O13 62.0(2) . . . . ?
C7 C12 C13 O13 -119.42(16) . . . . ?
C11 C12 C13 C14 -58.6(2) . . . . ?
C7 C12 C13 C14 120.01(16) . . . . ?
C11 C12 C13 C1 -177.66(17) . . . . ?
C7 C12 C13 C1 0.95(17) . . . . ?
O13 C13 C14 C15 -164(2) . . . . ?
C1 C13 C14 C15 72(2) . . . . ?
C12 C13 C14 C15 -41(2) . . . . ?
C13 C14 C15 C16 -17(9) . . . . ?
C14 C15 C16 O16 -179(100) . . . . ?
C14 C15 C16 C28 54(7) . . . . ?
C14 C15 C16 C17 -57(7) . . . . ?
O16 C16 C17 C18 56.6(2) . . . . ?
C15 C16 C17 C18 -65.4(2) . . . . ?
C28 C16 C17 C18 178.11(17) . . . . ?
O16 C16 C17 C22 -125.79(15) . . . . ?
C15 C16 C17 C22 112.15(17) . . . . ?
C28 C16 C17 C22 -4.31(18) . . . . ?
C22 C17 C18 C19 0.5(3) . . . . ?
C16 C17 C18 C19 177.83(17) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C17 -0.4(3) . . . . ?
C20 C21 C22 C23 178.57(18) . . . . ?
C18 C17 C22 C21 0.0(3) . . . . ?
C16 C17 C22 C21 -177.72(15) . . . . ?
C18 C17 C22 C23 -179.10(16) . . . . ?
C16 C17 C22 C23 3.13(19) . . . . ?
C21 C22 C23 C24 -1.5(3) . . . . ?
C17 C22 C23 C24 177.55(18) . . . . ?
C21 C22 C23 C28 -179.46(18) . . . . ?
C17 C22 C23 C28 -0.44(19) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
C22 C23 C24 C25 -177.10(18) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C26 C27 C28 C23 -0.3(3) . . . . ?
C26 C27 C28 C16 179.85(17) . . . . ?
C24 C23 C28 C27 -0.6(3) . . . . ?
C22 C23 C28 C27 177.67(16) . . . . ?
C24 C23 C28 C16 179.32(15) . . . . ?
C22 C23 C28 C16 -2.43(19) . . . . ?
O16 C16 C28 C27 -56.8(2) . . . . ?
C15 C16 C28 C27 68.3(2) . . . . ?
C17 C16 C28 C27 -176.07(17) . . . . ?
O16 C16 C28 C23 123.34(15) . . . . ?
C15 C16 C28 C23 -111.64(16) . . . . ?
C17 C16 C28 C23 4.04(18) . . . . ?
C34 C29 C30 C31 0.6(3) . . . . ?
C41 C29 C30 C31 -178.59(19) . . . . ?
C29 C30 C31 C32 -1.3(3) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C30 C29 C34 C33 0.5(3) . . . . ?
C41 C29 C34 C33 179.75(18) . . . . ?
C30 C29 C34 C35 -179.11(19) . . . . ?
C41 C29 C34 C35 0.2(2) . . . . ?
C32 C33 C34 C29 -0.7(3) . . . . ?
C32 C33 C34 C35 178.8(2) . . . . ?
C29 C34 C35 C36 -180.0(2) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C29 C34 C35 C40 0.5(2) . . . . ?
C33 C34 C35 C40 -179.1(2) . . . . ?
C40 C35 C36 C37 0.8(3) . . . . ?
C34 C35 C36 C37 -178.7(2) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C36 C37 C38 C39 -0.9(4) . . . . ?
C37 C38 C39 C40 0.9(3) . . . . ?
C38 C39 C40 C35 -0.1(3) . . . . ?
C38 C39 C40 C41 179.64(19) . . . . ?
C36 C35 C40 C39 -0.8(3) . . . . ?
C34 C35 C40 C39 178.85(18) . . . . ?
C36 C35 C40 C41 179.46(18) . . . . ?
C34 C35 C40 C41 -0.9(2) . . . . ?
C39 C40 C41 O41 -59.5(2) . . . . ?
C35 C40 C41 O41 120.24(17) . . . . ?
C39 C40 C41 C42 62.0(3) . . . . ?
C35 C40 C41 C42 -118.23(18) . . . . ?
C39 C40 C41 C29 -178.78(19) . . . . ?
C35 C40 C41 C29 1.0(2) . . . . ?
C30 C29 C41 O41 62.7(3) . . . . ?
C34 C29 C41 O41 -116.53(18) . . . . ?
C30 C29 C41 C42 -61.8(3) . . . . ?
C34 C29 C41 C42 118.99(19) . . . . ?
C30 C29 C41 C40 178.6(2) . . . . ?
C34 C29 C41 C40 -0.7(2) . . . . ?
O41 C41 C42 C43 -170(9) . . . . ?
C40 C41 C42 C43 69(9) . . . . ?
C29 C41 C42 C43 -44(9) . . . . ?
C41 C42 C43 C44 49(13) . . . . ?
C42 C43 C44 O44 -55(5) . . . . ?
C42 C43 C44 C56 65(5) . . . . ?
C42 C43 C44 C45 178(100) . . . . ?
O44 C44 C45 C46 -65.6(3) . . . . ?
C43 C44 C45 C46 59.9(3) . . . . ?
C56 C44 C45 C46 179.3(2) . . . . ?
O44 C44 C45 C50 113.77(18) . . . . ?
C43 C44 C45 C50 -120.68(18) . . . . ?
C56 C44 C45 C50 -1.3(2) . . . . ?
C50 C45 C46 C47 -0.4(3) . . . . ?
C44 C45 C46 C47 178.89(19) . . . . ?
C45 C46 C47 C48 0.3(3) . . . . ?
C46 C47 C48 C49 -0.4(4) . . . . ?
C47 C48 C49 C50 0.7(4) . . . . ?
C46 C45 C50 C49 0.7(3) . . . . ?
C44 C45 C50 C49 -178.75(18) . . . . ?
C46 C45 C50 C51 -179.43(18) . . . . ?
C44 C45 C50 C51 1.1(2) . . . . ?
C48 C49 C50 C45 -0.8(3) . . . . ?
C48 C49 C50 C51 179.4(2) . . . . ?
C45 C50 C51 C52 -179.1(2) . . . . ?
C49 C50 C51 C52 0.8(4) . . . . ?
C45 C50 C51 C56 -0.5(2) . . . . ?
C49 C50 C51 C56 179.4(2) . . . . ?
C56 C51 C52 C53 0.3(3) . . . . ?
C50 C51 C52 C53 178.7(2) . . . . ?
C51 C52 C53 C54 -1.7(4) . . . . ?
C52 C53 C54 C55 1.7(4) . . . . ?
C53 C54 C55 C56 -0.2(4) . . . . ?
C54 C55 C56 C51 -1.2(3) . . . . ?
C54 C55 C56 C44 -177.9(2) . . . . ?
C52 C51 C56 C55 1.2(3) . . . . ?
C50 C51 C56 C55 -177.60(18) . . . . ?
C52 C51 C56 C44 178.41(18) . . . . ?
C50 C51 C56 C44 -0.4(2) . . . . ?
O44 C44 C56 C55 59.3(3) . . . . ?
C43 C44 C56 C55 -61.6(3) . . . . ?
C45 C44 C56 C55 178.0(2) . . . . ?
O44 C44 C56 C51 -117.71(17) . . . . ?
C43 C44 C56 C51 121.40(18) . . . . ?
C45 C44 C56 C51 1.0(2) . . . . ?
C62 C57 C58 C59 -0.5(3) . . . . ?
C69 C57 C58 C59 -177.86(17) . . . . ?
C57 C58 C59 C60 0.4(3) . . . . ?
C58 C59 C60 C61 -0.1(3) . . . . ?
C59 C60 C61 C62 -0.2(3) . . . . ?
C60 C61 C62 C57 0.1(3) . . . . ?
C60 C61 C62 C63 -179.97(18) . . . . ?
C58 C57 C62 C61 0.2(3) . . . . ?
C69 C57 C62 C61 178.01(15) . . . . ?
C58 C57 C62 C63 -179.71(16) . . . . ?
C69 C57 C62 C63 -1.90(19) . . . . ?
C61 C62 C63 C64 2.8(3) . . . . ?
C57 C62 C63 C64 -177.28(19) . . . . ?
C61 C62 C63 C68 -178.93(18) . . . . ?
C57 C62 C63 C68 1.0(2) . . . . ?
C68 C63 C64 C65 -0.2(3) . . . . ?
C62 C63 C64 C65 177.83(19) . . . . ?
C63 C64 C65 C66 0.5(3) . . . . ?
C64 C65 C66 C67 -0.2(3) . . . . ?
C65 C66 C67 C68 -0.3(3) . . . . ?
C66 C67 C68 C63 0.6(3) . . . . ?
C66 C67 C68 C69 -178.39(18) . . . . ?
C64 C63 C68 C67 -0.3(3) . . . . ?
C62 C63 C68 C67 -178.79(16) . . . . ?
C64 C63 C68 C69 178.84(15) . . . . ?
C62 C63 C68 C69 0.36(19) . . . . ?
C58 C57 C69 O69 -60.1(2) . . . . ?
C62 C57 C69 O69 122.33(16) . . . . ?
C58 C57 C69 C70 62.5(2) . . . . ?
C62 C57 C69 C70 -115.16(17) . . . . ?
C58 C57 C69 C68 179.60(18) . . . . ?
C62 C57 C69 C68 1.99(18) . . . . ?
C67 C68 C69 O69 59.2(2) . . . . ?
C63 C68 C69 O69 -119.91(16) . . . . ?
C67 C68 C69 C70 -66.3(2) . . . . ?
C63 C68 C69 C70 114.61(17) . . . . ?
C67 C68 C69 C57 177.68(18) . . . . ?
C63 C68 C69 C57 -1.39(18) . . . . ?
O69 C69 C70 C71 168(5) . . . . ?
C57 C69 C70 C71 46(5) . . . . ?
C68 C69 C70 C71 -65(5) . . . . ?
C69 C70 C71 C72 16(7) . . . . ?
C70 C71 C72 O72 168.6(19) . . . . ?
C70 C71 C72 C84 45(2) . . . . ?
C70 C71 C72 C73 -67(2) . . . . ?
O72 C72 C73 C74 62.5(2) . . . . ?
C71 C72 C73 C74 -59.7(2) . . . . ?
C84 C72 C73 C74 -177.80(17) . . . . ?
O72 C72 C73 C78 -117.24(16) . . . . ?
C71 C72 C73 C78 120.54(17) . . . . ?
C84 C72 C73 C78 2.49(17) . . . . ?
C78 C73 C74 C75 1.4(3) . . . . ?
C72 C73 C74 C75 -178.26(18) . . . . ?
C73 C74 C75 C76 -0.3(3) . . . . ?
C74 C75 C76 C77 -0.9(3) . . . . ?
C75 C76 C77 C78 1.0(3) . . . . ?
C76 C77 C78 C73 0.1(3) . . . . ?
C76 C77 C78 C79 -179.36(18) . . . . ?
C74 C73 C78 C77 -1.3(3) . . . . ?
C72 C73 C78 C77 178.42(15) . . . . ?
C74 C73 C78 C79 178.25(16) . . . . ?
C72 C73 C78 C79 -2.02(18) . . . . ?
C77 C78 C79 C80 1.4(3) . . . . ?
C73 C78 C79 C80 -178.07(18) . . . . ?
C77 C78 C79 C84 -179.90(18) . . . . ?
C73 C78 C79 C84 0.61(19) . . . . ?
C84 C79 C80 C81 0.9(3) . . . . ?
C78 C79 C80 C81 179.48(19) . . . . ?
C79 C80 C81 C82 -0.9(3) . . . . ?
C80 C81 C82 C83 -0.1(3) . . . . ?
C81 C82 C83 C84 1.0(3) . . . . ?
C82 C83 C84 C79 -0.9(3) . . . . ?
C82 C83 C84 C72 179.18(17) . . . . ?
C80 C79 C84 C83 0.0(3) . . . . ?
C78 C79 C84 C83 -178.88(16) . . . . ?
C80 C79 C84 C72 179.89(15) . . . . ?
C78 C79 C84 C72 1.05(19) . . . . ?
O72 C72 C84 C83 -62.3(2) . . . . ?
C71 C72 C84 C83 59.1(2) . . . . ?
C73 C72 C84 C83 177.80(17) . . . . ?
O72 C72 C84 C79 117.82(16) . . . . ?
C71 C72 C84 C79 -120.80(16) . . . . ?
C73 C72 C84 C79 -2.11(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_structure2
_database_code_depnum_ccdc_archive 'CCDC 1558130'
_audit_update_record             
;
2017-06-23 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) bis (tert-butanol) Clathrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 O2, 2( C4 H10 O1)'
_chemical_formula_sum            'C36 H38 O4'
_chemical_formula_weight         534.66

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.5974(17)
_cell_length_b                   9.1212(18)
_cell_length_c                   11.602(2)
_cell_angle_alpha                92.96(3)
_cell_angle_beta                 102.02(3)
_cell_angle_gamma                117.04(3)
_cell_volume                     781.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    12457
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      27.95

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             286
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9543
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 Absorption corrections were made using the program SADABS 
(Sheldrick, 1996) 
;

_diffrn_ambient_temperature      153(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 Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12457
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         27.95
_reflns_number_total             3722
_reflns_number_gt                3214
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0724P)²+0.2331P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3722
_refine_ls_number_parameters     192
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O13 O 0.41951(12) 0.16138(10) 0.45177(8) 0.0313(2) Uani 1 1 d D . .
O16 O 0.64821(14) 0.13857(11) 0.64853(9) 0.0427(3) Uani 1 1 d DU . .
H13 H 0.375(2) 0.0567(13) 0.3990(13) 0.053(5) Uiso 1 1 d D . .
H16 H 0.574(2) 0.164(3) 0.5875(14) 0.073(6) Uiso 1 1 d D . .
C1 C 0.16297(15) 0.20421(13) 0.35338(10) 0.0241(2) Uani 1 1 d . . .
C14 C 0.46282(15) 0.43372(14) 0.46827(10) 0.0243(2) Uani 1 1 d . . .
C6 C 0.09873(15) 0.18227(13) 0.22931(10) 0.0254(2) Uani 1 1 d . . .
C13 C 0.36791(15) 0.26980(13) 0.38875(10) 0.0230(2) Uani 1 1 d . . .
C7 C 0.25213(16) 0.23075(14) 0.17583(10) 0.0257(2) Uani 1 1 d . . .
C12 C 0.41064(15) 0.28337(13) 0.26724(10) 0.0245(2) Uani 1 1 d . . .
C2 C 0.04753(18) 0.16830(16) 0.42677(13) 0.0340(3) Uani 1 1 d . . .
H2 H 0.0923 0.1850 0.5111 0.041 Uiso 1 1 calc R . .
C5 C -0.08532(17) 0.12235(16) 0.17743(13) 0.0356(3) Uani 1 1 d . . .
H5 H -0.1302 0.1080 0.0933 0.043 Uiso 1 1 calc R . .
C11 C 0.57579(18) 0.33571(17) 0.24230(13) 0.0370(3) Uani 1 1 d . . .
H11 H 0.6828 0.3713 0.3047 0.044 Uiso 1 1 calc R . .
C4 C -0.20130(18) 0.08425(18) 0.25159(16) 0.0441(4) Uani 1 1 d . . .
H4 H -0.3271 0.0419 0.2175 0.053 Uiso 1 1 calc R . .
C8 C 0.2596(2) 0.23075(18) 0.05730(11) 0.0372(3) Uani 1 1 d . . .
H8 H 0.1529 0.1951 -0.0053 0.045 Uiso 1 1 calc R . .
C16 C 0.7961(2) 0.28788(16) 0.72417(12) 0.0387(3) Uani 1 1 d U . .
C15 C 0.8904(2) 0.41439(19) 0.64893(16) 0.0466(4) Uani 1 1 d U . .
H15A H 0.9424 0.3684 0.5993 0.070 Uiso 1 1 calc R . .
H15B H 0.9870 0.5170 0.7014 0.070 Uiso 1 1 calc R . .
H15C H 0.8028 0.4395 0.5975 0.070 Uiso 1 1 calc R . .
C3 C -0.13685(19) 0.10678(18) 0.37412(16) 0.0436(4) Uani 1 1 d . . .
H3 H -0.2187 0.0802 0.4231 0.052 Uiso 1 1 calc R . .
C10 C 0.5821(2) 0.3351(2) 0.12313(15) 0.0478(4) Uani 1 1 d . . .
H10 H 0.6946 0.3703 0.1040 0.057 Uiso 1 1 calc R . .
C9 C 0.4257(2) 0.2837(2) 0.03231(13) 0.0473(4) Uani 1 1 d . . .
H9 H 0.4326 0.2849 -0.0483 0.057 Uiso 1 1 calc R . .
C17 C 0.9246(3) 0.2309(2) 0.7930(2) 0.0836(8) Uani 1 1 d U . .
H17A H 0.8627 0.1495 0.8415 0.125 Uiso 1 1 calc R . .
H17B H 1.0309 0.3275 0.8452 0.125 Uiso 1 1 calc R . .
H17C H 0.9629 0.1792 0.7364 0.125 Uiso 1 1 calc R . .
C18 C 0.7210(4) 0.3577(2) 0.8038(2) 0.0724(6) Uani 1 1 d U . .
H18A H 0.6305 0.3817 0.7548 0.109 Uiso 1 1 calc R . .
H18B H 0.8190 0.4609 0.8549 0.109 Uiso 1 1 calc R . .
H18C H 0.6643 0.2762 0.8538 0.109 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O13 C13 1.4310(13) . ?
O16 C16 1.4418(17) . ?
C1 C2 1.3794(18) . ?
C1 C6 1.3985(16) . ?
C1 C13 1.5316(16) . ?
C14 C14 1.192(2) 2_666 ?
C14 C13 1.4789(16) . ?
C6 C5 1.3957(17) . ?
C6 C7 1.4693(18) . ?
C13 C12 1.5265(16) . ?
C7 C8 1.3901(18) . ?
C7 C12 1.4010(16) . ?
C12 C11 1.3773(18) . ?
C2 C3 1.398(2) . ?
C5 C4 1.389(2) . ?
C11 C10 1.395(2) . ?
C4 C3 1.381(2) . ?
C8 C9 1.384(2) . ?
C16 C18 1.496(3) . ?
C16 C15 1.517(2) . ?
C16 C17 1.525(2) . ?
C10 C9 1.387(2) . ?

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 121.21(12) . . ?
C2 C1 C13 128.33(11) . . ?
C6 C1 C13 110.46(11) . . ?
C14 C14 C13 179.01(16) 2_666 . ?
C5 C6 C1 120.07(12) . . ?
C5 C6 C7 131.26(11) . . ?
C1 C6 C7 108.67(10) . . ?
O13 C13 C14 106.35(9) . . ?
O13 C13 C12 112.97(9) . . ?
C14 C13 C12 111.83(10) . . ?
O13 C13 C1 112.92(9) . . ?
C14 C13 C1 111.30(10) . . ?
C12 C13 C1 101.61(9) . . ?
C8 C7 C12 120.02(12) . . ?
C8 C7 C6 131.11(12) . . ?
C12 C7 C6 108.87(10) . . ?
C11 C12 C7 121.26(12) . . ?
C11 C12 C13 128.36(11) . . ?
C7 C12 C13 110.38(10) . . ?
C1 C2 C3 118.40(13) . . ?
C4 C5 C6 118.48(13) . . ?
C12 C11 C10 118.36(13) . . ?
C3 C4 C5 121.15(13) . . ?
C9 C8 C7 118.70(13) . . ?
O16 C16 C18 108.05(15) . . ?
O16 C16 C15 110.33(12) . . ?
C18 C16 C15 110.42(13) . . ?
O16 C16 C17 104.98(11) . . ?
C18 C16 C17 112.86(18) . . ?
C15 C16 C17 110.05(16) . . ?
C4 C3 C2 120.68(14) . . ?
C9 C10 C11 120.63(14) . . ?
C8 C9 C10 121.04(14) . . ?

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
C2 C1 C6 C5 -0.28(17) . . . . ?
C13 C1 C6 C5 179.67(10) . . . . ?
C2 C1 C6 C7 179.91(10) . . . . ?
C13 C1 C6 C7 -0.13(12) . . . . ?
C14 C14 C13 O13 -147(10) 2_666 . . . ?
C14 C14 C13 C12 90(10) 2_666 . . . ?
C14 C14 C13 C1 -23(10) 2_666 . . . ?
C2 C1 C13 O13 59.17(15) . . . . ?
C6 C1 C13 O13 -120.79(10) . . . . ?
C2 C1 C13 C14 -60.36(15) . . . . ?
C6 C1 C13 C14 119.69(11) . . . . ?
C2 C1 C13 C12 -179.54(11) . . . . ?
C6 C1 C13 C12 0.51(11) . . . . ?
C5 C6 C7 C8 -0.3(2) . . . . ?
C1 C6 C7 C8 179.47(12) . . . . ?
C5 C6 C7 C12 179.88(12) . . . . ?
C1 C6 C7 C12 -0.35(13) . . . . ?
C8 C7 C12 C11 -0.03(18) . . . . ?
C6 C7 C12 C11 179.81(11) . . . . ?
C8 C7 C12 C13 -179.15(10) . . . . ?
C6 C7 C12 C13 0.69(12) . . . . ?
O13 C13 C12 C11 -58.51(16) . . . . ?
C14 C13 C12 C11 61.42(16) . . . . ?
C1 C13 C12 C11 -179.77(12) . . . . ?
O13 C13 C12 C7 120.53(10) . . . . ?
C14 C13 C12 C7 -119.53(11) . . . . ?
C1 C13 C12 C7 -0.72(11) . . . . ?
C6 C1 C2 C3 0.91(18) . . . . ?
C13 C1 C2 C3 -179.04(11) . . . . ?
C1 C6 C5 C4 -0.59(18) . . . . ?
C7 C6 C5 C4 179.17(12) . . . . ?
C7 C12 C11 C10 -0.1(2) . . . . ?
C13 C12 C11 C10 178.90(12) . . . . ?
C6 C5 C4 C3 0.8(2) . . . . ?
C12 C7 C8 C9 -0.12(19) . . . . ?
C6 C7 C8 C9 -179.92(12) . . . . ?
C5 C4 C3 C2 -0.2(2) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C12 C11 C10 C9 0.3(2) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C11 C10 C9 C8 -0.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.95
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.041
