#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180381 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7205004
loop_
_publ_author_name
'Barbour, Leonard J.'
'Caira, Mino R.'
'le Roex, Tanya'
'Nassimbeni, Luigi R.'
_publ_section_title
;
 Inclusion compounds with mixed guests: controlled stoichiometries and
 kinetics of enclathration
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1973
_journal_paper_doi               10.1039/b110987c
_journal_year                    2002
_chemical_formula_moiety         'C34 H36 O2'
_chemical_formula_sum            'C34 H36 O2'
_chemical_formula_weight         476.63
_chemical_melting_point          276.0(10)
_chemical_name_common            none
_chemical_name_systematic
; 
trans-9,10-dihydroxy-9,10-bis(p-tert-butylphenyl)-9,10-dihydroanthracene  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   16.6711(3)
_cell_length_b                   10.6712(2)
_cell_length_c                   24.3875(5)
_cell_measurement_reflns_used    8950
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      0.21
_cell_volume                     4252.43(14)
_computing_cell_refinement       'Collect (Nonius, 2000)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'Collect (Nonius, 2000)'
_computing_molecular_graphics
'XSEED, a graphical interface to SHELX (1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Combination of phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8950
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'clear plates'
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8950
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.429
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1116P)²+4.2461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2214
_reflns_number_gt                6522
_reflns_number_total             8950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110987c.txt
_cod_data_source_block           c:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '275-277' was changed to '276.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7205004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1 O 0.08349(13) 0.48258(18) 0.10122(7) 0.0409(5) Uani 1 1 d . . .
H1 H 0.0930 0.5475 0.1209 0.049 Uiso 1 1 calc R . .
C1 C 0.07934(16) 0.5142(2) 0.04342(10) 0.0306(5) Uani 1 1 d . . .
C2 C 0.01886(16) 0.6211(2) 0.02627(10) 0.0301(5) Uani 1 1 d . . .
C3 C 0.03893(18) 0.7394(2) 0.05056(11) 0.0360(6) Uani 1 1 d . . .
H3 H 0.0887 0.7494 0.0770 0.043 Uiso 1 1 calc R . .
C4 C -0.01207(19) 0.8411(3) 0.03685(12) 0.0406(7) Uani 1 1 d . . .
H4 H 0.0023 0.9201 0.0539 0.049 Uiso 1 1 calc R . .
C5 C -0.08436(19) 0.8272(3) -0.00191(12) 0.0407(7) Uani 1 1 d . . .
H5 H -0.1196 0.8970 -0.0118 0.049 Uiso 1 1 calc R . .
C6 C -0.10521(18) 0.7118(3) -0.02608(11) 0.0377(6) Uani 1 1 d . . .
H6 H -0.1552 0.7029 -0.0524 0.045 Uiso 1 1 calc R . .
C7 C -0.05395(16) 0.6077(2) -0.01256(10) 0.0312(5) Uani 1 1 d . . .
C11 C 0.16300(16) 0.5573(2) 0.03315(10) 0.0318(5) Uani 1 1 d . . .
C12 C 0.17081(15) 0.5904(2) -0.02052(10) 0.0304(5) Uani 1 1 d . . .
H12 H 0.1262 0.5769 -0.0508 0.036 Uiso 1 1 calc R . .
C13 C 0.24220(16) 0.6425(3) -0.03077(11) 0.0354(6) Uani 1 1 d . . .
H13 H 0.2450 0.6663 -0.0679 0.042 Uiso 1 1 calc R . .
C14 C 0.31003(17) 0.6610(3) 0.01178(13) 0.0455(7) Uani 1 1 d . . .
C15 C 0.3024(2) 0.6226(4) 0.06480(14) 0.0655(10) Uani 1 1 d . . .
H15 H 0.3480 0.6308 0.0948 0.079 Uiso 1 1 calc R . .
C16 C 0.2305(2) 0.5730(4) 0.07539(12) 0.0574(9) Uani 1 1 d . . .
H16 H 0.2276 0.5492 0.1125 0.069 Uiso 1 1 calc R . .
C17 C 0.3875(2) 0.7234(4) -0.00065(17) 0.0680(11) Uani 1 1 d . . .
C18 C 0.4176(3) 0.6507(7) -0.0462(2) 0.113(2) Uani 1 1 d . . .
H18A H 0.4231 0.5619 -0.0359 0.169 Uiso 1 1 calc R . .
H18B H 0.4708 0.6837 -0.0506 0.169 Uiso 1 1 calc R . .
H18C H 0.3781 0.6596 -0.0816 0.169 Uiso 1 1 calc R . .
C19 C 0.3660(4) 0.8550(6) -0.0203(5) 0.180(4) Uani 1 1 d . . .
H19A H 0.3173 0.8536 -0.0503 0.270 Uiso 1 1 calc R . .
H19B H 0.4119 0.8919 -0.0343 0.270 Uiso 1 1 calc R . .
H19C H 0.3548 0.9052 0.0110 0.270 Uiso 1 1 calc R . .
C20 C 0.4562(3) 0.7246(8) 0.0485(2) 0.124(2) Uani 1 1 d . . .
H20A H 0.4400 0.7718 0.0790 0.186 Uiso 1 1 calc R . .
H20B H 0.5040 0.7646 0.0381 0.186 Uiso 1 1 calc R . .
H20C H 0.4699 0.6384 0.0607 0.186 Uiso 1 1 calc R . .
O21 O 0.12736(10) 0.61680(15) 0.20214(7) 0.0280(4) Uani 1 1 d . . .
H21 H 0.0867 0.5890 0.2139 0.034 Uiso 1 1 calc R . .
C21 C 0.17184(13) 0.7035(2) 0.24257(9) 0.0232(5) Uani 1 1 d . . .
C22 C 0.13706(13) 0.6999(2) 0.29598(9) 0.0227(5) Uani 1 1 d . . .
C23 C 0.16165(14) 0.6038(2) 0.33465(10) 0.0270(5) Uani 1 1 d . . .
H23 H 0.2005 0.5439 0.3276 0.032 Uiso 1 1 calc R . .
C24 C 0.13042(15) 0.5947(2) 0.38288(10) 0.0307(5) Uani 1 1 d . . .
H24 H 0.1465 0.5274 0.4082 0.037 Uiso 1 1 calc R . .
C25 C 0.07548(15) 0.6840(2) 0.39428(10) 0.0303(5) Uani 1 1 d . . .
H25 H 0.0553 0.6796 0.4280 0.036 Uiso 1 1 calc R . .
C26 C 0.05017(14) 0.7797(2) 0.35633(10) 0.0271(5) Uani 1 1 d . . .
H26 H 0.0125 0.8406 0.3642 0.032 Uiso 1 1 calc R . .
C27 C 0.07964(13) 0.7874(2) 0.30635(9) 0.0228(5) Uani 1 1 d . . .
O28 O 0.02118(10) 0.99650(15) 0.28939(7) 0.0288(4) Uani 1 1 d . . .
H28 H 0.0636 1.0367 0.3035 0.035 Uiso 1 1 calc R . .
C28 C 0.04379(13) 0.8847(2) 0.26258(9) 0.0232(5) Uani 1 1 d . . .
C29 C 0.10232(13) 0.9170(2) 0.22413(10) 0.0241(5) Uani 1 1 d . . .
C30 C 0.09146(15) 1.0297(2) 0.19484(11) 0.0309(5) Uani 1 1 d . . .
H30 H 0.0505 1.0867 0.2012 0.037 Uiso 1 1 calc R . .
C31 C 0.13951(17) 1.0596(3) 0.15672(12) 0.0390(6) Uani 1 1 d . . .
H31 H 0.1319 1.1370 0.1372 0.047 Uiso 1 1 calc R . .
C32 C 0.19878(17) 0.9763(3) 0.14700(12) 0.0384(6) Uani 1 1 d . . .
H32 H 0.2314 0.9959 0.1203 0.046 Uiso 1 1 calc R . .
C33 C 0.21050(15) 0.8644(2) 0.17612(11) 0.0317(5) Uani 1 1 d . . .
H33 H 0.2518 0.8082 0.1697 0.038 Uiso 1 1 calc R . .
C34 C 0.16228(13) 0.8330(2) 0.21502(9) 0.0240(5) Uani 1 1 d . . .
C35 C 0.26215(14) 0.6664(2) 0.25563(10) 0.0264(5) Uani 1 1 d . . .
C36 C 0.29153(16) 0.5599(2) 0.23360(11) 0.0339(6) Uani 1 1 d . . .
H36 H 0.2550 0.5067 0.2092 0.041 Uiso 1 1 calc R . .
C37 C 0.37469(18) 0.5308(3) 0.24717(13) 0.0448(7) Uani 1 1 d . . .
H37 H 0.3935 0.4577 0.2314 0.054 Uiso 1 1 calc R . .
C38 C 0.43145(16) 0.6045(3) 0.28291(14) 0.0468(7) Uani 1 1 d D . .
C39 C 0.40019(17) 0.7108(3) 0.30454(14) 0.0461(7) Uani 1 1 d . . .
H39 H 0.4364 0.7640 0.3292 0.055 Uiso 1 1 calc R . .
C40 C 0.31782(15) 0.7411(3) 0.29112(13) 0.0377(6) Uani 1 1 d . . .
H40 H 0.2990 0.8146 0.3065 0.045 Uiso 1 1 calc R . .
C41 C 0.52142(19) 0.5695(3) 0.29793(18) 0.0683(11) Uani 1 1 d D . .
C42 C 0.5297(5) 0.4381(7) 0.3223(4) 0.0970(13) Uiso 0.603(5) 1 d PD . .
C43 C 0.5738(5) 0.6687(8) 0.3277(4) 0.0970(13) Uiso 0.603(5) 1 d PD . .
C44 C 0.5489(5) 0.5482(9) 0.2404(3) 0.0970(13) Uiso 0.603(5) 1 d PD . .
C48 C -0.03745(13) 0.8347(2) 0.22873(9) 0.0233(5) Uani 1 1 d . . .
C49 C -0.10641(14) 0.8289(2) 0.25302(10) 0.0269(5) Uani 1 1 d . . .
H49 H -0.1025 0.8540 0.2908 0.032 Uiso 1 1 calc R . .
C50 C -0.18010(15) 0.7872(2) 0.22261(11) 0.0301(5) Uani 1 1 d . . .
H50 H -0.2261 0.7840 0.2401 0.036 Uiso 1 1 calc R . .
C51 C -0.18949(14) 0.7495(2) 0.16682(11) 0.0298(5) Uani 1 1 d . . .
C52 C -0.11992(15) 0.7522(2) 0.14348(10) 0.0291(5) Uani 1 1 d . . .
H52 H -0.1234 0.7248 0.1060 0.035 Uiso 1 1 calc R . .
C53 C -0.04536(14) 0.7942(2) 0.17385(10) 0.0269(5) Uani 1 1 d . . .
H53 H 0.0011 0.7951 0.1567 0.032 Uiso 1 1 calc R . .
C54 C -0.27301(16) 0.7063(3) 0.13455(13) 0.0430(7) Uani 1 1 d . . .
C55 C -0.2761(2) 0.6999(4) 0.07146(14) 0.0556(8) Uani 1 1 d . . .
H55A H -0.2662 0.7835 0.0575 0.083 Uiso 1 1 calc R . .
H55B H -0.3301 0.6701 0.0525 0.083 Uiso 1 1 calc R . .
H55C H -0.2339 0.6420 0.0640 0.083 Uiso 1 1 calc R . .
C56 C -0.3400(2) 0.7950(5) 0.14527(19) 0.0775(13) Uani 1 1 d . . .
H56A H -0.3386 0.8001 0.1856 0.116 Uiso 1 1 calc R . .
H56B H -0.3935 0.7635 0.1262 0.116 Uiso 1 1 calc R . .
H56C H -0.3309 0.8785 0.1309 0.116 Uiso 1 1 calc R . .
C57 C -0.2877(3) 0.5729(4) 0.15548(18) 0.0756(12) Uani 1 1 d . . .
H57A H -0.2446 0.5167 0.1482 0.113 Uiso 1 1 calc R . .
H57B H -0.3411 0.5422 0.1357 0.113 Uiso 1 1 calc R . .
H57C H -0.2869 0.5755 0.1958 0.113 Uiso 1 1 calc R . .
C45 C 0.5417(7) 0.5584(13) 0.3636(3) 0.0970(13) Uiso 0.397(5) 1 d PD . .
C46 C 0.5752(6) 0.6762(11) 0.2906(7) 0.0970(13) Uiso 0.397(5) 1 d PD . .
C47 C 0.5407(7) 0.4405(9) 0.2850(6) 0.0970(13) Uiso 0.397(5) 1 d PD . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C7 103.86(19) . 3_565 ?
O1 C1 C2 110.18(19) . . ?
C7 C1 C2 113.6(2) 3_565 . ?
O1 C1 C11 111.2(2) . . ?
C7 C1 C11 110.4(2) 3_565 . ?
C2 C1 C11 107.7(2) . . ?
C7 C2 C3 118.8(2) . . ?
C7 C2 C1 123.3(2) . . ?
C3 C2 C1 117.8(2) . . ?
C4 C3 C2 121.4(3) . . ?
C3 C4 C5 119.6(3) . . ?
C6 C5 C4 119.9(3) . . ?
C5 C6 C7 121.1(3) . . ?
C2 C7 C6 119.2(2) . . ?
C2 C7 C1 123.0(2) . 3_565 ?
C6 C7 C1 117.7(2) . 3_565 ?
C16 C11 C12 117.4(2) . . ?
C16 C11 C1 123.3(2) . . ?
C12 C11 C1 119.2(2) . . ?
C13 C12 C11 121.3(2) . . ?
C12 C13 C14 121.7(3) . . ?
C15 C14 C13 116.3(3) . . ?
C15 C14 C17 123.3(3) . . ?
C13 C14 C17 120.4(3) . . ?
C16 C15 C14 122.1(3) . . ?
C11 C16 C15 121.2(3) . . ?
C20 C17 C19 110.2(5) . . ?
C20 C17 C18 106.3(4) . . ?
C19 C17 C18 109.6(6) . . ?
C20 C17 C14 112.9(4) . . ?
C19 C17 C14 108.2(4) . . ?
C18 C17 C14 109.6(3) . . ?
O21 C21 C22 109.60(17) . . ?
O21 C21 C35 109.12(18) . . ?
C22 C21 C35 109.91(18) . . ?
O21 C21 C34 106.48(17) . . ?
C22 C21 C34 111.88(18) . . ?
C35 C21 C34 109.76(18) . . ?
C27 C22 C23 119.2(2) . . ?
C27 C22 C21 121.8(2) . . ?
C23 C22 C21 118.91(19) . . ?
C24 C23 C22 121.1(2) . . ?
C23 C24 C25 119.8(2) . . ?
C26 C25 C24 119.8(2) . . ?
C25 C26 C27 120.7(2) . . ?
C22 C27 C26 119.2(2) . . ?
C22 C27 C28 121.11(19) . . ?
C26 C27 C28 119.5(2) . . ?
O28 C28 C29 110.40(18) . . ?
O28 C28 C27 110.28(18) . . ?
C29 C28 C27 112.08(18) . . ?
O28 C28 C48 104.38(17) . . ?
C29 C28 C48 110.66(18) . . ?
C27 C28 C48 108.77(18) . . ?
C30 C29 C34 119.9(2) . . ?
C30 C29 C28 118.6(2) . . ?
C34 C29 C28 121.4(2) . . ?
C31 C30 C29 120.8(2) . . ?
C30 C31 C32 119.8(2) . . ?
C33 C32 C31 120.0(2) . . ?
C32 C33 C34 120.9(2) . . ?
C29 C34 C33 118.7(2) . . ?
C29 C34 C21 121.8(2) . . ?
C33 C34 C21 119.3(2) . . ?
C36 C35 C40 117.9(2) . . ?
C36 C35 C21 122.7(2) . . ?
C40 C35 C21 119.4(2) . . ?
C35 C36 C37 120.1(3) . . ?
C38 C37 C36 122.8(3) . . ?
C37 C38 C39 115.9(2) . . ?
C37 C38 C41 121.8(3) . . ?
C39 C38 C41 122.3(3) . . ?
C40 C39 C38 121.8(3) . . ?
C39 C40 C35 121.5(3) . . ?
C47 C41 C43 130.5(6) . . ?
C47 C41 C46 122.2(8) . . ?
C43 C41 C46 36.1(6) . . ?
C47 C41 C42 37.7(6) . . ?
C43 C41 C42 118.2(6) . . ?
C46 C41 C42 138.3(6) . . ?
C47 C41 C38 115.4(5) . . ?
C43 C41 C38 113.8(4) . . ?
C46 C41 C38 111.9(5) . . ?
C42 C41 C38 109.3(4) . . ?
C47 C41 C45 97.9(8) . . ?
C43 C41 C45 64.2(7) . . ?
C46 C41 C45 99.7(8) . . ?
C42 C41 C45 63.1(6) . . ?
C38 C41 C45 105.5(5) . . ?
C47 C41 C44 63.7(7) . . ?
C43 C41 C44 107.1(6) . . ?
C46 C41 C44 73.4(7) . . ?
C42 C41 C44 101.3(6) . . ?
C38 C41 C44 105.5(4) . . ?
C45 C41 C44 148.5(6) . . ?
C47 C42 C41 68.0(6) . . ?
C47 C42 C45 122.9(10) . . ?
C41 C42 C45 60.2(4) . . ?
C46 C43 C41 72.8(7) . . ?
C46 C43 C45 132.5(10) . . ?
C41 C43 C45 61.0(5) . . ?
C47 C44 C41 54.7(4) . . ?
C47 C44 C46 97.1(7) . . ?
C41 C44 C46 51.0(4) . . ?
C53 C48 C49 117.8(2) . . ?
C53 C48 C28 122.1(2) . . ?
C49 C48 C28 120.0(2) . . ?
C50 C49 C48 120.5(2) . . ?
C49 C50 C51 122.2(2) . . ?
C52 C51 C50 116.8(2) . . ?
C52 C51 C54 123.0(2) . . ?
C50 C51 C54 120.2(2) . . ?
C51 C52 C53 121.3(2) . . ?
C48 C53 C52 121.3(2) . . ?
C56 C54 C51 110.3(2) . . ?
C56 C54 C55 108.7(3) . . ?
C51 C54 C55 112.1(2) . . ?
C56 C54 C57 110.2(3) . . ?
C51 C54 C57 107.2(3) . . ?
C55 C54 C57 108.4(3) . . ?
C41 C45 C42 56.7(4) . . ?
C41 C45 C43 54.8(4) . . ?
C42 C45 C43 104.7(7) . . ?
C43 C46 C41 71.2(7) . . ?
C43 C46 C44 123.2(10) . . ?
C41 C46 C44 55.7(5) . . ?
C42 C47 C41 74.3(7) . . ?
C42 C47 C44 135.7(9) . . ?
C41 C47 C44 61.6(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.438(3) . ?
C1 C7 1.520(3) 3_565 ?
C1 C2 1.526(4) . ?
C1 C11 1.536(4) . ?
C2 C7 1.391(4) . ?
C2 C3 1.406(4) . ?
C3 C4 1.378(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.379(4) . ?
C6 C7 1.401(4) . ?
C7 C1 1.520(3) 3_565 ?
C11 C16 1.377(4) . ?
C11 C12 1.386(3) . ?
C12 C13 1.381(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.386(5) . ?
C14 C17 1.535(4) . ?
C15 C16 1.380(5) . ?
C17 C20 1.485(6) . ?
C17 C19 1.503(8) . ?
C17 C18 1.520(6) . ?
O21 C21 1.445(3) . ?
C21 C22 1.528(3) . ?
C21 C35 1.528(3) . ?
C21 C34 1.531(3) . ?
C22 C27 1.396(3) . ?
C22 C23 1.398(3) . ?
C23 C24 1.381(3) . ?
C24 C25 1.388(4) . ?
C25 C26 1.386(3) . ?
C26 C27 1.404(3) . ?
C27 C28 1.524(3) . ?
O28 C28 1.446(3) . ?
C28 C29 1.521(3) . ?
C28 C48 1.535(3) . ?
C29 C30 1.392(3) . ?
C29 C34 1.393(3) . ?
C30 C31 1.379(4) . ?
C31 C32 1.384(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.400(3) . ?
C35 C36 1.387(3) . ?
C35 C40 1.388(4) . ?
C36 C37 1.395(4) . ?
C37 C38 1.395(5) . ?
C38 C39 1.395(4) . ?
C38 C41 1.518(4) . ?
C39 C40 1.385(4) . ?
C41 C47 1.462(8) . ?
C41 C43 1.469(7) . ?
C41 C46 1.483(8) . ?
C41 C42 1.518(7) . ?
C41 C45 1.574(8) . ?
C41 C44 1.576(7) . ?
C42 C47 0.964(14) . ?
C42 C45 1.619(15) . ?
C43 C46 0.914(14) . ?
C43 C45 1.620(16) . ?
C44 C47 1.606(16) . ?
C44 C46 1.829(16) . ?
C48 C53 1.388(3) . ?
C48 C49 1.395(3) . ?
C49 C50 1.377(3) . ?
C50 C51 1.398(4) . ?
C51 C52 1.390(3) . ?
C51 C54 1.529(3) . ?
C52 C53 1.389(3) . ?
C54 C56 1.526(5) . ?
C54 C55 1.531(5) . ?
C54 C57 1.547(5) . ?
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
O1 H1 O21 0.84 2.09 2.816(2) 145.1 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -114.0(2) . . . . ?
C7 C1 C2 C7 2.0(3) 3_565 . . . ?
C11 C1 C2 C7 124.6(2) . . . . ?
O1 C1 C2 C3 66.9(3) . . . . ?
C7 C1 C2 C3 -177.0(2) 3_565 . . . ?
C11 C1 C2 C3 -54.5(3) . . . . ?
C7 C2 C3 C4 0.3(4) . . . . ?
C1 C2 C3 C4 179.3(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C3 C2 C7 C6 -0.3(3) . . . . ?
C1 C2 C7 C6 -179.3(2) . . . . ?
C3 C2 C7 C1 176.8(2) . . . 3_565 ?
C1 C2 C7 C1 -2.2(4) . . . 3_565 ?
C5 C6 C7 C2 0.5(4) . . . . ?
C5 C6 C7 C1 -176.8(2) . . . 3_565 ?
O1 C1 C11 C16 -5.1(4) . . . . ?
C7 C1 C11 C16 -119.8(3) 3_565 . . . ?
C2 C1 C11 C16 115.7(3) . . . . ?
O1 C1 C11 C12 179.3(2) . . . . ?
C7 C1 C11 C12 64.6(3) 3_565 . . . ?
C2 C1 C11 C12 -59.9(3) . . . . ?
C16 C11 C12 C13 -3.0(4) . . . . ?
C1 C11 C12 C13 172.9(2) . . . . ?
C11 C12 C13 C14 1.8(4) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C12 C13 C14 C17 -177.8(3) . . . . ?
C13 C14 C15 C16 -2.3(6) . . . . ?
C17 C14 C15 C16 176.4(4) . . . . ?
C12 C11 C16 C15 1.6(5) . . . . ?
C1 C11 C16 C15 -174.1(3) . . . . ?
C14 C15 C16 C11 1.1(6) . . . . ?
C15 C14 C17 C20 6.7(6) . . . . ?
C13 C14 C17 C20 -174.6(4) . . . . ?
C15 C14 C17 C19 -115.5(6) . . . . ?
C13 C14 C17 C19 63.2(6) . . . . ?
C15 C14 C17 C18 125.0(5) . . . . ?
C13 C14 C17 C18 -56.3(5) . . . . ?
O21 C21 C22 C27 -97.0(2) . . . . ?
C35 C21 C22 C27 143.1(2) . . . . ?
C34 C21 C22 C27 20.9(3) . . . . ?
O21 C21 C22 C23 81.0(2) . . . . ?
C35 C21 C22 C23 -38.9(3) . . . . ?
C34 C21 C22 C23 -161.1(2) . . . . ?
C27 C22 C23 C24 -0.3(3) . . . . ?
C21 C22 C23 C24 -178.4(2) . . . . ?
C22 C23 C24 C25 -1.9(4) . . . . ?
C23 C24 C25 C26 2.1(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C23 C22 C27 C26 2.3(3) . . . . ?
C21 C22 C27 C26 -179.7(2) . . . . ?
C23 C22 C27 C28 -173.0(2) . . . . ?
C21 C22 C27 C28 5.0(3) . . . . ?
C25 C26 C27 C22 -2.1(3) . . . . ?
C25 C26 C27 C28 173.3(2) . . . . ?
C22 C27 C28 O28 -151.3(2) . . . . ?
C26 C27 C28 O28 33.4(3) . . . . ?
C22 C27 C28 C29 -27.9(3) . . . . ?
C26 C27 C28 C29 156.8(2) . . . . ?
C22 C27 C28 C48 94.8(2) . . . . ?
C26 C27 C28 C48 -80.5(2) . . . . ?
O28 C28 C29 C30 -36.0(3) . . . . ?
C27 C28 C29 C30 -159.3(2) . . . . ?
C48 C28 C29 C30 79.1(3) . . . . ?
O28 C28 C29 C34 148.4(2) . . . . ?
C27 C28 C29 C34 25.0(3) . . . . ?
C48 C28 C29 C34 -96.6(2) . . . . ?
C34 C29 C30 C31 0.0(4) . . . . ?
C28 C29 C30 C31 -175.7(2) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C30 C31 C32 C33 -1.0(4) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
C30 C29 C34 C33 -0.1(3) . . . . ?
C28 C29 C34 C33 175.5(2) . . . . ?
C30 C29 C34 C21 -174.9(2) . . . . ?
C28 C29 C34 C21 0.7(3) . . . . ?
C32 C33 C34 C29 -0.4(4) . . . . ?
C32 C33 C34 C21 174.6(2) . . . . ?
O21 C21 C34 C29 95.9(2) . . . . ?
C22 C21 C34 C29 -23.8(3) . . . . ?
C35 C21 C34 C29 -146.1(2) . . . . ?
O21 C21 C34 C33 -78.8(2) . . . . ?
C22 C21 C34 C33 161.4(2) . . . . ?
C35 C21 C34 C33 39.1(3) . . . . ?
O21 C21 C35 C36 -4.1(3) . . . . ?
C22 C21 C35 C36 116.1(2) . . . . ?
C34 C21 C35 C36 -120.4(2) . . . . ?
O21 C21 C35 C40 176.2(2) . . . . ?
C22 C21 C35 C40 -63.6(3) . . . . ?
C34 C21 C35 C40 59.8(3) . . . . ?
C40 C35 C36 C37 -0.1(4) . . . . ?
C21 C35 C36 C37 -179.9(2) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
C36 C37 C38 C41 178.8(3) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C41 C38 C39 C40 -179.2(3) . . . . ?
C38 C39 C40 C35 0.4(5) . . . . ?
C36 C35 C40 C39 -0.2(4) . . . . ?
C21 C35 C40 C39 179.5(3) . . . . ?
C37 C38 C41 C47 -15.3(8) . . . . ?
C39 C38 C41 C47 163.7(7) . . . . ?
C37 C38 C41 C43 169.7(5) . . . . ?
C39 C38 C41 C43 -11.3(6) . . . . ?
C37 C38 C41 C46 130.5(7) . . . . ?
C39 C38 C41 C46 -50.5(8) . . . . ?
C37 C38 C41 C42 -55.7(6) . . . . ?
C39 C38 C41 C42 123.3(5) . . . . ?
C37 C38 C41 C45 -122.1(6) . . . . ?
C39 C38 C41 C45 56.9(6) . . . . ?
C37 C38 C41 C44 52.6(5) . . . . ?
C39 C38 C41 C44 -128.5(5) . . . . ?
C43 C41 C42 C47 -120.8(10) . . . . ?
C46 C41 C42 C47 -81.8(15) . . . . ?
C38 C41 C42 C47 106.8(10) . . . . ?
C45 C41 C42 C47 -155.2(11) . . . . ?
C44 C41 C42 C47 -4.2(10) . . . . ?
C47 C41 C42 C45 155.2(11) . . . . ?
C43 C41 C42 C45 34.3(8) . . . . ?
C46 C41 C42 C45 73.3(13) . . . . ?
C38 C41 C42 C45 -98.0(6) . . . . ?
C44 C41 C42 C45 150.9(6) . . . . ?
C47 C41 C43 C46 90.9(14) . . . . ?
C42 C41 C43 C46 134.6(11) . . . . ?
C38 C41 C43 C46 -95.0(10) . . . . ?
C45 C41 C43 C46 168.6(12) . . . . ?
C44 C41 C43 C46 21.2(11) . . . . ?
C47 C41 C43 C45 -77.7(11) . . . . ?
C46 C41 C43 C45 -168.6(12) . . . . ?
C42 C41 C43 C45 -34.0(7) . . . . ?
C38 C41 C43 C45 96.3(6) . . . . ?
C44 C41 C43 C45 -147.4(6) . . . . ?
C43 C41 C44 C47 127.3(7) . . . . ?
C46 C41 C44 C47 140.2(8) . . . . ?
C42 C41 C44 C47 2.9(7) . . . . ?
C38 C41 C44 C47 -111.1(6) . . . . ?
C45 C41 C44 C47 59.0(14) . . . . ?
C47 C41 C44 C46 -140.2(8) . . . . ?
C43 C41 C44 C46 -12.8(7) . . . . ?
C42 C41 C44 C46 -137.3(7) . . . . ?
C38 C41 C44 C46 108.8(6) . . . . ?
C45 C41 C44 C46 -81.2(13) . . . . ?
O28 C28 C48 C53 134.8(2) . . . . ?
C29 C28 C48 C53 16.0(3) . . . . ?
C27 C28 C48 C53 -107.5(2) . . . . ?
O28 C28 C48 C49 -45.2(3) . . . . ?
C29 C28 C48 C49 -164.0(2) . . . . ?
C27 C28 C48 C49 72.5(2) . . . . ?
C53 C48 C49 C50 -1.7(3) . . . . ?
C28 C48 C49 C50 178.4(2) . . . . ?
C48 C49 C50 C51 -0.1(4) . . . . ?
C49 C50 C51 C52 1.9(4) . . . . ?
C49 C50 C51 C54 -178.8(2) . . . . ?
C50 C51 C52 C53 -1.9(4) . . . . ?
C54 C51 C52 C53 178.9(2) . . . . ?
C49 C48 C53 C52 1.7(3) . . . . ?
C28 C48 C53 C52 -178.4(2) . . . . ?
C51 C52 C53 C48 0.1(4) . . . . ?
C52 C51 C54 C56 -136.1(3) . . . . ?
C50 C51 C54 C56 44.7(4) . . . . ?
C52 C51 C54 C55 -14.8(4) . . . . ?
C50 C51 C54 C55 166.0(3) . . . . ?
C52 C51 C54 C57 103.9(3) . . . . ?
C50 C51 C54 C57 -75.2(3) . . . . ?
C47 C41 C45 C42 -15.0(7) . . . . ?
C43 C41 C45 C42 -146.5(7) . . . . ?
C46 C41 C45 C42 -139.7(7) . . . . ?
C38 C41 C45 C42 104.2(5) . . . . ?
C44 C41 C45 C42 -65.9(13) . . . . ?
C47 C41 C45 C43 131.5(7) . . . . ?
C46 C41 C45 C43 6.8(7) . . . . ?
C42 C41 C45 C43 146.5(7) . . . . ?
C38 C41 C45 C43 -109.4(5) . . . . ?
C44 C41 C45 C43 80.6(13) . . . . ?
C47 C42 C45 C41 27.7(11) . . . . ?
C47 C42 C45 C43 -0.1(14) . . . . ?
C41 C42 C45 C43 -27.8(5) . . . . ?
C46 C43 C45 C41 -14.8(14) . . . . ?
C46 C43 C45 C42 13.7(18) . . . . ?
C41 C43 C45 C42 28.5(5) . . . . ?
C45 C43 C46 C41 13.6(13) . . . . ?
C41 C43 C46 C44 -20.9(9) . . . . ?
C45 C43 C46 C44 -7(2) . . . . ?
C47 C41 C46 C43 -116.1(12) . . . . ?
C42 C41 C46 C43 -70.5(15) . . . . ?
C38 C41 C46 C43 100.7(10) . . . . ?
C45 C41 C46 C43 -10.4(11) . . . . ?
C44 C41 C46 C43 -158.8(11) . . . . ?
C47 C41 C46 C44 42.7(9) . . . . ?
C43 C41 C46 C44 158.8(11) . . . . ?
C42 C41 C46 C44 88.4(11) . . . . ?
C38 C41 C46 C44 -100.4(5) . . . . ?
C45 C41 C46 C44 148.5(6) . . . . ?
C47 C44 C46 C43 -7.7(14) . . . . ?
C41 C44 C46 C43 24.1(11) . . . . ?
C47 C44 C46 C41 -31.8(6) . . . . ?
C45 C42 C47 C41 -25.7(10) . . . . ?
C41 C42 C47 C44 5.8(14) . . . . ?
C45 C42 C47 C44 -20(2) . . . . ?
C43 C41 C47 C42 84.8(12) . . . . ?
C46 C41 C47 C42 128.9(11) . . . . ?
C38 C41 C47 C42 -89.1(10) . . . . ?
C45 C41 C47 C42 22.2(10) . . . . ?
C44 C41 C47 C42 175.4(11) . . . . ?
C43 C41 C47 C44 -90.5(9) . . . . ?
C46 C41 C47 C44 -46.5(10) . . . . ?
C42 C41 C47 C44 -175.4(11) . . . . ?
C38 C41 C47 C44 95.5(6) . . . . ?
C45 C41 C47 C44 -153.2(6) . . . . ?
C41 C44 C47 C42 -6.4(15) . . . . ?
C46 C44 C47 C42 23.7(18) . . . . ?
C46 C44 C47 C41 30.1(5) . . . . ?
