#------------------------------------------------------------------------------
#$Date: 2017-06-20 04:44:14 +0300 (Tue, 20 Jun 2017) $
#$Revision: 197955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/85/7228520.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_7228520
loop_
_publ_author_name
'Sykes, Nicole Margaret'
'Su, Hong'
'Weber, Edwin'
'Bourne, Susan A.'
'Nassimbeni, Luigi'
_publ_section_title
;
 Selectivity of Aliphatic Alcohols by Host-Guest Chemistry
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00736A
_journal_year                    2017
_chemical_formula_moiety
'C28 H18 O2, C5 H12 O1, C5 H12 O1, C28 H18 O2, C5 H12 O1, C5 H12 O1,C28 H18 O2, C5 H12 O1, C5 H12 O1 '
_chemical_formula_sum            'C114 H125 O12'
_chemical_formula_weight         1687.14
_chemical_name_systematic
'9,9'-(ethyne-1,2-diyl)-bis(fluoren-9-ol) bis (3-pentanol) Clathrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-25 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                91.21(3)
_cell_angle_beta                 98.29(3)
_cell_angle_gamma                91.87(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6915(19)
_cell_length_b                   15.380(3)
_cell_length_c                   16.438(3)
_cell_measurement_reflns_used    73746
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      1.25
_cell_volume                     2422.5(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_molecular_graphics    'X-seed (Barbour, 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      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73746
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9956
_exptl_absorpt_correction_T_min  0.9705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             905
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11612
_refine_ls_number_restraints     517
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0544P)²+0.4007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                8408
_reflns_number_total             11612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00736a2.cif
_cod_data_source_block           3H_6_3PENT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2422.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228520
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.06979(8) 0.25069(5) -0.26915(5) 0.02732(19) Uani 1 1 d D . .
O13' O -0.18942(9) -0.09949(6) 0.08458(5) 0.0301(2) Uani 1 1 d D . .
O16 O 0.41215(10) 0.49461(6) -0.41170(5) 0.0381(2) Uani 1 1 d D . .
O31 O 0.4183(15) 0.3819(19) -0.5416(15) 0.054(4) Uani 0.168(4) 1 d PDU A 1
O31' O 0.4419(3) 0.3747(3) -0.5271(2) 0.0429(7) Uani 0.832(4) 1 d PDU A 2
O36 O -0.0203(7) 0.0975(9) -0.2115(7) 0.048(3) Uani 0.511(5) 1 d PDU B 2
O36' O -0.0177(6) 0.0900(8) -0.2174(6) 0.0316(14) Uani 0.489(5) 1 d PDU B 1
O41 O -0.28313(10) -0.25175(6) 0.14022(6) 0.0378(2) Uani 1 1 d DU . .
H13A H 0.147(2) 0.257(2) -0.2248(14) 0.057(10) Uiso 0.50 1 d PD . .
H16B H 0.416(3) 0.4469(12) -0.4517(13) 0.043(8) Uiso 0.50 1 d PD . .
H13C H -0.1048(19) -0.096(2) 0.1239(15) 0.049(9) Uiso 0.50 1 d PD . .
H41A H -0.251(4) -0.2042(18) 0.108(2) 0.076(12) Uiso 0.50 1 d PD . .
H13B H 0.025(3) 0.1955(11) -0.260(2) 0.056(9) Uiso 0.50 1 d PD . .
H13D H -0.244(4) -0.1520(18) 0.095(3) 0.105(16) Uiso 0.50 1 d PD . .
H41B H -0.206(3) -0.274(2) 0.1767(19) 0.079(12) Uiso 0.50 1 d PD . .
H16A H 0.493(3) 0.534(2) -0.409(3) 0.116(17) Uiso 0.50 1 d PD . .
H31H H 0.502(3) 0.4041(19) -0.5609(18) 0.050(9) Uiso 0.50 1 d PD . .
H36B H 0.014(4) 0.1369(19) -0.249(2) 0.082(14) Uiso 0.50 1 d PD . .
H36A H 0.059(3) 0.076(3) -0.176(2) 0.116(18) Uiso 0.50 1 d PD . .
C1 C 0.01579(12) 0.26043(8) -0.41854(7) 0.0271(3) Uani 1 1 d . . .
C1' C -0.27594(12) -0.09326(8) -0.06087(7) 0.0272(3) Uani 1 1 d . . .
C2 C -0.07841(13) 0.32566(9) -0.43434(8) 0.0355(3) Uani 1 1 d . . .
H2 H -0.0791 0.3734 -0.3967 0.043 Uiso 1 1 calc R . .
C2' C -0.37548(14) -0.03072(9) -0.06764(8) 0.0362(3) Uani 1 1 d . . .
H2' H -0.3672 0.0180 -0.0305 0.043 Uiso 1 1 calc R . .
C3 C -0.17244(15) 0.31944(10) -0.50702(9) 0.0457(4) Uani 1 1 d . . .
H3 H -0.2392 0.3630 -0.5188 0.055 Uiso 1 1 calc R . .
C3' C -0.48868(15) -0.04088(10) -0.13042(10) 0.0471(4) Uani 1 1 d . . .
H3' H -0.5593 0.0009 -0.1356 0.057 Uiso 1 1 calc R . .
C4 C -0.16965(15) 0.25052(11) -0.56213(9) 0.0478(4) Uani 1 1 d . . .
H4 H -0.2343 0.2477 -0.6114 0.057 Uiso 1 1 calc R . .
C4' C -0.49909(16) -0.11098(10) -0.18496(10) 0.0500(4) Uani 1 1 d . . .
H4' H -0.5768 -0.1166 -0.2274 0.060 Uiso 1 1 calc R . .
C5 C -0.07416(15) 0.18556(10) -0.54671(8) 0.0408(3) Uani 1 1 d . . .
H5 H -0.0721 0.1387 -0.5850 0.049 Uiso 1 1 calc R . .
C5' C -0.39834(15) -0.17326(9) -0.17896(8) 0.0426(3) Uani 1 1 d . . .
H5' H -0.4055 -0.2210 -0.2171 0.051 Uiso 1 1 calc R . .
C6 C 0.01849(13) 0.19073(8) -0.47377(8) 0.0305(3) Uani 1 1 d . . .
C6' C -0.28656(13) -0.16430(8) -0.11587(7) 0.0306(3) Uani 1 1 d . . .
C7 C 0.12876(13) 0.13234(8) -0.44010(8) 0.0302(3) Uani 1 1 d . . .
C7' C -0.16933(13) -0.22125(8) -0.09148(8) 0.0307(3) Uani 1 1 d . . .
C8 C 0.17186(15) 0.05449(9) -0.47056(9) 0.0404(3) Uani 1 1 d . . .
H8 H 0.1280 0.0303 -0.5218 0.048 Uiso 1 1 calc R . .
C8' C -0.13274(16) -0.29877(9) -0.12581(9) 0.0425(3) Uani 1 1 d . . .
H8' H -0.1861 -0.3231 -0.1745 0.051 Uiso 1 1 calc R . .
C9 C 0.28030(15) 0.01281(9) -0.42457(10) 0.0444(4) Uani 1 1 d . . .
H9 H 0.3109 -0.0405 -0.4447 0.053 Uiso 1 1 calc R . .
C9' C -0.01674(17) -0.33999(10) -0.08762(11) 0.0494(4) Uani 1 1 d . . .
H9' H 0.0094 -0.3932 -0.1104 0.059 Uiso 1 1 calc R . .
C10 C 0.34467(15) 0.04760(9) -0.34988(10) 0.0423(3) Uani 1 1 d . . .
H10 H 0.4187 0.0178 -0.3194 0.051 Uiso 1 1 calc R . .
C10' C 0.06156(16) -0.30479(10) -0.01687(11) 0.0488(4) Uani 1 1 d . . .
H10' H 0.1405 -0.3343 0.0084 0.059 Uiso 1 1 calc R . .
C11 C 0.30237(13) 0.12568(8) -0.31881(8) 0.0343(3) Uani 1 1 d . . .
H11 H 0.3466 0.1497 -0.2676 0.041 Uiso 1 1 calc R . .
C11' C 0.02615(14) -0.22677(9) 0.01775(9) 0.0392(3) Uani 1 1 d . . .
H11' H 0.0799 -0.2025 0.0663 0.047 Uiso 1 1 calc R . .
C12 C 0.19440(12) 0.16723(7) -0.36444(7) 0.0268(3) Uani 1 1 d . . .
C12' C -0.08913(12) -0.18565(8) -0.02032(7) 0.0286(3) Uani 1 1 d . . .
C13 C 0.12867(12) 0.25279(7) -0.34427(7) 0.0246(2) Uani 1 1 d . . .
C13' C -0.14800(12) -0.09954(7) 0.00455(7) 0.0256(2) Uani 1 1 d . . .
C14 C 0.22970(12) 0.32741(8) -0.33901(7) 0.0260(2) Uani 1 1 d . . .
C14' C -0.04410(12) -0.02760(8) 0.00127(7) 0.0284(3) Uani 1 1 d . . .
C15 C 0.30860(12) 0.38887(8) -0.33533(7) 0.0273(3) Uani 1 1 d . . .
C16 C 0.40572(12) 0.46544(8) -0.33017(7) 0.0272(3) Uani 1 1 d . . .
C17 C 0.54813(12) 0.44562(8) -0.28248(7) 0.0289(3) Uani 1 1 d . . .
C18 C 0.64115(14) 0.38444(9) -0.30061(9) 0.0399(3) Uani 1 1 d . . .
H18 H 0.6209 0.3477 -0.3483 0.048 Uiso 1 1 calc R . .
C19 C 0.76547(15) 0.37797(10) -0.24713(11) 0.0496(4) Uani 1 1 d . . .
H19 H 0.8315 0.3369 -0.2588 0.059 Uiso 1 1 calc R . .
C20 C 0.79352(14) 0.43072(11) -0.17727(10) 0.0496(4) Uani 1 1 d . . .
H20 H 0.8787 0.4250 -0.1414 0.060 Uiso 1 1 calc R . .
C21 C 0.69998(14) 0.49188(10) -0.15830(9) 0.0425(3) Uani 1 1 d . . .
H21 H 0.7196 0.5275 -0.1098 0.051 Uiso 1 1 calc R . .
C22 C 0.57706(13) 0.49947(8) -0.21219(8) 0.0311(3) Uani 1 1 d . . .
C23 C 0.46000(13) 0.55811(8) -0.20982(7) 0.0301(3) Uani 1 1 d . . .
C24 C 0.43902(15) 0.62382(9) -0.15440(9) 0.0411(3) Uani 1 1 d . . .
H24 H 0.5071 0.6375 -0.1079 0.049 Uiso 1 1 calc R . .
C25 C 0.31693(16) 0.66911(10) -0.16808(10) 0.0459(4) Uani 1 1 d . . .
H25 H 0.3015 0.7144 -0.1306 0.055 Uiso 1 1 calc R . .
C26 C 0.21735(16) 0.64942(9) -0.23535(9) 0.0432(3) Uani 1 1 d . . .
H26 H 0.1343 0.6812 -0.2436 0.052 Uiso 1 1 calc R . .
C27 C 0.23743(14) 0.58355(8) -0.29117(8) 0.0348(3) Uani 1 1 d . . .
H27 H 0.1688 0.5697 -0.3374 0.042 Uiso 1 1 calc R . .
C28 C 0.35945(12) 0.53866(8) -0.27796(7) 0.0268(3) Uani 1 1 d . . .
C29 C 0.4639(12) 0.1808(8) -0.5721(8) 0.055(3) Uani 0.168(4) 1 d PDU A 1
H29A H 0.5472 0.2144 -0.5468 0.082 Uiso 0.168(4) 1 calc PR A 1
H29B H 0.4688 0.1704 -0.6306 0.082 Uiso 0.168(4) 1 calc PR A 1
H29C H 0.4589 0.1249 -0.5449 0.082 Uiso 0.168(4) 1 calc PR A 1
C29' C 0.4799(3) 0.18972(16) -0.5134(2) 0.0814(10) Uani 0.832(4) 1 d PU A 2
H29D H 0.5605 0.2277 -0.4916 0.122 Uiso 0.832(4) 1 calc PR A 2
H29E H 0.5122 0.1335 -0.5307 0.122 Uiso 0.832(4) 1 calc PR A 2
H29F H 0.4207 0.1808 -0.4705 0.122 Uiso 0.832(4) 1 calc PR A 2
C30 C 0.3334(12) 0.2319(7) -0.5628(9) 0.062(2) Uani 0.168(4) 1 d PDU A 1
H30A H 0.2509 0.2002 -0.5937 0.074 Uiso 0.168(4) 1 calc PR A 1
H30B H 0.3211 0.2337 -0.5041 0.074 Uiso 0.168(4) 1 calc PR A 1
C30' C 0.3970(3) 0.23172(16) -0.58621(17) 0.0702(7) Uani 0.832(4) 1 d PU A 2
H30C H 0.3237 0.1897 -0.6125 0.084 Uiso 0.832(4) 1 calc PR A 2
H30D H 0.4598 0.2455 -0.6270 0.084 Uiso 0.832(4) 1 calc PR A 2
C31 C 0.3377(12) 0.3190(11) -0.5912(11) 0.059(2) Uani 0.168(4) 1 d PDU A 1
H31 H 0.3669 0.3184 -0.6472 0.071 Uiso 0.168(4) 1 calc PR A 1
C31' C 0.3283(2) 0.31505(16) -0.56298(14) 0.0386(5) Uani 0.832(4) 1 d PU A 2
H31' H 0.2695 0.3010 -0.5194 0.046 Uiso 0.832(4) 1 calc PR A 2
C32 C 0.1918(12) 0.3566(7) -0.5965(9) 0.063(2) Uiso 0.168(4) 1 d PDU A 1
H32A H 0.1484 0.3444 -0.6541 0.075 Uiso 0.168(4) 1 calc PR A 1
H32B H 0.1413 0.3180 -0.5625 0.075 Uiso 0.168(4) 1 calc PR A 1
C32' C 0.2373(3) 0.35527(16) -0.63324(15) 0.0654(7) Uani 0.832(4) 1 d PU A 2
H32C H 0.2961 0.3711 -0.6756 0.079 Uiso 0.832(4) 1 calc PR A 2
H32D H 0.1670 0.3107 -0.6582 0.079 Uiso 0.832(4) 1 calc PR A 2
C33 C 0.146(2) 0.4481(9) -0.5769(13) 0.075(5) Uani 0.168(4) 1 d PDU A 1
H33A H 0.1035 0.4473 -0.5263 0.113 Uiso 0.168(4) 1 calc PR A 1
H33B H 0.0779 0.4671 -0.6224 0.113 Uiso 0.168(4) 1 calc PR A 1
H33C H 0.2274 0.4885 -0.5694 0.113 Uiso 0.168(4) 1 calc PR A 1
C33' C 0.1652(4) 0.4315(3) -0.6125(3) 0.0827(12) Uani 0.832(4) 1 d PU A 2
H33D H 0.2334 0.4768 -0.5886 0.124 Uiso 0.832(4) 1 calc PR A 2
H33E H 0.1030 0.4163 -0.5725 0.124 Uiso 0.832(4) 1 calc PR A 2
H33F H 0.1103 0.4530 -0.6623 0.124 Uiso 0.832(4) 1 calc PR A 2
C34 C 0.0795(16) -0.0868(8) -0.2204(6) 0.0457(19) Uani 0.489(5) 1 d PU B 1
H34A H 0.1503 -0.0428 -0.1967 0.069 Uiso 0.489(5) 1 calc PR B 1
H34B H 0.1242 -0.1330 -0.2479 0.069 Uiso 0.489(5) 1 calc PR B 1
H34C H 0.0333 -0.1116 -0.1766 0.069 Uiso 0.489(5) 1 calc PR B 1
C34' C 0.1044(16) -0.0855(9) -0.2175(8) 0.061(3) Uani 0.511(5) 1 d PU B 2
H34D H 0.1470 -0.0788 -0.2677 0.092 Uiso 0.511(5) 1 calc PR B 2
H34E H 0.1127 -0.1456 -0.1993 0.092 Uiso 0.511(5) 1 calc PR B 2
H34F H 0.1521 -0.0458 -0.1743 0.092 Uiso 0.511(5) 1 calc PR B 2
C35 C -0.0283(4) -0.0445(2) -0.2828(2) 0.0451(10) Uani 0.489(5) 1 d PU B 1
H35A H 0.0204 -0.0187 -0.3260 0.054 Uiso 0.489(5) 1 calc PR B 1
H35B H -0.0944 -0.0905 -0.3095 0.054 Uiso 0.489(5) 1 calc PR B 1
C35' C -0.0481(3) -0.06421(19) -0.2349(2) 0.0426(9) Uani 0.511(5) 1 d PU B 2
H35C H -0.0978 -0.1101 -0.2721 0.051 Uiso 0.511(5) 1 calc PR B 2
H35D H -0.0876 -0.0656 -0.1827 0.051 Uiso 0.511(5) 1 calc PR B 2
C36 C -0.0757(5) 0.0220(3) -0.2728(3) 0.0345(9) Uani 0.511(5) 1 d PU B 2
H36 H -0.0290 0.0263 -0.3231 0.041 Uiso 0.511(5) 1 calc PR B 2
C36' C -0.1112(5) 0.0255(4) -0.2480(3) 0.0386(10) Uani 0.489(5) 1 d PU B 1
H36' H -0.1581 0.0013 -0.2026 0.046 Uiso 0.489(5) 1 calc PR B 1
C37 C -0.2180(9) 0.0603(5) -0.3129(5) 0.0519(15) Uani 0.489(5) 1 d PU B 1
H37A H -0.1702 0.0835 -0.3576 0.062 Uiso 0.489(5) 1 calc PR B 1
H37B H -0.2820 0.0118 -0.3366 0.062 Uiso 0.489(5) 1 calc PR B 1
C37' C -0.2335(9) 0.0364(5) -0.2961(5) 0.0523(14) Uani 0.511(5) 1 d PU B 2
H37C H -0.2762 -0.0125 -0.3323 0.063 Uiso 0.511(5) 1 calc PR B 2
H37D H -0.2781 0.0365 -0.2456 0.063 Uiso 0.511(5) 1 calc PR B 2
C38 C -0.3019(4) 0.1303(3) -0.2822(4) 0.0777(17) Uani 0.489(5) 1 d PU B 1
H38A H -0.3509 0.1077 -0.2385 0.117 Uiso 0.489(5) 1 calc PR B 1
H38B H -0.3701 0.1497 -0.3275 0.117 Uiso 0.489(5) 1 calc PR B 1
H38C H -0.2398 0.1796 -0.2605 0.117 Uiso 0.489(5) 1 calc PR B 1
C38' C -0.2617(4) 0.1218(3) -0.3401(3) 0.0548(11) Uani 0.511(5) 1 d PU B 2
H38D H -0.2290 0.1707 -0.3023 0.082 Uiso 0.511(5) 1 calc PR B 2
H38E H -0.3621 0.1257 -0.3581 0.082 Uiso 0.511(5) 1 calc PR B 2
H38F H -0.2122 0.1238 -0.3879 0.082 Uiso 0.511(5) 1 calc PR B 2
C39 C -0.1875(9) -0.4285(6) 0.1039(5) 0.0489(16) Uani 0.746(4) 1 d PU C 1
H39A H -0.1152 -0.3839 0.1236 0.073 Uiso 0.746(4) 1 calc PR C 1
H39B H -0.1514 -0.4694 0.0663 0.073 Uiso 0.746(4) 1 calc PR C 1
H39C H -0.2143 -0.4599 0.1508 0.073 Uiso 0.746(4) 1 calc PR C 1
C39' C -0.200(2) -0.4274(16) 0.1010(14) 0.041(4) Uani 0.254(4) 1 d PU C 2
H39D H -0.1733 -0.4186 0.0465 0.061 Uiso 0.254(4) 1 calc PR C 2
H39E H -0.1920 -0.4889 0.1149 0.061 Uiso 0.254(4) 1 calc PR C 2
H39F H -0.1386 -0.3916 0.1420 0.061 Uiso 0.254(4) 1 calc PR C 2
C40 C -0.3162(2) -0.38479(13) 0.05811(14) 0.0367(5) Uani 0.746(4) 1 d PU C 1
H40A H -0.2883 -0.3551 0.0098 0.044 Uiso 0.746(4) 1 calc PR C 1
H40B H -0.3872 -0.4307 0.0374 0.044 Uiso 0.746(4) 1 calc PR C 1
C40' C -0.3402(6) -0.4030(4) 0.1007(5) 0.0384(13) Uani 0.254(4) 1 d PU C 2
H40C H -0.3655 -0.4114 0.1563 0.046 Uiso 0.254(4) 1 calc PR C 2
H40D H -0.4019 -0.4426 0.0621 0.046 Uiso 0.254(4) 1 calc PR C 2
C41 C -0.3824(3) -0.31917(16) 0.10934(16) 0.0300(5) Uani 0.746(4) 1 d PU C 1
H41 H -0.4146 -0.3495 0.1568 0.036 Uiso 0.746(4) 1 calc PR C 1
C41' C -0.3678(8) -0.3118(5) 0.0770(5) 0.0328(13) Uani 0.254(4) 1 d PU C 2
H41' H -0.3422 -0.3011 0.0211 0.039 Uiso 0.254(4) 1 calc PR C 2
C42 C -0.5068(6) -0.2784(4) 0.0595(3) 0.0399(9) Uani 0.746(4) 1 d PU C 1
H42A H -0.5751 -0.3251 0.0368 0.048 Uiso 0.746(4) 1 calc PR C 1
H42B H -0.4751 -0.2480 0.0126 0.048 Uiso 0.746(4) 1 calc PR C 1
C42' C -0.5205(19) -0.2880(12) 0.0799(8) 0.039(2) Uani 0.254(4) 1 d PU C 2
H42C H -0.5832 -0.3319 0.0471 0.047 Uiso 0.254(4) 1 calc PR C 2
H42D H -0.5391 -0.2903 0.1375 0.047 Uiso 0.254(4) 1 calc PR C 2
C43 C -0.5789(2) -0.21388(16) 0.10950(18) 0.0572(7) Uani 0.746(4) 1 d PU C 1
H43A H -0.6119 -0.2437 0.1556 0.086 Uiso 0.746(4) 1 calc PR C 1
H43B H -0.6584 -0.1901 0.0744 0.086 Uiso 0.746(4) 1 calc PR C 1
H43C H -0.5127 -0.1664 0.1308 0.086 Uiso 0.746(4) 1 calc PR C 1
C43' C -0.5540(6) -0.1989(4) 0.0474(5) 0.0499(18) Uani 0.254(4) 1 d PU C 2
H43D H -0.4944 -0.1548 0.0806 0.075 Uiso 0.254(4) 1 calc PR C 2
H43E H -0.6522 -0.1876 0.0504 0.075 Uiso 0.254(4) 1 calc PR C 2
H43F H -0.5373 -0.1963 -0.0099 0.075 Uiso 0.254(4) 1 calc PR C 2
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
C41 O41 C41' 22.7(2) .
C2 C1 C6 121.34(12) .
C2 C1 C13 127.96(12) .
C6 C1 C13 110.69(10) .
C2' C1' C6' 121.09(12) .
C2' C1' C13' 128.24(12) .
C6' C1' C13' 110.62(11) .
C1 C2 C3 118.07(14) .
C1' C2' C3' 118.27(14) .
C4 C3 C2 120.72(13) .
C4' C3' C2' 120.67(14) .
C3 C4 C5 121.22(13) .
C3' C4' C5' 121.17(13) .
C4 C5 C6 118.32(14) .
C4' C5' C6' 118.47(14) .
C5 C6 C1 120.31(12) .
C5 C6 C7 130.94(13) .
C1 C6 C7 108.75(11) .
C5' C6' C1' 120.31(12) .
C5' C6' C7' 130.86(13) .
C1' C6' C7' 108.79(11) .
C8 C7 C12 120.07(12) .
C8 C7 C6 131.23(12) .
C12 C7 C6 108.70(11) .
C8' C7' C12' 120.16(12) .
C8' C7' C6' 131.28(13) .
C12' C7' C6' 108.56(11) .
C9 C8 C7 118.57(14) .
C9' C8' C7' 118.56(14) .
C10 C9 C8 121.08(13) .
C10' C9' C8' 121.00(14) .
C9 C10 C11 120.82(13) .
C9' C10' C11' 120.84(14) .
C12 C11 C10 118.21(13) .
C12' C11' C10' 118.18(14) .
C11 C12 C7 121.25(12) .
C11 C12 C13 128.48(12) .
C7 C12 C13 110.27(10) .
C11' C12' C7' 121.25(13) .
C11' C12' C13' 128.25(12) .
C7' C12' C13' 110.51(10) .
O13 C13 C14 108.27(10) .
O13 C13 C1 111.32(9) .
C14 C13 C1 110.49(9) .
O13 C13 C12 113.09(9) .
C14 C13 C12 112.01(9) .
C1 C13 C12 101.58(10) .
O13' C13' C14' 108.89(10) .
O13' C13' C1' 109.96(9) .
C14' C13' C1' 112.68(9) .
O13' C13' C12' 113.73(9) .
C14' C13' C12' 110.01(10) .
C1' C13' C12' 101.48(10) .
C15 C14 C13 178.42(12) .
C14' C14' C13' 177.03(17) 2
C14 C15 C16 179.47(14) .
O16 C16 C15 108.50(10) .
O16 C16 C28 109.87(10) .
C15 C16 C28 111.58(10) .
O16 C16 C17 113.64(10) .
C15 C16 C17 111.32(10) .
C28 C16 C17 101.86(10) .
C18 C17 C22 121.10(12) .
C18 C17 C16 128.67(12) .
C22 C17 C16 110.22(11) .
C17 C18 C19 118.29(14) .
C20 C19 C18 120.59(14) .
C19 C20 C21 121.44(14) .
C22 C21 C20 118.10(14) .
C21 C22 C17 120.47(13) .
C21 C22 C23 130.84(13) .
C17 C22 C23 108.69(11) .
C24 C23 C28 120.10(12) .
C24 C23 C22 131.39(12) .
C28 C23 C22 108.51(11) .
C25 C24 C23 118.75(13) .
C26 C25 C24 121.00(14) .
C25 C26 C27 120.64(13) .
C28 C27 C26 118.48(13) .
C27 C28 C23 121.03(12) .
C27 C28 C16 128.27(11) .
C23 C28 C16 110.71(10) .
C31 C30 C29 114.2(11) .
C29' C30' C31' 113.1(2) .
O31 C31 C30 118.4(16) .
O31 C31 C32 101.2(14) .
C30 C31 C32 109.5(12) .
O31' C31' C32' 111.6(2) .
O31' C31' C30' 106.0(3) .
C32' C31' C30' 114.4(2) .
C33 C32 C31 131.1(14) .
C33' C32' C31' 115.8(3) .
C36' C35 C34 115.3(5) .
C36 C35' C34' 114.7(6) .
C35' C36 C37' 112.1(4) .
C35' C36 O36 111.0(4) .
C37' C36 O36 105.4(6) .
O36' C36' C37 109.9(5) .
O36' C36' C35 106.4(7) .
C37 C36' C35 111.4(5) .
C38 C37 C36' 113.7(6) .
C38' C37' C36 112.2(5) .
C41 C40 C39 114.9(4) .
C39' C40' C41' 114.8(11) .
O41 C41 C40 110.19(19) .
O41 C41 C42 108.6(3) .
C40 C41 C42 111.5(3) .
C40' C41' O41 108.3(6) .
C40' C41' C42' 112.6(9) .
O41 C41' C42' 104.6(9) .
C41 C42 C43 113.1(3) .
C43' C42' C41' 113.2(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O13 C13 1.4335(14) .
O13' C13' 1.4297(14) .
O16 C16 1.4313(14) .
O31 C31 1.40(3) .
O31' C31' 1.457(5) .
O36 C36 1.551(17) .
O36' C36' 1.359(12) .
O41 C41 1.425(3) .
O41 C41' 1.507(8) .
C1 C2 1.3819(17) .
C1 C6 1.3935(18) .
C1 C13 1.5267(16) .
C1' C2' 1.3792(18) .
C1' C6' 1.3950(18) .
C1' C13' 1.5267(16) .
C2 C3 1.3939(19) .
C2' C3' 1.396(2) .
C3 C4 1.383(2) .
C3' C4' 1.379(2) .
C4 C5 1.386(2) .
C4' C5' 1.385(2) .
C5 C6 1.3898(18) .
C5' C6' 1.3887(18) .
C6 C7 1.4723(18) .
C6' C7' 1.4721(18) .
C7 C8 1.3879(19) .
C7 C12 1.4004(18) .
C7' C8' 1.3867(19) .
C7' C12' 1.3984(18) .
C8 C9 1.386(2) .
C8' C9' 1.386(2) .
C9 C10 1.383(2) .
C9' C10' 1.383(2) .
C10 C11 1.3919(19) .
C10' C11' 1.391(2) .
C11 C12 1.3797(17) .
C11' C12' 1.3787(18) .
C12 C13 1.5311(17) .
C12' C13' 1.5298(17) .
C13 C14 1.4770(17) .
C13' C14' 1.4787(17) .
C14 C15 1.1912(17) .
C14' C14' 1.191(2) 2
C15 C16 1.4767(17) .
C16 C28 1.5196(18) .
C16 C17 1.5291(17) .
C17 C18 1.3812(18) .
C17 C22 1.3967(18) .
C18 C19 1.393(2) .
C19 C20 1.381(2) .
C20 C21 1.389(2) .
C21 C22 1.3880(18) .
C22 C23 1.4764(18) .
C23 C24 1.3859(19) .
C23 C28 1.3950(17) .
C24 C25 1.385(2) .
C25 C26 1.380(2) .
C26 C27 1.390(2) .
C27 C28 1.3811(17) .
C29 C30 1.535(5) .
C29' C30' 1.512(4) .
C30 C31 1.43(2) .
C30' C31' 1.529(4) .
C31 C32 1.537(5) .
C31' C32' 1.506(3) .
C32 C33 1.531(5) .
C32' C33' 1.443(4) .
C34 C35 1.527(13) .
C34' C35' 1.511(14) .
C35 C36' 1.515(6) .
C35' C36 1.493(6) .
C36 C37' 1.547(10) .
C36' C37 1.497(10) .
C37 C38 1.492(10) .
C37' C38' 1.526(7) .
C39 C40 1.541(8) .
C39' C40' 1.42(2) .
C40 C41 1.518(4) .
C40' C41' 1.486(10) .
C41 C42 1.518(7) .
C41' C42' 1.54(2) .
C42 C43 1.525(6) .
C42' C43' 1.510(18) .
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_4
C6 C1 C2 C3 0.72(18) .
C13 C1 C2 C3 179.58(12) .
C6' C1' C2' C3' 0.90(19) .
C13' C1' C2' C3' -176.41(12) .
C1 C2 C3 C4 -1.0(2) .
C1' C2' C3' C4' -1.1(2) .
C2 C3 C4 C5 0.3(2) .
C2' C3' C4' C5' 0.2(2) .
C3 C4 C5 C6 0.6(2) .
C3' C4' C5' C6' 0.8(2) .
C4 C5 C6 C1 -0.90(19) .
C4 C5 C6 C7 179.17(13) .
C2 C1 C6 C5 0.22(18) .
C13 C1 C6 C5 -178.81(11) .
C2 C1 C6 C7 -179.84(11) .
C13 C1 C6 C7 1.13(13) .
C4' C5' C6' C1' -0.9(2) .
C4' C5' C6' C7' 176.40(13) .
C2' C1' C6' C5' 0.09(19) .
C13' C1' C6' C5' 177.83(11) .
C2' C1' C6' C7' -177.77(11) .
C13' C1' C6' C7' -0.03(13) .
C5 C6 C7 C8 -0.9(2) .
C1 C6 C7 C8 179.20(13) .
C5 C6 C7 C12 179.30(13) .
C1 C6 C7 C12 -0.64(14) .
C5' C6' C7' C8' 2.8(2) .
C1' C6' C7' C8' -179.66(13) .
C5' C6' C7' C12' -176.21(13) .
C1' C6' C7' C12' 1.35(14) .
C12 C7 C8 C9 0.00(19) .
C6 C7 C8 C9 -179.82(13) .
C12' C7' C8' C9' 0.67(19) .
C6' C7' C8' C9' -178.22(13) .
C7 C8 C9 C10 0.0(2) .
C7' C8' C9' C10' -0.2(2) .
C8 C9 C10 C11 -0.1(2) .
C8' C9' C10' C11' -0.2(2) .
C9 C10 C11 C12 0.1(2) .
C9' C10' C11' C12' 0.1(2) .
C10 C11 C12 C7 -0.12(18) .
C10 C11 C12 C13 179.90(12) .
C8 C7 C12 C11 0.05(18) .
C6 C7 C12 C11 179.91(11) .
C8 C7 C12 C13 -179.96(11) .
C6 C7 C12 C13 -0.11(13) .
C10' C11' C12' C7' 0.41(19) .
C10' C11' C12' C13' -179.07(12) .
C8' C7' C12' C11' -0.81(18) .
C6' C7' C12' C11' 178.31(11) .
C8' C7' C12' C13' 178.76(11) .
C6' C7' C12' C13' -2.12(13) .
C2 C1 C13 O13 59.27(15) .
C6 C1 C13 O13 -121.77(11) .
C2 C1 C13 C14 -61.07(16) .
C6 C1 C13 C14 117.89(11) .
C2 C1 C13 C12 179.92(12) .
C6 C1 C13 C12 -1.13(12) .
C11 C12 C13 O13 -59.90(16) .
C7 C12 C13 O13 120.12(11) .
C11 C12 C13 C14 62.78(16) .
C7 C12 C13 C14 -117.20(11) .
C11 C12 C13 C1 -179.30(12) .
C7 C12 C13 C1 0.72(12) .
C2' C1' C13' O13' 55.68(16) .
C6' C1' C13' O13' -121.85(11) .
C2' C1' C13' C14' -66.00(16) .
C6' C1' C13' C14' 116.47(12) .
C2' C1' C13' C12' 176.39(12) .
C6' C1' C13' C12' -1.14(12) .
C11' C12' C13' O13' -60.45(16) .
C7' C12' C13' O13' 120.02(11) .
C11' C12' C13' C14' 62.00(16) .
C7' C12' C13' C14' -117.53(11) .
C11' C12' C13' C1' -178.48(12) .
C7' C12' C13' C1' 1.99(12) .
O13 C13 C14 C15 -83(5) .
C1 C13 C14 C15 39(5) .
C12 C13 C14 C15 152(5) .
O13' C13' C14' C14' 107(3) 2
C1' C13' C14' C14' -131(3) 2
C12' C13' C14' C14' -19(3) 2
C13 C14 C15 C16 60(20) .
C14 C15 C16 O16 -130(18) .
C14 C15 C16 C28 -9(18) .
C14 C15 C16 C17 104(18) .
O16 C16 C17 C18 -61.69(16) .
C15 C16 C17 C18 61.17(16) .
C28 C16 C17 C18 -179.80(12) .
O16 C16 C17 C22 118.95(11) .
C15 C16 C17 C22 -118.18(11) .
C28 C16 C17 C22 0.85(12) .
C22 C17 C18 C19 -0.35(19) .
C16 C17 C18 C19 -179.64(12) .
C17 C18 C19 C20 0.9(2) .
C18 C19 C20 C21 -0.4(2) .
C19 C20 C21 C22 -0.7(2) .
C20 C21 C22 C17 1.2(2) .
C20 C21 C22 C23 -179.01(13) .
C18 C17 C22 C21 -0.73(19) .
C16 C17 C22 C21 178.68(11) .
C18 C17 C22 C23 179.46(11) .
C16 C17 C22 C23 -1.13(13) .
C21 C22 C23 C24 1.4(2) .
C17 C22 C23 C24 -178.77(13) .
C21 C22 C23 C28 -178.82(13) .
C17 C22 C23 C28 0.96(14) .
C28 C23 C24 C25 0.1(2) .
C22 C23 C24 C25 179.84(13) .
C23 C24 C25 C26 0.2(2) .
C24 C25 C26 C27 -0.1(2) .
C25 C26 C27 C28 -0.3(2) .
C26 C27 C28 C23 0.63(18) .
C26 C27 C28 C16 -179.27(12) .
C24 C23 C28 C27 -0.55(18) .
C22 C23 C28 C27 179.68(11) .
C24 C23 C28 C16 179.37(11) .
C22 C23 C28 C16 -0.40(13) .
O16 C16 C28 C27 58.89(15) .
C15 C16 C28 C27 -61.49(15) .
C17 C16 C28 C27 179.66(11) .
O16 C16 C28 C23 -121.01(11) .
C15 C16 C28 C23 118.60(11) .
C17 C16 C28 C23 -0.25(12) .
C29 C30 C31 O31 -77.0(19) .
C29 C30 C31 C32 167.8(11) .
C29' C30' C31' O31' 60.4(3) .
C29' C30' C31' C32' -176.2(2) .
O31 C31 C32 C33 16(2) .
C30 C31 C32 C33 142.1(17) .
O31' C31' C32' C33' -62.7(4) .
C30' C31' C32' C33' 176.9(3) .
C34' C35' C36 C37' 174.9(7) .
C34' C35' C36 O36 -67.4(8) .
C34 C35 C36' O36' 62.6(8) .
C34 C35 C36' C37 -177.6(7) .
O36' C36' C37 C38 -61.6(9) .
C35 C36' C37 C38 -179.3(4) .
C35' C36 C37' C38' -176.2(5) .
O36 C36 C37' C38' 62.9(7) .
C41' O41 C41 C40 52.7(9) .
C41' O41 C41 C42 -69.8(9) .
C39 C40 C41 O41 58.4(5) .
C39 C40 C41 C42 179.2(4) .
C39' C40' C41' O41 -63.3(13) .
C39' C40' C41' C42' -178.4(13) .
C41 O41 C41' C40' -57.4(9) .
C41 O41 C41' C42' 62.8(10) .
O41 C41 C42 C43 -60.0(4) .
C40 C41 C42 C43 178.4(3) .
C40' C41' C42' C43' -173.9(8) .
O41 C41' C42' C43' 68.7(12) .
