#------------------------------------------------------------------------------
#$Date: 2017-09-19 05:46:45 +0300 (Tue, 19 Sep 2017) $
#$Revision: 201006 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/91/7229180.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_7229180
loop_
_publ_author_name
'Sykes, Nicole Margaret'
'Su, Hong'
'Weber, Edwin'
'Bourne, Susan A.'
'Nassimbeni, Luigi'
_publ_section_title
;
 Crystallisation Temperature Control of Stoichiometry and Selectivity in
 Host- Guest Compounds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01414G
_journal_year                    2017
_chemical_formula_moiety         '3 (C28 H18 O2), 4 (C3 H8 O1) '
_chemical_formula_sum            'C96 H86 O10'
_chemical_formula_weight         1399.65
_chemical_name_systematic
'tri 9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) tetra (2-propanol) 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
;
2017-06-23 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                104.29(3)
_cell_angle_beta                 94.58(3)
_cell_angle_gamma                96.70(3)
_cell_formula_units_Z            1
_cell_length_a                   10.150(2)
_cell_length_b                   10.397(2)
_cell_length_c                   18.780(4)
_cell_measurement_reflns_used    34826
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.03
_cell_volume                     1895.2(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34821
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9694
_exptl_absorpt_correction_T_min  0.9568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9087
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0463
_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)+(0.0525P)²+0.6055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                7143
_reflns_number_total             9087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01414g3.cif
_cod_data_source_block           structure6
_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_sg_symbol_H-M      P-1
_cod_database_code               7229180
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 0.34141(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
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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 .
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 0.26(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) .
