#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200994.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_7200994
loop_
_publ_author_name
'Salorinne, Kirsi'
'Nissinen, Maija'
_publ_section_title
;
 Twisting of the resorcinarene core due to solvent effects upon
 crystallization
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1572
_journal_paper_doi               10.1039/b902718a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C56 H76.5 O14.25'
_chemical_formula_weight         977.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.6360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3941(3)
_cell_length_b                   21.1462(5)
_cell_length_c                   17.3931(4)
_cell_measurement_temperature    173(2)
_cell_volume                     5258.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17078
_diffrn_reflns_theta_full        67.13
_diffrn_reflns_theta_max         67.13
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9002
_exptl_absorpt_correction_T_min  0.7626
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'DENZO (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2106
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         9196
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0527
_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+3.1809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                7278
_reflns_number_total             9196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902718a.txt
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C56 H76.50 O14.25'
_cod_database_code               7200994
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.41378(13) 0.12670(9) 0.93636(11) 0.0273(4) Uani 1 1 d . . .
C2 C 0.34099(13) 0.14968(9) 0.88383(11) 0.0274(4) Uani 1 1 d . . .
H2 H 0.3372 0.1355 0.8317 0.033 Uiso 1 1 calc R . .
C3 C 0.27346(13) 0.19229(9) 0.90338(12) 0.0274(4) Uani 1 1 d . . .
C4 C 0.28130(14) 0.21184(9) 0.98039(12) 0.0305(4) Uani 1 1 d . . .
C5 C 0.35498(14) 0.19282(10) 1.03388(12) 0.0319(4) Uani 1 1 d . . .
H5 H 0.3600 0.2082 1.0855 0.038 Uiso 1 1 calc R . .
C6 C 0.42143(14) 0.15106(9) 1.01146(12) 0.0300(4) Uani 1 1 d . . .
C7 C 0.19404(14) 0.21829(9) 0.84681(12) 0.0307(4) Uani 1 1 d . . .
H7 H 0.1346 0.2084 0.8689 0.037 Uiso 1 1 calc R . .
C8 C 0.19956(14) 0.29011(10) 0.84087(12) 0.0303(4) Uani 1 1 d . . .
C9 C 0.28394(14) 0.32127(10) 0.83804(12) 0.0307(4) Uani 1 1 d . . .
H9 H 0.3391 0.2965 0.8384 0.037 Uiso 1 1 calc R . .
C10 C 0.29223(15) 0.38689(10) 0.83472(12) 0.0321(4) Uani 1 1 d . . .
C11 C 0.21057(15) 0.42205(10) 0.83482(13) 0.0343(5) Uani 1 1 d . . .
C12 C 0.12412(15) 0.39293(10) 0.83589(13) 0.0365(5) Uani 1 1 d . . .
H12 H 0.0690 0.4177 0.8350 0.044 Uiso 1 1 calc R . .
C13 C 0.11876(14) 0.32734(10) 0.83826(12) 0.0329(5) Uani 1 1 d . . .
C14 C 0.38603(14) 0.42004(9) 0.83255(13) 0.0327(5) Uani 1 1 d . . .
H14 H 0.3830 0.4601 0.8627 0.039 Uiso 1 1 calc R . .
C15 C 0.46646(14) 0.38189(9) 0.87310(12) 0.0305(4) Uani 1 1 d . . .
C16 C 0.52361(14) 0.34334(9) 0.83342(12) 0.0293(4) Uani 1 1 d . . .
H16 H 0.5109 0.3408 0.7787 0.035 Uiso 1 1 calc R . .
C17 C 0.59838(13) 0.30841(9) 0.86966(12) 0.0287(4) Uani 1 1 d . . .
C18 C 0.61411(14) 0.31204(9) 0.95020(12) 0.0310(4) Uani 1 1 d . . .
C19 C 0.55767(15) 0.34858(10) 0.99224(12) 0.0347(5) Uani 1 1 d . . .
H19 H 0.5687 0.3496 1.0471 0.042 Uiso 1 1 calc R . .
C20 C 0.48499(14) 0.38361(10) 0.95351(12) 0.0332(5) Uani 1 1 d . . .
C21 C 0.66245(14) 0.26788(9) 0.82613(12) 0.0302(4) Uani 1 1 d . . .
H21 H 0.7277 0.2821 0.8437 0.036 Uiso 1 1 calc R . .
C22 C 0.65777(14) 0.19857(9) 0.84771(11) 0.0284(4) Uani 1 1 d . . .
C23 C 0.57817(13) 0.17076(9) 0.87075(11) 0.0282(4) Uani 1 1 d . . .
H23 H 0.5241 0.1963 0.8720 0.034 Uiso 1 1 calc R . .
C24 C 0.57309(13) 0.10764(9) 0.89212(11) 0.0279(4) Uani 1 1 d . . .
C25 C 0.65453(14) 0.07134(9) 0.89109(12) 0.0296(4) Uani 1 1 d . . .
C26 C 0.73546(14) 0.09723(10) 0.86745(12) 0.0317(5) Uani 1 1 d . . .
H26 H 0.7900 0.0720 0.8668 0.038 Uiso 1 1 calc R . .
C27 C 0.73605(13) 0.16009(10) 0.84485(12) 0.0311(4) Uani 1 1 d . . .
C28 C 0.48336(13) 0.07761(9) 0.91406(12) 0.0280(4) Uani 1 1 d . . .
H28 H 0.5015 0.0512 0.9611 0.034 Uiso 1 1 calc R . .
C29 C 0.18565(15) 0.18900(10) 0.76564(13) 0.0373(5) Uani 1 1 d . . .
H29A H 0.1421 0.2151 0.7306 0.045 Uiso 1 1 calc R . .
H29B H 0.2477 0.1907 0.7463 0.045 Uiso 1 1 calc R . .
C30 C 0.15122(18) 0.12072(12) 0.76153(17) 0.0509(6) Uani 1 1 d . . .
H30A H 0.1480 0.1056 0.7080 0.076 Uiso 1 1 calc R . .
H30B H 0.0889 0.1186 0.7789 0.076 Uiso 1 1 calc R . .
H30C H 0.1946 0.0942 0.7950 0.076 Uiso 1 1 calc R . .
C31 C 0.40005(15) 0.43947(10) 0.74936(13) 0.0367(5) Uani 1 1 d . . .
H31A H 0.4047 0.4009 0.7179 0.044 Uiso 1 1 calc R . .
H31B H 0.3445 0.4635 0.7266 0.044 Uiso 1 1 calc R . .
C32 C 0.48717(16) 0.47978(11) 0.74507(14) 0.0419(5) Uani 1 1 d . . .
H32A H 0.4925 0.4906 0.6910 0.063 Uiso 1 1 calc R . .
H32B H 0.5427 0.4560 0.7664 0.063 Uiso 1 1 calc R . .
H32C H 0.4824 0.5186 0.7751 0.063 Uiso 1 1 calc R . .
C33 C 0.64915(16) 0.27484(10) 0.73784(13) 0.0374(5) Uani 1 1 d . . .
H33A H 0.6814 0.2393 0.7150 0.045 Uiso 1 1 calc R . .
H33B H 0.5816 0.2713 0.7195 0.045 Uiso 1 1 calc R . .
C34 C 0.68559(19) 0.33680(12) 0.70797(15) 0.0499(6) Uani 1 1 d . . .
H34A H 0.6745 0.3375 0.6513 0.075 Uiso 1 1 calc R . .
H34B H 0.7528 0.3404 0.7245 0.075 Uiso 1 1 calc R . .
H34C H 0.6528 0.3724 0.7289 0.075 Uiso 1 1 calc R . .
C35 C 0.44136(14) 0.03213(9) 0.84988(12) 0.0306(4) Uani 1 1 d . . .
H35A H 0.4213 0.0571 0.8027 0.037 Uiso 1 1 calc R . .
H35B H 0.4908 0.0026 0.8374 0.037 Uiso 1 1 calc R . .
C36 C 0.35839(15) -0.00623(10) 0.87072(14) 0.0370(5) Uani 1 1 d . . .
H36A H 0.3356 -0.0337 0.8272 0.055 Uiso 1 1 calc R . .
H36B H 0.3083 0.0225 0.8820 0.055 Uiso 1 1 calc R . .
H36C H 0.3778 -0.0322 0.9164 0.055 Uiso 1 1 calc R . .
C37 C 0.50536(18) 0.15193(12) 1.13849(13) 0.0468(6) Uani 1 1 d . . .
H37A H 0.5617 0.1337 1.1671 0.070 Uiso 1 1 calc R . .
H37B H 0.4503 0.1389 1.1628 0.070 Uiso 1 1 calc R . .
H37C H 0.5101 0.1982 1.1393 0.070 Uiso 1 1 calc R . .
C38 C -0.04576(15) 0.33092(12) 0.84791(16) 0.0450(6) Uani 1 1 d . . .
H38A H -0.0999 0.3026 0.8457 0.067 Uiso 1 1 calc R . .
H38B H -0.0563 0.3625 0.8066 0.067 Uiso 1 1 calc R . .
H38C H -0.0373 0.3523 0.8982 0.067 Uiso 1 1 calc R . .
C39 C 0.4506(2) 0.43271(15) 1.07067(15) 0.0590(7) Uani 1 1 d . . .
H39A H 0.4032 0.4599 1.0899 0.088 Uiso 1 1 calc R . .
H39B H 0.5117 0.4537 1.0787 0.088 Uiso 1 1 calc R . .
H39C H 0.4537 0.3925 1.0988 0.088 Uiso 1 1 calc R . .
C40 C 0.88889(18) 0.14961(13) 0.8044(2) 0.0621(8) Uani 1 1 d . . .
H40A H 0.9393 0.1758 0.7883 0.093 Uiso 1 1 calc R . .
H40B H 0.8667 0.1203 0.7626 0.093 Uiso 1 1 calc R . .
H40C H 0.9123 0.1255 0.8508 0.093 Uiso 1 1 calc R . .
C41 C 0.23312(17) 0.30156(11) 1.05027(15) 0.0426(5) Uani 1 1 d . . .
H41A H 0.2731 0.3313 1.0249 0.051 Uiso 1 1 calc R . .
H41B H 0.2673 0.2879 1.1002 0.051 Uiso 1 1 calc R . .
C42 C 0.14263(18) 0.33224(11) 1.06296(15) 0.0462(6) Uani 1 1 d . . .
H42A H 0.1118 0.3495 1.0136 0.055 Uiso 1 1 calc R . .
H42B H 0.1002 0.3008 1.0827 0.055 Uiso 1 1 calc R . .
C44 C 0.0784(2) 0.40772(14) 1.1405(2) 0.0724(9) Uani 1 1 d . . .
H44A H 0.0468 0.3761 1.1704 0.087 Uiso 1 1 calc R . .
H44B H 0.0351 0.4195 1.0943 0.087 Uiso 1 1 calc R . .
C45 C 0.1015(2) 0.46464(13) 1.18896(16) 0.0577(7) Uani 1 1 d . A .
H45A H 0.0471 0.4756 1.2163 0.069 Uiso 1 1 calc R . .
H45B H 0.1544 0.4545 1.2286 0.069 Uiso 1 1 calc R . .
C47 C 0.2207(2) 0.51933(15) 1.13412(19) 0.0627(8) Uani 1 1 d . A .
H47A H 0.2390 0.4782 1.1132 0.075 Uiso 1 1 calc R . .
H47B H 0.2599 0.5269 1.1839 0.075 Uiso 1 1 calc R . .
C48 C 0.2350(2) 0.57012(16) 1.07929(19) 0.0725(9) Uani 1 1 d D . .
H48A H 0.2207 0.6107 1.1038 0.087 Uiso 0.721(8) 1 calc PR A 1
H48B H 0.3022 0.5708 1.0722 0.087 Uiso 0.721(8) 1 calc PR A 1
H48C H 0.3009 0.5843 1.0833 0.087 Uiso 0.279(8) 1 calc PR A 2
H48D H 0.1934 0.6068 1.0845 0.087 Uiso 0.279(8) 1 calc PR A 2
O49A O 0.1824(2) 0.56821(15) 1.00345(19) 0.0541(11) Uani 0.721(8) 1 d PD A 1
C50A C 0.2290(3) 0.52411(19) 0.9575(3) 0.0538(13) Uani 0.721(8) 1 d PD A 1
H50A H 0.2300 0.4812 0.9803 0.065 Uiso 0.721(8) 1 calc PR A 1
H50B H 0.2941 0.5377 0.9534 0.065 Uiso 0.721(8) 1 calc PR A 1
O49B O 0.2072(9) 0.5333(6) 1.0079(5) 0.096(4) Uani 0.279(8) 1 d PD A 2
C50B C 0.2061(10) 0.5722(5) 0.9391(6) 0.098(6) Uani 0.279(8) 1 d PD A 2
H50C H 0.2697 0.5871 0.9316 0.118 Uiso 0.279(8) 1 calc PR A 2
H50D H 0.1641 0.6091 0.9410 0.118 Uiso 0.279(8) 1 calc PR A 2
C51 C 0.1686(2) 0.52550(12) 0.87603(17) 0.0550(7) Uani 1 1 d D . .
H51A H 0.1053 0.5082 0.8792 0.066 Uiso 0.721(8) 1 calc PR A 1
H51B H 0.1629 0.5691 0.8554 0.066 Uiso 0.721(8) 1 calc PR A 1
H51C H 0.1283 0.4961 0.9015 0.066 Uiso 0.279(8) 1 calc PR A 2
H51D H 0.1259 0.5505 0.8391 0.066 Uiso 0.279(8) 1 calc PR A 2
C52 C 0.6930(2) 0.26507(13) 1.06499(14) 0.0546(7) Uani 1 1 d . . .
H52A H 0.6309 0.2509 1.0775 0.065 Uiso 1 1 calc R . .
H52B H 0.7105 0.3038 1.0952 0.065 Uiso 1 1 calc R . .
C53 C 0.7638(2) 0.21461(16) 1.08564(18) 0.0669(8) Uani 1 1 d . B .
H53A H 0.7535 0.1962 1.1363 0.080 Uiso 1 1 calc R . .
H53B H 0.7551 0.1805 1.0465 0.080 Uiso 1 1 calc R . .
C55 C 0.8966(2) 0.23934(16) 1.01946(19) 0.0677(8) Uani 1 1 d . B .
H55A H 0.9271 0.2809 1.0146 0.081 Uiso 1 1 calc R . .
H55B H 0.8465 0.2351 0.9757 0.081 Uiso 1 1 calc R . .
C56 C 0.9676(2) 0.18773(13) 1.0143(3) 0.0802(11) Uani 1 1 d D . .
H56A H 1.0155 0.2042 0.9830 0.096 Uiso 0.483(7) 1 calc PR B 1
H56B H 0.9993 0.1807 1.0672 0.096 Uiso 0.483(7) 1 calc PR B 1
H56C H 0.9916 0.1872 0.9632 0.096 Uiso 0.517(7) 1 calc PR B 2
H56D H 1.0207 0.1914 1.0557 0.096 Uiso 0.517(7) 1 calc PR B 2
O57A O 0.9386(5) 0.1267(2) 0.9831(3) 0.0672(17) Uani 0.483(7) 1 d PD B 1
C58A C 0.9346(6) 0.0866(4) 1.0483(5) 0.048(2) Uani 0.483(7) 1 d PD B 1
H58A H 0.9305 0.1127 1.0950 0.057 Uiso 0.483(7) 1 calc PR B 1
H58B H 0.9925 0.0611 1.0568 0.057 Uiso 0.483(7) 1 calc PR B 1
C59A C 0.8522(4) 0.0437(2) 1.0363(3) 0.0393(15) Uani 0.483(7) 1 d PD B 1
H59A H 0.8498 0.0168 1.0826 0.047 Uiso 0.483(7) 1 calc PR B 1
H59B H 0.7939 0.0690 1.0285 0.047 Uiso 0.483(7) 1 calc PR B 1
O57B O 0.9090(2) 0.13158(17) 1.0255(3) 0.0487(14) Uani 0.517(7) 1 d PD B 2
C58B C 0.9654(5) 0.0763(3) 1.0367(5) 0.043(2) Uani 0.517(7) 1 d PD B 2
H58C H 1.0084 0.0805 1.0851 0.052 Uiso 0.517(7) 1 calc PR B 2
H58D H 1.0036 0.0717 0.9932 0.052 Uiso 0.517(7) 1 calc PR B 2
C59B C 0.9059(4) 0.0189(3) 1.0412(2) 0.0459(15) Uani 0.517(7) 1 d PD B 2
H59C H 0.9456 -0.0173 1.0604 0.055 Uiso 0.517(7) 1 calc PR B 2
H59D H 0.8598 0.0265 1.0783 0.055 Uiso 0.517(7) 1 calc PR B 2
C61 C 0.79335(15) -0.04570(10) 0.96386(13) 0.0369(5) Uani 1 1 d . B .
H61A H 0.7652 -0.0489 1.0130 0.044 Uiso 1 1 calc R . .
H61B H 0.8258 -0.0861 0.9560 0.044 Uiso 1 1 calc R . .
C62 C 0.71727(14) -0.03575(10) 0.89824(13) 0.0340(5) Uani 1 1 d . . .
H62A H 0.7457 -0.0214 0.8521 0.041 Uiso 1 1 calc R . .
H62B H 0.6856 -0.0766 0.8854 0.041 Uiso 1 1 calc R . .
O4 O 0.20937(10) 0.24863(7) 1.00192(9) 0.0368(3) Uani 1 1 d . . .
O6 O 0.49675(11) 0.13032(7) 1.06086(8) 0.0394(4) Uani 1 1 d . . .
O11 O 0.21893(11) 0.48711(7) 0.82984(11) 0.0467(4) Uani 1 1 d . A .
O13 O 0.03602(10) 0.29500(7) 0.83803(10) 0.0429(4) Uani 1 1 d . . .
O18 O 0.68888(10) 0.27827(7) 0.98430(8) 0.0378(3) Uani 1 1 d . . .
O20 O 0.42639(11) 0.42126(8) 0.99071(9) 0.0436(4) Uani 1 1 d . . .
O25 O 0.64913(10) 0.00977(7) 0.91590(9) 0.0370(4) Uani 1 1 d . . .
O27 O 0.81382(10) 0.18902(7) 0.82120(10) 0.0407(4) Uani 1 1 d . . .
O43 O 0.16166(13) 0.38108(8) 1.11690(11) 0.0571(5) Uani 1 1 d . . .
O46 O 0.12591(13) 0.51824(9) 1.14570(12) 0.0594(5) Uani 1 1 d . . .
O54 O 0.85643(16) 0.23755(17) 1.08968(13) 0.1005(9) Uani 1 1 d . . .
O60 O 0.85944(10) 0.00451(7) 0.96933(9) 0.0398(4) Uani 1 1 d D . .
O100 O 0.0131(7) 0.4626(5) 0.9850(6) 0.090(3) Uani 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C2 C1 C6 117.13(17) . . ?
C2 C1 C28 122.44(18) . . ?
C6 C1 C28 120.42(18) . . ?
C1 C2 C3 123.81(19) . . ?
C4 C3 C2 116.38(18) . . ?
C4 C3 C7 119.03(17) . . ?
C2 C3 C7 124.59(18) . . ?
O4 C4 C5 121.37(18) . . ?
O4 C4 C3 116.60(18) . . ?
C5 C4 C3 121.95(18) . . ?
C4 C5 C6 119.57(19) . . ?
O6 C6 C5 123.07(18) . . ?
O6 C6 C1 115.97(17) . . ?
C5 C6 C1 120.94(19) . . ?
C3 C7 C8 111.25(17) . . ?
C3 C7 C29 114.99(17) . . ?
C8 C7 C29 109.82(17) . . ?
C9 C8 C13 117.32(19) . . ?
C9 C8 C7 121.87(18) . . ?
C13 C8 C7 120.81(18) . . ?
C8 C9 C10 123.60(19) . . ?
C11 C10 C9 117.09(19) . . ?
C11 C10 C14 120.31(18) . . ?
C9 C10 C14 122.59(18) . . ?
O11 C11 C12 121.69(19) . . ?
O11 C11 C10 116.84(19) . . ?
C12 C11 C10 121.39(19) . . ?
C13 C12 C11 119.68(19) . . ?
O13 C13 C12 123.23(18) . . ?
O13 C13 C8 115.91(18) . . ?
C12 C13 C8 120.86(19) . . ?
C15 C14 C10 111.97(16) . . ?
C15 C14 C31 113.77(17) . . ?
C10 C14 C31 110.99(18) . . ?
C20 C15 C16 117.13(19) . . ?
C20 C15 C14 120.01(18) . . ?
C16 C15 C14 122.86(19) . . ?
C17 C16 C15 123.65(19) . . ?
C16 C17 C18 116.87(18) . . ?
C16 C17 C21 123.61(18) . . ?
C18 C17 C21 119.52(18) . . ?
O18 C18 C19 122.73(19) . . ?
O18 C18 C17 115.78(18) . . ?
C19 C18 C17 121.49(19) . . ?
C18 C19 C20 119.6(2) . . ?
O20 C20 C19 123.27(19) . . ?
O20 C20 C15 115.51(18) . . ?
C19 C20 C15 121.22(19) . . ?
C22 C21 C17 111.96(16) . . ?
C22 C21 C33 109.68(17) . . ?
C17 C21 C33 115.56(17) . . ?
C23 C22 C27 117.40(18) . . ?
C23 C22 C21 122.89(17) . . ?
C27 C22 C21 119.71(17) . . ?
C22 C23 C24 123.71(18) . . ?
C23 C24 C25 116.88(18) . . ?
C23 C24 C28 122.58(17) . . ?
C25 C24 C28 120.53(17) . . ?
O25 C25 C26 122.97(17) . . ?
O25 C25 C24 115.84(17) . . ?
C26 C25 C24 121.18(18) . . ?
C27 C26 C25 119.58(18) . . ?
O27 C27 C26 122.78(18) . . ?
O27 C27 C22 116.00(18) . . ?
C26 C27 C22 121.17(18) . . ?
C1 C28 C24 112.35(16) . . ?
C1 C28 C35 113.25(16) . . ?
C24 C28 C35 110.52(16) . . ?
C30 C29 C7 114.6(2) . . ?
C32 C31 C14 113.13(19) . . ?
C34 C33 C21 114.6(2) . . ?
C36 C35 C28 114.37(17) . . ?
O4 C41 C42 106.01(19) . . ?
O43 C42 C41 108.2(2) . . ?
O43 C44 C45 110.0(3) . . ?
O46 C45 C44 113.4(2) . . ?
O46 C47 C48 108.5(3) . . ?
O49A C48 C47 118.4(3) . . ?
C47 C48 O49B 96.6(5) . . ?
C50A O49A C48 107.2(3) . . ?
O49A C50A C51 104.0(3) . . ?
C50B O49B C48 111.7(8) . . ?
O49B C50B C51 101.2(7) . . ?
O11 C51 C50B 128.5(6) . . ?
O11 C51 C50A 103.7(2) . . ?
O18 C52 C53 109.1(2) . . ?
O54 C53 C52 112.4(3) . . ?
O54 C55 C56 112.4(3) . . ?
O57A C56 C55 120.1(4) . . ?
O57B C56 C55 99.9(3) . . ?
C58A O57A C56 105.7(5) . . ?
O57A C58A C59A 110.9(6) . . ?
O60 C59A C58A 109.4(5) . . ?
C58B O57B C56 110.6(4) . . ?
O57B C58B C59B 110.7(5) . . ?
O60 C59B C58B 110.6(5) . . ?
O60 C61 C62 111.69(17) . . ?
O25 C62 C61 112.85(18) . . ?
C4 O4 C41 117.94(16) . . ?
C6 O6 C37 117.92(17) . . ?
C11 O11 C51 119.04(18) . . ?
C13 O13 C38 117.50(17) . . ?
C18 O18 C52 118.04(17) . . ?
C20 O20 C39 117.82(18) . . ?
C25 O25 C62 120.22(15) . . ?
C27 O27 C40 117.61(17) . . ?
C42 O43 C44 112.2(2) . . ?
C47 O46 C45 113.0(2) . . ?
C55 O54 C53 116.4(3) . . ?
C59B O60 C61 118.4(2) . . ?
C61 O60 C59A 111.9(2) . . ?
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
C1 C2 1.396(3) . ?
C1 C6 1.397(3) . ?
C1 C28 1.524(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.394(3) . ?
C3 C7 1.522(3) . ?
C4 O4 1.381(2) . ?
C4 C5 1.387(3) . ?
C5 C6 1.390(3) . ?
C6 O6 1.375(3) . ?
C7 C8 1.525(3) . ?
C7 C29 1.534(3) . ?
C8 C9 1.388(3) . ?
C8 C13 1.401(3) . ?
C9 C10 1.394(3) . ?
C10 C11 1.391(3) . ?
C10 C14 1.526(3) . ?
C11 O11 1.384(3) . ?
C11 C12 1.390(3) . ?
C12 C13 1.390(3) . ?
C13 O13 1.373(3) . ?
C14 C15 1.517(3) . ?
C14 C31 1.540(3) . ?
C15 C20 1.394(3) . ?
C15 C16 1.396(3) . ?
C16 C17 1.394(3) . ?
C17 C18 1.395(3) . ?
C17 C21 1.523(3) . ?
C18 O18 1.368(2) . ?
C18 C19 1.389(3) . ?
C19 C20 1.391(3) . ?
C20 O20 1.375(2) . ?
C21 C22 1.516(3) . ?
C21 C33 1.532(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.395(3) . ?
C23 C24 1.390(3) . ?
C24 C25 1.403(3) . ?
C24 C28 1.527(3) . ?
C25 O25 1.377(2) . ?
C25 C26 1.392(3) . ?
C26 C27 1.386(3) . ?
C27 O27 1.380(2) . ?
C28 C35 1.543(3) . ?
C29 C30 1.526(3) . ?
C31 C32 1.525(3) . ?
C33 C34 1.525(3) . ?
C35 C36 1.522(3) . ?
C37 O6 1.417(3) . ?
C38 O13 1.428(3) . ?
C39 O20 1.415(3) . ?
C40 O27 1.421(3) . ?
C41 O4 1.418(3) . ?
C41 C42 1.494(3) . ?
C42 O43 1.401(3) . ?
C44 O43 1.427(3) . ?
C44 C45 1.485(4) . ?
C45 O46 1.427(3) . ?
C47 O46 1.403(3) . ?
C47 C48 1.466(5) . ?
C48 O49A 1.444(4) . ?
C48 O49B 1.481(8) . ?
O49A C50A 1.443(4) . ?
C50A C51 1.575(5) . ?
O49B C50B 1.451(8) . ?
C50B C51 1.527(9) . ?
C51 O11 1.401(3) . ?
C52 O18 1.425(3) . ?
C52 C53 1.490(4) . ?
C53 O54 1.413(4) . ?
C55 O54 1.411(4) . ?
C55 C56 1.505(4) . ?
C56 O57A 1.442(5) . ?
C56 O57B 1.482(4) . ?
O57A C58A 1.423(6) . ?
C58A C59A 1.488(7) . ?
C59A O60 1.443(4) . ?
O57B C58B 1.423(5) . ?
C58B C59B 1.492(7) . ?
C59B O60 1.383(4) . ?
C61 O60 1.421(3) . ?
C61 C62 1.502(3) . ?
C62 O25 1.433(2) . ?
O100 O100 1.72(2) 3_567 ?
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 -3.8(3) . . . . ?
C28 C1 C2 C3 176.75(17) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C7 179.49(18) . . . . ?
C2 C3 C4 O4 -173.38(16) . . . . ?
C7 C3 C4 O4 7.0(3) . . . . ?
C2 C3 C4 C5 3.4(3) . . . . ?
C7 C3 C4 C5 -176.25(18) . . . . ?
O4 C4 C5 C6 174.07(18) . . . . ?
C3 C4 C5 C6 -2.6(3) . . . . ?
C4 C5 C6 O6 179.56(18) . . . . ?
C4 C5 C6 C1 -1.7(3) . . . . ?
C2 C1 C6 O6 -176.48(17) . . . . ?
C28 C1 C6 O6 3.0(3) . . . . ?
C2 C1 C6 C5 4.7(3) . . . . ?
C28 C1 C6 C5 -175.87(18) . . . . ?
C4 C3 C7 C8 60.2(2) . . . . ?
C2 C3 C7 C8 -119.5(2) . . . . ?
C4 C3 C7 C29 -174.19(18) . . . . ?
C2 C3 C7 C29 6.2(3) . . . . ?
C3 C7 C8 C9 41.6(3) . . . . ?
C29 C7 C8 C9 -86.9(2) . . . . ?
C3 C7 C8 C13 -138.23(19) . . . . ?
C29 C7 C8 C13 93.3(2) . . . . ?
C13 C8 C9 C10 1.6(3) . . . . ?
C7 C8 C9 C10 -178.2(2) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C8 C9 C10 C14 179.29(19) . . . . ?
C9 C10 C11 O11 -178.65(19) . . . . ?
C14 C10 C11 O11 2.5(3) . . . . ?
C9 C10 C11 C12 -1.8(3) . . . . ?
C14 C10 C11 C12 179.3(2) . . . . ?
O11 C11 C12 C13 177.8(2) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C11 C12 C13 O13 -178.8(2) . . . . ?
C11 C12 C13 C8 1.1(3) . . . . ?
C9 C8 C13 O13 177.48(19) . . . . ?
C7 C8 C13 O13 -2.7(3) . . . . ?
C9 C8 C13 C12 -2.4(3) . . . . ?
C7 C8 C13 C12 177.5(2) . . . . ?
C11 C10 C14 C15 150.2(2) . . . . ?
C9 C10 C14 C15 -28.6(3) . . . . ?
C11 C10 C14 C31 -81.5(2) . . . . ?
C9 C10 C14 C31 99.7(2) . . . . ?
C10 C14 C15 C20 -80.5(2) . . . . ?
C31 C14 C15 C20 152.65(19) . . . . ?
C10 C14 C15 C16 98.5(2) . . . . ?
C31 C14 C15 C16 -28.4(3) . . . . ?
C20 C15 C16 C17 -1.6(3) . . . . ?
C14 C15 C16 C17 179.37(18) . . . . ?
C15 C16 C17 C18 1.4(3) . . . . ?
C15 C16 C17 C21 -178.13(18) . . . . ?
C16 C17 C18 O18 -178.85(17) . . . . ?
C21 C17 C18 O18 0.7(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C21 C17 C18 C19 179.76(18) . . . . ?
O18 C18 C19 C20 177.54(19) . . . . ?
C17 C18 C19 C20 -1.5(3) . . . . ?
C18 C19 C20 O20 -179.55(19) . . . . ?
C18 C19 C20 C15 1.2(3) . . . . ?
C16 C15 C20 O20 -179.00(17) . . . . ?
C14 C15 C20 O20 0.0(3) . . . . ?
C16 C15 C20 C19 0.3(3) . . . . ?
C14 C15 C20 C19 179.32(19) . . . . ?
C16 C17 C21 C22 -118.0(2) . . . . ?
C18 C17 C21 C22 62.5(2) . . . . ?
C16 C17 C21 C33 8.5(3) . . . . ?
C18 C17 C21 C33 -170.98(18) . . . . ?
C17 C21 C22 C23 29.8(3) . . . . ?
C33 C21 C22 C23 -99.9(2) . . . . ?
C17 C21 C22 C27 -150.11(19) . . . . ?
C33 C21 C22 C27 80.2(2) . . . . ?
C27 C22 C23 C24 1.2(3) . . . . ?
C21 C22 C23 C24 -178.75(19) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C22 C23 C24 C28 -177.43(19) . . . . ?
C23 C24 C25 O25 177.11(18) . . . . ?
C28 C24 C25 O25 -4.3(3) . . . . ?
C23 C24 C25 C26 -1.9(3) . . . . ?
C28 C24 C25 C26 176.71(19) . . . . ?
O25 C25 C26 C27 -178.57(19) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C25 C26 C27 O27 179.59(19) . . . . ?
C25 C26 C27 C22 2.1(3) . . . . ?
C23 C22 C27 O27 179.55(18) . . . . ?
C21 C22 C27 O27 -0.5(3) . . . . ?
C23 C22 C27 C26 -2.8(3) . . . . ?
C21 C22 C27 C26 177.13(19) . . . . ?
C2 C1 C28 C24 95.9(2) . . . . ?
C6 C1 C28 C24 -83.5(2) . . . . ?
C2 C1 C28 C35 -30.2(3) . . . . ?
C6 C1 C28 C35 150.37(18) . . . . ?
C23 C24 C28 C1 -19.5(3) . . . . ?
C25 C24 C28 C1 162.00(18) . . . . ?
C23 C24 C28 C35 108.1(2) . . . . ?
C25 C24 C28 C35 -70.4(2) . . . . ?
C3 C7 C29 C30 70.8(2) . . . . ?
C8 C7 C29 C30 -162.88(19) . . . . ?
C15 C14 C31 C32 -59.6(2) . . . . ?
C10 C14 C31 C32 173.04(17) . . . . ?
C22 C21 C33 C34 -159.44(19) . . . . ?
C17 C21 C33 C34 72.9(2) . . . . ?
C1 C28 C35 C36 -60.1(2) . . . . ?
C24 C28 C35 C36 172.86(17) . . . . ?
O4 C41 C42 O43 174.01(19) . . . . ?
O43 C44 C45 O46 73.8(3) . . . . ?
O46 C47 C48 O49A -58.5(4) . . . . ?
O46 C47 C48 O49B -84.1(6) . . . . ?
C47 C48 O49A C50A -80.1(4) . . . . ?
O49B C48 O49A C50A -27.2(8) . . . . ?
C48 O49A C50A C51 -179.2(3) . . . . ?
O49A C48 O49B C50B 40.4(8) . . . . ?
C47 C48 O49B C50B 175.4(11) . . . . ?
C48 O49B C50B C51 -175.6(8) . . . . ?
O49B C50B C51 O11 -94.9(10) . . . . ?
O49B C50B C51 C50A -30.9(7) . . . . ?
O49A C50A C51 O11 174.8(3) . . . . ?
O49A C50A C51 C50B 41.2(7) . . . . ?
O18 C52 C53 O54 76.0(3) . . . . ?
O54 C55 C56 O57A 88.6(5) . . . . ?
O54 C55 C56 O57B 56.9(4) . . . . ?
O57B C56 O57A C58A -38.7(5) . . . . ?
C55 C56 O57A C58A -101.0(7) . . . . ?
C56 O57A C58A C59A 140.3(5) . . . . ?
O57A C58A C59A O60 60.6(8) . . . . ?
O57A C56 O57B C58B 61.4(6) . . . . ?
C55 C56 O57B C58B -169.6(6) . . . . ?
C56 O57B C58B C59B -175.2(5) . . . . ?
O57B C58B C59B O60 71.6(7) . . . . ?
O60 C61 C62 O25 -77.2(2) . . . . ?
C5 C4 O4 C41 45.8(3) . . . . ?
C3 C4 O4 C41 -137.4(2) . . . . ?
C42 C41 O4 C4 179.38(18) . . . . ?
C5 C6 O6 C37 1.2(3) . . . . ?
C1 C6 O6 C37 -177.65(19) . . . . ?
C12 C11 O11 C51 44.7(3) . . . . ?
C10 C11 O11 C51 -138.5(2) . . . . ?
C50B C51 O11 C11 118.0(6) . . . . ?
C50A C51 O11 C11 80.0(3) . . . . ?
C12 C13 O13 C38 -10.0(3) . . . . ?
C8 C13 O13 C38 170.2(2) . . . . ?
C19 C18 O18 C52 18.7(3) . . . . ?
C17 C18 O18 C52 -162.2(2) . . . . ?
C53 C52 O18 C18 165.1(2) . . . . ?
C19 C20 O20 C39 10.5(3) . . . . ?
C15 C20 O20 C39 -170.2(2) . . . . ?
C26 C25 O25 C62 -17.8(3) . . . . ?
C24 C25 O25 C62 163.24(18) . . . . ?
C61 C62 O25 C25 98.1(2) . . . . ?
C26 C27 O27 C40 13.2(3) . . . . ?
C22 C27 O27 C40 -169.2(2) . . . . ?
C41 C42 O43 C44 -172.2(2) . . . . ?
C45 C44 O43 C42 -172.3(2) . . . . ?
C48 C47 O46 C45 171.1(2) . . . . ?
C44 C45 O46 C47 -85.6(3) . . . . ?
C56 C55 O54 C53 -105.6(3) . . . . ?
C52 C53 O54 C55 -85.8(4) . . . . ?
C58B C59B O60 C61 -174.8(3) . . . . ?
C58B C59B O60 C59A -84.8(6) . . . . ?
C62 C61 O60 C59B 150.9(3) . . . . ?
C62 C61 O60 C59A 109.0(3) . . . . ?
C58A C59A O60 C59B 59.7(5) . . . . ?
C58A C59A O60 C61 168.3(4) . . . . ?
