#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501943.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_4501943
loop_
_publ_author_name
'Momose, Aaron Alexander'
'Bosch, Eric'
_publ_section_title
;
 Serendipity in the Crystallization of a Series of
 C-Alkylcalix[4]resorcinarenes from Alcoholic Solvents
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4043
_journal_paper_doi               10.1021/cg100737c
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         '2.5(C4 H10 O), 2(C H4 O), C44 H56 O8'
_chemical_formula_sum            'C56 H89 O12.5'
_chemical_formula_weight         962.27
_chemical_name_common
; 
C-Butylresorcinarene complex with t-butanol and methanol 
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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
_cell_angle_alpha                106.670(2)
_cell_angle_beta                 107.365(2)
_cell_angle_gamma                104.3930(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6157(11)
_cell_length_b                   15.0200(12)
_cell_length_c                   15.481(2)
_cell_measurement_reflns_used    2505
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.24
_cell_measurement_theta_min      2.26
_cell_volume                     2892.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31441
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9804
_exptl_absorpt_correction_T_min  0.9599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         10192
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0662P)²+0.9044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                5477
_reflns_number_total             10192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100737c_si_001.cif
_cod_data_source_block           com08
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2892.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C56 H89 O12.50'
_cod_database_code               4501943
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
O1 O 0.65143(18) 0.76420(18) 0.68178(16) 0.0470(6) Uani 1 1 d D
C1 C 0.4473(2) 0.6227(2) 0.4356(2) 0.0302(7) Uani 1 1 d .
H1 H 0.4393 0.5880 0.3703 0.036 Uiso 1 1 calc R
O2 O 0.29248(18) 0.68935(17) 0.57309(17) 0.0433(6) Uani 1 1 d D
C2 C 0.5466(2) 0.6674(2) 0.5091(2) 0.0306(7) Uani 1 1 d .
O3 O 0.14528(16) 0.69669(16) 0.42393(15) 0.0414(6) Uani 1 1 d .
H3O H 0.1146 0.7362 0.4357 0.050 Uiso 1 1 calc R
C3 C 0.5552(2) 0.7182(2) 0.6040(2) 0.0336(7) Uani 1 1 d .
O4 O 0.14827(18) 0.82961(17) 0.17844(17) 0.0415(6) Uani 1 1 d D
C4 C 0.4706(2) 0.7242(2) 0.6234(2) 0.0378(8) Uani 1 1 d .
H4 H 0.4785 0.7591 0.6886 0.045 Uiso 1 1 calc R
O5 O 0.29459(17) 0.91260(19) 0.12584(17) 0.0421(6) Uani 1 1 d .
C5 C 0.3740(2) 0.6791(2) 0.5477(2) 0.0326(7) Uani 1 1 d .
O6 O 0.65671(17) 0.98927(18) 0.22146(18) 0.0468(6) Uani 1 1 d .
C6 C 0.3593(2) 0.6257(2) 0.4517(2) 0.0285(7) Uani 1 1 d .
O7 O 0.79076(18) 0.98495(16) 0.37735(18) 0.0442(6) Uani 1 1 d .
C7 C 0.2527(2) 0.5737(2) 0.3690(2) 0.0306(7) Uani 1 1 d .
H7 H 0.2030 0.5613 0.4006 0.037 Uiso 1 1 calc R
O8 O 0.78698(19) 0.85820(18) 0.62349(16) 0.0479(6) Uani 1 1 d D
C8 C 0.2248(2) 0.6407(2) 0.3164(2) 0.0287(7) Uani 1 1 d .
O9 O 0.6688(2) 0.89773(19) 0.84902(18) 0.0673(8) Uani 1 1 d .
H9 H 0.6787 0.8578 0.8055 0.081 Uiso 1 1 calc R
C9 C 0.1725(2) 0.7013(2) 0.3465(2) 0.0314(7) Uani 1 1 d .
O10 O 0.32983(18) 0.82677(16) 0.75598(16) 0.0530(6) Uani 1 1 d .
H10O H 0.3305 0.7833 0.7081 0.064 Uiso 1 1 calc R
C10 C 0.1481(2) 0.7644(2) 0.3013(2) 0.0330(7) Uani 1 1 d .
H10 H 0.1133 0.8057 0.3235 0.040 Uiso 1 1 calc R
O11 O 0.0709(2) 0.8336(2) 0.4861(2) 0.0580(7) Uani 1 1 d .
C11 C 0.1751(2) 0.7665(2) 0.2235(2) 0.0309(7) Uani 1 1 d .
O12 O 0.07126(18) 0.95923(19) 0.26245(17) 0.0489(6) Uani 1 1 d D
C12 C 0.2260(2) 0.7073(2) 0.1888(2) 0.0285(7) Uani 1 1 d .
O13 O 0.4837(9) 0.9019(8) 0.4326(9) 0.177(4) Uani 0.50 1 d P
H13O H 0.4203 0.8689 0.4018 0.212 Uiso 0.50 1 calc PR
C13 C 0.2506(2) 0.6467(2) 0.2384(2) 0.0301(7) Uani 1 1 d .
H13 H 0.2873 0.6069 0.2174 0.036 Uiso 1 1 calc R
C14 C 0.2542(2) 0.7088(2) 0.1019(2) 0.0296(7) Uani 1 1 d .
H14 H 0.2059 0.7338 0.0636 0.035 Uiso 1 1 calc R
C15 C 0.3620(2) 0.7843(2) 0.1355(2) 0.0286(7) Uani 1 1 d .
C16 C 0.3778(2) 0.8823(2) 0.1453(2) 0.0314(7) Uani 1 1 d .
C17 C 0.4750(2) 0.9505(2) 0.1729(2) 0.0361(8) Uani 1 1 d .
H17 H 0.4839 1.0170 0.1781 0.043 Uiso 1 1 calc R
C18 C 0.5588(2) 0.9216(2) 0.1929(2) 0.0335(7) Uani 1 1 d .
C19 C 0.5482(2) 0.8250(2) 0.1876(2) 0.0289(7) Uani 1 1 d .
C20 C 0.4490(2) 0.7588(2) 0.1585(2) 0.0271(7) Uani 1 1 d .
H20 H 0.4400 0.6926 0.1541 0.033 Uiso 1 1 calc R
C21 C 0.6427(2) 0.7965(2) 0.2173(2) 0.0291(7) Uani 1 1 d .
H21 H 0.6985 0.8452 0.2112 0.035 Uiso 1 1 calc R
C22 C 0.6804(2) 0.8125(2) 0.3263(2) 0.0291(7) Uani 1 1 d .
C23 C 0.7505(2) 0.9047(2) 0.3993(2) 0.0325(7) Uani 1 1 d .
C24 C 0.7844(2) 0.9191(2) 0.4974(2) 0.0360(8) Uani 1 1 d .
H24 H 0.8319 0.9824 0.5462 0.043 Uiso 1 1 calc R
C25 C 0.7497(2) 0.8421(2) 0.5245(2) 0.0333(7) Uani 1 1 d .
C26 C 0.6795(2) 0.7488(2) 0.4554(2) 0.0282(7) Uani 1 1 d .
C27 C 0.6460(2) 0.7375(2) 0.3576(2) 0.0291(7) Uani 1 1 d .
H27 H 0.5967 0.6748 0.3093 0.035 Uiso 1 1 calc R
C28 C 0.6413(2) 0.6645(2) 0.4873(2) 0.0303(7) Uani 1 1 d .
H28 H 0.6969 0.6788 0.5513 0.036 Uiso 1 1 calc R
C29 C 0.2382(2) 0.4705(2) 0.2978(2) 0.0352(7) Uani 1 1 d .
H29A H 0.2801 0.4798 0.2591 0.042 Uiso 1 1 calc R
H29B H 0.2637 0.4329 0.3365 0.042 Uiso 1 1 calc R
C30 C 0.1267(3) 0.4099(2) 0.2281(3) 0.0486(9) Uani 1 1 d .
H30A H 0.1026 0.4456 0.1867 0.058 Uiso 1 1 calc R
H30B H 0.0842 0.4043 0.2669 0.058 Uiso 1 1 calc R
C31 C 0.1106(3) 0.3049(3) 0.1614(3) 0.0742(13) Uani 1 1 d D
H31A H 0.1532 0.3103 0.1227 0.089 Uiso 1 1 calc R
H31B H 0.1340 0.2688 0.2026 0.089 Uiso 1 1 calc R
C32 C -0.0003(4) 0.2459(4) 0.0921(4) 0.1129(19) Uani 1 1 d D
H32A H -0.0431 0.2413 0.1300 0.169 Uiso 1 1 calc R
H32B H -0.0073 0.1786 0.0528 0.169 Uiso 1 1 calc R
H32C H -0.0228 0.2793 0.0485 0.169 Uiso 1 1 calc R
C33 C 0.2359(2) 0.6045(2) 0.0305(2) 0.0328(7) Uani 1 1 d .
H33A H 0.2612 0.6115 -0.0207 0.039 Uiso 1 1 calc R
H33B H 0.2762 0.5731 0.0670 0.039 Uiso 1 1 calc R
C34 C 0.1230(2) 0.5367(2) -0.0187(2) 0.0495(9) Uani 1 1 d .
H34A H 0.0979 0.5313 0.0331 0.059 Uiso 1 1 calc R
H34B H 0.0834 0.5684 -0.0553 0.059 Uiso 1 1 calc R
C35 C 0.1006(3) 0.4327(3) -0.0885(3) 0.0597(11) Uani 1 1 d .
H35A H 0.1423 0.4020 -0.0526 0.072 Uiso 1 1 calc R
H35B H 0.0272 0.3922 -0.1098 0.072 Uiso 1 1 calc R
C36 C 0.1224(4) 0.4280(3) -0.1787(3) 0.0845(14) Uani 1 1 d .
H36A H 0.0845 0.4616 -0.2130 0.127 Uiso 1 1 calc R
H36B H 0.1003 0.3581 -0.2225 0.127 Uiso 1 1 calc R
H36C H 0.1964 0.4613 -0.1591 0.127 Uiso 1 1 calc R
C37 C 0.6285(2) 0.6931(2) 0.1495(2) 0.0349(7) Uani 1 1 d .
H37A H 0.6930 0.6807 0.1736 0.042 Uiso 1 1 calc R
H37B H 0.5734 0.6424 0.1532 0.042 Uiso 1 1 calc R
C38 C 0.6012(3) 0.6794(2) 0.0427(2) 0.0428(8) Uani 1 1 d .
H38A H 0.5293 0.6755 0.0141 0.051 Uiso 1 1 calc R
H38B H 0.6462 0.7392 0.0404 0.051 Uiso 1 1 calc R
C39 C 0.6113(3) 0.5888(3) -0.0199(3) 0.0609(11) Uani 1 1 d .
H39A H 0.5712 0.5298 -0.0126 0.073 Uiso 1 1 calc R
H39B H 0.6845 0.5958 0.0056 0.073 Uiso 1 1 calc R
C40 C 0.5764(4) 0.5691(3) -0.1274(3) 0.0786(13) Uani 1 1 d .
H40A H 0.5032 0.5595 -0.1544 0.118 Uiso 1 1 calc R
H40B H 0.5863 0.5088 -0.1618 0.118 Uiso 1 1 calc R
H40C H 0.6167 0.6261 -0.1361 0.118 Uiso 1 1 calc R
C41 C 0.6260(2) 0.5610(2) 0.4172(2) 0.0371(8) Uani 1 1 d .
H41A H 0.6049 0.5113 0.4447 0.045 Uiso 1 1 calc R
H41B H 0.5694 0.5425 0.3533 0.045 Uiso 1 1 calc R
C42 C 0.7224(3) 0.5555(2) 0.3994(2) 0.0459(9) Uani 1 1 d .
H42A H 0.7089 0.4850 0.3609 0.055 Uiso 1 1 calc R
H42B H 0.7339 0.5937 0.3586 0.055 Uiso 1 1 calc R
C43 C 0.8196(3) 0.5941(3) 0.4897(3) 0.0512(9) Uani 1 1 d .
H43A H 0.8058 0.5633 0.5354 0.061 Uiso 1 1 calc R
H43B H 0.8397 0.6671 0.5231 0.061 Uiso 1 1 calc R
C44 C 0.9094(3) 0.5730(3) 0.4687(3) 0.0793(13) Uani 1 1 d .
H44A H 0.8942 0.5009 0.4446 0.119 Uiso 1 1 calc R
H44B H 0.9722 0.6069 0.5292 0.119 Uiso 1 1 calc R
H44C H 0.9195 0.5976 0.4188 0.119 Uiso 1 1 calc R
C45 C 0.6883(6) 0.8751(4) 0.9275(4) 0.142(3) Uani 1 1 d .
H45A H 0.7540 0.9243 0.9795 0.213 Uiso 1 1 calc R
H45B H 0.6924 0.8085 0.9103 0.213 Uiso 1 1 calc R
H45C H 0.6330 0.8756 0.9509 0.213 Uiso 1 1 calc R
C46 C 0.3554(7) 0.7219(6) 0.8411(6) 0.187(4) Uani 1 1 d .
H46A H 0.3602 0.6794 0.7827 0.280 Uiso 1 1 calc R
H46B H 0.3237 0.6801 0.8705 0.280 Uiso 1 1 calc R
H46C H 0.4246 0.7680 0.8890 0.280 Uiso 1 1 calc R
C47 C 0.2914(4) 0.7799(3) 0.8127(3) 0.0650(12) Uani 1 1 d .
C48 C 0.2908(4) 0.8595(4) 0.8958(3) 0.0975(17) Uani 1 1 d .
H48A H 0.3617 0.9050 0.9391 0.146 Uiso 1 1 calc R
H48B H 0.2591 0.8290 0.9330 0.146 Uiso 1 1 calc R
H48C H 0.2511 0.8968 0.8701 0.146 Uiso 1 1 calc R
C49 C 0.1834(5) 0.7086(5) 0.7486(5) 0.188(4) Uani 1 1 d .
H49A H 0.1421 0.7445 0.7223 0.281 Uiso 1 1 calc R
H49B H 0.1537 0.6790 0.7875 0.281 Uiso 1 1 calc R
H49C H 0.1836 0.6558 0.6942 0.281 Uiso 1 1 calc R
C50 C -0.0270(3) 0.8362(3) 0.4485(3) 0.0782(13) Uani 1 1 d .
H50A H -0.0503 0.8551 0.5018 0.117 Uiso 1 1 calc R
H50B H -0.0748 0.7701 0.3990 0.117 Uiso 1 1 calc R
H50C H -0.0249 0.8853 0.4182 0.117 Uiso 1 1 calc R
C51 C -0.0974(3) 0.8530(3) 0.1456(3) 0.0854(15) Uani 1 1 d .
H51A H -0.0690 0.8087 0.1114 0.128 Uiso 1 1 calc R
H51B H -0.1611 0.8499 0.0981 0.128 Uiso 1 1 calc R
H51C H -0.1120 0.8317 0.1958 0.128 Uiso 1 1 calc R
C52 C -0.0206(3) 0.9581(3) 0.1936(3) 0.0472(9) Uani 1 1 d .
C53 C 0.0085(4) 0.9931(4) 0.1193(3) 0.0889(15) Uani 1 1 d .
H53A H 0.0624 1.0599 0.1536 0.133 Uiso 1 1 calc R
H53B H -0.0522 0.9954 0.0724 0.133 Uiso 1 1 calc R
H53C H 0.0340 0.9465 0.0839 0.133 Uiso 1 1 calc R
C54 C -0.0570(4) 1.0297(4) 0.2509(4) 0.0953(16) Uani 1 1 d .
H54A H -0.0723 1.0077 0.3005 0.143 Uiso 1 1 calc R
H54B H -0.1194 1.0318 0.2062 0.143 Uiso 1 1 calc R
H54C H -0.0031 1.0964 0.2835 0.143 Uiso 1 1 calc R
C55 C 0.5818(10) 1.0438(12) 0.4642(10) 0.231(7) Uani 0.75 1 d P
H55A H 0.6507 1.0593 0.5125 0.347 Uiso 0.75 1 calc PR
H55B H 0.5760 1.1050 0.4566 0.347 Uiso 0.75 1 calc PR
H55C H 0.5708 0.9950 0.4008 0.347 Uiso 0.75 1 calc PR
C56 C 0.5000 1.0000 0.5000 0.154(4) Uani 1 2 d S
C57 C 0.4116(10) 1.0111(11) 0.4129(9) 0.214(6) Uani 0.75 1 d P
H57A H 0.4314 1.0061 0.3571 0.321 Uiso 0.75 1 calc PR
H57B H 0.4053 1.0760 0.4385 0.321 Uiso 0.75 1 calc PR
H57C H 0.3453 0.9577 0.3914 0.321 Uiso 0.75 1 calc PR
H2O H 0.242(3) 0.690(4) 0.527(3) 0.12(2) Uiso 1 1 d D
H7O H 0.746(3) 0.985(3) 0.323(3) 0.092(16) Uiso 1 1 d .
H6O H 0.657(4) 1.050(4) 0.228(3) 0.113(19) Uiso 1 1 d .
H11O H 0.114(3) 0.889(3) 0.536(3) 0.099(17) Uiso 1 1 d .
H8O H 0.833(4) 0.916(2) 0.662(4) 0.17(3) Uiso 1 1 d D
H1O H 0.695(3) 0.801(3) 0.669(4) 0.14(2) Uiso 1 1 d D
H12O H 0.102(4) 0.924(4) 0.240(4) 0.18(3) Uiso 1 1 d D
H5O H 0.310(5) 0.973(5) 0.139(5) 0.17(3) Uiso 1 1 d .
H4O H 0.198(4) 0.859(5) 0.167(6) 0.23(4) Uiso 1 1 d D
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
C6 C1 C2 124.1(3) . .
C1 C2 C3 116.2(3) . .
C1 C2 C28 122.2(3) . .
C3 C2 C28 121.5(3) . .
C4 C3 O1 118.3(3) . .
C4 C3 C2 121.8(3) . .
O1 C3 C2 119.9(3) . .
C3 C4 C5 119.6(3) . .
C4 C5 O2 116.2(3) . .
C4 C5 C6 121.7(3) . .
O2 C5 C6 122.1(3) . .
C1 C6 C5 116.5(3) . .
C1 C6 C7 121.9(3) . .
C5 C6 C7 121.6(3) . .
C6 C7 C8 111.7(2) . .
C6 C7 C29 112.5(2) . .
C8 C7 C29 112.8(2) . .
C13 C8 C9 116.4(3) . .
C13 C8 C7 122.9(3) . .
C9 C8 C7 120.6(3) . .
C10 C9 O3 120.5(3) . .
C10 C9 C8 121.8(3) . .
O3 C9 C8 117.8(3) . .
C11 C10 C9 119.1(3) . .
C10 C11 C12 122.3(3) . .
C10 C11 O4 117.9(3) . .
C12 C11 O4 119.8(3) . .
C11 C12 C13 116.2(3) . .
C11 C12 C14 122.0(3) . .
C13 C12 C14 121.8(2) . .
C8 C13 C12 124.2(3) . .
C15 C14 C12 111.5(2) . .
C15 C14 C33 113.3(2) . .
C12 C14 C33 113.4(2) . .
C16 C15 C20 116.9(3) . .
C16 C15 C14 121.2(3) . .
C20 C15 C14 121.9(2) . .
C17 C16 O5 119.0(3) . .
C17 C16 C15 121.5(3) . .
O5 C16 C15 119.5(3) . .
C18 C17 C16 119.7(3) . .
C17 C18 O6 120.3(3) . .
C17 C18 C19 121.4(3) . .
O6 C18 C19 118.2(3) . .
C20 C19 C18 116.9(3) . .
C20 C19 C21 122.4(2) . .
C18 C19 C21 120.7(3) . .
C19 C20 C15 123.6(3) . .
C19 C21 C37 113.9(2) . .
C19 C21 C22 110.4(2) . .
C37 C21 C22 113.5(2) . .
C27 C22 C23 116.7(3) . .
C27 C22 C21 122.3(3) . .
C23 C22 C21 121.0(3) . .
C24 C23 O7 116.9(3) . .
C24 C23 C22 121.0(3) . .
O7 C23 C22 122.1(3) . .
C25 C24 C23 120.1(3) . .
C24 C25 O8 118.7(3) . .
C24 C25 C26 121.7(3) . .
O8 C25 C26 119.6(3) . .
C25 C26 C27 116.6(3) . .
C25 C26 C28 120.8(3) . .
C27 C26 C28 122.6(3) . .
C26 C27 C22 123.9(3) . .
C26 C28 C2 110.9(2) . .
C26 C28 C41 113.9(2) . .
C2 C28 C41 113.1(2) . .
C30 C29 C7 112.6(3) . .
C29 C30 C31 113.0(3) . .
C32 C31 C30 112.4(4) . .
C34 C33 C14 112.6(2) . .
C35 C34 C33 114.9(3) . .
C36 C35 C34 114.7(3) . .
C38 C37 C21 114.1(2) . .
C39 C38 C37 114.7(3) . .
C38 C39 C40 115.6(3) . .
C42 C41 C28 113.6(3) . .
C43 C42 C41 115.9(3) . .
C42 C43 C44 113.7(3) . .
O10 C47 C46 107.9(4) . .
O10 C47 C48 107.5(3) . .
C46 C47 C48 115.4(5) . .
O10 C47 C49 108.1(4) . .
C46 C47 C49 108.4(5) . .
C48 C47 C49 109.3(4) . .
O12 C52 C54 106.9(3) . .
O12 C52 C51 107.6(3) . .
C54 C52 C51 112.5(4) . .
O12 C52 C53 107.4(3) . .
C54 C52 C53 110.6(4) . .
C51 C52 C53 111.5(3) . .
O13 C56 O13 179.997(5) . 2_676
O13 C56 C55 92.5(8) . 2_676
O13 C56 C55 87.5(8) 2_676 2_676
O13 C56 C55 87.5(8) . .
O13 C56 C55 92.5(8) 2_676 .
C55 C56 C55 179.998(3) 2_676 .
O13 C56 C57 90.3(7) . .
O13 C56 C57 89.7(7) 2_676 .
C55 C56 C57 90.5(6) 2_676 .
C55 C56 C57 89.5(6) . .
O13 C56 C57 89.7(7) . 2_676
O13 C56 C57 90.3(7) 2_676 2_676
C55 C56 C57 89.5(6) 2_676 2_676
C55 C56 C57 90.5(6) . 2_676
C57 C56 C57 180.0(8) . 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.391(4) .
C1 C6 1.390(4) .
C1 C2 1.394(4) .
O2 C5 1.390(4) .
C2 C3 1.398(4) .
C2 C28 1.526(4) .
O3 C9 1.385(3) .
C3 C4 1.375(4) .
O4 C11 1.393(3) .
C4 C5 1.381(4) .
O5 C16 1.383(3) .
C5 C6 1.393(4) .
O6 C18 1.386(3) .
C6 C7 1.520(4) .
O7 C23 1.384(3) .
C7 C8 1.523(4) .
C7 C29 1.542(4) .
O8 C25 1.388(3) .
C8 C13 1.388(4) .
C8 C9 1.395(4) .
O9 C45 1.324(5) .
C9 C10 1.383(4) .
O10 C47 1.426(4) .
C10 C11 1.381(4) .
O11 C50 1.389(4) .
C11 C12 1.387(4) .
O12 C52 1.437(4) .
C12 C13 1.396(4) .
C12 C14 1.525(4) .
O13 C56 1.454(9) .
C14 C15 1.524(4) .
C14 C33 1.540(4) .
C15 C16 1.388(4) .
C15 C20 1.393(4) .
C16 C17 1.382(4) .
C17 C18 1.379(4) .
C18 C19 1.395(4) .
C19 C20 1.389(4) .
C19 C21 1.527(4) .
C21 C37 1.527(4) .
C21 C22 1.534(4) .
C22 C27 1.391(4) .
C22 C23 1.397(4) .
C23 C24 1.381(4) .
C24 C25 1.374(4) .
C25 C26 1.389(4) .
C26 C27 1.390(4) .
C26 C28 1.526(4) .
C28 C41 1.537(4) .
C29 C30 1.516(4) .
C30 C31 1.530(5) .
C31 C32 1.505(6) .
C33 C34 1.520(4) .
C34 C35 1.510(4) .
C35 C36 1.508(5) .
C37 C38 1.519(4) .
C38 C39 1.497(4) .
C39 C40 1.501(5) .
C41 C42 1.530(4) .
C42 C43 1.500(5) .
C43 C44 1.528(5) .
C46 C47 1.487(7) .
C47 C48 1.488(5) .
C47 C49 1.496(7) .
C51 C52 1.501(5) .
C52 C54 1.498(5) .
C52 C53 1.519(5) .
C55 C56 1.544(13) .
C56 O13 1.454(9) 2_676
C56 C55 1.544(14) 2_676
C56 C57 1.646(13) .
C56 C57 1.646(13) 2_676
