#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501940.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_4501940
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         'C52 H72 O8, 4.5(C4 H10 O'
_chemical_formula_sum            'C70 H117 O12.5'
_chemical_formula_weight         1158.64
_chemical_name_common
; 
C-Hexylresorcinarene complex with t-butanol
;
_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                111.205(2)
_cell_angle_beta                 100.202(2)
_cell_angle_gamma                102.036(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1627(18)
_cell_length_b                   15.7027(18)
_cell_length_c                   17.246(2)
_cell_measurement_reflns_used    5733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.28
_cell_volume                     3597.5(7)
_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      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45359
_diffrn_reflns_theta_full        27.32
_diffrn_reflns_theta_max         27.32
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1274
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.059
_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     785
_refine_ls_number_reflns         15963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0649
_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)+(0.0857P)²+0.2527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1825
_reflns_number_gt                8988
_reflns_number_total             15963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100737c_si_001.cif
_cod_data_source_block           com05
_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        3597.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C70 H117 O12.50'
_cod_database_code               4501940
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 0.35025(12) 0.13692(11) 0.04637(10) 0.0253(4) Uani 1 1 d .
H1O H 0.3395 0.1872 0.0764 0.030 Uiso 1 1 calc R
C1 C 0.31045(15) 0.02019(16) 0.19206(15) 0.0176(5) Uani 1 1 d .
H1 H 0.3122 0.0362 0.2511 0.021 Uiso 1 1 calc R
O2 O 0.25724(12) -0.19260(11) -0.00681(10) 0.0243(4) Uani 1 1 d .
H2O H 0.2575 -0.1968 -0.0567 0.029 Uiso 1 1 calc R
C2 C 0.33448(15) 0.09467(16) 0.16675(15) 0.0169(5) Uani 1 1 d .
O3 O 0.11477(11) -0.30671(11) 0.01110(10) 0.0234(4) Uani 1 1 d .
H3O H 0.1610 -0.2713 0.0059 0.028 Uiso 1 1 calc R
C3 C 0.32805(16) 0.06933(16) 0.07900(15) 0.0186(5) Uani 1 1 d .
O4 O -0.13805(11) -0.25871(12) 0.12698(11) 0.0250(4) Uani 1 1 d .
H4O H -0.1546 -0.2127 0.1572 0.030 Uiso 1 1 calc R
C4 C 0.30187(16) -0.02574(17) 0.02117(15) 0.0207(5) Uani 1 1 d .
H4 H 0.2983 -0.0419 -0.0382 0.025 Uiso 1 1 calc R
O5 O -0.19602(11) -0.11126(11) 0.21391(11) 0.0250(4) Uani 1 1 d .
H5O H -0.2443 -0.1073 0.1846 0.030 Uiso 1 1 calc R
C5 C 0.28101(15) -0.09710(16) 0.04972(15) 0.0183(5) Uani 1 1 d .
O6 O -0.09771(11) 0.21883(12) 0.26872(12) 0.0257(4) Uani 1 1 d .
H6O H -0.0505 0.2568 0.2673 0.031 Uiso 1 1 calc R
C6 C 0.28407(15) -0.07594(16) 0.13638(15) 0.0180(5) Uani 1 1 d .
O7 O 0.04750(11) 0.33431(12) 0.25474(11) 0.0229(4) Uani 1 1 d .
H7O H 0.0370 0.3580 0.2187 0.027 Uiso 1 1 calc R
C7 C 0.25705(15) -0.15540(16) 0.16678(14) 0.0176(5) Uani 1 1 d .
H7 H 0.2699 -0.2127 0.1264 0.021 Uiso 1 1 calc R
O8 O 0.30590(11) 0.29564(12) 0.13269(10) 0.0230(4) Uani 1 1 d .
H8O H 0.2802 0.3205 0.1030 0.028 Uiso 1 1 calc R
C8 C 0.15137(15) -0.18369(16) 0.15741(15) 0.0180(5) Uani 1 1 d .
O9 O 0.34812(11) 0.10386(14) -0.12188(11) 0.0301(4) Uani 1 1 d .
H9O H 0.3557 0.1137 -0.0696 0.036 Uiso 1 1 calc R
C9 C 0.08714(16) -0.25409(16) 0.08111(15) 0.0185(5) Uani 1 1 d .
O10 O 0.26231(12) -0.21258(12) -0.16424(11) 0.0259(4) Uani 1 1 d .
H10O H 0.2135 -0.2105 -0.1944 0.031 Uiso 1 1 calc R
C10 C -0.00848(16) -0.27647(16) 0.07289(15) 0.0205(5) Uani 1 1 d .
H10 H -0.0513 -0.3239 0.0202 0.025 Uiso 1 1 calc R
O11 O 0.00979(12) 0.41576(11) 0.15123(11) 0.0271(4) Uani 1 1 d .
H11O H -0.0267 0.3903 0.1009 0.033 Uiso 1 1 calc R
C11 C -0.04177(15) -0.23034(16) 0.14063(15) 0.0191(5) Uani 1 1 d .
O12 O 0.25227(11) 0.38752(12) 0.03934(10) 0.0239(4) Uani 1 1 d .
H12O H 0.2151 0.3501 -0.0093 0.029 Uiso 1 1 calc R
C12 C 0.01906(16) -0.16067(16) 0.21937(15) 0.0182(5) Uani 1 1 d .
O13 O 0.0535(6) 0.0121(7) 0.0840(5) 0.139(3) Uani 0.50 1 d P
H13O H 0.1045 0.0554 0.1005 0.166 Uiso 0.50 1 calc PR
C13 C 0.11460(15) -0.13871(16) 0.22423(15) 0.0181(5) Uani 1 1 d .
H13 H 0.1572 -0.0900 0.2764 0.022 Uiso 1 1 calc R
C14 C -0.01670(16) -0.10971(16) 0.29574(15) 0.0183(5) Uani 1 1 d .
H14 H -0.0781 -0.1542 0.2889 0.022 Uiso 1 1 calc R
C15 C -0.03711(15) -0.02061(16) 0.29021(14) 0.0176(5) Uani 1 1 d .
C16 C -0.12668(16) -0.02431(17) 0.24887(15) 0.0211(5) Uani 1 1 d .
C17 C -0.14493(16) 0.05558(17) 0.24221(16) 0.0228(5) Uani 1 1 d .
H17 H -0.2063 0.0518 0.2138 0.027 Uiso 1 1 calc R
C18 C -0.07365(16) 0.14161(17) 0.27704(15) 0.0206(5) Uani 1 1 d .
C19 C 0.01651(15) 0.14967(16) 0.32062(14) 0.0183(5) Uani 1 1 d .
C20 C 0.03181(16) 0.06662(16) 0.32434(14) 0.0184(5) Uani 1 1 d .
H20 H 0.0933 0.0700 0.3520 0.022 Uiso 1 1 calc R
C21 C 0.09467(15) 0.24468(16) 0.36367(14) 0.0179(5) Uani 1 1 d .
H21 H 0.0631 0.2961 0.3767 0.022 Uiso 1 1 calc R
C22 C 0.15142(15) 0.25862(15) 0.30242(14) 0.0166(5) Uani 1 1 d .
C23 C 0.12609(16) 0.30377(16) 0.24947(15) 0.0198(5) Uani 1 1 d .
C24 C 0.17649(16) 0.31697(16) 0.19300(15) 0.0189(5) Uani 1 1 d .
H24 H 0.1579 0.3480 0.1576 0.023 Uiso 1 1 calc R
C25 C 0.25450(15) 0.28422(16) 0.18884(14) 0.0175(5) Uani 1 1 d .
C26 C 0.28298(15) 0.23816(15) 0.23970(14) 0.0165(5) Uani 1 1 d .
C27 C 0.23000(15) 0.22655(15) 0.29497(14) 0.0175(5) Uani 1 1 d .
H27 H 0.2483 0.1948 0.3299 0.021 Uiso 1 1 calc R
C28 C 0.36699(15) 0.19932(15) 0.23155(14) 0.0166(5) Uani 1 1 d .
H28 H 0.4060 0.2358 0.2062 0.020 Uiso 1 1 calc R
C29 C 0.31829(16) -0.13000(16) 0.25779(15) 0.0203(5) Uani 1 1 d .
H29A H 0.3849 -0.1060 0.2601 0.024 Uiso 1 1 calc R
H29B H 0.3025 -0.0774 0.3002 0.024 Uiso 1 1 calc R
C30 C 0.30710(18) -0.21304(18) 0.28483(17) 0.0288(6) Uani 1 1 d .
H30A H 0.3262 -0.2643 0.2445 0.035 Uiso 1 1 calc R
H30B H 0.2400 -0.2393 0.2799 0.035 Uiso 1 1 calc R
C31 C 0.36519(19) -0.1844(2) 0.37760(18) 0.0345(7) Uani 1 1 d .
H31A H 0.3482 -0.1308 0.4173 0.041 Uiso 1 1 calc R
H31B H 0.3479 -0.2391 0.3933 0.041 Uiso 1 1 calc R
C32 C 0.47114(19) -0.1545(2) 0.39168(18) 0.0362(7) Uani 1 1 d .
H32A H 0.4882 -0.1017 0.3735 0.043 Uiso 1 1 calc R
H32B H 0.4886 -0.2092 0.3541 0.043 Uiso 1 1 calc R
C33 C 0.5281(2) -0.1219(2) 0.48512(19) 0.0437(8) Uani 1 1 d .
H33A H 0.5085 -0.1731 0.5046 0.052 Uiso 1 1 calc R
H33B H 0.5138 -0.0647 0.5224 0.052 Uiso 1 1 calc R
C34 C 0.6340(2) -0.0978(3) 0.4968(2) 0.0593(10) Uani 1 1 d .
H34A H 0.6538 -0.0474 0.4773 0.089 Uiso 1 1 calc R
H34B H 0.6492 -0.1550 0.4626 0.089 Uiso 1 1 calc R
H34C H 0.6668 -0.0755 0.5581 0.089 Uiso 1 1 calc R
C35 C 0.04699(16) -0.08750(17) 0.38449(15) 0.0215(5) Uani 1 1 d .
H35A H 0.1090 -0.0445 0.3926 0.026 Uiso 1 1 calc R
H35B H 0.0198 -0.0524 0.4297 0.026 Uiso 1 1 calc R
C36 C 0.06159(18) -0.17495(18) 0.39810(16) 0.0278(6) Uani 1 1 d .
H36A H -0.0004 -0.2212 0.3845 0.033 Uiso 1 1 calc R
H36B H 0.0954 -0.2063 0.3574 0.033 Uiso 1 1 calc R
C37 C 0.1168(2) -0.1500(2) 0.49008(18) 0.0408(7) Uani 1 1 d .
H37A H 0.0776 -0.1299 0.5294 0.049 Uiso 1 1 calc R
H37B H 0.1730 -0.0949 0.5074 0.049 Uiso 1 1 calc R
C38 C 0.1486(2) -0.2323(2) 0.50227(19) 0.0454(8) Uani 1 1 d .
H38A H 0.1887 -0.2518 0.4637 0.055 Uiso 1 1 calc R
H38B H 0.1873 -0.2086 0.5627 0.055 Uiso 1 1 calc R
C39 C 0.0694(2) -0.3184(2) 0.4837(2) 0.0495(8) Uani 1 1 d .
H39A H 0.0305 -0.3422 0.4233 0.059 Uiso 1 1 calc R
H39B H 0.0294 -0.2992 0.5224 0.059 Uiso 1 1 calc R
C40 C 0.1023(3) -0.4003(2) 0.4958(2) 0.0572(9) Uani 1 1 d .
H40A H 0.1346 -0.3798 0.5570 0.086 Uiso 1 1 calc R
H40B H 0.1455 -0.4168 0.4607 0.086 Uiso 1 1 calc R
H40C H 0.0479 -0.4564 0.4775 0.086 Uiso 1 1 calc R
C41 C 0.15474(17) 0.25745(17) 0.45124(15) 0.0219(5) Uani 1 1 d .
H41A H 0.1128 0.2380 0.4837 0.026 Uiso 1 1 calc R
H41B H 0.1949 0.2145 0.4407 0.026 Uiso 1 1 calc R
C42 C 0.21671(19) 0.35948(18) 0.50636(16) 0.0305(6) Uani 1 1 d .
H42A H 0.1765 0.4020 0.5200 0.037 Uiso 1 1 calc R
H42B H 0.2561 0.3803 0.4727 0.037 Uiso 1 1 calc R
C43 C 0.2802(2) 0.3703(2) 0.59078(17) 0.0360(7) Uani 1 1 d .
H43A H 0.3229 0.3306 0.5766 0.043 Uiso 1 1 calc R
H43B H 0.3194 0.4378 0.6227 0.043 Uiso 1 1 calc R
C44 C 0.2289(2) 0.3420(2) 0.64994(18) 0.0402(7) Uani 1 1 d .
H44A H 0.1937 0.2731 0.6197 0.048 Uiso 1 1 calc R
H44B H 0.1825 0.3779 0.6603 0.048 Uiso 1 1 calc R
C45 C 0.2914(2) 0.3599(2) 0.73706(19) 0.0506(8) Uani 1 1 d .
H45A H 0.3290 0.4281 0.7665 0.061 Uiso 1 1 calc R
H45B H 0.2513 0.3471 0.7735 0.061 Uiso 1 1 calc R
C46 C 0.3570(3) 0.2992(3) 0.7303(2) 0.0670(11) Uani 1 1 d .
H46A H 0.4006 0.3154 0.6986 0.100 Uiso 1 1 calc R
H46B H 0.3206 0.2315 0.6994 0.100 Uiso 1 1 calc R
H46C H 0.3924 0.3112 0.7885 0.100 Uiso 1 1 calc R
C47 C 0.43045(15) 0.21668(16) 0.31893(15) 0.0191(5) Uani 1 1 d .
H47A H 0.3920 0.1908 0.3507 0.023 Uiso 1 1 calc R
H47B H 0.4775 0.1817 0.3087 0.023 Uiso 1 1 calc R
C48 C 0.48080(16) 0.32203(17) 0.37421(15) 0.0231(5) Uani 1 1 d .
H48A H 0.4335 0.3567 0.3846 0.028 Uiso 1 1 calc R
H48B H 0.5185 0.3478 0.3419 0.028 Uiso 1 1 calc R
C49 C 0.54490(17) 0.34107(17) 0.46077(15) 0.0240(5) Uani 1 1 d .
H49A H 0.5058 0.3283 0.4979 0.029 Uiso 1 1 calc R
H49B H 0.5827 0.2957 0.4511 0.029 Uiso 1 1 calc R
C50 C 0.61085(19) 0.44227(18) 0.50836(16) 0.0301(6) Uani 1 1 d .
H50A H 0.5731 0.4876 0.5166 0.036 Uiso 1 1 calc R
H50B H 0.6510 0.4544 0.4717 0.036 Uiso 1 1 calc R
C51 C 0.6737(2) 0.4626(2) 0.59627(16) 0.0351(7) Uani 1 1 d .
H51A H 0.7086 0.4147 0.5886 0.042 Uiso 1 1 calc R
H51B H 0.7204 0.5264 0.6187 0.042 Uiso 1 1 calc R
C52 C 0.6211(2) 0.4604(2) 0.66298(18) 0.0430(8) Uani 1 1 d .
H52A H 0.5790 0.3957 0.6440 0.064 Uiso 1 1 calc R
H52B H 0.5842 0.5056 0.6693 0.064 Uiso 1 1 calc R
H52C H 0.6660 0.4783 0.7187 0.064 Uiso 1 1 calc R
C53 C 0.50696(18) 0.18337(19) -0.11017(19) 0.0353(7) Uani 1 1 d .
H53A H 0.5194 0.2129 -0.0471 0.053 Uiso 1 1 calc R
H53B H 0.4853 0.2253 -0.1346 0.053 Uiso 1 1 calc R
H53C H 0.5647 0.1739 -0.1250 0.053 Uiso 1 1 calc R
C54 C 0.43177(16) 0.08731(19) -0.14718(16) 0.0253(6) Uani 1 1 d .
C55 C 0.46233(19) 0.0189(2) -0.11277(19) 0.0354(7) Uani 1 1 d .
H55A H 0.4109 -0.0408 -0.1353 0.053 Uiso 1 1 calc R
H55B H 0.4786 0.0479 -0.0494 0.053 Uiso 1 1 calc R
H55C H 0.5172 0.0051 -0.1314 0.053 Uiso 1 1 calc R
C56 C 0.40225(19) 0.0435(2) -0.24521(17) 0.0392(7) Uani 1 1 d .
H56A H 0.3813 0.0885 -0.2657 0.059 Uiso 1 1 calc R
H56B H 0.3507 -0.0159 -0.2668 0.059 Uiso 1 1 calc R
H56C H 0.4556 0.0295 -0.2666 0.059 Uiso 1 1 calc R
C57 C 0.3127(2) -0.2682(3) -0.29275(19) 0.0532(9) Uani 1 1 d .
H57A H 0.3632 -0.2081 -0.2713 0.080 Uiso 1 1 calc R
H57B H 0.2556 -0.2628 -0.3250 0.080 Uiso 1 1 calc R
H57C H 0.3315 -0.3204 -0.3310 0.080 Uiso 1 1 calc R
C58 C 0.29375(18) -0.28921(19) -0.21629(16) 0.0288(6) Uani 1 1 d .
C59 C 0.2192(2) -0.3823(2) -0.2463(2) 0.0573(9) Uani 1 1 d .
H59A H 0.1620 -0.3812 -0.2823 0.086 Uiso 1 1 calc R
H59B H 0.2059 -0.3920 -0.1961 0.086 Uiso 1 1 calc R
H59C H 0.2409 -0.4346 -0.2804 0.086 Uiso 1 1 calc R
C60 C 0.3841(2) -0.2841(3) -0.15834(19) 0.0491(9) Uani 1 1 d .
H60A H 0.3713 -0.2947 -0.1083 0.074 Uiso 1 1 calc R
H60B H 0.4294 -0.2209 -0.1384 0.074 Uiso 1 1 calc R
H60C H 0.4101 -0.3335 -0.1908 0.074 Uiso 1 1 calc R
C61 C -0.0385(2) 0.5580(2) 0.1761(2) 0.0452(8) Uani 1 1 d .
H61A H -0.0803 0.5284 0.1170 0.068 Uiso 1 1 calc R
H61B H -0.0158 0.6274 0.1947 0.068 Uiso 1 1 calc R
H61C H -0.0728 0.5439 0.2152 0.068 Uiso 1 1 calc R
C62 C 0.04421(18) 0.51811(17) 0.17795(16) 0.0255(6) Uani 1 1 d .
C63 C 0.09955(19) 0.53777(19) 0.11840(18) 0.0335(6) Uani 1 1 d .
H63A H 0.1506 0.5084 0.1190 0.050 Uiso 1 1 calc R
H63B H 0.1259 0.6070 0.1381 0.050 Uiso 1 1 calc R
H63C H 0.0581 0.5107 0.0594 0.050 Uiso 1 1 calc R
C64 C 0.1084(2) 0.5563(2) 0.26896(18) 0.0475(8) Uani 1 1 d .
H64A H 0.0731 0.5381 0.3059 0.071 Uiso 1 1 calc R
H64B H 0.1324 0.6262 0.2924 0.071 Uiso 1 1 calc R
H64C H 0.1610 0.5292 0.2674 0.071 Uiso 1 1 calc R
C65 C 0.2951(2) 0.4998(2) -0.02336(19) 0.0424(7) Uani 1 1 d .
H65A H 0.2535 0.4530 -0.0800 0.064 Uiso 1 1 calc R
H65B H 0.3479 0.5405 -0.0314 0.064 Uiso 1 1 calc R
H65C H 0.2601 0.5396 0.0081 0.064 Uiso 1 1 calc R
C66 C 0.33167(17) 0.44775(18) 0.02806(16) 0.0277(6) Uani 1 1 d .
C67 C 0.3858(2) 0.3838(2) -0.01845(19) 0.0418(7) Uani 1 1 d .
H67A H 0.4090 0.3521 0.0169 0.063 Uiso 1 1 calc R
H67B H 0.4389 0.4227 -0.0278 0.063 Uiso 1 1 calc R
H67C H 0.3442 0.3354 -0.0744 0.063 Uiso 1 1 calc R
C68 C 0.3900(2) 0.5171(2) 0.11839(18) 0.0406(7) Uani 1 1 d .
H68A H 0.3518 0.5537 0.1482 0.061 Uiso 1 1 calc R
H68B H 0.4442 0.5610 0.1152 0.061 Uiso 1 1 calc R
H68C H 0.4120 0.4817 0.1504 0.061 Uiso 1 1 calc R
C69 C 0.0911(7) 0.0731(7) -0.0071(8) 0.179(5) Uani 0.75 1 d P
H69A H 0.1282 0.0358 -0.0378 0.268 Uiso 0.75 1 calc PR
H69B H 0.1301 0.1181 0.0512 0.268 Uiso 0.75 1 calc PR
H69C H 0.0688 0.1087 -0.0388 0.268 Uiso 0.75 1 calc PR
C70 C 0.0000 0.0000 0.0000 0.154(4) Uani 1 2 d S
C71 C -0.0386(6) 0.0959(7) 0.0458(7) 0.162(4) Uani 0.75 1 d P
H71A H 0.0103 0.1550 0.0594 0.243 Uiso 0.75 1 calc PR
H71B H -0.0531 0.0962 0.0991 0.243 Uiso 0.75 1 calc PR
H71C H -0.0953 0.0915 0.0053 0.243 Uiso 0.75 1 calc PR
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 124.0(2) . .
C1 C2 C3 116.9(2) . .
C1 C2 C28 121.8(2) . .
C3 C2 C28 121.2(2) . .
O1 C3 C4 116.9(2) . .
O1 C3 C2 122.1(2) . .
C4 C3 C2 120.9(2) . .
C5 C4 C3 120.0(2) . .
C4 C5 O2 120.8(2) . .
C4 C5 C6 121.5(2) . .
O2 C5 C6 117.7(2) . .
C1 C6 C5 116.6(2) . .
C1 C6 C7 122.2(2) . .
C5 C6 C7 121.2(2) . .
C6 C7 C8 110.47(18) . .
C6 C7 C29 112.03(18) . .
C8 C7 C29 113.83(19) . .
C13 C8 C9 116.7(2) . .
C13 C8 C7 121.5(2) . .
C9 C8 C7 121.8(2) . .
O3 C9 C10 116.6(2) . .
O3 C9 C8 122.4(2) . .
C10 C9 C8 120.9(2) . .
C11 C10 C9 120.4(2) . .
C10 C11 O4 116.3(2) . .
C10 C11 C12 121.4(2) . .
O4 C11 C12 122.3(2) . .
C13 C12 C11 116.3(2) . .
C13 C12 C14 121.6(2) . .
C11 C12 C14 122.1(2) . .
C8 C13 C12 124.2(2) . .
C15 C14 C12 109.93(18) . .
C15 C14 C35 112.07(19) . .
C12 C14 C35 114.24(19) . .
C20 C15 C16 117.0(2) . .
C20 C15 C14 122.0(2) . .
C16 C15 C14 121.0(2) . .
C17 C16 O5 121.3(2) . .
C17 C16 C15 121.1(2) . .
O5 C16 C15 117.6(2) . .
C16 C17 C18 120.0(2) . .
O6 C18 C17 116.6(2) . .
O6 C18 C19 122.2(2) . .
C17 C18 C19 121.2(2) . .
C20 C19 C18 116.6(2) . .
C20 C19 C21 121.2(2) . .
C18 C19 C21 122.2(2) . .
C15 C20 C19 124.0(2) . .
C22 C21 C19 111.73(18) . .
C22 C21 C41 113.88(19) . .
C19 C21 C41 111.51(18) . .
C23 C22 C27 116.4(2) . .
C23 C22 C21 120.9(2) . .
C27 C22 C21 122.7(2) . .
O7 C23 C24 120.9(2) . .
O7 C23 C22 117.2(2) . .
C24 C23 C22 122.0(2) . .
C23 C24 C25 119.1(2) . .
O8 C25 C24 120.56(19) . .
O8 C25 C26 117.9(2) . .
C24 C25 C26 121.6(2) . .
C27 C26 C25 117.0(2) . .
C27 C26 C28 122.3(2) . .
C25 C26 C28 120.7(2) . .
C26 C27 C22 124.0(2) . .
C2 C28 C26 110.42(17) . .
C2 C28 C47 113.16(18) . .
C26 C28 C47 113.31(18) . .
C30 C29 C7 114.32(19) . .
C29 C30 C31 113.2(2) . .
C32 C31 C30 114.6(2) . .
C31 C32 C33 114.0(2) . .
C32 C33 C34 113.2(3) . .
C36 C35 C14 114.9(2) . .
C37 C36 C35 112.8(2) . .
C36 C37 C38 114.3(2) . .
C39 C38 C37 114.0(3) . .
C38 C39 C40 113.4(3) . .
C42 C41 C21 113.19(19) . .
C41 C42 C43 112.8(2) . .
C44 C43 C42 114.9(2) . .
C43 C44 C45 115.0(3) . .
C46 C45 C44 113.6(3) . .
C48 C47 C28 112.35(19) . .
C47 C48 C49 113.4(2) . .
C50 C49 C48 114.0(2) . .
C49 C50 C51 114.3(2) . .
C52 C51 C50 113.9(2) . .
O9 C54 C55 108.7(2) . .
O9 C54 C56 105.38(19) . .
C55 C54 C56 111.2(2) . .
O9 C54 C53 107.9(2) . .
C55 C54 C53 111.7(2) . .
C56 C54 C53 111.7(2) . .
O10 C58 C59 109.2(2) . .
O10 C58 C60 105.6(2) . .
C59 C58 C60 112.8(3) . .
O10 C58 C57 107.2(2) . .
C59 C58 C57 111.3(3) . .
C60 C58 C57 110.4(2) . .
O11 C62 C63 109.2(2) . .
O11 C62 C61 108.8(2) . .
C63 C62 C61 111.6(2) . .
O11 C62 C64 104.93(19) . .
C63 C62 C64 110.1(2) . .
C61 C62 C64 112.0(2) . .
O12 C66 C68 105.5(2) . .
O12 C66 C65 108.8(2) . .
C68 C66 C65 111.1(2) . .
O12 C66 C67 108.0(2) . .
C68 C66 C67 111.4(2) . .
C65 C66 C67 111.7(2) . .
O13 C70 O13 179.997(1) 2 .
O13 C70 C69 89.6(5) 2 .
O13 C70 C69 90.4(5) . .
O13 C70 C69 90.4(5) 2 2
O13 C70 C69 89.6(5) . 2
C69 C70 C69 179.998(1) . 2
O13 C70 C71 91.9(5) 2 2
O13 C70 C71 88.1(5) . 2
C69 C70 C71 91.3(4) . 2
C69 C70 C71 88.7(4) 2 2
O13 C70 C71 88.1(5) 2 .
O13 C70 C71 91.9(5) . .
C69 C70 C71 88.7(4) . .
C69 C70 C71 91.2(4) 2 .
C71 C70 C71 179.998(1) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.381(3) .
C1 C6 1.387(3) .
C1 C2 1.393(3) .
O2 C5 1.386(3) .
C2 C3 1.398(3) .
C2 C28 1.527(3) .
O3 C9 1.385(3) .
C3 C4 1.384(3) .
O4 C11 1.384(3) .
C4 C5 1.380(3) .
O5 C16 1.384(3) .
C5 C6 1.399(3) .
O6 C18 1.384(3) .
C6 C7 1.528(3) .
O7 C23 1.380(3) .
C7 C8 1.533(3) .
C7 C29 1.537(3) .
O8 C25 1.383(3) .
C8 C13 1.393(3) .
C8 C9 1.395(3) .
O9 C54 1.455(3) .
C9 C10 1.387(3) .
O10 C58 1.446(3) .
C10 C11 1.376(3) .
O11 C62 1.448(3) .
C11 C12 1.397(3) .
O12 C66 1.457(3) .
C12 C13 1.397(3) .
C12 C14 1.530(3) .
O13 C70 1.454(7) .
C14 C15 1.526(3) .
C14 C35 1.532(3) .
C15 C20 1.384(3) .
C15 C16 1.396(3) .
C16 C17 1.379(3) .
C17 C18 1.389(3) .
C18 C19 1.395(3) .
C19 C20 1.393(3) .
C19 C21 1.527(3) .
C21 C22 1.522(3) .
C21 C41 1.539(3) .
C22 C23 1.394(3) .
C22 C27 1.396(3) .
C23 C24 1.385(3) .
C24 C25 1.388(3) .
C25 C26 1.391(3) .
C26 C27 1.387(3) .
C26 C28 1.530(3) .
C28 C47 1.533(3) .
C29 C30 1.524(3) .
C30 C31 1.534(4) .
C31 C32 1.525(4) .
C32 C33 1.527(4) .
C33 C34 1.529(4) .
C35 C36 1.527(3) .
C36 C37 1.522(4) .
C37 C38 1.538(4) .
C38 C39 1.499(4) .
C39 C40 1.540(4) .
C41 C42 1.519(3) .
C42 C43 1.527(4) .
C43 C44 1.519(4) .
C44 C45 1.522(4) .
C45 C46 1.505(5) .
C47 C48 1.518(3) .
C48 C49 1.518(3) .
C49 C50 1.517(3) .
C50 C51 1.523(3) .
C51 C52 1.519(4) .
C53 C54 1.520(4) .
C54 C55 1.515(4) .
C54 C56 1.515(4) .
C57 C58 1.529(4) .
C58 C59 1.496(4) .
C58 C60 1.515(4) .
C61 C62 1.514(4) .
C62 C63 1.510(4) .
C62 C64 1.518(4) .
C65 C66 1.517(4) .
C66 C68 1.509(4) .
C66 C67 1.523(4) .
C69 C70 1.655(10) .
C70 O13 1.454(7) 2
C70 C69 1.655(10) 2
C70 C71 1.704(10) 2
C70 C71 1.704(10) .
