#------------------------------------------------------------------------------
#$Date: 2019-11-03 17:35:44 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/89/4128955.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_4128955
loop_
_publ_author_name
'Ikai, Tomoyuki'
'Yoshida, Takumu'
'Shinohara, Ken-Ichi'
'Taniguchi, Tsuyoshi'
'Wada, Yuya'
'Swager, Timothy M.'
_publ_section_title
;
 Triptycene-Based Ladder Polymers with One-Handed Helical Geometry.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4696
_journal_page_last               4703
_journal_paper_doi               10.1021/jacs.8b13865
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C108 H110 O4'
_chemical_formula_weight         1471.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/2
_cell_angle_alpha                90
_cell_angle_beta                 102.2368(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1455(9)
_cell_length_b                   17.5082(8)
_cell_length_c                   24.5014(10)
_cell_measurement_reflns_used    9595
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.33
_cell_volume                     8026.4(6)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/2 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon2 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            201046
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.593
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         12238
_refine_ls_number_restraints     742
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1028P)²+9.3326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9138
_reflns_number_total             12238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b13865_si_002.cif
_cod_data_source_block           P18127
_cod_original_cell_volume        8026.3(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4128955
_shelx_shelxl_version_number     2017/2
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.46649(10) -0.04808(11) 0.25652(8) 0.0339(4) Uani 1 1 d . . . . .
H1 H 0.443895 -0.095147 0.261398 0.041 Uiso 1 1 calc R U . . .
C2 C 0.43196(9) 0.02087(10) 0.26254(7) 0.0288(3) Uani 1 1 d . . . . .
H2 H 0.385737 0.020737 0.270932 0.035 Uiso 1 1 calc R U . . .
C3 C 0.46568(8) 0.08946(10) 0.25616(6) 0.0258(3) Uani 1 1 d . . . . .
C4 C 0.43651(8) 0.16934(9) 0.26126(6) 0.0244(3) Uani 1 1 d . . . . .
H4 H 0.387880 0.169230 0.270132 0.029 Uiso 1 1 calc R U . . .
C5 C 0.49216(8) 0.21088(9) 0.30508(7) 0.0240(3) Uani 1 1 d . . . . .
C6 C 0.56137(8) 0.20998(9) 0.29338(7) 0.0238(3) Uani 1 1 d . . . . .
C7 C 0.61739(8) 0.24527(9) 0.32886(7) 0.0249(3) Uani 1 1 d . . . . .
H7 H 0.663921 0.243093 0.321138 0.030 Uiso 1 1 calc R U . . .
C8 C 0.60642(8) 0.28492(9) 0.37693(7) 0.0243(3) Uani 1 1 d . . . . .
C9 C 0.66445(8) 0.32348(9) 0.41482(7) 0.0254(3) Uani 1 1 d . . . . .
C10 C 0.65137(8) 0.35956(10) 0.46089(7) 0.0279(3) Uani 1 1 d . . . . .
H10 H 0.690107 0.383351 0.485723 0.034 Uiso 1 1 calc R U . . .
C11 C 0.58158(8) 0.36320(10) 0.47353(7) 0.0260(3) Uani 1 1 d . . . . .
C12 C 0.56964(8) 0.40359(10) 0.51997(7) 0.0276(3) Uani 1 1 d . . . . .
H12 H 0.608801 0.428302 0.543697 0.033 Uiso 1 1 calc R U . . .
C13 C 0.50172(8) 0.40877(9) 0.53260(7) 0.0260(3) Uani 1 1 d . . . . .
C14 C 0.48651(9) 0.44975(10) 0.58054(7) 0.0274(3) Uani 1 1 d . . . . .
C15 C 0.54001(9) 0.49037(11) 0.61736(7) 0.0333(4) Uani 1 1 d . . . . .
H15 H 0.587050 0.491532 0.610574 0.040 Uiso 1 1 calc R U . . .
C16 C 0.52596(10) 0.52857(14) 0.66305(8) 0.0420(5) Uani 1 1 d . . . . .
H16 H 0.562816 0.556348 0.686961 0.050 Uiso 1 1 calc R U . . .
C17 C 0.45733(11) 0.52628(15) 0.67407(8) 0.0470(5) Uani 1 1 d . . . . .
H17 H 0.447549 0.552295 0.705647 0.056 Uiso 1 1 calc R U . . .
C18 C 0.40392(10) 0.48642(14) 0.63927(8) 0.0407(5) Uani 1 1 d . . . . .
H18 H 0.357871 0.484025 0.647885 0.049 Uiso 1 1 calc R U . . .
C19 C 0.41585(9) 0.44894(11) 0.59101(7) 0.0293(3) Uani 1 1 d . . . . .
C20 C 0.35886(9) 0.40952(10) 0.55290(7) 0.0287(3) Uani 1 1 d . . . . .
C21 C 0.37428(9) 0.37314(10) 0.50790(7) 0.0285(3) Uani 1 1 d . . . . .
H21 H 0.336599 0.348088 0.482824 0.034 Uiso 1 1 calc R U . . .
C22 C 0.44457(8) 0.37070(10) 0.49643(7) 0.0265(3) Uani 1 1 d . . . . .
C23 C 0.45626(8) 0.33109(10) 0.44982(7) 0.0270(3) Uani 1 1 d . . . . .
H23 H 0.416968 0.306794 0.425944 0.032 Uiso 1 1 calc R U . . .
C24 C 0.52378(8) 0.32596(9) 0.43708(7) 0.0258(3) Uani 1 1 d . . . . .
C25 C 0.53655(8) 0.28597(9) 0.38836(7) 0.0243(3) Uani 1 1 d . . . . .
C26 C 0.48020(8) 0.24764(9) 0.35149(7) 0.0246(3) Uani 1 1 d . . . . .
H26 H 0.433607 0.247542 0.359174 0.029 Uiso 1 1 calc R U . . .
C27 C 0.73846(8) 0.32504(10) 0.40404(7) 0.0262(3) Uani 1 1 d . . . . .
C28 C 0.75280(8) 0.35364(10) 0.35416(7) 0.0281(3) Uani 1 1 d . . . . .
H28 H 0.714394 0.371197 0.325762 0.034 Uiso 1 1 calc R U . . .
C29 C 0.82206(9) 0.35685(10) 0.34541(7) 0.0295(3) Uani 1 1 d . . . . .
H29 H 0.830624 0.376922 0.311410 0.035 Uiso 1 1 calc R U . . .
C30 C 0.87908(8) 0.33070(10) 0.38636(8) 0.0291(3) Uani 1 1 d . . . . .
C31 C 0.86643(9) 0.30447(11) 0.43699(8) 0.0323(4) Uani 1 1 d . . . . .
H31 H 0.905010 0.288011 0.465669 0.039 Uiso 1 1 calc R U . . .
C32 C 0.79664(9) 0.30257(11) 0.44524(7) 0.0308(3) Uani 1 1 d . . . . .
H32 H 0.788498 0.285378 0.480138 0.037 Uiso 1 1 calc R U . . .
O1 O 0.94462(6) 0.33315(8) 0.37279(6) 0.0352(3) Uani 1 1 d D U . . .
C33 C 1.0016(4) 0.3009(9) 0.4147(3) 0.0361(14) Uani 0.606(3) 1 d D U P A 1
H33A H 0.989376 0.248341 0.424186 0.043 Uiso 0.606(3) 1 calc R U P A 1
H33B H 1.010034 0.332320 0.449043 0.043 Uiso 0.606(3) 1 calc R U P A 1
C34 C 1.0673(3) 0.3005(6) 0.3896(3) 0.0374(12) Uani 0.606(3) 1 d D U P A 1
H34A H 1.108663 0.283280 0.418411 0.045 Uiso 0.606(3) 1 calc R U P A 1
H34B H 1.077111 0.353415 0.379144 0.045 Uiso 0.606(3) 1 calc R U P A 1
C35 C 1.0615(3) 0.2500(5) 0.3386(4) 0.0368(12) Uani 0.606(3) 1 d D U P A 1
H35A H 1.026728 0.272688 0.307092 0.044 Uiso 0.606(3) 1 calc R U P A 1
H35B H 1.043212 0.199213 0.346607 0.044 Uiso 0.606(3) 1 calc R U P A 1
C36 C 1.13327(19) 0.2401(3) 0.32170(18) 0.0420(9) Uani 0.606(3) 1 d D U P A 1
H36A H 1.150235 0.291183 0.312941 0.050 Uiso 0.606(3) 1 calc R U P A 1
H36B H 1.168127 0.220137 0.354309 0.050 Uiso 0.606(3) 1 calc R U P A 1
C37 C 1.13391(17) 0.1879(2) 0.27225(14) 0.0368(7) Uani 0.606(3) 1 d D U P A 1
H37A H 1.106268 0.141129 0.276177 0.044 Uiso 0.606(3) 1 calc R U P A 1
H37B H 1.109860 0.214037 0.237526 0.044 Uiso 0.606(3) 1 calc R U P A 1
C38 C 1.20858(19) 0.1652(2) 0.26712(16) 0.0471(9) Uani 0.606(3) 1 d D U P A 1
H38A H 1.233479 0.142481 0.302984 0.057 Uiso 0.606(3) 1 calc R U P A 1
H38B H 1.234982 0.211973 0.261045 0.057 Uiso 0.606(3) 1 calc R U P A 1
C39 C 1.21217(18) 0.1089(2) 0.22044(15) 0.0416(8) Uani 0.606(3) 1 d D U P A 1
H39A H 1.262400 0.092861 0.223306 0.050 Uiso 0.606(3) 1 calc R U P A 1
H39B H 1.183916 0.062902 0.225050 0.050 Uiso 0.606(3) 1 calc R U P A 1
C40 C 1.1844(4) 0.1423(5) 0.16418(16) 0.0358(8) Uani 0.606(3) 1 d D U P A 1
H40A H 1.187677 0.104226 0.135487 0.054 Uiso 0.606(3) 1 calc R U P A 1
H40B H 1.134351 0.157280 0.160870 0.054 Uiso 0.606(3) 1 calc R U P A 1
H40C H 1.212821 0.187233 0.159126 0.054 Uiso 0.606(3) 1 calc R U P A 1
C33A C 1.0067(9) 0.2999(18) 0.4087(5) 0.034(3) Uani 0.301(2) 1 d D U P A 2
H33C H 0.994625 0.248650 0.421130 0.040 Uiso 0.301(2) 1 calc R U P A 2
H33D H 1.022264 0.332272 0.442154 0.040 Uiso 0.301(2) 1 calc R U P A 2
C34A C 1.0664(6) 0.2932(13) 0.3772(7) 0.037(3) Uani 0.301(2) 1 d D U P A 2
H34C H 1.074104 0.343981 0.361703 0.044 Uiso 0.301(2) 1 calc R U P A 2
H34D H 1.110843 0.279145 0.404054 0.044 Uiso 0.301(2) 1 calc R U P A 2
C35A C 1.0536(10) 0.2359(14) 0.3303(10) 0.041(3) Uani 0.301(2) 1 d D U P A 2
H35C H 1.008748 0.249907 0.303905 0.049 Uiso 0.301(2) 1 calc R U P A 2
H35D H 1.045891 0.185278 0.346122 0.049 Uiso 0.301(2) 1 calc R U P A 2
C36A C 1.1125(6) 0.2278(6) 0.2973(5) 0.048(2) Uani 0.301(2) 1 d D U P A 2
H36C H 1.159003 0.223013 0.323979 0.058 Uiso 0.301(2) 1 calc R U P A 2
H36D H 1.114028 0.275034 0.275381 0.058 Uiso 0.301(2) 1 calc R U P A 2
C37A C 1.1031(5) 0.1595(8) 0.2577(5) 0.053(2) Uani 0.301(2) 1 d D U P A 2
H37C H 1.107921 0.112101 0.280196 0.064 Uiso 0.301(2) 1 calc R U P A 2
H37D H 1.053907 0.160637 0.234596 0.064 Uiso 0.301(2) 1 calc R U P A 2
C38A C 1.1556(3) 0.1560(5) 0.2189(3) 0.0515(16) Uani 0.301(2) 1 d D U P A 2
H38C H 1.144033 0.110678 0.194466 0.062 Uiso 0.301(2) 1 calc R U P A 2
H38D H 1.148417 0.201752 0.194589 0.062 Uiso 0.301(2) 1 calc R U P A 2
C39A C 1.2337(4) 0.1519(5) 0.2479(4) 0.0501(17) Uani 0.301(2) 1 d D U P A 2
H39C H 1.263259 0.145952 0.219507 0.060 Uiso 0.301(2) 1 calc R U P A 2
H39D H 1.247721 0.200298 0.268144 0.060 Uiso 0.301(2) 1 calc R U P A 2
C40A C 1.2479(4) 0.0872(4) 0.2878(3) 0.0440(16) Uani 0.301(2) 1 d D U P A 2
H40D H 1.298762 0.086331 0.305681 0.066 Uiso 0.301(2) 1 calc R U P A 2
H40E H 1.219372 0.093477 0.316292 0.066 Uiso 0.301(2) 1 calc R U P A 2
H40F H 1.234900 0.039164 0.267685 0.066 Uiso 0.301(2) 1 calc R U P A 2
C33B C 1.0106(16) 0.307(3) 0.4077(9) 0.036(4) Uani 0.093(3) 1 d D U P A 3
H33E H 1.003276 0.256859 0.424366 0.043 Uiso 0.093(3) 1 calc R U P A 3
H33F H 1.027178 0.343822 0.438404 0.043 Uiso 0.093(3) 1 calc R U P A 3
C34B C 1.0657(10) 0.300(3) 0.372(2) 0.038(4) Uani 0.093(3) 1 d D U P A 3
H34E H 1.063890 0.346477 0.348741 0.046 Uiso 0.093(3) 1 calc R U P A 3
H34F H 1.113766 0.297234 0.396588 0.046 Uiso 0.093(3) 1 calc R U P A 3
C35B C 1.055(3) 0.231(4) 0.334(3) 0.041(4) Uani 0.093(3) 1 d D U P A 3
H35E H 1.012443 0.239490 0.304003 0.049 Uiso 0.093(3) 1 calc R U P A 3
H35F H 1.045543 0.186127 0.355891 0.049 Uiso 0.093(3) 1 calc R U P A 3
C36B C 1.1181(16) 0.2119(18) 0.3071(16) 0.045(4) Uani 0.093(3) 1 d D U P A 3
H36E H 1.158549 0.193789 0.336442 0.054 Uiso 0.093(3) 1 calc R U P A 3
H36F H 1.133696 0.259143 0.290898 0.054 Uiso 0.093(3) 1 calc R U P A 3
C37B C 1.1010(12) 0.151(2) 0.2614(15) 0.050(4) Uani 0.093(3) 1 d D U P A 3
H37E H 1.068664 0.112929 0.272621 0.060 Uiso 0.093(3) 1 calc R U P A 3
H37F H 1.074725 0.175894 0.226701 0.060 Uiso 0.093(3) 1 calc R U P A 3
C38B C 1.1653(12) 0.1100(12) 0.2486(9) 0.049(3) Uani 0.093(3) 1 d D U P A 3
H38E H 1.196061 0.093228 0.284361 0.058 Uiso 0.093(3) 1 calc R U P A 3
H38F H 1.148382 0.063484 0.226804 0.058 Uiso 0.093(3) 1 calc R U P A 3
C39B C 1.2107(13) 0.1558(17) 0.2167(10) 0.052(4) Uani 0.093(3) 1 d D U P A 3
H39E H 1.207977 0.210517 0.226249 0.063 Uiso 0.093(3) 1 calc R U P A 3
H39F H 1.261187 0.139564 0.228656 0.063 Uiso 0.093(3) 1 calc R U P A 3
C40B C 1.188(3) 0.147(4) 0.1552(9) 0.0358(8) Uani 0.093(3) 1 d D U P A 3
H40G H 1.219052 0.177319 0.136774 0.054 Uiso 0.093(3) 1 calc R U P A 3
H40H H 1.191687 0.092701 0.145407 0.054 Uiso 0.093(3) 1 calc R U P A 3
H40I H 1.138456 0.163682 0.143000 0.054 Uiso 0.093(3) 1 calc R U P A 3
C41 C 0.28347(9) 0.40705(10) 0.55985(7) 0.0297(3) Uani 1 1 d . . . . .
C42 C 0.24580(9) 0.47146(11) 0.57012(8) 0.0318(4) Uani 1 1 d . . . . .
H42 H 0.270305 0.518849 0.576721 0.038 Uiso 1 1 calc R U . . .
C43 C 0.17323(9) 0.46888(11) 0.57107(8) 0.0321(4) Uani 1 1 d . . . . .
H43 H 0.149184 0.513731 0.578875 0.039 Uiso 1 1 calc R U . . .
C44 C 0.13636(9) 0.40025(11) 0.56053(8) 0.0330(4) Uani 1 1 d . . . . .
C45 C 0.17270(10) 0.33490(11) 0.54961(10) 0.0396(4) Uani 1 1 d . . . . .
H45 H 0.147717 0.287922 0.541923 0.048 Uiso 1 1 calc R U . . .
C46 C 0.24509(10) 0.33817(11) 0.54991(9) 0.0373(4) Uani 1 1 d . . . . .
H46 H 0.269323 0.292885 0.543258 0.045 Uiso 1 1 calc R U . . .
O2 O 0.06525(7) 0.39067(8) 0.55882(6) 0.0398(3) Uani 1 1 d D . . . .
C47 C 0.02637(9) 0.45352(11) 0.57535(8) 0.0328(4) Uani 1 1 d D . . . .
H47A H 0.028166 0.498169 0.550898 0.039 Uiso 1 1 calc R U . . .
H47B H 0.047147 0.468377 0.614404 0.039 Uiso 1 1 calc R U . . .
C48 C -0.04994(9) 0.42679(11) 0.56997(9) 0.0355(4) Uani 1 1 d D . . . .
H48A H -0.050557 0.382081 0.594603 0.043 Uiso 1 1 calc R U . . .
H48B H -0.069066 0.410257 0.531030 0.043 Uiso 1 1 calc R U . . .
C49 C -0.09792(9) 0.48874(12) 0.58531(8) 0.0364(4) Uani 1 1 d D . . . .
H49A H -0.095441 0.534575 0.562140 0.044 Uiso 1 1 calc R U . . .
H49B H -0.080692 0.503176 0.624951 0.044 Uiso 1 1 calc R U . . .
C50 C -0.17523(9) 0.46171(13) 0.57635(9) 0.0412(4) Uani 1 1 d D . . . .
H50A H -0.178501 0.421228 0.603906 0.049 Uiso 1 1 calc R U . . .
H50B H -0.189327 0.438942 0.538626 0.049 Uiso 1 1 calc R U . . .
C51 C -0.22772(10) 0.52539(14) 0.58194(9) 0.0432(5) Uani 1 1 d D . . . .
H51A H -0.218105 0.569529 0.559375 0.052 Uiso 1 1 calc R U . . .
H51B H -0.276726 0.507249 0.565813 0.052 Uiso 1 1 calc R U . . .
C52 C -0.22539(10) 0.55270(15) 0.64106(9) 0.0457(5) Uani 1 1 d D . . . .
H52A H -0.177581 0.574509 0.656521 0.055 Uiso 1 1 calc R U . . .
H52B H -0.232160 0.508339 0.664457 0.055 Uiso 1 1 calc R U . . .
C53 C -0.28206(11) 0.61255(15) 0.64456(10) 0.0490(5) Uani 1 1 d D . . . .
H53A H -0.270389 0.660130 0.626557 0.059 Uiso 1 1 calc R U . . .
H53B H -0.328877 0.594169 0.623322 0.059 Uiso 1 1 calc R U . . .
C54 C -0.28839(13) 0.63042(18) 0.70330(11) 0.0577(6) Uani 1 1 d D . . . .
H54A H -0.299001 0.583448 0.721727 0.086 Uiso 1 1 calc R U . . .
H54B H -0.327028 0.667375 0.702545 0.086 Uiso 1 1 calc R U . . .
H54C H -0.243276 0.652089 0.723924 0.086 Uiso 1 1 calc R U . . .
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
C1 C1 C2 120.36(10) 2_655 .
C1 C1 H1 119.8 2_655 .
C2 C1 H1 119.8 . .
C3 C2 C1 119.55(15) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C3 120.08(10) . 2_655
C2 C3 C4 126.78(14) . .
C3 C3 C4 113.14(8) 2_655 .
C3 C4 C6 106.18(12) . 2_655
C3 C4 C5 106.38(12) . .
C6 C4 C5 104.52(12) 2_655 .
C3 C4 H4 113.0 . .
C6 C4 H4 113.0 2_655 .
C5 C4 H4 113.0 . .
C26 C5 C6 120.21(14) . .
C26 C5 C4 126.44(13) . .
C6 C5 C4 113.35(13) . .
C7 C6 C5 120.35(14) . .
C7 C6 C4 127.05(13) . 2_655
C5 C6 C4 112.57(13) . 2_655
C6 C7 C8 120.73(14) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C7 C8 C25 118.65(14) . .
C7 C8 C9 121.93(13) . .
C25 C8 C9 119.41(14) . .
C10 C9 C8 119.64(14) . .
C10 C9 C27 119.03(14) . .
C8 C9 C27 121.33(14) . .
C9 C10 C11 122.84(15) . .
C9 C10 H10 118.6 . .
C11 C10 H10 118.6 . .
C12 C11 C24 120.14(14) . .
C12 C11 C10 121.20(15) . .
C24 C11 C10 118.65(14) . .
C11 C12 C13 122.10(15) . .
C11 C12 H12 119.0 . .
C13 C12 H12 119.0 . .
C12 C13 C22 117.39(14) . .
C12 C13 C14 124.25(15) . .
C22 C13 C14 118.35(14) . .
C15 C14 C19 118.57(15) . .
C15 C14 C13 121.55(14) . .
C19 C14 C13 119.88(15) . .
C16 C15 C14 121.69(16) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C17 119.77(18) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C18 C17 C16 120.07(18) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 121.60(17) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C18 C19 C14 118.21(16) . .
C18 C19 C20 121.77(15) . .
C14 C19 C20 120.01(15) . .
C21 C20 C19 118.81(14) . .
C21 C20 C41 117.49(15) . .
C19 C20 C41 123.70(15) . .
C20 C21 C22 123.22(15) . .
C20 C21 H21 118.4 . .
C22 C21 H21 118.4 . .
C23 C22 C13 120.57(14) . .
C23 C22 C21 119.74(15) . .
C13 C22 C21 119.69(14) . .
C22 C23 C24 122.16(15) . .
C22 C23 H23 118.9 . .
C24 C23 H23 118.9 . .
C23 C24 C11 117.63(14) . .
C23 C24 C25 122.79(14) . .
C11 C24 C25 119.57(13) . .
C26 C25 C8 119.18(14) . .
C26 C25 C24 120.95(13) . .
C8 C25 C24 119.87(14) . .
C5 C26 C25 120.85(14) . .
C5 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C32 C27 C28 117.32(14) . .
C32 C27 C9 120.61(15) . .
C28 C27 C9 121.93(15) . .
C29 C28 C27 121.29(15) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C28 C29 C30 120.23(16) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
O1 C30 C31 124.76(15) . .
O1 C30 C29 115.75(15) . .
C31 C30 C29 119.49(15) . .
C30 C31 C32 119.39(16) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
C27 C32 C31 122.18(16) . .
C27 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C30 O1 C33B 125.5(17) . .
C30 O1 C33A 121.3(8) . .
C30 O1 C33 114.2(4) . .
O1 C33 C34 106.3(5) . .
O1 C33 H33A 110.5 . .
C34 C33 H33A 110.5 . .
O1 C33 H33B 110.5 . .
C34 C33 H33B 110.5 . .
H33A C33 H33B 108.7 . .
C33 C34 C35 114.6(5) . .
C33 C34 H34A 108.6 . .
C35 C34 H34A 108.6 . .
C33 C34 H34B 108.6 . .
C35 C34 H34B 108.6 . .
H34A C34 H34B 107.6 . .
C34 C35 C36 112.1(4) . .
C34 C35 H35A 109.2 . .
C36 C35 H35A 109.2 . .
C34 C35 H35B 109.2 . .
C36 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C37 C36 C35 116.4(4) . .
C37 C36 H36A 108.2 . .
C35 C36 H36A 108.2 . .
C37 C36 H36B 108.2 . .
C35 C36 H36B 108.2 . .
H36A C36 H36B 107.3 . .
C38 C37 C36 113.0(3) . .
C38 C37 H37A 109.0 . .
C36 C37 H37A 109.0 . .
C38 C37 H37B 109.0 . .
C36 C37 H37B 109.0 . .
H37A C37 H37B 107.8 . .
C37 C38 C39 115.2(3) . .
C37 C38 H38A 108.5 . .
C39 C38 H38A 108.5 . .
C37 C38 H38B 108.5 . .
C39 C38 H38B 108.5 . .
H38A C38 H38B 107.5 . .
C40 C39 C38 112.2(4) . .
C40 C39 H39A 109.2 . .
C38 C39 H39A 109.2 . .
C40 C39 H39B 109.2 . .
C38 C39 H39B 109.2 . .
H39A C39 H39B 107.9 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O1 C33A C34A 109.5(8) . .
O1 C33A H33C 109.8 . .
C34A C33A H33C 109.8 . .
O1 C33A H33D 109.8 . .
C34A C33A H33D 109.8 . .
H33C C33A H33D 108.2 . .
C35A C34A C33A 114.9(10) . .
C35A C34A H34C 108.5 . .
C33A C34A H34C 108.5 . .
C35A C34A H34D 108.5 . .
C33A C34A H34D 108.5 . .
H34C C34A H34D 107.5 . .
C34A C35A C36A 116.5(8) . .
C34A C35A H35C 108.2 . .
C36A C35A H35C 108.2 . .
C34A C35A H35D 108.2 . .
C36A C35A H35D 108.2 . .
H35C C35A H35D 107.3 . .
C35A C36A C37A 114.1(7) . .
C35A C36A H36C 108.7 . .
C37A C36A H36C 108.7 . .
C35A C36A H36D 108.7 . .
C37A C36A H36D 108.7 . .
H36C C36A H36D 107.6 . .
C38A C37A C36A 115.1(8) . .
C38A C37A H37C 108.5 . .
C36A C37A H37C 108.5 . .
C38A C37A H37D 108.5 . .
C36A C37A H37D 108.5 . .
H37C C37A H37D 107.5 . .
C39A C38A C37A 115.2(7) . .
C39A C38A H38C 108.5 . .
C37A C38A H38C 108.5 . .
C39A C38A H38D 108.5 . .
C37A C38A H38D 108.5 . .
H38C C38A H38D 107.5 . .
C40A C39A C38A 111.7(6) . .
C40A C39A H39C 109.3 . .
C38A C39A H39C 109.3 . .
C40A C39A H39D 109.3 . .
C38A C39A H39D 109.3 . .
H39C C39A H39D 107.9 . .
C39A C40A H40D 109.5 . .
C39A C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
C39A C40A H40F 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
O1 C33B C34B 108.2(12) . .
O1 C33B H33E 110.1 . .
C34B C33B H33E 110.1 . .
O1 C33B H33F 110.1 . .
C34B C33B H33F 110.1 . .
H33E C33B H33F 108.4 . .
C35B C34B C33B 113.9(13) . .
C35B C34B H34E 108.8 . .
C33B C34B H34E 108.8 . .
C35B C34B H34F 108.8 . .
C33B C34B H34F 108.8 . .
H34E C34B H34F 107.7 . .
C34B C35B C36B 115.3(12) . .
C34B C35B H35E 108.5 . .
C36B C35B H35E 108.5 . .
C34B C35B H35F 108.5 . .
C36B C35B H35F 108.5 . .
H35E C35B H35F 107.5 . .
C35B C36B C37B 113.7(12) . .
C35B C36B H36E 108.8 . .
C37B C36B H36E 108.8 . .
C35B C36B H36F 108.8 . .
C37B C36B H36F 108.8 . .
H36E C36B H36F 107.7 . .
C38B C37B C36B 115.1(13) . .
C38B C37B H37E 108.5 . .
C36B C37B H37E 108.5 . .
C38B C37B H37F 108.5 . .
C36B C37B H37F 108.5 . .
H37E C37B H37F 107.5 . .
C39B C38B C37B 115.7(13) . .
C39B C38B H38E 108.4 . .
C37B C38B H38E 108.4 . .
C39B C38B H38F 108.4 . .
C37B C38B H38F 108.4 . .
H38E C38B H38F 107.4 . .
C40B C39B C38B 112.9(13) . .
C40B C39B H39E 109.0 . .
C38B C39B H39E 109.0 . .
C40B C39B H39F 109.0 . .
C38B C39B H39F 109.0 . .
H39E C39B H39F 107.8 . .
C39B C40B H40G 109.5 . .
C39B C40B H40H 109.5 . .
H40G C40B H40H 109.5 . .
C39B C40B H40I 109.5 . .
H40G C40B H40I 109.5 . .
H40H C40B H40I 109.5 . .
C42 C41 C46 117.06(15) . .
C42 C41 C20 123.35(16) . .
C46 C41 C20 119.25(15) . .
C41 C42 C43 122.24(17) . .
C41 C42 H42 118.9 . .
C43 C42 H42 118.9 . .
C44 C43 C42 119.55(16) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
O2 C44 C43 125.21(16) . .
O2 C44 C45 115.39(16) . .
C43 C44 C45 119.39(16) . .
C46 C45 C44 120.29(18) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C45 C46 C41 121.45(17) . .
C45 C46 H46 119.3 . .
C41 C46 H46 119.3 . .
C44 O2 C47 118.14(14) . .
O2 C47 C48 106.71(15) . .
O2 C47 H47A 110.4 . .
C48 C47 H47A 110.4 . .
O2 C47 H47B 110.4 . .
C48 C47 H47B 110.4 . .
H47A C47 H47B 108.6 . .
C47 C48 C49 112.39(16) . .
C47 C48 H48A 109.1 . .
C49 C48 H48A 109.1 . .
C47 C48 H48B 109.1 . .
C49 C48 H48B 109.1 . .
H48A C48 H48B 107.9 . .
C48 C49 C50 111.24(17) . .
C48 C49 H49A 109.4 . .
C50 C49 H49A 109.4 . .
C48 C49 H49B 109.4 . .
C50 C49 H49B 109.4 . .
H49A C49 H49B 108.0 . .
C49 C50 C51 113.44(18) . .
C49 C50 H50A 108.9 . .
C51 C50 H50A 108.9 . .
C49 C50 H50B 108.9 . .
C51 C50 H50B 108.9 . .
H50A C50 H50B 107.7 . .
C52 C51 C50 115.42(17) . .
C52 C51 H51A 108.4 . .
C50 C51 H51A 108.4 . .
C52 C51 H51B 108.4 . .
C50 C51 H51B 108.4 . .
H51A C51 H51B 107.5 . .
C51 C52 C53 113.15(17) . .
C51 C52 H52A 108.9 . .
C53 C52 H52A 108.9 . .
C51 C52 H52B 108.9 . .
C53 C52 H52B 108.9 . .
H52A C52 H52B 107.8 . .
C54 C53 C52 113.6(2) . .
C54 C53 H53A 108.8 . .
C52 C53 H53A 108.8 . .
C54 C53 H53B 108.8 . .
C52 C53 H53B 108.8 . .
H53A C53 H53B 107.7 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.386(4) 2_655
C1 C2 1.399(3) .
C1 H1 0.9500 .
C2 C3 1.388(2) .
C2 H2 0.9500 .
C3 C3 1.409(3) 2_655
C3 C4 1.521(2) .
C4 C6 1.524(2) 2_655
C4 C5 1.527(2) .
C4 H4 1.0000 .
C5 C26 1.368(2) .
C5 C6 1.414(2) .
C6 C7 1.376(2) .
C7 C8 1.421(2) .
C7 H7 0.9500 .
C8 C25 1.424(2) .
C8 C9 1.454(2) .
C9 C10 1.362(2) .
C9 C27 1.496(2) .
C10 C11 1.435(2) .
C10 H10 0.9500 .
C11 C12 1.399(2) .
C11 C24 1.424(2) .
C12 C13 1.402(2) .
C12 H12 0.9500 .
C13 C22 1.420(2) .
C13 C14 1.457(2) .
C14 C15 1.406(2) .
C14 C19 1.429(2) .
C15 C16 1.379(3) .
C15 H15 0.9500 .
C16 C17 1.397(3) .
C16 H16 0.9500 .
C17 C18 1.375(3) .
C17 H17 0.9500 .
C18 C19 1.413(2) .
C18 H18 0.9500 .
C19 C20 1.451(2) .
C20 C21 1.359(2) .
C20 C41 1.489(2) .
C21 C22 1.433(2) .
C21 H21 0.9500 .
C22 C23 1.394(2) .
C23 C24 1.396(2) .
C23 H23 0.9500 .
C24 C25 1.449(2) .
C25 C26 1.420(2) .
C26 H26 0.9500 .
C27 C32 1.392(2) .
C27 C28 1.401(2) .
C28 C29 1.388(2) .
C28 H28 0.9500 .
C29 C30 1.394(2) .
C29 H29 0.9500 .
C30 O1 1.3651(19) .
C30 C31 1.391(3) .
C31 C32 1.393(2) .
C31 H31 0.9500 .
C32 H32 0.9500 .
O1 C33B 1.442(8) .
O1 C33A 1.443(7) .
O1 C33 1.445(5) .
C33 C34 1.513(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.514(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.527(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.521(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.514(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.522(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.488(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C33A C34A 1.512(7) .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C34A C35A 1.507(8) .
C34A H34C 0.9900 .
C34A H34D 0.9900 .
C35A C36A 1.527(7) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C36A C37A 1.528(7) .
C36A H36C 0.9900 .
C36A H36D 0.9900 .
C37A C38A 1.524(7) .
C37A H37C 0.9900 .
C37A H37D 0.9900 .
C38A C39A 1.516(7) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
C39A C40A 1.483(7) .
C39A H39C 0.9900 .
C39A H39D 0.9900 .
C40A H40D 0.9800 .
C40A H40E 0.9800 .
C40A H40F 0.9800 .
C33B C34B 1.513(8) .
C33B H33E 0.9900 .
C33B H33F 0.9900 .
C34B C35B 1.510(9) .
C34B H34E 0.9900 .
C34B H34F 0.9900 .
C35B C36B 1.527(8) .
C35B H35E 0.9900 .
C35B H35F 0.9900 .
C36B C37B 1.528(9) .
C36B H36E 0.9900 .
C36B H36F 0.9900 .
C37B C38B 1.517(9) .
C37B H37E 0.9900 .
C37B H37F 0.9900 .
C38B C39B 1.516(9) .
C38B H38E 0.9900 .
C38B H38F 0.9900 .
C39B C40B 1.485(9) .
C39B H39E 0.9900 .
C39B H39F 0.9900 .
C40B H40G 0.9800 .
C40B H40H 0.9800 .
C40B H40I 0.9800 .
C41 C42 1.390(2) .
C41 C46 1.406(3) .
C42 C43 1.395(2) .
C42 H42 0.9500 .
C43 C44 1.390(3) .
C43 H43 0.9500 .
C44 O2 1.364(2) .
C44 C45 1.394(3) .
C45 C46 1.386(2) .
C45 H45 0.9500 .
C46 H46 0.9500 .
O2 C47 1.434(2) .
C47 C48 1.513(2) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.519(3) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.525(2) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.527(3) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.517(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.524(3) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.503(3) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
