#------------------------------------------------------------------------------
#$Date: 2017-03-04 12:45:20 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/54/1545423.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_1545423
loop_
_publ_author_name
'Heo, Jung-Moo'
'Kim, Youngmee'
'Han, Seulki'
'Joung, Joonyoung F.'
'Lee, Sang-hwa'
'Han, Sejin'
'Noh, Jaegeun'
'Kim, Jaeyong'
'Park, Sungnam'
'Lee, Haiwon'
'Choi, Yoon Mi'
'Jung, Young-Sik'
'Kim, Jong-Man'
_publ_section_title
;
 Chromogenic Tubular Polydiacetylenes from Topochemical Polymerization of
 Self-Assembled Macrocyclic Diacetylenes
;
_journal_issue                   3
_journal_name_full               Macromolecules
_journal_page_first              900
_journal_paper_doi               10.1021/acs.macromol.6b02493
_journal_volume                  50
_journal_year                    2017
_chemical_formula_sum            'C48 H60 O8'
_chemical_formula_weight         764.96
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                105.5241(18)
_cell_angle_beta                 92.4280(19)
_cell_angle_gamma                97.0367(19)
_cell_formula_units_Z            2
_cell_length_a                   5.0309(2)
_cell_length_b                   18.8398(6)
_cell_length_c                   29.8260(9)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.27
_cell_volume                     2694.93(16)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            67670
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.494
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0913P)²+2.1308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5931
_reflns_number_total             9509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma6b02493_si_005.cif
_cod_data_source_block           ye550p-1_sqd
_cod_database_code               1545423
_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   0.969
_shelx_estimated_absorpt_t_max   0.988
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C11 C 0.8567(7) 0.2560(2) 0.61016(13) 0.0514(9) Uani 1 1 d . .
H11 H 0.8715 0.2786 0.5860 0.062 Uiso 1 1 calc R U
C12 C 0.6509(7) 0.1992(2) 0.60757(12) 0.0478(9) Uani 1 1 d . .
C13 C 0.6254(7) 0.16559(19) 0.64336(12) 0.0480(9) Uani 1 1 d . .
H13 H 0.4849 0.1278 0.6417 0.058 Uiso 1 1 calc R U
C14 C 0.8120(7) 0.1890(2) 0.68176(12) 0.0489(9) Uani 1 1 d . .
C15 C 1.0249(8) 0.2452(2) 0.68434(13) 0.0553(10) Uani 1 1 d . .
H15 H 1.1536 0.2594 0.7096 0.066 Uiso 1 1 calc R U
C16 C 1.0413(7) 0.2795(2) 0.64869(13) 0.0519(9) Uani 1 1 d . .
C17 C 0.7891(9) 0.1566(2) 0.72222(14) 0.0594(11) Uani 1 1 d . .
C18 C 0.5153(12) 0.0776(3) 0.75629(16) 0.0905(16) Uani 1 1 d . .
H18A H 0.6539 0.0482 0.7595 0.136 Uiso 1 1 calc R U
H18B H 0.3440 0.0467 0.7503 0.136 Uiso 1 1 calc R U
H18C H 0.5159 0.1167 0.7846 0.136 Uiso 1 1 calc R U
C19 C 0.2728(8) 0.1200(2) 0.56230(15) 0.0621(11) Uani 1 1 d . .
H19A H 0.1568 0.1295 0.5878 0.074 Uiso 1 1 calc R U
H19B H 0.3499 0.0751 0.5618 0.074 Uiso 1 1 calc R U
C110 C 0.1139(9) 0.1106(3) 0.51673(15) 0.0691(12) Uani 1 1 d . .
H11A H -0.0394 0.0726 0.5137 0.083 Uiso 1 1 calc R U
H11B H 0.0456 0.1569 0.5175 0.083 Uiso 1 1 calc R U
C111 C 0.2672(10) 0.0898(3) 0.47478(15) 0.0748(13) Uani 1 1 d . .
H11C H 0.3489 0.0459 0.4750 0.090 Uiso 1 1 calc R U
H11D H 0.4100 0.1299 0.4758 0.090 Uiso 1 1 calc R U
C112 C 0.0859(10) 0.0742(3) 0.42960(16) 0.0811(13) Uani 1 1 d . .
H11E H -0.0587 0.0348 0.4291 0.097 Uiso 1 1 calc R U
H11F H 0.0060 0.1185 0.4295 0.097 Uiso 1 1 calc R U
C113 C 0.2275(12) 0.0525(3) 0.38752(18) 0.1015(18) Uani 1 1 d . .
H11G H 0.3159 0.0100 0.3887 0.122 Uiso 1 1 calc R U
H11H H 0.3661 0.0931 0.3874 0.122 Uiso 1 1 calc R U
C114 C 0.0509(13) 0.0327(3) 0.34223(15) 0.0981(18) Uani 1 1 d . .
H11I H 0.1626 0.0197 0.3163 0.118 Uiso 1 1 calc R U
H11J H -0.0769 -0.0109 0.3409 0.118 Uiso 1 1 calc R U
C115 C -0.0963(10) 0.0919(3) 0.33626(15) 0.0726(12) Uani 1 1 d . .
C116 C 1.2138(10) 0.8605(3) 0.66853(15) 0.0694(12) Uani 1 1 d . .
C117 C 1.3578(11) 0.8047(3) 0.67385(18) 0.0824(14) Uani 1 1 d . .
C118 C 1.4889(12) 0.7579(3) 0.6777(2) 0.1028(18) Uani 1 1 d . .
C119 C 1.6477(13) 0.6997(4) 0.6823(3) 0.130(2) Uani 1 1 d . .
H11K H 1.7487 0.7152 0.7125 0.156 Uiso 1 1 calc R U
H11L H 1.7751 0.6930 0.6585 0.156 Uiso 1 1 calc R U
C120 C 1.4766(11) 0.6285(3) 0.6775(2) 0.1054(19) Uani 1 1 d . .
H12A H 1.3637 0.6156 0.6485 0.126 Uiso 1 1 calc R U
H12B H 1.3599 0.6344 0.7029 0.126 Uiso 1 1 calc R U
C121 C 1.6371(11) 0.5646(3) 0.6778(2) 0.0973(17) Uani 1 1 d . .
H12C H 1.7366 0.5541 0.6501 0.117 Uiso 1 1 calc R U
H12D H 1.7655 0.5794 0.7049 0.117 Uiso 1 1 calc R U
C122 C 1.4562(10) 0.4953(2) 0.6788(2) 0.0872(15) Uani 1 1 d . .
H12E H 1.3262 0.4814 0.6519 0.105 Uiso 1 1 calc R U
H12F H 1.3579 0.5062 0.7066 0.105 Uiso 1 1 calc R U
C123 C 1.6042(9) 0.4296(2) 0.67856(19) 0.0764(13) Uani 1 1 d . .
H12G H 1.6803 0.4139 0.6487 0.092 Uiso 1 1 calc R U
H12H H 1.7517 0.4456 0.7026 0.092 Uiso 1 1 calc R U
C124 C 1.4305(8) 0.3645(2) 0.68654(16) 0.0684(12) Uani 1 1 d . .
H12I H 1.5384 0.3263 0.6892 0.082 Uiso 1 1 calc R U
H12J H 1.3421 0.3797 0.7152 0.082 Uiso 1 1 calc R U
C21 C 0.7608(7) 0.18224(19) 0.94749(12) 0.0434(8) Uani 1 1 d . .
H21 H 0.7800 0.2277 0.9702 0.052 Uiso 1 1 calc R U
C22 C 0.9206(6) 0.17261(19) 0.91059(12) 0.0429(8) Uani 1 1 d . .
C23 C 0.8970(7) 0.10481(19) 0.87655(11) 0.0415(8) Uani 1 1 d . .
H23 H 1.0072 0.0979 0.8519 0.050 Uiso 1 1 calc R U
C24 C 0.7033(7) 0.04733(19) 0.88033(12) 0.0422(8) Uani 1 1 d . .
C25 C 0.5363(6) 0.05727(19) 0.91729(12) 0.0425(8) Uani 1 1 d . .
H25 H 0.4041 0.0193 0.9191 0.051 Uiso 1 1 calc R U
C26 C 0.5724(6) 0.12466(19) 0.95098(11) 0.0408(8) Uani 1 1 d . .
C27 C 0.6661(8) -0.0263(2) 0.84519(12) 0.0484(9) Uani 1 1 d . .
C28 C 0.8461(12) -0.1027(2) 0.78002(16) 0.0901(16) Uani 1 1 d . .
H28A H 0.8512 -0.1413 0.7954 0.135 Uiso 1 1 calc R U
H28B H 0.9990 -0.1008 0.7620 0.135 Uiso 1 1 calc R U
H28C H 0.6843 -0.1128 0.7598 0.135 Uiso 1 1 calc R U
C29 C 1.2635(7) 0.2279(2) 0.87144(13) 0.0478(9) Uani 1 1 d . .
H29A H 1.1513 0.2144 0.8424 0.057 Uiso 1 1 calc R U
H29B H 1.3801 0.1902 0.8703 0.057 Uiso 1 1 calc R U
C210 C 1.4287(8) 0.3026(2) 0.87811(14) 0.0570(10) Uani 1 1 d . .
H21A H 1.5480 0.3139 0.9063 0.068 Uiso 1 1 calc R U
H21B H 1.3101 0.3404 0.8823 0.068 Uiso 1 1 calc R U
C211 C 1.5937(7) 0.3055(2) 0.83721(14) 0.0545(10) Uani 1 1 d . .
H21C H 1.4760 0.2903 0.8087 0.065 Uiso 1 1 calc R U
H21D H 1.7222 0.2705 0.8346 0.065 Uiso 1 1 calc R U
C212 C 1.7432(8) 0.3825(2) 0.84212(15) 0.0576(10) Uani 1 1 d . .
H21E H 1.8601 0.3974 0.8707 0.069 Uiso 1 1 calc R U
H21F H 1.6138 0.4173 0.8450 0.069 Uiso 1 1 calc R U
C213 C 1.9111(8) 0.3880(2) 0.80169(15) 0.0609(11) Uani 1 1 d . .
H21G H 2.0433 0.3540 0.7991 0.073 Uiso 1 1 calc R U
H21H H 1.7953 0.3724 0.7730 0.073 Uiso 1 1 calc R U
C214 C 2.0541(8) 0.4653(2) 0.80688(19) 0.0714(13) Uani 1 1 d . .
H21I H 2.1664 0.4813 0.8360 0.086 Uiso 1 1 calc R U
H21J H 2.1708 0.4636 0.7817 0.086 Uiso 1 1 calc R U
C215 C 1.8719(8) 0.5199(2) 0.80644(16) 0.0641(11) Uani 1 1 d . .
C216 C 1.7224(8) 0.5648(2) 0.80718(15) 0.0568(10) Uani 1 1 d . .
C217 C 1.5549(8) 0.6177(2) 0.80962(14) 0.0548(10) Uani 1 1 d . .
C218 C 1.4137(8) 0.6649(2) 0.81279(14) 0.0547(10) Uani 1 1 d . .
C219 C 1.2353(7) 0.7230(2) 0.82167(14) 0.0540(9) Uani 1 1 d . .
H21K H 1.0722 0.7055 0.8011 0.065 Uiso 1 1 calc R U
H21L H 1.3240 0.7672 0.8149 0.065 Uiso 1 1 calc R U
C220 C -0.1639(7) 0.2576(2) 1.12794(13) 0.0524(9) Uani 1 1 d . .
H22A H -0.3284 0.2452 1.1076 0.063 Uiso 1 1 calc R U
H22B H -0.0618 0.3010 1.1223 0.063 Uiso 1 1 calc R U
C221 C -0.0031(7) 0.1935(2) 1.11525(13) 0.0484(9) Uani 1 1 d . .
H22C H -0.1020 0.1504 1.1218 0.058 Uiso 1 1 calc R U
H22D H 0.1650 0.2064 1.1346 0.058 Uiso 1 1 calc R U
C222 C 0.0570(7) 0.1735(2) 1.06415(12) 0.0493(9) Uani 1 1 d . .
H22E H -0.1102 0.1647 1.0448 0.059 Uiso 1 1 calc R U
H22F H 0.1686 0.2153 1.0582 0.059 Uiso 1 1 calc R U
C223 C 0.1970(7) 0.1059(2) 1.05051(13) 0.0514(9) Uani 1 1 d . .
H22G H 0.0872 0.0649 1.0576 0.062 Uiso 1 1 calc R U
H22H H 0.3655 0.1156 1.0696 0.062 Uiso 1 1 calc R U
C224 C 0.2554(7) 0.08206(19) 0.99957(12) 0.0467(9) Uani 1 1 d . .
H22I H 0.3376 0.0368 0.9932 0.056 Uiso 1 1 calc R U
H22J H 0.0899 0.0725 0.9797 0.056 Uiso 1 1 calc R U
O11 O 0.4788(5) 0.18075(15) 0.56856(9) 0.0635(7) Uani 1 1 d . .
O12 O 1.2371(6) 0.33673(15) 0.64785(10) 0.0677(8) Uani 1 1 d . .
O13 O 0.9524(7) 0.17155(19) 0.75471(11) 0.0877(10) Uani 1 1 d . .
O14 O 0.5633(7) 0.10932(17) 0.71820(10) 0.0736(8) Uani 1 1 d . .
O21 O 1.0998(5) 0.23310(14) 0.91003(9) 0.0575(7) Uani 1 1 d . .
O22 O 0.4334(5) 0.14061(13) 0.99045(8) 0.0497(6) Uani 1 1 d . .
O23 O 0.4948(7) -0.07660(16) 0.84477(11) 0.0839(10) Uani 1 1 d . .
O24 O 0.8517(6) -0.03161(15) 0.81478(10) 0.0702(8) Uani 1 1 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
C12 C11 C16 120.0(4) . .
C12 C11 H11 120.0 . .
C16 C11 H11 120.0 . .
O11 C12 C11 115.4(3) . .
O11 C12 C13 123.9(3) . .
C11 C12 C13 120.6(3) . .
C12 C13 C14 119.2(4) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C13 C14 C15 120.9(4) . .
C13 C14 C17 121.5(4) . .
C15 C14 C17 117.6(3) . .
C16 C15 C14 118.8(3) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
O12 C16 C11 115.2(3) . .
O12 C16 C15 124.2(3) . .
C11 C16 C15 120.5(4) . .
O13 C17 O14 123.6(4) . .
O13 C17 C14 124.1(4) . .
O14 C17 C14 112.3(3) . .
O14 C18 H18A 109.5 . .
O14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O11 C19 C110 108.1(3) . .
O11 C19 H19A 110.1 . .
C110 C19 H19A 110.1 . .
O11 C19 H19B 110.1 . .
C110 C19 H19B 110.1 . .
H19A C19 H19B 108.4 . .
C111 C110 C19 114.7(4) . .
C111 C110 H11A 108.6 . .
C19 C110 H11A 108.6 . .
C111 C110 H11B 108.6 . .
C19 C110 H11B 108.6 . .
H11A C110 H11B 107.6 . .
C110 C111 C112 111.6(4) . .
C110 C111 H11C 109.3 . .
C112 C111 H11C 109.3 . .
C110 C111 H11D 109.3 . .
C112 C111 H11D 109.3 . .
H11C C111 H11D 108.0 . .
C113 C112 C111 113.4(4) . .
C113 C112 H11E 108.9 . .
C111 C112 H11E 108.9 . .
C113 C112 H11F 108.9 . .
C111 C112 H11F 108.9 . .
H11E C112 H11F 107.7 . .
C112 C113 C114 114.7(5) . .
C112 C113 H11G 108.6 . .
C114 C113 H11G 108.6 . .
C112 C113 H11H 108.6 . .
C114 C113 H11H 108.6 . .
H11G C113 H11H 107.6 . .
C115 C114 C113 114.2(4) . .
C115 C114 H11I 108.7 . .
C113 C114 H11I 108.7 . .
C115 C114 H11J 108.7 . .
C113 C114 H11J 108.7 . .
H11I C114 H11J 107.6 . .
C116 C115 C114 179.8(6) 2_666 .
C115 C116 C117 178.8(5) 2_666 .
C118 C117 C116 177.6(6) . .
C117 C118 C119 179.3(7) . .
C118 C119 C120 111.7(5) . .
C118 C119 H11K 109.3 . .
C120 C119 H11K 109.3 . .
C118 C119 H11L 109.3 . .
C120 C119 H11L 109.3 . .
H11K C119 H11L 107.9 . .
C119 C120 C121 113.2(5) . .
C119 C120 H12A 108.9 . .
C121 C120 H12A 108.9 . .
C119 C120 H12B 108.9 . .
C121 C120 H12B 108.9 . .
H12A C120 H12B 107.8 . .
C122 C121 C120 111.5(4) . .
C122 C121 H12C 109.3 . .
C120 C121 H12C 109.3 . .
C122 C121 H12D 109.3 . .
C120 C121 H12D 109.3 . .
H12C C121 H12D 108.0 . .
C121 C122 C123 113.9(4) . .
C121 C122 H12E 108.8 . .
C123 C122 H12E 108.8 . .
C121 C122 H12F 108.8 . .
C123 C122 H12F 108.8 . .
H12E C122 H12F 107.7 . .
C124 C123 C122 113.7(4) . .
C124 C123 H12G 108.8 . .
C122 C123 H12G 108.8 . .
C124 C123 H12H 108.8 . .
C122 C123 H12H 108.8 . .
H12G C123 H12H 107.7 . .
O12 C124 C123 107.5(4) . .
O12 C124 H12I 110.2 . .
C123 C124 H12I 110.2 . .
O12 C124 H12J 110.2 . .
C123 C124 H12J 110.2 . .
H12I C124 H12J 108.5 . .
C22 C21 C26 120.2(3) . .
C22 C21 H21 119.9 . .
C26 C21 H21 119.9 . .
O21 C22 C21 115.9(3) . .
O21 C22 C23 123.3(3) . .
C21 C22 C23 120.8(3) . .
C22 C23 C24 118.2(3) . .
C22 C23 H23 120.9 . .
C24 C23 H23 120.9 . .
C23 C24 C25 121.2(3) . .
C23 C24 C27 121.2(3) . .
C25 C24 C27 117.6(3) . .
C26 C25 C24 118.5(3) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
O22 C26 C25 124.7(3) . .
O22 C26 C21 114.4(3) . .
C25 C26 C21 120.9(3) . .
O23 C27 O24 123.1(4) . .
O23 C27 C24 124.7(3) . .
O24 C27 C24 112.1(3) . .
O24 C28 H28A 109.5 . .
O24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O21 C29 C210 107.8(3) . .
O21 C29 H29A 110.1 . .
C210 C29 H29A 110.1 . .
O21 C29 H29B 110.1 . .
C210 C29 H29B 110.1 . .
H29A C29 H29B 108.5 . .
C29 C210 C211 112.4(3) . .
C29 C210 H21A 109.1 . .
C211 C210 H21A 109.1 . .
C29 C210 H21B 109.1 . .
C211 C210 H21B 109.1 . .
H21A C210 H21B 107.9 . .
C210 C211 C212 112.5(3) . .
C210 C211 H21C 109.1 . .
C212 C211 H21C 109.1 . .
C210 C211 H21D 109.1 . .
C212 C211 H21D 109.1 . .
H21C C211 H21D 107.8 . .
C211 C212 C213 114.3(3) . .
C211 C212 H21E 108.7 . .
C213 C212 H21E 108.7 . .
C211 C212 H21F 108.7 . .
C213 C212 H21F 108.7 . .
H21E C212 H21F 107.6 . .
C214 C213 C212 113.4(3) . .
C214 C213 H21G 108.9 . .
C212 C213 H21G 108.9 . .
C214 C213 H21H 108.9 . .
C212 C213 H21H 108.9 . .
H21G C213 H21H 107.7 . .
C215 C214 C213 113.5(3) . .
C215 C214 H21I 108.9 . .
C213 C214 H21I 108.9 . .
C215 C214 H21J 108.9 . .
C213 C214 H21J 108.9 . .
H21I C214 H21J 107.7 . .
C216 C215 C214 178.4(5) . .
C215 C216 C217 177.9(5) . .
C218 C217 C216 178.1(5) . .
C217 C218 C219 174.1(4) . .
C218 C219 C220 111.1(3) . 2_667
C218 C219 H21K 109.4 . .
C220 C219 H21K 109.4 2_667 .
C218 C219 H21L 109.4 . .
C220 C219 H21L 109.4 2_667 .
H21K C219 H21L 108.0 . .
C221 C220 C219 113.9(3) . 2_667
C221 C220 H22A 108.8 . .
C219 C220 H22A 108.8 2_667 .
C221 C220 H22B 108.8 . .
C219 C220 H22B 108.8 2_667 .
H22A C220 H22B 107.7 . .
C220 C221 C222 112.7(3) . .
C220 C221 H22C 109.1 . .
C222 C221 H22C 109.1 . .
C220 C221 H22D 109.1 . .
C222 C221 H22D 109.1 . .
H22C C221 H22D 107.8 . .
C223 C222 C221 112.7(3) . .
C223 C222 H22E 109.0 . .
C221 C222 H22E 109.0 . .
C223 C222 H22F 109.0 . .
C221 C222 H22F 109.0 . .
H22E C222 H22F 107.8 . .
C222 C223 C224 115.1(3) . .
C222 C223 H22G 108.5 . .
C224 C223 H22G 108.5 . .
C222 C223 H22H 108.5 . .
C224 C223 H22H 108.5 . .
H22G C223 H22H 107.5 . .
O22 C224 C223 108.0(3) . .
O22 C224 H22I 110.1 . .
C223 C224 H22I 110.1 . .
O22 C224 H22J 110.1 . .
C223 C224 H22J 110.1 . .
H22I C224 H22J 108.4 . .
C12 O11 C19 118.4(3) . .
C16 O12 C124 118.4(3) . .
C17 O14 C18 116.9(4) . .
C22 O21 C29 118.7(3) . .
C26 O22 C224 118.3(3) . .
C27 O24 C28 117.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C12 1.379(5) .
C11 C16 1.384(5) .
C11 H11 0.9300 .
C12 O11 1.360(4) .
C12 C13 1.382(5) .
C13 C14 1.387(5) .
C13 H13 0.9300 .
C14 C15 1.395(5) .
C14 C17 1.494(6) .
C15 C16 1.384(5) .
C15 H15 0.9300 .
C16 O12 1.375(5) .
C17 O13 1.193(5) .
C17 O14 1.335(5) .
C18 O14 1.434(5) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 O11 1.413(5) .
C19 C110 1.504(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C110 C111 1.485(6) .
C110 H11A 0.9700 .
C110 H11B 0.9700 .
C111 C112 1.534(6) .
C111 H11C 0.9700 .
C111 H11D 0.9700 .
C112 C113 1.457(7) .
C112 H11E 0.9700 .
C112 H11F 0.9700 .
C113 C114 1.517(7) .
C113 H11G 0.9700 .
C113 H11H 0.9700 .
C114 C115 1.456(7) .
C114 H11I 0.9700 .
C114 H11J 0.9700 .
C115 C116 1.169(6) 2_666
C116 C115 1.169(6) 2_666
C116 C117 1.387(8) .
C117 C118 1.189(7) .
C118 C119 1.465(9) .
C119 C120 1.472(7) .
C119 H11K 0.9700 .
C119 H11L 0.9700 .
C120 C121 1.531(7) .
C120 H12A 0.9700 .
C120 H12B 0.9700 .
C121 C122 1.506(7) .
C121 H12C 0.9700 .
C121 H12D 0.9700 .
C122 C123 1.518(6) .
C122 H12E 0.9700 .
C122 H12F 0.9700 .
C123 C124 1.496(6) .
C123 H12G 0.9700 .
C123 H12H 0.9700 .
C124 O12 1.417(5) .
C124 H12I 0.9700 .
C124 H12J 0.9700 .
C21 C22 1.376(5) .
C21 C26 1.380(5) .
C21 H21 0.9300 .
C22 O21 1.368(4) .
C22 C23 1.391(5) .
C23 C24 1.397(5) .
C23 H23 0.9300 .
C24 C25 1.401(5) .
C24 C27 1.484(5) .
C25 C26 1.378(5) .
C25 H25 0.9300 .
C26 O22 1.377(4) .
C27 O23 1.197(4) .
C27 O24 1.323(4) .
C28 O24 1.454(5) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 O21 1.433(4) .
C29 C210 1.503(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C210 C211 1.513(5) .
C210 H21A 0.9700 .
C210 H21B 0.9700 .
C211 C212 1.516(5) .
C211 H21C 0.9700 .
C211 H21D 0.9700 .
C212 C213 1.520(5) .
C212 H21E 0.9700 .
C212 H21F 0.9700 .
C213 C214 1.508(6) .
C213 H21G 0.9700 .
C213 H21H 0.9700 .
C214 C215 1.462(6) .
C214 H21I 0.9700 .
C214 H21J 0.9700 .
C215 C216 1.195(5) .
C216 C217 1.371(6) .
C217 C218 1.192(5) .
C218 C219 1.475(5) .
C219 C220 1.518(5) 2_667
C219 H21K 0.9700 .
C219 H21L 0.9700 .
C220 C221 1.508(5) .
C220 C219 1.518(5) 2_667
C220 H22A 0.9700 .
C220 H22B 0.9700 .
C221 C222 1.522(5) .
C221 H22C 0.9700 .
C221 H22D 0.9700 .
C222 C223 1.501(5) .
C222 H22E 0.9700 .
C222 H22F 0.9700 .
C223 C224 1.517(5) .
C223 H22G 0.9700 .
C223 H22H 0.9700 .
C224 O22 1.425(4) .
C224 H22I 0.9700 .
C224 H22J 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.014 0.500 0.000 264 75 ' '
2 0.070 0.500 0.500 356 113 ' '
