#------------------------------------------------------------------------------
#$Date: 2019-11-23 18:24:55 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/62/4036229.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_4036229
loop_
_publ_author_name
'Hu, Wei-Bo'
'Xie, Chang-Dong'
'Hu, Wen-Jing'
'Zhao, Xiao-Li'
'Liu, Yahu A.'
'Huo, Ji-Chuan'
'Li, Jiu-Sheng'
'Jiang, Biao'
'Wen, Ke'
_publ_section_title
;
 Selectivity and Cooperativity in the Binding of Multiple Guests to a
 Pillar[5]arene-Crown Ether Fused Tricyclic Host.
;
_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7994
_journal_page_last               8000
_journal_paper_doi               10.1021/acs.joc.5b01038
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C51 H60 O13'
_chemical_formula_weight         880.99
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 94.2900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3918(4)
_cell_length_b                   12.0736(4)
_cell_length_c                   34.0914(11)
_cell_measurement_temperature    296(2)
_cell_volume                     5086.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1123
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            58994
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0002(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1214P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2326
_reflns_number_gt                3703
_reflns_number_total             8991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5b01038_si_002.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4036229
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
O1 O 0.6028(2) 2.3217(3) -0.14560(9) 0.0838(9) Uani 1 1 d .
O2 O 0.8104(3) 2.3541(3) 0.00247(9) 0.0917(10) Uani 1 1 d .
O3 O 0.7636(3) 2.4728(4) -0.25421(9) 0.1163(12) Uani 1 1 d .
O4 O 0.8482(3) 2.6458(3) -0.10496(10) 0.0939(10) Uani 1 1 d .
O5 O 1.1151(3) 2.2156(3) -0.26192(9) 0.0946(10) Uani 1 1 d .
O6 O 1.1487(3) 2.6258(2) -0.19080(9) 0.0836(9) Uani 1 1 d .
O7 O 1.1353(3) 1.9175(2) -0.16087(8) 0.0805(9) Uani 1 1 d .
O8 O 1.3477(2) 2.3142(2) -0.13462(8) 0.0776(8) Uani 1 1 d .
O9 O 1.1742(2) 2.1287(2) -0.02209(7) 0.0651(7) Uani 1 1 d .
O10 O 1.3563(3) 2.2708(3) -0.00320(9) 0.1011(11) Uani 1 1 d .
O11 O 0.7809(2) 1.9804(3) -0.08787(8) 0.0856(9) Uani 1 1 d .
O12 O 0.5898(4) 1.9369(6) -0.12880(17) 0.197(3) Uani 1 1 d .
O13 O 0.4952(4) 1.7910(6) -0.07032(17) 0.172(2) Uani 1 1 d .
C1 C 0.8791(3) 2.0945(3) -0.04202(10) 0.0501(9) Uani 1 1 d .
C2 C 0.8802(3) 2.0187(3) -0.07243(11) 0.0584(10) Uani 1 1 d .
C3 C 0.9784(3) 1.9820(3) -0.08511(11) 0.0581(10) Uani 1 1 d .
H3A H 0.9782 1.9315 -0.1057 0.070 Uiso 1 1 calc R
C4 C 1.0754(3) 2.0188(3) -0.06778(10) 0.0481(9) Uani 1 1 d .
C5 C 1.0744(3) 2.0945(3) -0.03748(10) 0.0503(9) Uani 1 1 d .
C6 C 0.9768(3) 2.1316(3) -0.02524(10) 0.0534(10) Uani 1 1 d .
H6A H 0.9773 2.1833 -0.0050 0.064 Uiso 1 1 calc R
C7 C 1.1807(3) 1.9773(3) -0.08253(10) 0.0588(10) Uani 1 1 d .
H7A H 1.1716 1.9011 -0.0911 0.071 Uiso 1 1 calc R
H7B H 1.2369 1.9790 -0.0611 0.071 Uiso 1 1 calc R
C8 C 1.2158(3) 2.0472(3) -0.11646(10) 0.0542(10) Uani 1 1 d .
C9 C 1.1921(3) 2.0157(3) -0.15509(11) 0.0573(10) Uani 1 1 d .
C10 C 1.2228(3) 2.0808(3) -0.18551(11) 0.0637(11) Uani 1 1 d .
H10A H 1.2079 2.0571 -0.2113 0.076 Uiso 1 1 calc R
C11 C 1.2752(3) 2.1808(3) -0.17844(11) 0.0586(10) Uani 1 1 d .
C12 C 1.2977(3) 2.2139(3) -0.13997(11) 0.0591(10) Uani 1 1 d .
C13 C 1.2705(3) 2.1462(3) -0.10925(10) 0.0556(10) Uani 1 1 d .
H13A H 1.2892 2.1677 -0.0834 0.067 Uiso 1 1 calc R
C14 C 1.3003(3) 2.2557(3) -0.21252(11) 0.0635(11) Uani 1 1 d .
H14A H 1.3692 2.2923 -0.2062 0.076 Uiso 1 1 calc R
H14B H 1.3071 2.2109 -0.2358 0.076 Uiso 1 1 calc R
C15 C 1.2140(3) 2.3421(4) -0.22128(11) 0.0616(11) Uani 1 1 d .
C16 C 1.2240(3) 2.4462(4) -0.20334(11) 0.0637(11) Uani 1 1 d .
H16A H 1.2859 2.4632 -0.1874 0.076 Uiso 1 1 calc R
C17 C 1.1431(4) 2.5237(3) -0.20913(11) 0.0657(11) Uani 1 1 d .
C18 C 1.0507(4) 2.5032(4) -0.23312(11) 0.0646(11) Uani 1 1 d .
C19 C 1.0419(3) 2.4003(4) -0.25113(11) 0.0695(12) Uani 1 1 d .
H19A H 0.9810 2.3850 -0.2679 0.083 Uiso 1 1 calc R
C20 C 1.1209(4) 2.3192(4) -0.24502(12) 0.0651(11) Uani 1 1 d .
C21 C 0.9619(4) 2.5861(4) -0.23936(12) 0.0794(13) Uani 1 1 d .
H21A H 0.9267 2.5765 -0.2655 0.095 Uiso 1 1 calc R
H21B H 0.9927 2.6600 -0.2379 0.095 Uiso 1 1 calc R
C22 C 0.8781(4) 2.5758(4) -0.20934(12) 0.0681(11) Uani 1 1 d .
C23 C 0.8985(4) 2.6185(3) -0.17172(13) 0.0722(12) Uani 1 1 d .
H23A H 0.9622 2.6577 -0.1658 0.087 Uiso 1 1 calc R
C24 C 0.8270(4) 2.6046(4) -0.14273(13) 0.0729(12) Uani 1 1 d .
C25 C 0.7301(4) 2.5511(3) -0.15100(13) 0.0687(12) Uani 1 1 d .
C26 C 0.7084(4) 2.5104(4) -0.18907(14) 0.0821(13) Uani 1 1 d .
H26A H 0.6423 2.4762 -0.1957 0.099 Uiso 1 1 calc R
C27 C 0.7822(4) 2.5195(4) -0.21694(12) 0.0784(13) Uani 1 1 d .
C28 C 0.6515(3) 2.5335(4) -0.11966(13) 0.0800(13) Uani 1 1 d .
H28A H 0.5791 2.5254 -0.1322 0.096 Uiso 1 1 calc R
H28B H 0.6521 2.5983 -0.1029 0.096 Uiso 1 1 calc R
C29 C 0.6789(3) 2.4317(4) -0.09445(12) 0.0649(11) Uani 1 1 d .
C30 C 0.7292(3) 2.4407(4) -0.05759(12) 0.0713(12) Uani 1 1 d .
H30A H 0.7444 2.5106 -0.0471 0.086 Uiso 1 1 calc R
C31 C 0.7583(3) 2.3473(4) -0.03529(11) 0.0666(11) Uani 1 1 d .
C32 C 0.7377(3) 2.2419(3) -0.04966(11) 0.0561(10) Uani 1 1 d .
C33 C 0.6832(3) 2.2328(4) -0.08705(12) 0.0637(11) Uani 1 1 d .
H33A H 0.6657 2.1630 -0.0972 0.076 Uiso 1 1 calc R
C34 C 0.6549(3) 2.3255(4) -0.10907(12) 0.0628(11) Uani 1 1 d .
C35 C 0.7746(3) 1.9266(4) -0.12469(12) 0.0752(12) Uani 1 1 d .
H35A H 0.8267 1.8666 -0.1242 0.090 Uiso 1 1 calc R
H35B H 0.7920 1.9786 -0.1450 0.090 Uiso 1 1 calc R
C36 C 0.6645(5) 1.8822(6) -0.13382(19) 0.131(2) Uani 1 1 d .
H36A H 0.6591 1.8603 -0.1613 0.158 Uiso 1 1 calc R
H36B H 0.6583 1.8152 -0.1185 0.158 Uiso 1 1 calc R
C37 C 0.4806(4) 1.8939(6) -0.1285(2) 0.125(2) Uani 1 1 d .
H37A H 0.4316 1.9494 -0.1402 0.150 Uiso 1 1 calc R
H37B H 0.4752 1.8295 -0.1455 0.150 Uiso 1 1 calc R
C38 C 0.4430(6) 1.8633(11) -0.0920(3) 0.218(5) Uani 1 1 d .
H38A H 0.4387 1.9303 -0.0765 0.262 Uiso 1 1 calc R
H38B H 0.3696 1.8362 -0.0971 0.262 Uiso 1 1 calc R
C39 C 0.4684(6) 1.7638(10) -0.0326(3) 0.228(5) Uani 1 1 d .
H39A H 0.4496 1.8324 -0.0199 0.274 Uiso 1 1 calc R
H39B H 0.4031 1.7195 -0.0354 0.274 Uiso 1 1 calc R
C40 C 0.5839(4) 2.2166(5) -0.16248(14) 0.1055(18) Uani 1 1 d .
H40A H 0.5475 2.2248 -0.1882 0.158 Uiso 1 1 calc R
H40B H 0.5396 2.1739 -0.1462 0.158 Uiso 1 1 calc R
H40C H 0.6517 2.1794 -0.1646 0.158 Uiso 1 1 calc R
C41 C 0.8175(6) 2.4568(5) 0.02064(17) 0.160(3) Uani 1 1 d .
H41A H 0.8549 2.4494 0.0462 0.241 Uiso 1 1 calc R
H41B H 0.7460 2.4852 0.0233 0.241 Uiso 1 1 calc R
H41C H 0.8565 2.5069 0.0050 0.241 Uiso 1 1 calc R
C42 C 0.7061(6) 2.3727(7) -0.25751(18) 0.162(3) Uani 1 1 d .
H42A H 0.6985 2.3502 -0.2846 0.243 Uiso 1 1 calc R
H42B H 0.6358 2.3827 -0.2480 0.243 Uiso 1 1 calc R
H42C H 0.7447 2.3167 -0.2422 0.243 Uiso 1 1 calc R
C43 C 0.9567(5) 2.6544(5) -0.09033(17) 0.127(2) Uani 1 1 d .
H43A H 0.9601 2.6830 -0.0640 0.190 Uiso 1 1 calc R
H43B H 0.9943 2.7036 -0.1067 0.190 Uiso 1 1 calc R
H43C H 0.9899 2.5826 -0.0902 0.190 Uiso 1 1 calc R
C44 C 1.0109(4) 2.1748(4) -0.27483(15) 0.1006(16) Uani 1 1 d .
H44A H 1.0178 2.1024 -0.2861 0.151 Uiso 1 1 calc R
H44B H 0.9776 2.2240 -0.2943 0.151 Uiso 1 1 calc R
H44C H 0.9669 2.1704 -0.2529 0.151 Uiso 1 1 calc R
C45 C 1.2310(5) 2.6454(4) -0.16090(15) 0.1040(16) Uani 1 1 d .
H45A H 1.2243 2.7195 -0.1511 0.156 Uiso 1 1 calc R
H45B H 1.3003 2.6367 -0.1713 0.156 Uiso 1 1 calc R
H45C H 1.2244 2.5935 -0.1399 0.156 Uiso 1 1 calc R
C46 C 1.0865(5) 1.8955(4) -0.19797(15) 0.121(2) Uani 1 1 d .
H46A H 1.0504 1.8252 -0.1977 0.182 Uiso 1 1 calc R
H46B H 1.1405 1.8937 -0.2167 0.182 Uiso 1 1 calc R
H46C H 1.0347 1.9525 -0.2051 0.182 Uiso 1 1 calc R
C47 C 1.3695(4) 2.3541(4) -0.09605(14) 0.1001(16) Uani 1 1 d .
H47A H 1.4043 2.4250 -0.0969 0.150 Uiso 1 1 calc R
H47B H 1.4162 2.3030 -0.0814 0.150 Uiso 1 1 calc R
H47C H 1.3030 2.3614 -0.0836 0.150 Uiso 1 1 calc R
C48 C 1.1798(3) 2.2083(3) 0.00801(12) 0.0693(11) Uani 1 1 d .
H48A H 1.1344 2.1862 0.0286 0.083 Uiso 1 1 calc R
H48B H 1.1541 2.2792 -0.0023 0.083 Uiso 1 1 calc R
C49 C 1.2951(3) 2.2185(4) 0.02439(12) 0.0775(13) Uani 1 1 d .
H49A H 1.2984 2.2614 0.0485 0.093 Uiso 1 1 calc R
H49B H 1.3246 2.1455 0.0304 0.093 Uiso 1 1 calc R
C50 C 1.4628(6) 2.2889(9) 0.0078(2) 0.188(4) Uani 1 1 d .
H50A H 1.4976 2.2892 -0.0168 0.226 Uiso 1 1 calc R
H50B H 1.4653 2.3650 0.0170 0.226 Uiso 1 1 calc R
C51 C 0.7746(3) 2.1382(3) -0.02789(11) 0.0620(11) Uani 1 1 d .
H51A H 0.7190 2.0818 -0.0317 0.074 Uiso 1 1 calc R
H51B H 0.7848 2.1541 0.0000 0.074 Uiso 1 1 calc R
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
C34 O1 C40 117.3(4) .
C41 O2 C31 118.2(4) .
C27 O3 C42 118.1(4) .
C24 O4 C43 117.9(4) .
C20 O5 C44 117.5(4) .
C17 O6 C45 119.2(4) .
C9 O7 C46 118.4(3) .
C12 O8 C47 118.8(3) .
C5 O9 C48 118.8(3) .
C50 O10 C49 116.7(4) .
C2 O11 C35 118.8(3) .
C36 O12 C37 123.6(7) .
C38 O13 C39 123.1(7) .
C6 C1 C2 118.0(3) .
C6 C1 C51 120.2(3) .
C2 C1 C51 121.8(4) .
O11 C2 C1 116.7(3) .
O11 C2 C3 123.3(3) .
C1 C2 C3 120.0(4) .
C4 C3 C2 121.3(3) .
C4 C3 H3A 119.3 .
C2 C3 H3A 119.3 .
C3 C4 C5 118.7(3) .
C3 C4 C7 119.8(3) .
C5 C4 C7 121.5(4) .
O9 C5 C4 115.4(3) .
O9 C5 C6 124.8(3) .
C4 C5 C6 119.8(4) .
C1 C6 C5 122.1(3) .
C1 C6 H6A 118.9 .
C5 C6 H6A 118.9 .
C4 C7 C8 111.7(3) .
C4 C7 H7A 109.3 .
C8 C7 H7A 109.3 .
C4 C7 H7B 109.3 .
C8 C7 H7B 109.3 .
H7A C7 H7B 107.9 .
C9 C8 C13 118.2(3) .
C9 C8 C7 121.3(4) .
C13 C8 C7 120.5(3) .
C10 C9 C8 120.6(4) .
C10 C9 O7 123.2(4) .
C8 C9 O7 116.2(3) .
C9 C10 C11 121.3(4) .
C9 C10 H10A 119.4 .
C11 C10 H10A 119.4 .
C12 C11 C10 118.5(4) .
C12 C11 C14 121.0(4) .
C10 C11 C14 120.4(4) .
O8 C12 C11 116.2(3) .
O8 C12 C13 123.6(4) .
C11 C12 C13 120.2(4) .
C8 C13 C12 121.1(3) .
C8 C13 H13A 119.5 .
C12 C13 H13A 119.5 .
C15 C14 C11 112.3(3) .
C15 C14 H14A 109.1 .
C11 C14 H14A 109.1 .
C15 C14 H14B 109.1 .
C11 C14 H14B 109.1 .
H14A C14 H14B 107.9 .
C20 C15 C16 118.5(4) .
C20 C15 C14 121.6(4) .
C16 C15 C14 119.8(4) .
C17 C16 C15 120.6(4) .
C17 C16 H16A 119.7 .
C15 C16 H16A 119.7 .
C16 C17 C18 121.8(4) .
C16 C17 O6 122.1(4) .
C18 C17 O6 116.1(4) .
C17 C18 C19 117.3(4) .
C17 C18 C21 122.4(4) .
C19 C18 C21 120.4(4) .
C18 C19 C20 122.3(4) .
C18 C19 H19A 118.9 .
C20 C19 H19A 118.9 .
O5 C20 C15 116.1(4) .
O5 C20 C19 124.3(4) .
C15 C20 C19 119.5(4) .
C18 C21 C22 112.6(3) .
C18 C21 H21A 109.1 .
C22 C21 H21A 109.1 .
C18 C21 H21B 109.1 .
C22 C21 H21B 109.1 .
H21A C21 H21B 107.8 .
C27 C22 C23 116.9(4) .
C27 C22 C21 122.6(4) .
C23 C22 C21 120.4(4) .
C24 C23 C22 122.1(4) .
C24 C23 H23A 118.9 .
C22 C23 H23A 118.9 .
C25 C24 C23 120.4(4) .
C25 C24 O4 117.5(4) .
C23 C24 O4 122.1(5) .
C24 C25 C26 117.5(4) .
C24 C25 C28 121.3(4) .
C26 C25 C28 121.2(5) .
C27 C26 C25 121.6(5) .
C27 C26 H26A 119.2 .
C25 C26 H26A 119.2 .
C26 C27 C22 121.4(4) .
C26 C27 O3 121.7(5) .
C22 C27 O3 117.0(4) .
C25 C28 C29 112.6(3) .
C25 C28 H28A 109.1 .
C29 C28 H28A 109.1 .
C25 C28 H28B 109.1 .
C29 C28 H28B 109.1 .
H28A C28 H28B 107.8 .
C30 C29 C34 118.1(4) .
C30 C29 C28 121.5(4) .
C34 C29 C28 120.4(4) .
C29 C30 C31 121.4(4) .
C29 C30 H30A 119.3 .
C31 C30 H30A 119.3 .
C32 C31 C30 121.3(4) .
C32 C31 O2 116.2(4) .
C30 C31 O2 122.5(4) .
C31 C32 C33 117.3(4) .
C31 C32 C51 123.3(4) .
C33 C32 C51 119.3(4) .
C34 C33 C32 121.1(4) .
C34 C33 H33A 119.4 .
C32 C33 H33A 119.4 .
O1 C34 C33 123.7(4) .
O1 C34 C29 115.5(4) .
C33 C34 C29 120.8(4) .
O11 C35 C36 110.1(4) .
O11 C35 H35A 109.6 .
C36 C35 H35A 109.6 .
O11 C35 H35B 109.6 .
C36 C35 H35B 109.6 .
H35A C35 H35B 108.2 .
O12 C36 C35 119.8(6) .
O12 C36 H36A 107.4 .
C35 C36 H36A 107.4 .
O12 C36 H36B 107.4 .
C35 C36 H36B 107.4 .
H36A C36 H36B 106.9 .
C38 C37 O12 118.1(6) .
C38 C37 H37A 107.8 .
O12 C37 H37A 107.8 .
C38 C37 H37B 107.8 .
O12 C37 H37B 107.8 .
H37A C37 H37B 107.1 .
O13 C38 C37 119.9(7) .
O13 C38 H38A 107.3 .
C37 C38 H38A 107.3 .
O13 C38 H38B 107.3 .
C37 C38 H38B 107.3 .
H38A C38 H38B 106.9 .
C50 C39 O13 121.3(7) 3_795
C50 C39 H39A 107.0 3_795
O13 C39 H39A 107.0 .
C50 C39 H39B 107.0 3_795
O13 C39 H39B 107.0 .
H39A C39 H39B 106.8 .
O1 C40 H40A 109.5 .
O1 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
O1 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
O2 C41 H41A 109.5 .
O2 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
O2 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
O3 C42 H42A 109.5 .
O3 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
O3 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
O4 C43 H43A 109.5 .
O4 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
O4 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
O5 C44 H44A 109.5 .
O5 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
O5 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
O6 C45 H45A 109.5 .
O6 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
O6 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
O7 C46 H46A 109.5 .
O7 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
O7 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
O8 C47 H47A 109.5 .
O8 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
O8 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
O9 C48 C49 108.8(3) .
O9 C48 H48A 109.9 .
C49 C48 H48A 109.9 .
O9 C48 H48B 109.9 .
C49 C48 H48B 109.9 .
H48A C48 H48B 108.3 .
O10 C49 C48 109.6(4) .
O10 C49 H49A 109.8 .
C48 C49 H49A 109.8 .
O10 C49 H49B 109.8 .
C48 C49 H49B 109.8 .
H49A C49 H49B 108.2 .
C39 C50 O10 131.7(7) 3_795
C39 C50 H50A 104.3 3_795
O10 C50 H50A 104.3 .
C39 C50 H50B 104.3 3_795
O10 C50 H50B 104.3 .
H50A C50 H50B 105.6 .
C32 C51 C1 111.6(3) .
C32 C51 H51A 109.3 .
C1 C51 H51A 109.3 .
C32 C51 H51B 109.3 .
C1 C51 H51B 109.3 .
H51A C51 H51B 108.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C34 1.360(5) .
O1 C40 1.406(5) .
O2 C41 1.386(6) .
O2 C31 1.399(5) .
O3 C27 1.394(5) .
O3 C42 1.403(7) .
O4 C24 1.387(5) .
O4 C43 1.402(6) .
O5 C20 1.377(5) .
O5 C44 1.420(5) .
O6 C17 1.381(5) .
O6 C45 1.407(5) .
O7 C9 1.386(4) .
O7 C46 1.386(5) .
O8 C12 1.366(4) .
O8 C47 1.408(5) .
O9 C5 1.370(4) .
O9 C48 1.404(4) .
O10 C50 1.362(7) .
O10 C49 1.402(5) .
O11 C2 1.381(4) .
O11 C35 1.411(4) .
O12 C36 1.160(6) .
O12 C37 1.450(7) .
O13 C38 1.287(9) .
O13 C39 1.392(9) .
C1 C6 1.375(5) .
C1 C2 1.384(5) .
C1 C51 1.510(5) .
C2 C3 1.394(5) .
C3 C4 1.373(5) .
C3 H3A 0.9300 .
C4 C5 1.380(5) .
C4 C7 1.518(5) .
C5 C6 1.383(5) .
C6 H6A 0.9300 .
C7 C8 1.521(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.381(5) .
C8 C13 1.387(5) .
C9 C10 1.377(5) .
C10 C11 1.383(5) .
C10 H10A 0.9300 .
C11 C12 1.379(5) .
C11 C14 1.523(5) .
C12 C13 1.389(5) .
C13 H13A 0.9300 .
C14 C15 1.508(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C20 1.387(5) .
C15 C16 1.399(5) .
C16 C17 1.375(5) .
C16 H16A 0.9300 .
C17 C18 1.379(6) .
C18 C19 1.387(6) .
C18 C21 1.491(6) .
C19 C20 1.389(6) .
C19 H19A 0.9300 .
C21 C22 1.517(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.376(6) .
C22 C23 1.388(6) .
C23 C24 1.386(6) .
C23 H23A 0.9300 .
C24 C25 1.374(6) .
C25 C26 1.395(6) .
C25 C28 1.513(6) .
C26 C27 1.372(6) .
C26 H26A 0.9300 .
C28 C29 1.523(5) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.365(5) .
C29 C34 1.399(6) .
C30 C31 1.392(6) .
C30 H30A 0.9300 .
C31 C32 1.380(5) .
C32 C33 1.402(5) .
C32 C51 1.509(5) .
C33 C34 1.378(5) .
C33 H33A 0.9300 .
C35 C36 1.477(7) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.409(10) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C50 1.319(10) 3_795
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 C49 1.499(6) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C39 1.319(10) 3_795
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
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_4
C35 O11 C2 C1 163.9(3) .
C35 O11 C2 C3 -18.3(6) .
C6 C1 C2 O11 178.1(3) .
C51 C1 C2 O11 -3.3(5) .
C6 C1 C2 C3 0.2(5) .
C51 C1 C2 C3 178.8(3) .
O11 C2 C3 C4 -177.2(3) .
C1 C2 C3 C4 0.5(5) .
C2 C3 C4 C5 -0.6(5) .
C2 C3 C4 C7 -179.7(3) .
C48 O9 C5 C4 178.0(3) .
C48 O9 C5 C6 -0.8(5) .
C3 C4 C5 O9 -179.0(3) .
C7 C4 C5 O9 0.1(5) .
C3 C4 C5 C6 -0.1(5) .
C7 C4 C5 C6 179.0(3) .
C2 C1 C6 C5 -0.8(5) .
C51 C1 C6 C5 -179.5(3) .
O9 C5 C6 C1 179.6(3) .
C4 C5 C6 C1 0.8(5) .
C3 C4 C7 C8 87.1(4) .
C5 C4 C7 C8 -92.0(4) .
C4 C7 C8 C9 -96.3(4) .
C4 C7 C8 C13 82.1(4) .
C13 C8 C9 C10 0.4(5) .
C7 C8 C9 C10 178.9(3) .
C13 C8 C9 O7 -178.6(3) .
C7 C8 C9 O7 -0.2(5) .
C46 O7 C9 C10 -14.7(6) .
C46 O7 C9 C8 164.3(4) .
C8 C9 C10 C11 -1.9(6) .
O7 C9 C10 C11 177.1(3) .
C9 C10 C11 C12 0.8(6) .
C9 C10 C11 C14 -175.1(3) .
C47 O8 C12 C11 178.0(4) .
C47 O8 C12 C13 -2.6(6) .
C10 C11 C12 O8 -178.8(3) .
C14 C11 C12 O8 -3.0(5) .
C10 C11 C12 C13 1.7(6) .
C14 C11 C12 C13 177.6(3) .
C9 C8 C13 C12 2.1(5) .
C7 C8 C13 C12 -176.4(3) .
O8 C12 C13 C8 177.4(3) .
C11 C12 C13 C8 -3.2(6) .
C12 C11 C14 C15 -81.4(5) .
C10 C11 C14 C15 94.3(4) .
C11 C14 C15 C20 -84.1(4) .
C11 C14 C15 C16 92.0(4) .
C20 C15 C16 C17 0.1(5) .
C14 C15 C16 C17 -176.1(3) .
C15 C16 C17 C18 -1.2(6) .
C15 C16 C17 O6 177.7(3) .
C45 O6 C17 C16 -9.8(6) .
C45 O6 C17 C18 169.2(4) .
C16 C17 C18 C19 0.5(5) .
O6 C17 C18 C19 -178.5(3) .
C16 C17 C18 C21 179.4(4) .
O6 C17 C18 C21 0.4(5) .
C17 C18 C19 C20 1.3(6) .
C21 C18 C19 C20 -177.7(3) .
C44 O5 C20 C15 159.1(4) .
C44 O5 C20 C19 -22.5(6) .
C16 C15 C20 O5 -179.9(3) .
C14 C15 C20 O5 -3.8(5) .
C16 C15 C20 C19 1.6(5) .
C14 C15 C20 C19 177.7(3) .
C18 C19 C20 O5 179.3(4) .
C18 C19 C20 C15 -2.4(6) .
C17 C18 C21 C22 -89.2(5) .
C19 C18 C21 C22 89.7(5) .
C18 C21 C22 C27 -97.8(5) .
C18 C21 C22 C23 78.5(5) .
C27 C22 C23 C24 0.7(6) .
C21 C22 C23 C24 -175.8(4) .
C22 C23 C24 C25 -2.7(6) .
C22 C23 C24 O4 179.0(4) .
C43 O4 C24 C25 151.9(5) .
C43 O4 C24 C23 -29.7(6) .
C23 C24 C25 C26 1.2(6) .
O4 C24 C25 C26 179.6(4) .
C23 C24 C25 C28 179.1(4) .
O4 C24 C25 C28 -2.5(6) .
C24 C25 C26 C27 2.3(6) .
C28 C25 C26 C27 -175.6(4) .
C25 C26 C27 C22 -4.3(7) .
C25 C26 C27 O3 175.8(4) .
C23 C22 C27 C26 2.7(6) .
C21 C22 C27 C26 179.2(4) .
C23 C22 C27 O3 -177.4(4) .
C21 C22 C27 O3 -1.0(6) .
C42 O3 C27 C26 -34.0(7) .
C42 O3 C27 C22 146.1(5) .
C24 C25 C28 C29 -83.4(5) .
C26 C25 C28 C29 94.4(5) .
C25 C28 C29 C30 102.1(5) .
C25 C28 C29 C34 -76.5(5) .
C34 C29 C30 C31 1.4(6) .
C28 C29 C30 C31 -177.2(4) .
C29 C30 C31 C32 0.2(6) .
C29 C30 C31 O2 179.7(4) .
C41 O2 C31 C32 -169.9(5) .
C41 O2 C31 C30 10.5(7) .
C30 C31 C32 C33 -2.1(6) .
O2 C31 C32 C33 178.4(3) .
C30 C31 C32 C51 175.5(4) .
O2 C31 C32 C51 -4.0(5) .
C31 C32 C33 C34 2.3(5) .
C51 C32 C33 C34 -175.4(3) .
C40 O1 C34 C33 -4.5(6) .
C40 O1 C34 C29 175.7(4) .
C32 C33 C34 O1 179.4(3) .
C32 C33 C34 C29 -0.8(6) .
C30 C29 C34 O1 178.7(3) .
C28 C29 C34 O1 -2.7(5) .
C30 C29 C34 C33 -1.1(6) .
C28 C29 C34 C33 177.5(3) .
C2 O11 C35 C36 174.1(4) .
C37 O12 C36 C35 -165.9(6) .
O11 C35 C36 O12 45.4(9) .
C36 O12 C37 C38 93.2(10) .
C39 O13 C38 C37 174.3(8) .
O12 C37 C38 O13 -56.9(13) .
C38 O13 C39 C50 -163.2(10) 3_795
C5 O9 C48 C49 170.8(3) .
C50 O10 C49 C48 178.3(6) .
O9 C48 C49 O10 71.0(4) .
C49 O10 C50 C39 27.7(15) 3_795
C31 C32 C51 C1 -96.8(4) .
C33 C32 C51 C1 80.7(4) .
C6 C1 C51 C32 88.1(4) .
C2 C1 C51 C32 -90.5(4) .
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 0.500 0.000 0.000 74 2 ' '
2 0.964 0.042 0.310 19 1 ' '
3 0.469 0.213 0.364 150 41 ' '
4 0.036 -0.042 0.690 19 1 ' '
5 0.969 0.287 0.864 151 41 ' '
6 0.108 0.093 0.589 12 0 ' '
7 0.278 0.227 0.577 10 0 ' '
8 0.775 0.275 0.077 10 0 ' '
9 1.000 0.500 0.500 74 2 ' '
10 0.605 0.409 0.090 12 0 ' '
11 0.464 0.458 0.810 19 1 ' '
12 0.536 0.542 0.190 19 1 ' '
13 1.031 0.713 0.136 151 41 ' '
14 0.531 0.787 0.636 151 41 ' '
15 0.392 0.593 0.910 12 0 ' '
16 0.222 0.727 0.923 10 0 ' '
17 0.725 0.775 0.423 10 0 ' '
18 0.895 0.909 0.410 12 0 ' '
