#------------------------------------------------------------------------------
#$Date: 2020-03-20 07:55:45 +0200 (Fri, 20 Mar 2020) $
#$Revision: 249569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/85/2108593.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108593
loop_
_publ_author_name
'Balakrishnan, C.'
'Manonmani, M.'
'Rafi Ahamed, S.'
'Vinitha, G.'
'Meenakshisundaram, S. P.'
'Sockalingam, R. M.'
_publ_section_title
;
 Supramolecular cocrystals of O---H···O
 hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld
 surface analysis and third-order nonlinear optical properties
;
_journal_coeditor_code           AW5031SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620001821
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C12 H24 O6, 6(C8 H6 O5),10(H2 O)'
_chemical_formula_sum            'C60 H80 O46'
_chemical_formula_weight         1537.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-14 # Formatted by IUCr publCIF

;
_cell_angle_alpha                115.521(8)
_cell_angle_beta                 103.490(9)
_cell_angle_gamma                100.116(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2989(2)
_cell_length_b                   14.3586(3)
_cell_length_c                   14.5679(3)
_cell_measurement_reflns_used    7200
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      3.09
_cell_volume                     1794.4(2)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0400
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34311
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.189
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0414
_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)+(0.0695P)²+0.4321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4548
_reflns_number_total             6303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            aw5031sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1794.39(15)
_cod_database_code               2108593
_publcif_datablock.id            {96bb4f0b-932c-46f8-9852-dee8b2f3db75}
_shelx_shelxl_version_number     2014/7
_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   0.982
_shelx_estimated_absorpt_t_max   0.988
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4179(4) 1.0395(3) 0.7783(3) 0.0908(10) Uani 1 1 d . . . . .
H1A H 0.3337 1.0549 0.7910 0.109 Uiso 1 1 calc R U . . .
H1B H 0.4106 1.0265 0.7059 0.109 Uiso 1 1 calc R U . . .
C2 C 0.3136(3) 0.8508(3) 0.7028(2) 0.0800(9) Uani 1 1 d . . . . .
H2A H 0.3136 0.8381 0.6318 0.096 Uiso 1 1 calc R U . . .
H2B H 0.2247 0.8610 0.7089 0.096 Uiso 1 1 calc R U . . .
C3 C 0.3310(3) 0.7562(2) 0.7160(2) 0.0841(10) Uani 1 1 d . . . . .
H3A H 0.2610 0.6899 0.6556 0.101 Uiso 1 1 calc R U . . .
H3B H 0.4234 0.7501 0.7162 0.101 Uiso 1 1 calc R U . . .
C4 C 0.3553(3) 0.6945(2) 0.8453(3) 0.0829(9) Uani 1 1 d . . . . .
H4A H 0.4491 0.6945 0.8440 0.100 Uiso 1 1 calc R U . . .
H4B H 0.2907 0.6218 0.7943 0.100 Uiso 1 1 calc R U . . .
C5 C 0.3530(3) 0.7263(2) 0.9571(3) 0.0817(9) Uani 1 1 d . . . . .
H5A H 0.2612 0.7321 0.9594 0.098 Uiso 1 1 calc R U . . .
H5B H 0.3692 0.6706 0.9750 0.098 Uiso 1 1 calc R U . . .
C6 C 0.4564(4) 0.8651(3) 1.1406(3) 0.0866(9) Uani 1 1 d . . . . .
H6A H 0.4537 0.8067 1.1578 0.104 Uiso 1 1 calc R U . . .
H6B H 0.3718 0.8851 1.1443 0.104 Uiso 1 1 calc R U . . .
C7 C 0.0825(2) 0.12483(15) 0.69289(16) 0.0430(5) Uani 1 1 d . . . . .
C8 C 0.1522(2) 0.19584(15) 0.80342(15) 0.0400(5) Uani 1 1 d . . . . .
H8 H 0.1620 0.1693 0.8518 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2069(2) 0.30615(15) 0.84125(14) 0.0360(4) Uani 1 1 d . . . . .
C10 C 0.1922(2) 0.34629(15) 0.76942(15) 0.0367(4) Uani 1 1 d . . . . .
H10 H 0.2270 0.4205 0.7950 0.044 Uiso 1 1 calc R U . . .
C11 C 0.1249(2) 0.27455(15) 0.65874(14) 0.0349(4) Uani 1 1 d . . . . .
C12 C 0.0705(2) 0.16409(15) 0.62015(15) 0.0403(5) Uani 1 1 d . . . . .
H12 H 0.0262 0.1165 0.5461 0.048 Uiso 1 1 calc R U . . .
C13 C 0.1124(2) 0.31725(15) 0.58176(15) 0.0377(4) Uani 1 1 d . . . . .
C14 C 0.2843(2) 0.38215(16) 0.95902(16) 0.0411(5) Uani 1 1 d . . . . .
C15 C 0.0556(2) 0.39603(14) 0.19764(15) 0.0356(4) Uani 1 1 d . . . . .
H15 H 0.0214 0.3217 0.1718 0.043 Uiso 1 1 calc R U . . .
C16 C 0.0533(2) 0.43469(14) 0.12496(15) 0.0361(4) Uani 1 1 d . . . . .
C17 C 0.1018(2) 0.54531(15) 0.16345(16) 0.0374(4) Uani 1 1 d . . . . .
H17 H 0.0987 0.5718 0.1152 0.045 Uiso 1 1 calc R U . . .
C18 C 0.15510(19) 0.61688(14) 0.27484(15) 0.0338(4) Uani 1 1 d . . . . .
C19 C 0.1601(2) 0.57863(14) 0.34818(15) 0.0352(4) Uani 1 1 d . . . . .
H19 H 0.1973 0.6267 0.4225 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1087(2) 0.46770(14) 0.30851(15) 0.0346(4) Uani 1 1 d . . . . .
C21 C 0.1084(2) 0.42512(15) 0.38493(15) 0.0399(5) Uani 1 1 d . . . . .
C22 C 0.2074(2) 0.73567(15) 0.31792(16) 0.0380(4) Uani 1 1 d . . . . .
C23 C 0.3733(2) 1.16022(14) 0.47208(15) 0.0355(4) Uani 1 1 d . . . . .
C24 C 0.3623(2) 1.19893(14) 0.39893(15) 0.0377(4) Uani 1 1 d . . . . .
H24 H 0.3297 1.1504 0.3248 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4003(2) 1.31022(14) 0.43687(15) 0.0376(4) Uani 1 1 d . . . . .
C26 C 0.4538(2) 1.38193(15) 0.54759(15) 0.0370(4) Uani 1 1 d . . . . .
H26 H 0.4811 1.4565 0.5734 0.044 Uiso 1 1 calc R U . . .
C27 C 0.46670(19) 1.34249(14) 0.62022(15) 0.0342(4) Uani 1 1 d . . . . .
C28 C 0.4247(2) 1.23141(14) 0.58304(15) 0.0359(4) Uani 1 1 d . . . . .
H28 H 0.4309 1.2052 0.6317 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3283(2) 1.04096(15) 0.42888(16) 0.0421(5) Uani 1 1 d . . . . .
C30 C 0.5270(2) 1.41946(15) 0.73910(16) 0.0379(4) Uani 1 1 d . . . . .
O1 O 0.42698(18) 0.94519(15) 0.78523(13) 0.0662(5) Uani 1 1 d . . . . .
O2 O 0.31536(17) 0.76968(12) 0.81577(14) 0.0643(5) Uani 1 1 d . . . . .
O3 O 0.45903(18) 0.82823(14) 1.03496(16) 0.0654(5) Uani 1 1 d . . . . .
O4 O 0.0263(2) 0.01587(11) 0.65036(12) 0.0672(5) Uani 1 1 d . . . . .
H4C H 0.0264 0.0021 0.6995 0.101 Uiso 1 1 calc R U . . .
O5 O 0.30974(18) 0.34277(11) 1.02178(11) 0.0557(4) Uani 1 1 d . . . . .
H5C H 0.3527 0.3923 1.0842 0.083 Uiso 0.5 1 calc R U P . .
O6 O 0.32201(19) 0.48258(11) 0.99059(12) 0.0629(5) Uani 1 1 d . . . . .
H6C H 0.3636 0.5166 1.0564 0.094 Uiso 0.5 1 calc R U P . .
O7 O 0.16296(17) 0.41784(11) 0.61927(11) 0.0531(4) Uani 1 1 d . . . . .
H7A H 0.1498 0.4315 0.5693 0.080 Uiso 0.5 1 calc R U P . .
O8 O 0.05249(18) 0.24983(12) 0.48100(11) 0.0604(5) Uani 1 1 d . . . . .
H8A H 0.0672 0.2800 0.4460 0.091 Uiso 0.5 1 calc R U P . .
O9 O 0.00280(17) 0.36782(11) 0.01516(11) 0.0519(4) Uani 1 1 d . . . . .
H9C H -0.0018 0.3054 0.0014 0.078 Uiso 1 1 calc R U . . .
O10 O 0.05163(17) 0.32501(11) 0.34682(11) 0.0545(4) Uani 1 1 d . . . . .
H10A H 0.0582 0.3116 0.3967 0.082 Uiso 0.5 1 calc R U P . .
O11 O 0.1640(2) 0.49262(11) 0.48586(12) 0.0622(5) Uani 1 1 d . . . . .
H11A H 0.1495 0.4618 0.5202 0.093 Uiso 0.5 1 calc R U P . .
O12 O 0.25212(17) 0.79844(11) 0.41792(12) 0.0525(4) Uani 1 1 d . . . . .
H12A H 0.2776 0.8615 0.4305 0.079 Uiso 0.5 1 calc R U P . .
O13 O 0.20216(19) 0.76777(11) 0.24754(12) 0.0604(5) Uani 1 1 d . . . . .
H13A H 0.2301 0.8344 0.2788 0.091 Uiso 0.5 1 calc R U P . .
O14 O 0.28991(19) 0.97848(11) 0.32952(12) 0.0600(5) Uani 1 1 d . . . . .
H14A H 0.2680 0.9153 0.3169 0.090 Uiso 0.5 1 calc R U P . .
O15 O 0.33341(19) 1.00854(11) 0.49908(12) 0.0618(5) Uani 1 1 d . . . . .
H15A H 0.3101 0.9420 0.4680 0.093 Uiso 0.5 1 calc R U P . .
O16 O 0.54297(17) 1.38102(11) 0.80294(11) 0.0533(4) Uani 1 1 d . . . . .
H16A H 0.5767 1.4310 0.8658 0.080 Uiso 0.5 1 calc R U P . .
O17 O 0.56176(18) 1.52015(11) 0.77044(12) 0.0582(4) Uani 1 1 d . . . . .
H17A H 0.6029 1.5546 0.8363 0.087 Uiso 0.5 1 calc R U P . .
O18 O 0.38862(17) 1.35306(11) 0.36889(11) 0.0522(4) Uani 1 1 d . . . . .
H18C H 0.3410 1.3049 0.3068 0.078 Uiso 1 1 calc R U . . .
O19 O 0.16804(17) 0.89926(13) 0.91178(14) 0.0522(4) Uani 1 1 d D . . . .
O20 O 0.60801(16) 0.92715(13) 0.94844(14) 0.0560(4) Uani 1 1 d D . . . .
O21 O -0.0168(2) 0.96437(13) 0.80519(14) 0.0588(4) Uani 1 1 d D . . . .
O22 O 0.0132(2) 0.83923(12) 1.01794(14) 0.0622(5) Uani 1 1 d D . . . .
O23 O 0.2361(2) 1.18932(15) 0.15980(13) 0.0613(4) Uani 1 1 d D . . . .
H19A H 0.247(2) 0.9580(17) 0.962(2) 0.098(10) Uiso 1 1 d D . . . .
H19B H 0.198(3) 0.8457(17) 0.873(2) 0.096(10) Uiso 1 1 d D . . . .
H20A H 0.547(3) 0.933(3) 0.898(2) 0.114(13) Uiso 1 1 d D . . . .
H20B H 0.568(3) 0.899(3) 0.981(2) 0.115(13) Uiso 1 1 d D . . . .
H21A H -0.099(2) 0.918(3) 0.787(3) 0.129(15) Uiso 1 1 d D . . . .
H21B H 0.052(2) 0.948(2) 0.842(2) 0.095(10) Uiso 1 1 d D . . . .
H22A H 0.070(3) 0.863(2) 0.988(2) 0.083(9) Uiso 1 1 d D . . . .
H22B H 0.025(3) 0.897(2) 1.0818(18) 0.112(12) Uiso 1 1 d D . . . .
H23A H 0.174(3) 1.200(3) 0.114(2) 0.110(12) Uiso 1 1 d D . . . .
H23B H 0.291(3) 1.156(2) 0.128(2) 0.089(10) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 111.0(2) . 2_677 ?
O1 C1 H1A 109.4 . . ?
C6 C1 H1A 109.4 2_677 . ?
O1 C1 H1B 109.4 . . ?
C6 C1 H1B 109.4 2_677 . ?
H1A C1 H1B 108.0 . . ?
O1 C2 C3 108.7(2) . . ?
O1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
O2 C3 C2 109.9(2) . . ?
O2 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
O2 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 C5 108.7(2) . . ?
O2 C4 H4A 109.9 . . ?
C5 C4 H4A 109.9 . . ?
O2 C4 H4B 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
O3 C5 C4 110.4(2) . . ?
O3 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
O3 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
O3 C6 C1 111.3(3) . 2_677 ?
O3 C6 H6A 109.4 . . ?
C1 C6 H6A 109.4 2_677 . ?
O3 C6 H6B 109.4 . . ?
C1 C6 H6B 109.4 2_677 . ?
H6A C6 H6B 108.0 . . ?
O4 C7 C12 116.91(17) . . ?
O4 C7 C8 122.96(18) . . ?
C12 C7 C8 120.12(18) . . ?
C9 C8 C7 119.91(18) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.30(17) . . ?
C8 C9 C14 120.16(17) . . ?
C10 C9 C14 119.52(17) . . ?
C9 C10 C11 119.49(17) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.59(17) . . ?
C12 C11 C13 119.97(17) . . ?
C10 C11 C13 119.45(17) . . ?
C11 C12 C7 119.57(17) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
O7 C13 O8 123.37(17) . . ?
O7 C13 C11 118.45(17) . . ?
O8 C13 C11 118.18(17) . . ?
O6 C14 O5 123.70(18) . . ?
O6 C14 C9 117.73(17) . . ?
O5 C14 C9 118.56(17) . . ?
C20 C15 C16 120.36(16) . . ?
C20 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
O9 C16 C17 117.52(16) . . ?
O9 C16 C15 122.78(16) . . ?
C17 C16 C15 119.70(17) . . ?
C16 C17 C18 119.70(17) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.92(16) . . ?
C19 C18 C22 118.43(17) . . ?
C17 C18 C22 120.64(17) . . ?
C20 C19 C18 118.81(17) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C15 120.50(17) . . ?
C19 C20 C21 119.86(17) . . ?
C15 C20 C21 119.64(16) . . ?
O10 C21 O11 123.55(17) . . ?
O10 C21 C20 118.62(17) . . ?
O11 C21 C20 117.82(16) . . ?
O12 C22 O13 123.85(17) . . ?
O12 C22 C18 119.58(17) . . ?
O13 C22 C18 116.56(17) . . ?
C28 C23 C24 120.84(17) . . ?
C28 C23 C29 120.63(17) . . ?
C24 C23 C29 118.53(17) . . ?
C25 C24 C23 119.85(17) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
O18 C25 C26 117.80(16) . . ?
O18 C25 C24 122.52(17) . . ?
C26 C25 C24 119.68(18) . . ?
C25 C26 C27 120.06(16) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.67(17) . . ?
C28 C27 C30 119.27(17) . . ?
C26 C27 C30 120.06(16) . . ?
C23 C28 C27 118.85(18) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
O14 C29 O15 123.78(17) . . ?
O14 C29 C23 119.67(17) . . ?
O15 C29 C23 116.55(17) . . ?
O16 C30 O17 123.70(18) . . ?
O16 C30 C27 118.53(16) . . ?
O17 C30 C27 117.76(17) . . ?
C1 O1 C2 112.1(2) . . ?
C4 O2 C3 114.0(2) . . ?
C6 O3 C5 112.9(2) . . ?
C7 O4 H4C 109.5 . . ?
C14 O5 H5C 109.5 . . ?
C14 O6 H6C 109.5 . . ?
C13 O7 H7A 109.5 . . ?
C13 O8 H8A 109.5 . . ?
C16 O9 H9C 109.5 . . ?
C21 O10 H10A 109.5 . . ?
C21 O11 H11A 109.5 . . ?
C22 O12 H12A 109.5 . . ?
C22 O13 H13A 109.5 . . ?
C29 O14 H14A 109.5 . . ?
C29 O15 H15A 109.5 . . ?
C30 O16 H16A 109.5 . . ?
C30 O17 H17A 109.5 . . ?
C25 O18 H18C 109.5 . . ?
H19A O19 H19B 107(2) . . ?
H20A O20 H20B 113(2) . . ?
H21A O21 H21B 109(2) . . ?
H22A O22 H22B 107(2) . . ?
H23A O23 H23B 111(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.418(3) . ?
C1 C6 1.490(5) 2_677 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O1 1.425(3) . ?
C2 C3 1.486(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O2 1.434(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.413(3) . ?
C4 C5 1.497(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O3 1.433(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O3 1.404(4) . ?
C6 C1 1.490(5) 2_677 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O4 1.359(2) . ?
C7 C12 1.391(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.385(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(3) . ?
C9 C14 1.488(3) . ?
C10 C11 1.392(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(3) . ?
C11 C13 1.484(3) . ?
C12 H12 0.9300 . ?
C13 O7 1.256(2) . ?
C13 O8 1.271(2) . ?
C14 O6 1.261(2) . ?
C14 O5 1.269(2) . ?
C15 C20 1.387(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9300 . ?
C16 O9 1.365(2) . ?
C16 C17 1.382(3) . ?
C17 C18 1.393(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(3) . ?
C18 C22 1.480(3) . ?
C19 C20 1.385(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.483(3) . ?
C21 O10 1.258(2) . ?
C21 O11 1.270(2) . ?
C22 O12 1.248(2) . ?
C22 O13 1.287(2) . ?
C23 C28 1.387(3) . ?
C23 C24 1.391(3) . ?
C23 C29 1.483(3) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9300 . ?
C25 O18 1.367(2) . ?
C25 C26 1.386(3) . ?
C26 C27 1.391(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(3) . ?
C27 C30 1.488(3) . ?
C28 H28 0.9300 . ?
C29 O14 1.243(2) . ?
C29 O15 1.288(2) . ?
C30 O16 1.265(2) . ?
C30 O17 1.265(2) . ?
O4 H4C 0.8200 . ?
O5 H5C 0.8200 . ?
O6 H6C 0.8200 . ?
O7 H7A 0.8200 . ?
O8 H8A 0.8200 . ?
O9 H9C 0.8200 . ?
O10 H10A 0.8200 . ?
O11 H11A 0.8200 . ?
O12 H12A 0.8200 . ?
O13 H13A 0.8200 . ?
O14 H14A 0.8200 . ?
O15 H15A 0.8200 . ?
O16 H16A 0.8200 . ?
O17 H17A 0.8200 . ?
O18 H18C 0.8200 . ?
O19 H19A 0.923(17) . ?
O19 H19B 0.892(17) . ?
O20 H20A 0.895(17) . ?
O20 H20B 0.871(17) . ?
O21 H21A 0.882(18) . ?
O21 H21B 0.910(17) . ?
O22 H22A 0.907(17) . ?
O22 H22B 0.904(17) . ?
O23 H23A 0.888(17) . ?
O23 H23B 0.898(17) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3A O11 0.97 2.64 3.551(3) 157.1 .
C12 H12 O4 0.93 2.52 3.419(2) 164.1 2_556
C15 H15 O22 0.93 2.62 3.280(2) 128.5 2_566
C17 H17 O9 0.93 2.50 3.383(2) 158.2 2_565
C26 H26 O18 0.93 2.49 3.393(2) 164.6 2_686
O4 H4C O21 0.82 1.95 2.760(2) 167.7 1_545
O5 H5C O17 0.82 1.81 2.621(2) 167.9 2_677
O6 H6C O16 0.82 1.81 2.614(2) 166.6 2_677
O7 H7A O11 0.82 1.80 2.595(2) 164.1 .
O8 H8A O10 0.82 1.81 2.6078(19) 164.8 .
O9 H9C O22 0.82 1.95 2.766(2) 174.7 2_566
O10 H10A O8 0.82 1.80 2.6078(19) 166.6 .
O11 H11A O7 0.82 1.79 2.595(2) 165.0 .
O12 H12A O15 0.82 1.81 2.6033(19) 162.4 .
O13 H13A O14 0.82 1.80 2.6113(19) 172.2 .
O14 H14A O13 0.82 1.82 2.6113(19) 162.8 .
O15 H15A O12 0.82 1.79 2.6033(19) 171.1 .
O16 H16A O6 0.82 1.81 2.614(2) 164.4 2_677
O17 H17A O5 0.82 1.82 2.621(2) 166.9 2_677
O18 H18C O23 0.82 1.93 2.752(2) 177.5 .
O19 H19A O20 0.923(17) 1.742(17) 2.664(2) 176(3) 2_677
O19 H19B O2 0.892(17) 1.87(2) 2.731(2) 162(3) .
O20 H20A O1 0.895(17) 1.905(17) 2.798(2) 175(3) .
O20 H20B O3 0.871(17) 1.899(19) 2.764(2) 172(3) .
O21 H21A O23 0.882(18) 2.39(3) 3.160(3) 146(3) 2_576
O21 H21B O19 0.910(17) 1.818(18) 2.722(2) 172(3) .
O22 H22A O19 0.907(17) 1.836(17) 2.738(2) 173(3) .
O22 H22B O21 0.904(17) 1.99(2) 2.872(2) 164(3) 2_577
O23 H23A O22 0.888(17) 2.17(2) 3.013(3) 158(3) 2_576
O23 H23B O20 0.898(17) 1.882(18) 2.778(2) 174(3) 2_676
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 O2 66.0(3) . . . . ?
O2 C4 C5 O3 -66.0(3) . . . . ?
O4 C7 C8 C9 -180.0(2) . . . . ?
C12 C7 C8 C9 1.5(3) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C7 C8 C9 C14 -178.62(19) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
C14 C9 C10 C11 177.30(18) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C9 C10 C11 C13 -178.42(17) . . . . ?
C10 C11 C12 C7 0.4(3) . . . . ?
C13 C11 C12 C7 -179.94(19) . . . . ?
O4 C7 C12 C11 179.56(19) . . . . ?
C8 C7 C12 C11 -1.8(3) . . . . ?
C12 C11 C13 O7 -179.95(18) . . . . ?
C10 C11 C13 O7 -0.3(3) . . . . ?
C12 C11 C13 O8 -0.7(3) . . . . ?
C10 C11 C13 O8 178.91(18) . . . . ?
C8 C9 C14 O6 -174.29(19) . . . . ?
C10 C9 C14 O6 6.9(3) . . . . ?
C8 C9 C14 O5 6.2(3) . . . . ?
C10 C9 C14 O5 -172.59(19) . . . . ?
C20 C15 C16 O9 179.74(18) . . . . ?
C20 C15 C16 C17 -1.2(3) . . . . ?
O9 C16 C17 C18 -179.62(17) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C16 C17 C18 C22 -179.92(18) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
C22 C18 C19 C20 178.70(17) . . . . ?
C18 C19 C20 C15 1.1(3) . . . . ?
C18 C19 C20 C21 -177.92(18) . . . . ?
C16 C15 C20 C19 0.0(3) . . . . ?
C16 C15 C20 C21 179.07(18) . . . . ?
C19 C20 C21 O10 174.73(19) . . . . ?
C15 C20 C21 O10 -4.3(3) . . . . ?
C19 C20 C21 O11 -4.3(3) . . . . ?
C15 C20 C21 O11 176.67(19) . . . . ?
C19 C18 C22 O12 -1.2(3) . . . . ?
C17 C18 C22 O12 178.57(18) . . . . ?
C19 C18 C22 O13 179.39(18) . . . . ?
C17 C18 C22 O13 -0.8(3) . . . . ?
C28 C23 C24 C25 -1.4(3) . . . . ?
C29 C23 C24 C25 178.37(18) . . . . ?
C23 C24 C25 O18 -178.37(19) . . . . ?
C23 C24 C25 C26 2.4(3) . . . . ?
O18 C25 C26 C27 179.46(18) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C25 C26 C27 C30 178.70(18) . . . . ?
C24 C23 C28 C27 -0.7(3) . . . . ?
C29 C23 C28 C27 179.52(18) . . . . ?
C26 C27 C28 C23 1.8(3) . . . . ?
C30 C27 C28 C23 -177.73(17) . . . . ?
C28 C23 C29 O14 -176.0(2) . . . . ?
C24 C23 C29 O14 4.2(3) . . . . ?
C28 C23 C29 O15 3.2(3) . . . . ?
C24 C23 C29 O15 -176.59(19) . . . . ?
C28 C27 C30 O16 2.6(3) . . . . ?
C26 C27 C30 O16 -176.99(18) . . . . ?
C28 C27 C30 O17 -178.68(18) . . . . ?
C26 C27 C30 O17 1.8(3) . . . . ?
C6 C1 O1 C2 -175.3(2) 2_677 . . . ?
C3 C2 O1 C1 -179.9(2) . . . . ?
C5 C4 O2 C3 172.4(2) . . . . ?
C2 C3 O2 C4 -169.0(2) . . . . ?
C1 C6 O3 C5 170.2(2) 2_677 . . . ?
C4 C5 O3 C6 176.6(2) . . . . ?

_cod_database_fobs_code 2108593
