#------------------------------------------------------------------------------
#$Date: 2025-10-28 23:56:45 +0100 (Tue 28 de Oct de 2025) $
#$Revision: 303076 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/51/7135117.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_7135117
loop_
_publ_author_name
'Maurya, Sundaram'
'Patil, Vaibhav B.'
'Raghu Ramudu, G.'
'Amrutkar, Virendra S.'
'Mendapara, Yash G.'
'Nanubolu, Jagadeesh Babu'
'Chegondi, Rambabu'
_publ_section_title
;
 CuH-Catalyzed Stereoselective Desymmetrization of Prochiral
 Cyclopentane-1,3-diones via Alkoxyallylation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC05400A
_journal_year                    2025
_chemical_formula_moiety         'C31 H29 I O3'
_chemical_formula_sum            'C31 H29 I O3'
_chemical_formula_weight         576.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-29 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.7495(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9850(3)
_cell_length_b                   10.7460(2)
_cell_length_c                   12.2193(2)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.240
_cell_measurement_theta_min      2.555
_cell_volume                     2687.57(8)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45909
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.599
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1168
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform and Hexane (1:1)'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6142
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0264P)²+0.6395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3879
_reflns_number_total             6142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc05400a2.cif
_cod_data_source_block           KB900_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7135117
_shelx_shelxl_version_number     2019/3
_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   0.742
_shelx_estimated_absorpt_t_max   0.775
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.73140(8) 0.64199(16) 0.62612(12) 0.0571(4) Uani 1 1 d . . . . .
O2 O 0.74740(9) 0.62463(18) 0.24287(13) 0.0628(5) Uani 1 1 d D . . . .
H2O H 0.7439(14) 0.7008(18) 0.221(2) 0.093(11) Uiso 1 1 d D . . . .
O3 O 0.83373(7) 0.48950(13) 0.50115(12) 0.0452(4) Uani 1 1 d . . . . .
C1 C 0.74713(11) 0.6691(2) 0.53944(18) 0.0438(5) Uani 1 1 d . . . . .
C2 C 0.80220(12) 0.7549(2) 0.52899(19) 0.0547(6) Uani 1 1 d . . . . .
H2A H 0.841728 0.733469 0.583506 0.066 Uiso 1 1 calc R U . . .
H2B H 0.790964 0.840632 0.540921 0.066 Uiso 1 1 calc R U . . .
C3 C 0.81184(13) 0.7366(2) 0.4089(2) 0.0554(6) Uani 1 1 d . . . . .
H3A H 0.797214 0.809581 0.363561 0.066 Uiso 1 1 calc R U . . .
H3B H 0.857580 0.722436 0.409594 0.066 Uiso 1 1 calc R U . . .
C4 C 0.77081(11) 0.6225(2) 0.36144(17) 0.0441(5) Uani 1 1 d . . . . .
C5 C 0.71361(10) 0.62392(19) 0.42376(16) 0.0403(5) Uani 1 1 d . . . . .
C6 C 0.67594(12) 0.5034(2) 0.4219(2) 0.0515(6) Uani 1 1 d . . . . .
H6A H 0.663461 0.473251 0.346283 0.077 Uiso 1 1 calc R U . . .
H6B H 0.637510 0.517940 0.450577 0.077 Uiso 1 1 calc R U . . .
H6C H 0.702974 0.442695 0.467828 0.077 Uiso 1 1 calc R U . . .
C7 C 0.66523(11) 0.7299(2) 0.37067(18) 0.0524(6) Uani 1 1 d . . . . .
H7A H 0.690305 0.803220 0.360644 0.063 Uiso 1 1 calc R U . . .
H7B H 0.641518 0.703319 0.297053 0.063 Uiso 1 1 calc R U . . .
C8 C 0.61803(12) 0.7637(2) 0.4382(2) 0.0560(6) Uani 1 1 d . . . . .
C9 C 0.58193(12) 0.7939(2) 0.4955(2) 0.0596(7) Uani 1 1 d . . . . .
C10 C 0.53938(12) 0.8336(2) 0.5668(2) 0.0553(6) Uani 1 1 d . . . . .
C11 C 0.55137(13) 0.9431(3) 0.6259(2) 0.0654(7) Uani 1 1 d . . . . .
H11 H 0.587127 0.991493 0.619510 0.078 Uiso 1 1 calc R U . . .
C12 C 0.51132(14) 0.9824(3) 0.6944(2) 0.0672(8) Uani 1 1 d . . . . .
H12 H 0.520115 1.056913 0.733499 0.081 Uiso 1 1 calc R U . . .
C13 C 0.45869(12) 0.9123(3) 0.7050(2) 0.0569(6) Uani 1 1 d D . . . .
C14 C 0.44495(14) 0.8046(3) 0.6456(3) 0.0760(8) Uani 1 1 d . . . . .
H14 H 0.408613 0.757719 0.651492 0.091 Uiso 1 1 calc R U . . .
C15 C 0.48493(14) 0.7649(3) 0.5764(3) 0.0747(8) Uani 1 1 d . . . . .
H15 H 0.475198 0.691458 0.535959 0.090 Uiso 1 1 calc R U . . .
C16 C 0.81137(12) 0.5015(2) 0.38223(18) 0.0471(6) Uani 1 1 d D . . . .
H16 H 0.781964 0.431648 0.355836 0.057 Uiso 1 1 calc R U . A 1
C19 C 0.86100(11) 0.3692(2) 0.53689(18) 0.0474(6) Uani 1 1 d . . . . .
H19 H 0.890225 0.345221 0.488023 0.057 Uiso 1 1 calc R U . . .
C20 C 0.80868(11) 0.2701(2) 0.52763(19) 0.0482(6) Uani 1 1 d . . . . .
C21 C 0.80156(13) 0.1824(2) 0.4435(2) 0.0647(7) Uani 1 1 d . . . . .
H21 H 0.829175 0.184452 0.393536 0.078 Uiso 1 1 calc R U . . .
C22 C 0.75418(17) 0.0918(3) 0.4322(3) 0.0878(10) Uani 1 1 d . . . . .
H22 H 0.749768 0.033831 0.374559 0.105 Uiso 1 1 calc R U . . .
C23 C 0.71392(17) 0.0869(3) 0.5050(3) 0.0881(11) Uani 1 1 d . . . . .
H23 H 0.682021 0.025408 0.497190 0.106 Uiso 1 1 calc R U . . .
C24 C 0.72014(13) 0.1725(3) 0.5905(3) 0.0790(9) Uani 1 1 d . . . . .
H24 H 0.692836 0.168537 0.640885 0.095 Uiso 1 1 calc R U . . .
C25 C 0.76745(12) 0.2650(2) 0.6011(2) 0.0620(7) Uani 1 1 d . . . . .
H25 H 0.771302 0.323723 0.658125 0.074 Uiso 1 1 calc R U . . .
C26 C 0.90144(11) 0.3814(2) 0.6552(2) 0.0511(6) Uani 1 1 d . . . . .
C27 C 0.89560(14) 0.4787(3) 0.7245(2) 0.0692(8) Uani 1 1 d . . . . .
H27 H 0.865965 0.542073 0.698363 0.083 Uiso 1 1 calc R U . . .
C28 C 0.93287(18) 0.4845(3) 0.8325(3) 0.0932(11) Uani 1 1 d . . . . .
H28 H 0.928885 0.552152 0.877976 0.112 Uiso 1 1 calc R U . . .
C29 C 0.97562(17) 0.3909(4) 0.8728(3) 0.0947(11) Uani 1 1 d . . . . .
H29 H 1.000499 0.394756 0.945787 0.114 Uiso 1 1 calc R U . . .
C30 C 0.98199(15) 0.2923(3) 0.8068(3) 0.0907(11) Uani 1 1 d . . . . .
H30 H 1.011104 0.228556 0.834303 0.109 Uiso 1 1 calc R U . . .
C31 C 0.94473(13) 0.2872(3) 0.6979(2) 0.0746(8) Uani 1 1 d . . . . .
H31 H 0.948957 0.219339 0.652860 0.090 Uiso 1 1 calc R U . . .
I1 I 0.39773(5) 0.97744(11) 0.80932(7) 0.0717(2) Uani 0.841(5) 1 d D U P B 1
C17 C 0.8648(3) 0.4994(7) 0.3187(5) 0.0677(13) Uani 0.841(5) 1 d . U P B 1
H17 H 0.853014 0.482280 0.242299 0.081 Uiso 0.841(5) 1 calc R U P B 1
C18 C 0.9251(2) 0.5191(3) 0.3611(4) 0.0853(13) Uani 0.841(5) 1 d . U P B 1
H18A H 0.938864 0.536536 0.437191 0.102 Uiso 0.841(5) 1 calc R U P B 1
H18B H 0.955390 0.516123 0.315825 0.102 Uiso 0.841(5) 1 calc R U P B 1
I1D I 0.4001(4) 0.9437(11) 0.8113(5) 0.121(2) Uani 0.159(5) 1 d D U P B 2
C17D C 0.8732(16) 0.520(5) 0.340(3) 0.075(3) Uani 0.159(5) 1 d D U P B 2
H17D H 0.906905 0.562539 0.387432 0.091 Uiso 0.159(5) 1 calc R U P B 2
C18D C 0.8850(11) 0.4840(17) 0.2448(17) 0.077(3) Uani 0.159(5) 1 d D U P B 2
H18C H 0.853154 0.441066 0.193593 0.092 Uiso 0.159(5) 1 calc R U P B 2
H18D H 0.925182 0.500944 0.227879 0.092 Uiso 0.159(5) 1 calc R U P B 2
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'
I I -0.4742 1.8119 '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
C4 O2 H2O 108(2) . . ?
C16 O3 C19 114.05(16) . . ?
O1 C1 C2 125.7(2) . . ?
O1 C1 C5 125.4(2) . . ?
C2 C1 C5 108.94(18) . . ?
C1 C2 C3 105.52(18) . . ?
C1 C2 H2A 110.6 . . ?
C3 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
C4 C3 C2 106.34(18) . . ?
C4 C3 H3A 110.5 . . ?
C2 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
O2 C4 C3 114.21(18) . . ?
O2 C4 C16 103.57(17) . . ?
C3 C4 C16 111.55(19) . . ?
O2 C4 C5 111.56(18) . . ?
C3 C4 C5 103.67(17) . . ?
C16 C4 C5 112.58(17) . . ?
C1 C5 C6 114.92(18) . . ?
C1 C5 C4 102.14(17) . . ?
C6 C5 C4 116.15(18) . . ?
C1 C5 C7 106.18(17) . . ?
C6 C5 C7 109.08(18) . . ?
C4 C5 C7 107.66(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C5 113.76(18) . . ?
C8 C7 H7A 108.8 . . ?
C5 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C5 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 177.2(3) . . ?
C8 C9 C10 178.3(3) . . ?
C11 C10 C15 118.0(2) . . ?
C11 C10 C9 120.3(3) . . ?
C15 C10 C9 121.7(2) . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 I1D 113.6(4) . . ?
C12 C13 I1D 126.4(4) . . ?
C14 C13 I1 121.2(2) . . ?
C12 C13 I1 119.0(2) . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
O3 C16 C17 114.2(3) . . ?
O3 C16 C17D 104.3(16) . . ?
O3 C16 C4 106.75(16) . . ?
C17 C16 C4 112.1(4) . . ?
C17D C16 C4 108(2) . . ?
O3 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C4 C16 H16 107.9 . . ?
O3 C19 C26 108.25(18) . . ?
O3 C19 C20 112.00(17) . . ?
C26 C19 C20 112.14(19) . . ?
O3 C19 H19 108.1 . . ?
C26 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C21 C20 C25 118.6(2) . . ?
C21 C20 C19 119.6(2) . . ?
C25 C20 C19 121.9(2) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C20 C25 C24 120.4(3) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C31 117.8(2) . . ?
C27 C26 C19 123.4(2) . . ?
C31 C26 C19 118.8(2) . . ?
C26 C27 C28 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.5(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C26 C31 C30 121.2(3) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C18 C17 C16 125.2(4) . . ?
C18 C17 H17 117.4 . . ?
C16 C17 H17 117.4 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
C18D C17D C16 128(3) . . ?
C18D C17D H17D 116.1 . . ?
C16 C17D H17D 116.1 . . ?
C17D C18D H18C 120.0 . . ?
C17D C18D H18D 120.0 . . ?
H18C C18D H18D 120.0 . . ?
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
O1 C1 1.212(2) . ?
O2 C4 1.424(3) . ?
O2 H2O 0.858(17) . ?
O3 C16 1.431(3) . ?
O3 C19 1.442(2) . ?
C1 C2 1.506(3) . ?
C1 C5 1.513(3) . ?
C2 C3 1.538(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.536(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C16 1.544(3) . ?
C4 C5 1.557(3) . ?
C5 C6 1.515(3) . ?
C5 C7 1.568(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.467(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.186(3) . ?
C9 C10 1.442(4) . ?
C10 C11 1.375(3) . ?
C10 C15 1.387(4) . ?
C11 C12 1.376(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(4) . ?
C13 I1D 2.005(7) . ?
C13 I1 2.114(3) . ?
C14 C15 1.383(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.498(5) . ?
C16 C17D 1.514(19) . ?
C16 H16 0.9800 . ?
C19 C26 1.512(3) . ?
C19 C20 1.515(3) . ?
C19 H19 0.9800 . ?
C20 C21 1.379(3) . ?
C20 C25 1.379(3) . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.356(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.369(4) . ?
C26 C31 1.383(3) . ?
C27 C28 1.379(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.355(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C17 C18 1.276(7) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9300 . ?
C18 H18B 0.9300 . ?
C17D C18D 1.298(19) . ?
C17D H17D 0.9300 . ?
C18D H18C 0.9300 . ?
C18D H18D 0.9300 . ?
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
_geom_hbond_publ_flag
O2 H2O O1 0.858(17) 2.036(19) 2.868(2) 163(3) 4_575 yes
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 C1 C2 C3 168.0(2) . . . . ?
C5 C1 C2 C3 -13.1(2) . . . . ?
C1 C2 C3 C4 -10.6(2) . . . . ?
C2 C3 C4 O2 151.0(2) . . . . ?
C2 C3 C4 C16 -92.0(2) . . . . ?
C2 C3 C4 C5 29.4(2) . . . . ?
O1 C1 C5 C6 -23.5(3) . . . . ?
C2 C1 C5 C6 157.65(19) . . . . ?
O1 C1 C5 C4 -150.1(2) . . . . ?
C2 C1 C5 C4 31.0(2) . . . . ?
O1 C1 C5 C7 97.2(3) . . . . ?
C2 C1 C5 C7 -81.7(2) . . . . ?
O2 C4 C5 C1 -159.78(18) . . . . ?
C3 C4 C5 C1 -36.4(2) . . . . ?
C16 C4 C5 C1 84.3(2) . . . . ?
O2 C4 C5 C6 74.4(2) . . . . ?
C3 C4 C5 C6 -162.28(18) . . . . ?
C16 C4 C5 C6 -41.6(2) . . . . ?
O2 C4 C5 C7 -48.2(2) . . . . ?
C3 C4 C5 C7 75.1(2) . . . . ?
C16 C4 C5 C7 -164.16(18) . . . . ?
C1 C5 C7 C8 -56.6(3) . . . . ?
C6 C5 C7 C8 67.8(2) . . . . ?
C4 C5 C7 C8 -165.36(19) . . . . ?
C15 C10 C11 C12 1.3(4) . . . . ?
C9 C10 C11 C12 -179.9(2) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
C11 C12 C13 I1D 173.4(4) . . . . ?
C11 C12 C13 I1 -179.1(2) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
I1D C13 C14 C15 -174.2(4) . . . . ?
I1 C13 C14 C15 178.9(2) . . . . ?
C13 C14 C15 C10 0.1(4) . . . . ?
C11 C10 C15 C14 -1.4(4) . . . . ?
C9 C10 C15 C14 179.8(3) . . . . ?
C19 O3 C16 C17 -67.7(4) . . . . ?
C19 O3 C16 C17D -78(2) . . . . ?
C19 O3 C16 C4 167.85(17) . . . . ?
O2 C4 C16 O3 -176.91(17) . . . . ?
C3 C4 C16 O3 59.8(2) . . . . ?
C5 C4 C16 O3 -56.3(2) . . . . ?
O2 C4 C16 C17 57.4(3) . . . . ?
C3 C4 C16 C17 -65.9(3) . . . . ?
C5 C4 C16 C17 178.0(3) . . . . ?
O2 C4 C16 C17D 71.3(14) . . . . ?
C3 C4 C16 C17D -52.0(14) . . . . ?
C5 C4 C16 C17D -168.1(14) . . . . ?
C16 O3 C19 C26 161.97(18) . . . . ?
C16 O3 C19 C20 -73.9(2) . . . . ?
O3 C19 C20 C21 106.7(2) . . . . ?
C26 C19 C20 C21 -131.3(2) . . . . ?
O3 C19 C20 C25 -73.1(3) . . . . ?
C26 C19 C20 C25 48.8(3) . . . . ?
C25 C20 C21 C22 0.3(4) . . . . ?
C19 C20 C21 C22 -179.5(2) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C21 C20 C25 C24 0.5(4) . . . . ?
C19 C20 C25 C24 -179.7(2) . . . . ?
C23 C24 C25 C20 -1.0(4) . . . . ?
O3 C19 C26 C27 18.1(3) . . . . ?
C20 C19 C26 C27 -106.0(3) . . . . ?
O3 C19 C26 C31 -164.8(2) . . . . ?
C20 C19 C26 C31 71.2(3) . . . . ?
C31 C26 C27 C28 1.7(4) . . . . ?
C19 C26 C27 C28 178.9(3) . . . . ?
C26 C27 C28 C29 -1.3(5) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C29 C30 C31 0.0(6) . . . . ?
C27 C26 C31 C30 -1.2(4) . . . . ?
C19 C26 C31 C30 -178.5(3) . . . . ?
C29 C30 C31 C26 0.4(5) . . . . ?
O3 C16 C17 C18 -18.5(8) . . . . ?
C4 C16 C17 C18 103.1(7) . . . . ?
O3 C16 C17D C18D 148(5) . . . . ?
C4 C16 C17D C18D -99(5) . . . . ?
