#------------------------------------------------------------------------------
#$Date: 2022-05-03 00:52:46 +0200 (mar 03 de may de 2022) $
#$Revision: 274811 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/48/7244875.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_7244875
loop_
_publ_author_name
'Dey, Sandeep Kumar'
'Harmalkar, Sarvesh S.'
'Yadav, Rahul K. H. O.'
'Lama, Prem'
'Das, Gopal'
_publ_section_title
;
 Structure directing roles of weak noncovalent interactions and
 charge-assisted hydrogen bonds in the self-assembly of solvated podands:
 Example of an anion-assisted dimeric water capsule
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00180B
_journal_year                    2022
_chemical_formula_sum            'C36 H36 O7'
_chemical_formula_weight         580.65
_chemical_name_systematic
'1,3,5-tris(4-formyl phenoxymethyl)mesitylene'
_chemical_properties_physical    Air-sensitive
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-17 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.500(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2648(11)
_cell_length_b                   15.324(2)
_cell_length_c                   24.254(3)
_cell_measurement_reflns_used    4456
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.47
_cell_volume                     3070.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0417
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37865
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.572
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1232
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone'
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0614
_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)+(0.0529P)²+4.9838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4537
_reflns_number_total             5404
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00180b2.cif
_cod_data_source_block           Pod_Bez_CHO
_cod_original_cell_volume        3070.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244875
_shelx_shelxl_version_number     2018/3
_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   0.968
_shelx_estimated_absorpt_t_max   0.992
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 0.1673(3) 0.64332(18) 0.09270(8) 0.0606(7) Uani 1 1 d . . . . .
O2 O 0.19852(19) 0.55111(12) 0.34962(7) 0.0271(4) Uani 1 1 d . . . . .
O3A O 0.6585(3) 0.8299(2) 0.78906(11) 0.0519(8) Uani 0.8 1 d . . P A 1
O4 O 0.32400(19) 0.56155(11) 0.61991(6) 0.0251(4) Uani 1 1 d . . . . .
O5 O 0.4293(4) -0.16820(14) 0.41508(11) 0.0707(8) Uani 1 1 d . . . . .
O6 O 0.32299(19) 0.23544(10) 0.46622(7) 0.0237(4) Uani 1 1 d . . . . .
O7A O 0.0310(4) 0.2262(3) 0.61758(13) 0.0761(11) Uani 0.8 1 d . . P B 1
C1 C 0.0689(4) 0.6360(2) 0.12838(11) 0.0404(7) Uani 1 1 d . . . . .
H1 H -0.041401 0.644642 0.117817 0.049 Uiso 1 1 calc R U . . .
C2 C 0.1037(3) 0.61497(18) 0.18635(11) 0.0326(6) Uani 1 1 d . . . . .
C3 C 0.2588(4) 0.5956(2) 0.20620(12) 0.0453(8) Uani 1 1 d . . . . .
H3 H 0.346834 0.597678 0.181828 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2869(3) 0.5734(2) 0.26057(11) 0.0423(8) Uani 1 1 d . . . . .
H4 H 0.392992 0.558539 0.273385 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1580(3) 0.57294(16) 0.29685(10) 0.0254(5) Uani 1 1 d . . . . .
C6 C 0.0025(3) 0.59179(17) 0.27776(10) 0.0270(6) Uani 1 1 d . . . . .
H6 H -0.085532 0.590954 0.302173 0.032 Uiso 1 1 calc R U . . .
C7 C -0.0226(3) 0.61186(17) 0.22257(10) 0.0304(6) Uani 1 1 d . . . . .
H7 H -0.129390 0.623811 0.209215 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0702(3) 0.54676(16) 0.38912(9) 0.0217(5) Uani 1 1 d . . . . .
H8A H -0.021026 0.511066 0.374451 0.026 Uiso 1 1 calc R U . . .
H8B H 0.029591 0.605949 0.397498 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1443(3) 0.50529(15) 0.44003(9) 0.0189(5) Uani 1 1 d . . . . .
C10 C 0.2207(3) 0.55589(14) 0.48116(9) 0.0178(5) Uani 1 1 d . . . . .
C11 C 0.2213(3) 0.65457(15) 0.47734(10) 0.0245(5) Uani 1 1 d . . . . .
H11A H 0.195356 0.679496 0.513250 0.037 Uiso 1 1 calc R U . . .
H11B H 0.140335 0.673461 0.449612 0.037 Uiso 1 1 calc R U . . .
H11C H 0.328682 0.674589 0.466677 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2998(3) 0.51378(15) 0.52589(9) 0.0179(5) Uani 1 1 d . . . . .
C13 C 0.3986(3) 0.56621(16) 0.56674(9) 0.0214(5) Uani 1 1 d . . . . .
H13A H 0.510197 0.542785 0.569499 0.026 Uiso 1 1 calc R U . . .
H13B H 0.404334 0.627715 0.554457 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3930(3) 0.60983(17) 0.66102(10) 0.0264(5) Uani 1 1 d . . . . .
C15 C 0.5185(3) 0.66862(19) 0.65354(10) 0.0320(6) Uani 1 1 d . . . . .
H15 H 0.565884 0.674408 0.618461 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5737(4) 0.7184(2) 0.69736(11) 0.0469(8) Uani 1 1 d . . . . .
H16 H 0.658787 0.758944 0.691967 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5084(4) 0.7109(3) 0.74892(12) 0.0515(9) Uani 1 1 d . . . . .
C18 C 0.3902(4) 0.6474(3) 0.75672(12) 0.0560(10) Uani 1 1 d . . . . .
H18 H 0.349525 0.638280 0.792544 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3313(4) 0.5978(2) 0.71323(11) 0.0440(8) Uani 1 1 d . . . . .
H19 H 0.249182 0.555622 0.718913 0.053 Uiso 1 1 calc R U . . .
C20A C 0.5572(4) 0.7740(3) 0.79326(14) 0.0402(9) Uani 0.8 1 d . . P A 1
H20A H 0.504117 0.769646 0.827432 0.048 Uiso 0.8 1 calc R U P A 1
C21 C 0.2940(3) 0.42273(15) 0.53128(9) 0.0188(5) Uani 1 1 d . . . . .
C22 C 0.3770(3) 0.37835(16) 0.57991(10) 0.0253(5) Uani 1 1 d . . . . .
H22A H 0.300951 0.373057 0.610069 0.038 Uiso 1 1 calc R U . . .
H22B H 0.470658 0.413073 0.592283 0.038 Uiso 1 1 calc R U . . .
H22C H 0.413145 0.320124 0.568945 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2109(3) 0.37328(14) 0.49071(9) 0.0191(5) Uani 1 1 d . . . . .
C24 C 0.1957(3) 0.27611(15) 0.49713(10) 0.0228(5) Uani 1 1 d . . . . .
H24A H 0.206532 0.259870 0.536559 0.027 Uiso 1 1 calc R U . . .
H24B H 0.088510 0.256319 0.482931 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3201(3) 0.14670(15) 0.46282(10) 0.0229(5) Uani 1 1 d . . . . .
C26 C 0.2148(3) 0.09359(16) 0.49136(10) 0.0266(5) Uani 1 1 d . . . . .
H26 H 0.137923 0.118447 0.515205 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2232(3) 0.00425(17) 0.48465(11) 0.0324(6) Uani 1 1 d . . . . .
H27 H 0.152422 -0.032301 0.504489 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3332(4) -0.03301(17) 0.44949(12) 0.0385(7) Uani 1 1 d . . . . .
C29 C 0.4382(4) 0.02108(18) 0.42143(13) 0.0446(8) Uani 1 1 d . . . . .
H29 H 0.514420 -0.003873 0.397395 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4331(4) 0.11009(17) 0.42796(12) 0.0353(7) Uani 1 1 d . . . . .
H30 H 0.506125 0.146404 0.408870 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3398(5) -0.12840(19) 0.44459(15) 0.0539(9) Uani 1 1 d . . . . .
H31 H 0.268061 -0.161441 0.466334 0.065 Uiso 1 1 calc R U . . .
C32 C 0.1426(3) 0.41394(15) 0.44391(9) 0.0194(5) Uani 1 1 d . . . . .
C33 C 0.0700(3) 0.35992(16) 0.39725(10) 0.0267(5) Uani 1 1 d . . . . .
H33A H 0.109594 0.299787 0.400259 0.040 Uiso 1 1 calc R U . . .
H33B H 0.101528 0.384692 0.361869 0.040 Uiso 1 1 calc R U . . .
H33C H -0.048268 0.360296 0.399420 0.040 Uiso 1 1 calc R U . . .
C34A C 0.2144(7) 0.1103(3) 0.6427(2) 0.0779(16) Uani 0.8 1 d . . P B 1
H34A H 0.174353 0.056770 0.624932 0.117 Uiso 0.8 1 calc R U P B 1
H34B H 0.267479 0.095632 0.678150 0.117 Uiso 0.8 1 calc R U P B 1
H34C H 0.292321 0.138839 0.618901 0.117 Uiso 0.8 1 calc R U P B 1
C35 C 0.0763(7) 0.1703(4) 0.6522(2) 0.0912(15) Uani 1 1 d . . . . .
C36A C 0.0237(8) 0.1691(4) 0.7097(2) 0.093(2) Uani 0.8 1 d . . P B 1
H36A H 0.110835 0.191571 0.733962 0.139 Uiso 0.8 1 calc R U P B 1
H36B H -0.002284 0.109161 0.720392 0.139 Uiso 0.8 1 calc R U P B 1
H36C H -0.072552 0.205908 0.713113 0.139 Uiso 0.8 1 calc R U P B 1
O3B O 0.7144(12) 0.7741(7) 0.8014(4) 0.031(2) Uiso 0.2 1 d . . P A 2
C20B C 0.6016(17) 0.7207(10) 0.8016(6) 0.032(3) Uiso 0.2 1 d . . P A 2
H20B H 0.576420 0.688083 0.833613 0.038 Uiso 0.2 1 calc R U P A 2
C36B C -0.012531 0.091361 0.664190 0.065(5) Uani 0.2 1 d . U P B 2
H36D H -0.123874 0.106410 0.673379 0.097 Uiso 0.2 1 calc R U P B 2
H36E H 0.039850 0.061174 0.695486 0.097 Uiso 0.2 1 calc R U P B 2
H36F H -0.013713 0.053100 0.631806 0.097 Uiso 0.2 1 calc R U P B 2
O7B O -0.0597(14) 0.1989(8) 0.6504(6) 0.058(3) Uani 0.2 1 d . . P B 2
C34B C 0.235880 0.183221 0.628771 0.114(9) Uani 0.2 1 d . U P B 2
H34D H 0.236334 0.158936 0.591397 0.171 Uiso 0.2 1 calc R U P B 2
H34E H 0.318063 0.153634 0.651852 0.171 Uiso 0.2 1 calc R U P B 2
H34F H 0.260101 0.245772 0.627358 0.171 Uiso 0.2 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'
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
C5 O2 C8 117.94(18) . . ?
C14 O4 C13 116.63(18) . . ?
C25 O6 C24 116.69(18) . . ?
O1 C1 C2 126.1(3) . . ?
O1 C1 H1 116.9 . . ?
C2 C1 H1 116.9 . . ?
C7 C2 C3 118.5(2) . . ?
C7 C2 C1 119.0(3) . . ?
C3 C2 C1 122.4(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
O2 C5 C6 124.8(2) . . ?
O2 C5 C4 114.9(2) . . ?
C6 C5 C4 120.3(2) . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C2 C7 C6 121.7(2) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
O2 C8 C9 105.82(18) . . ?
O2 C8 H8A 110.6 . . ?
C9 C8 H8A 110.6 . . ?
O2 C8 H8B 110.6 . . ?
C9 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C10 C9 C32 120.6(2) . . ?
C10 C9 C8 121.1(2) . . ?
C32 C9 C8 118.2(2) . . ?
C9 C10 C12 119.1(2) . . ?
C9 C10 C11 120.7(2) . . ?
C12 C10 C11 120.1(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C12 C10 120.7(2) . . ?
C21 C12 C13 119.4(2) . . ?
C10 C12 C13 119.8(2) . . ?
O4 C13 C12 108.97(18) . . ?
O4 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
O4 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O4 C14 C19 116.1(2) . . ?
O4 C14 C15 124.0(2) . . ?
C19 C14 C15 119.9(2) . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 118.2(3) . . ?
C16 C17 C20B 124.5(6) . . ?
C18 C17 C20B 107.7(6) . . ?
C16 C17 C20A 119.6(3) . . ?
C18 C17 C20A 122.0(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
O3A C20A C17 125.1(3) . . ?
O3A C20A H20A 117.5 . . ?
C17 C20A H20A 117.5 . . ?
C12 C21 C23 119.2(2) . . ?
C12 C21 C22 120.3(2) . . ?
C23 C21 C22 120.5(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C23 C21 120.4(2) . . ?
C32 C23 C24 119.5(2) . . ?
C21 C23 C24 120.1(2) . . ?
O6 C24 C23 108.02(18) . . ?
O6 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O6 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
O6 C25 C26 124.4(2) . . ?
O6 C25 C30 115.3(2) . . ?
C26 C25 C30 120.3(2) . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 121.1(2) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 118.9(2) . . ?
C27 C28 C31 119.1(3) . . ?
C29 C28 C31 121.9(3) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C25 119.5(2) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 H30 120.3 . . ?
O5 C31 C28 125.1(3) . . ?
O5 C31 H31 117.4 . . ?
C28 C31 H31 117.4 . . ?
C23 C32 C9 119.6(2) . . ?
C23 C32 C33 120.4(2) . . ?
C9 C32 C33 120.0(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34A H34A 109.5 . . ?
C35 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C35 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
O7B C35 C36B 80.4(7) . . ?
O7B C35 C34B 141.7(8) . . ?
C36B C35 C34B 131.2(4) . . ?
O7A C35 C36A 123.6(5) . . ?
O7A C35 C34A 122.5(5) . . ?
C36A C35 C34A 112.7(5) . . ?
C35 C36A H36A 109.5 . . ?
C35 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O3B C20B C17 115.9(12) . . ?
O3B C20B H20B 122.1 . . ?
C17 C20B H20B 122.1 . . ?
C35 C36B H36D 109.5 . . ?
C35 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35 C34B H34D 109.5 . . ?
C35 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C35 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
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 1.208(4) . ?
O2 C5 1.356(3) . ?
O2 C8 1.449(3) . ?
O3A C20A 1.204(5) . ?
O4 C14 1.355(3) . ?
O4 C13 1.446(3) . ?
O5 C31 1.208(4) . ?
O6 C25 1.363(3) . ?
O6 C24 1.448(3) . ?
O7A C35 1.251(6) . ?
C1 C2 1.463(4) . ?
C1 H1 0.9500 . ?
C2 C7 1.383(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.505(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.401(3) . ?
C9 C32 1.403(3) . ?
C10 C12 1.409(3) . ?
C10 C11 1.515(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C21 1.402(3) . ?
C12 C13 1.501(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.390(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(5) . ?
C17 C20B 1.483(15) . ?
C17 C20A 1.494(5) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20A H20A 0.9500 . ?
C21 C23 1.407(3) . ?
C21 C22 1.511(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C32 1.400(3) . ?
C23 C24 1.503(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.390(3) . ?
C25 C30 1.394(3) . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(4) . ?
C28 C31 1.468(4) . ?
C29 C30 1.374(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.514(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34A C35 1.488(7) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35 O7B 1.207(11) . ?
C35 C36B 1.448(5) . ?
C35 C34B 1.463(5) . ?
C35 C36A 1.472(7) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
O3B C20B 1.241(17) . ?
C20B H20B 0.9500 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
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 C7 177.8(3) . . . . ?
O1 C1 C2 C3 -4.0(5) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C3 C4 -177.9(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C8 O2 C5 C6 0.2(4) . . . . ?
C8 O2 C5 C4 -178.2(2) . . . . ?
C3 C4 C5 O2 -179.3(3) . . . . ?
C3 C4 C5 C6 2.2(5) . . . . ?
O2 C5 C6 C7 -179.0(2) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C3 C2 C7 C6 1.3(4) . . . . ?
C1 C2 C7 C6 179.6(3) . . . . ?
C5 C6 C7 C2 -1.1(4) . . . . ?
C5 O2 C8 C9 169.5(2) . . . . ?
O2 C8 C9 C10 88.7(2) . . . . ?
O2 C8 C9 C32 -88.0(2) . . . . ?
C32 C9 C10 C12 1.7(3) . . . . ?
C8 C9 C10 C12 -174.85(19) . . . . ?
C32 C9 C10 C11 -179.4(2) . . . . ?
C8 C9 C10 C11 4.0(3) . . . . ?
C9 C10 C12 C21 -4.1(3) . . . . ?
C11 C10 C12 C21 177.1(2) . . . . ?
C9 C10 C12 C13 172.80(19) . . . . ?
C11 C10 C12 C13 -6.0(3) . . . . ?
C14 O4 C13 C12 -176.2(2) . . . . ?
C21 C12 C13 O4 -68.0(3) . . . . ?
C10 C12 C13 O4 115.0(2) . . . . ?
C13 O4 C14 C19 -173.4(2) . . . . ?
C13 O4 C14 C15 6.5(4) . . . . ?
O4 C14 C15 C16 176.1(3) . . . . ?
C19 C14 C15 C16 -4.1(4) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C15 C16 C17 C18 3.7(6) . . . . ?
C15 C16 C17 C20B 145.6(8) . . . . ?
C15 C16 C17 C20A -172.2(3) . . . . ?
C16 C17 C18 C19 -4.6(6) . . . . ?
C20B C17 C18 C19 -152.5(7) . . . . ?
C20A C17 C18 C19 171.1(4) . . . . ?
C17 C18 C19 C14 1.3(6) . . . . ?
O4 C14 C19 C18 -177.1(3) . . . . ?
C15 C14 C19 C18 3.1(5) . . . . ?
C16 C17 C20A O3A -4.5(7) . . . . ?
C18 C17 C20A O3A 179.8(4) . . . . ?
C10 C12 C21 C23 1.4(3) . . . . ?
C13 C12 C21 C23 -175.48(19) . . . . ?
C10 C12 C21 C22 -179.0(2) . . . . ?
C13 C12 C21 C22 4.2(3) . . . . ?
C12 C21 C23 C32 3.6(3) . . . . ?
C22 C21 C23 C32 -176.0(2) . . . . ?
C12 C21 C23 C24 -176.8(2) . . . . ?
C22 C21 C23 C24 3.5(3) . . . . ?
C25 O6 C24 C23 -174.1(2) . . . . ?
C32 C23 C24 O6 83.2(2) . . . . ?
C21 C23 C24 O6 -96.3(2) . . . . ?
C24 O6 C25 C26 -6.9(3) . . . . ?
C24 O6 C25 C30 173.3(2) . . . . ?
O6 C25 C26 C27 -180.0(2) . . . . ?
C30 C25 C26 C27 -0.2(4) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C26 C27 C28 C31 178.8(3) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C31 C28 C29 C30 -177.9(3) . . . . ?
C28 C29 C30 C25 -0.6(5) . . . . ?
O6 C25 C30 C29 -179.3(3) . . . . ?
C26 C25 C30 C29 0.9(4) . . . . ?
C27 C28 C31 O5 179.4(4) . . . . ?
C29 C28 C31 O5 -3.1(6) . . . . ?
C21 C23 C32 C9 -5.9(3) . . . . ?
C24 C23 C32 C9 174.5(2) . . . . ?
C21 C23 C32 C33 173.0(2) . . . . ?
C24 C23 C32 C33 -6.5(3) . . . . ?
C10 C9 C32 C23 3.2(3) . . . . ?
C8 C9 C32 C23 179.90(19) . . . . ?
C10 C9 C32 C33 -175.7(2) . . . . ?
C8 C9 C32 C33 1.0(3) . . . . ?
C16 C17 C20B O3B 33.5(16) . . . . ?
C18 C17 C20B O3B 178.8(11) . . . . ?
