#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:26:09 +0300 (Fri, 05 May 2023) $
#$Revision: 283485 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/92/7159204.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_7159204
loop_
_publ_author_name
'Nalawade, Sachin A.'
'Singh, Manjeet'
'Puneeth Kumar, DRGKoppalu R'
'Dey, Sanjit'
'Gopi, Hosahudya N.'
_publ_section_title
;
 Stereoselective synthesis of backbone extended π-conjugated amino
 esters.
;
_journal_issue                   12
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2586
_journal_page_last               2595
_journal_paper_doi               10.1039/d3ob00090g
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C18 H29 N O4'
_chemical_formula_sum            'C18 H29 N O4'
_chemical_formula_weight         323.42
_chemical_name_common
'(ethyl (S,2E,4E,6E)-8-((tert-butoxycarbonyl)amino)-9-methyldeca-2,4,6-trienoate)'
_chemical_name_systematic
'(ethyl (S,2E,4E,6E)-8-((tert-butoxycarbonyl)amino)-9-methyldeca-2,4,6-trienoate)'
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-17 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                83.781(8)
_cell_angle_beta                 78.945(8)
_cell_angle_gamma                69.533(8)
_cell_formula_units_Z            4
_cell_length_a                   10.171(4)
_cell_length_b                   11.307(4)
_cell_length_c                   18.203(6)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.570
_cell_measurement_theta_min      1.141
_cell_volume                     1922.9(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.1656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25003
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.570
_diffrn_reflns_theta_min         1.141
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       Plate-shape
_exptl_crystal_F_000             704.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0025(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.0681
_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)+(0.0803P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.2020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3775
_reflns_number_total             9658
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00090g2.cif
_cod_data_source_block           8a
_cod_depositor_comments
'Adding full bibliography for 7159200--7159209.cif.'
_cod_database_code               7159204
_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   0.981
_shelx_estimated_absorpt_t_max   0.987
_exptl_absorpt_special_details   multi-scan
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
O8 O 0.76035(19) -0.17129(18) 0.83294(11) 0.0265(5) Uani 1 1 d . . . . .
O4 O 0.26486(19) -0.16458(18) 0.80040(11) 0.0286(5) Uani 1 1 d . . . . .
O5 O 0.6977(2) 0.85184(19) 0.45882(11) 0.0315(5) Uani 1 1 d . . . . .
O3 O 0.0501(2) -0.00842(19) 0.82636(12) 0.0322(5) Uani 1 1 d . . . . .
O1 O 0.2107(2) 0.84979(19) 0.45995(11) 0.0324(5) Uani 1 1 d . . . . .
O7 O 0.5529(2) -0.0148(2) 0.81641(12) 0.0356(6) Uani 1 1 d . . . . .
O6 O 0.9186(2) 0.7159(2) 0.46225(12) 0.0396(6) Uani 1 1 d . . . . .
O2 O 0.4217(2) 0.6967(2) 0.46134(12) 0.0407(6) Uani 1 1 d . . . . .
N2 N 0.7495(2) 0.0289(2) 0.82529(13) 0.0247(6) Uani 1 1 d . . . . .
H2 H 0.838598 -0.002287 0.828304 0.030 Uiso 1 1 calc R U . . .
N1 N 0.2585(2) 0.0273(2) 0.81737(13) 0.0243(6) Uani 1 1 d . . . . .
H1 H 0.349548 -0.007828 0.810673 0.029 Uiso 1 1 calc R U . . .
C26 C 0.7103(3) 0.3217(3) 0.71713(15) 0.0261(7) Uani 1 1 d . . . . .
H26 H 0.612221 0.347403 0.719440 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6773(3) -0.0497(3) 0.82409(16) 0.0243(7) Uani 1 1 d . . . . .
C10 C 0.1998(3) 0.1624(3) 0.82964(15) 0.0235(7) Uani 1 1 d . . . . .
H10 H 0.096908 0.190651 0.830178 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1799(3) -0.0455(3) 0.81586(15) 0.0229(7) Uani 1 1 d . . . . .
C23 C 0.7890(3) 0.5649(3) 0.57136(15) 0.0259(7) Uani 1 1 d . . . . .
H23 H 0.887967 0.536542 0.561930 0.031 Uiso 1 1 calc R U . . .
C27 C 0.7671(3) 0.2264(3) 0.76394(15) 0.0237(7) Uani 1 1 d . . . . .
H27 H 0.865570 0.195700 0.760628 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2003(3) 0.4959(3) 0.62576(15) 0.0271(7) Uani 1 1 d . . . . .
H6 H 0.101388 0.527935 0.634744 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2755(3) 0.5620(3) 0.57102(15) 0.0283(7) Uani 1 1 d . . . . .
H5 H 0.373813 0.525489 0.558921 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2659(3) 0.3908(3) 0.66427(15) 0.0267(7) Uani 1 1 d . . . . .
H7 H 0.364265 0.356011 0.651842 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2644(3) 0.2294(3) 0.76558(15) 0.0254(7) Uani 1 1 d . . . . .
H9 H 0.363125 0.199654 0.753672 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6810(3) 0.1662(3) 0.82161(16) 0.0247(7) Uani 1 1 d . . . . .
H28 H 0.590510 0.182932 0.804240 0.030 Uiso 1 1 calc R U . . .
C24 C 0.7198(3) 0.4916(3) 0.62344(15) 0.0276(7) Uani 1 1 d . . . . .
H24 H 0.621006 0.518020 0.629923 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7195(3) 0.6713(3) 0.53571(16) 0.0273(7) Uani 1 1 d . . . . .
H22 H 0.620524 0.700167 0.544808 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7922(3) 0.7445(3) 0.48298(16) 0.0266(7) Uani 1 1 d . . . . .
C8 C 0.1957(3) 0.3271(3) 0.72363(15) 0.0276(7) Uani 1 1 d . . . . .
H8 H 0.096769 0.356170 0.733101 0.033 Uiso 1 1 calc R U . . .
C25 C 0.7851(3) 0.3889(3) 0.66331(15) 0.0267(7) Uani 1 1 d . . . . .
H25 H 0.884077 0.359181 0.655978 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2959(3) 0.7365(3) 0.48280(16) 0.0264(7) Uani 1 1 d . . . . .
C15 C 0.2048(3) -0.2650(3) 0.79729(17) 0.0284(7) Uani 1 1 d . . . . .
C29 C 0.6442(3) 0.2211(3) 0.89944(16) 0.0284(7) Uani 1 1 d . . . . .
H29 H 0.595898 0.170302 0.933580 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2128(3) 0.6723(3) 0.53668(15) 0.0286(7) Uani 1 1 d . . . . .
H4 H 0.114357 0.709365 0.547073 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1100(3) -0.2318(3) 0.73797(16) 0.0329(8) Uani 1 1 d . . . . .
H17A H 0.024616 -0.163228 0.754010 0.049 Uiso 1 1 calc R U . . .
H17B H 0.085934 -0.304038 0.730510 0.049 Uiso 1 1 calc R U . . .
H17C H 0.159360 -0.207140 0.691807 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2265(3) 0.1926(3) 0.90581(16) 0.0287(7) Uani 1 1 d . . . . .
H11 H 0.328095 0.179386 0.901491 0.034 Uiso 1 1 calc R U . . .
C33 C 0.7020(3) -0.2745(3) 0.83258(17) 0.0282(7) Uani 1 1 d . . . . .
C20 C 0.7544(3) 0.9348(3) 0.40647(16) 0.0325(8) Uani 1 1 d . . . . .
H20A H 0.810369 0.890437 0.362050 0.039 Uiso 1 1 calc R U . . .
H20B H 0.814608 0.965161 0.429285 0.039 Uiso 1 1 calc R U . . .
C34 C 0.5819(3) -0.2642(3) 0.89703(17) 0.0375(8) Uani 1 1 d . . . . .
H34A H 0.611524 -0.255411 0.942536 0.056 Uiso 1 1 calc R U . . .
H34B H 0.556125 -0.338957 0.901406 0.056 Uiso 1 1 calc R U . . .
H34C H 0.501279 -0.191648 0.888279 0.056 Uiso 1 1 calc R U . . .
C2 C 0.2791(3) 0.9239(3) 0.40702(17) 0.0373(8) Uani 1 1 d . . . . .
H2A H 0.333210 0.875312 0.363779 0.045 Uiso 1 1 calc R U . . .
H2B H 0.343338 0.948632 0.430132 0.045 Uiso 1 1 calc R U . . .
C35 C 0.8278(3) -0.3921(3) 0.8443(2) 0.0423(9) Uani 1 1 d . . . . .
H35A H 0.904071 -0.398187 0.802969 0.063 Uiso 1 1 calc R U . . .
H35B H 0.799769 -0.465472 0.847255 0.063 Uiso 1 1 calc R U . . .
H35C H 0.859208 -0.387168 0.889968 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7749(3) 0.2143(3) 0.93046(17) 0.0403(9) Uani 1 1 d . . . . .
H30A H 0.820534 0.268507 0.900304 0.060 Uiso 1 1 calc R U . . .
H30B H 0.839718 0.128888 0.929663 0.060 Uiso 1 1 calc R U . . .
H30C H 0.747052 0.241147 0.981071 0.060 Uiso 1 1 calc R U . . .
C36 C 0.6607(3) -0.2748(3) 0.75686(17) 0.0397(9) Uani 1 1 d . . . . .
H36A H 0.582524 -0.199153 0.749477 0.060 Uiso 1 1 calc R U . . .
H36B H 0.632935 -0.347181 0.755106 0.060 Uiso 1 1 calc R U . . .
H36C H 0.740373 -0.278143 0.718089 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3363(3) -0.3761(3) 0.7736(2) 0.0462(10) Uani 1 1 d . . . . .
H18A H 0.383379 -0.356859 0.725237 0.069 Uiso 1 1 calc R U . . .
H18B H 0.309894 -0.448991 0.771102 0.069 Uiso 1 1 calc R U . . .
H18C H 0.399456 -0.393126 0.809445 0.069 Uiso 1 1 calc R U . . .
C12 C 0.1441(4) 0.3299(3) 0.92267(19) 0.0441(9) Uani 1 1 d . . . . .
H12A H 0.044049 0.344949 0.927110 0.066 Uiso 1 1 calc R U . . .
H12B H 0.172256 0.383373 0.882744 0.066 Uiso 1 1 calc R U . . .
H12C H 0.163914 0.348291 0.968821 0.066 Uiso 1 1 calc R U . . .
C16 C 0.1305(4) -0.2896(3) 0.87432(17) 0.0438(9) Uani 1 1 d . . . . .
H16A H 0.193077 -0.302509 0.909997 0.066 Uiso 1 1 calc R U . . .
H16B H 0.104716 -0.363611 0.874454 0.066 Uiso 1 1 calc R U . . .
H16C H 0.046265 -0.218301 0.887594 0.066 Uiso 1 1 calc R U . . .
C31 C 0.5407(3) 0.3577(3) 0.89849(18) 0.0414(9) Uani 1 1 d . . . . .
H31A H 0.515541 0.388308 0.948216 0.062 Uiso 1 1 calc R U . . .
H31B H 0.456391 0.360141 0.881071 0.062 Uiso 1 1 calc R U . . .
H31C H 0.585293 0.410037 0.865609 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1875(4) 0.1043(3) 0.96919(17) 0.0441(9) Uani 1 1 d . . . . .
H13A H 0.206171 0.124079 1.015310 0.066 Uiso 1 1 calc R U . . .
H13B H 0.243607 0.018368 0.958097 0.066 Uiso 1 1 calc R U . . .
H13C H 0.088416 0.115116 0.973979 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6288(3) 1.0428(3) 0.38654(19) 0.0473(10) Uani 1 1 d . . . . .
H19A H 0.570284 1.011266 0.364123 0.071 Uiso 1 1 calc R U . . .
H19B H 0.661332 1.100746 0.351708 0.071 Uiso 1 1 calc R U . . .
H19C H 0.574470 1.085584 0.431024 0.071 Uiso 1 1 calc R U . . .
C1 C 0.1640(4) 1.0379(3) 0.3840(2) 0.0569(11) Uani 1 1 d . . . . .
H1A H 0.101904 1.012147 0.360681 0.085 Uiso 1 1 calc R U . . .
H1B H 0.205381 1.090285 0.349149 0.085 Uiso 1 1 calc R U . . .
H1C H 0.110595 1.084536 0.427352 0.085 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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
C32 O8 C33 120.1(2) . . ?
C14 O4 C15 121.1(2) . . ?
C21 O5 C20 117.1(2) . . ?
C3 O1 C2 116.3(2) . . ?
C32 N2 C28 121.8(2) . . ?
C32 N2 H2 119.1 . . ?
C28 N2 H2 119.1 . . ?
C14 N1 C10 124.2(2) . . ?
C14 N1 H1 117.9 . . ?
C10 N1 H1 117.9 . . ?
C27 C26 C25 126.7(3) . . ?
C27 C26 H26 116.7 . . ?
C25 C26 H26 116.7 . . ?
O7 C32 N2 123.9(3) . . ?
O7 C32 O8 125.0(3) . . ?
N2 C32 O8 111.1(2) . . ?
N1 C10 C9 108.3(2) . . ?
N1 C10 C11 111.6(2) . . ?
C9 C10 C11 111.3(2) . . ?
N1 C10 H10 108.5 . . ?
C9 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
O3 C14 N1 124.6(3) . . ?
O3 C14 O4 125.2(3) . . ?
N1 C14 O4 110.1(2) . . ?
C22 C23 C24 123.7(3) . . ?
C22 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C26 C27 C28 123.5(3) . . ?
C26 C27 H27 118.2 . . ?
C28 C27 H27 118.2 . . ?
C7 C6 C5 123.3(3) . . ?
C7 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C4 C5 C6 124.1(3) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C6 C7 C8 125.2(3) . . ?
C6 C7 H7 117.4 . . ?
C8 C7 H7 117.4 . . ?
C8 C9 C10 127.0(3) . . ?
C8 C9 H9 116.5 . . ?
C10 C9 H9 116.5 . . ?
N2 C28 C27 110.7(2) . . ?
N2 C28 C29 111.5(2) . . ?
C27 C28 C29 114.3(2) . . ?
N2 C28 H28 106.6 . . ?
C27 C28 H28 106.6 . . ?
C29 C28 H28 106.6 . . ?
C25 C24 C23 125.5(3) . . ?
C25 C24 H24 117.2 . . ?
C23 C24 H24 117.2 . . ?
C23 C22 C21 122.8(3) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
O6 C21 O5 122.9(3) . . ?
O6 C21 C22 126.3(3) . . ?
O5 C21 C22 110.8(3) . . ?
C9 C8 C7 123.9(3) . . ?
C9 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
C24 C25 C26 123.3(3) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
O2 C3 O1 123.3(3) . . ?
O2 C3 C4 126.3(3) . . ?
O1 C3 C4 110.4(3) . . ?
O4 C15 C16 109.2(2) . . ?
O4 C15 C18 102.1(2) . . ?
C16 C15 C18 111.2(3) . . ?
O4 C15 C17 110.8(2) . . ?
C16 C15 C17 113.5(2) . . ?
C18 C15 C17 109.6(3) . . ?
C30 C29 C28 112.8(2) . . ?
C30 C29 C31 110.3(3) . . ?
C28 C29 C31 111.1(2) . . ?
C30 C29 H29 107.5 . . ?
C28 C29 H29 107.5 . . ?
C31 C29 H29 107.5 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C11 C13 111.1(3) . . ?
C12 C11 C10 110.2(2) . . ?
C13 C11 C10 111.1(3) . . ?
C12 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
C10 C11 H11 108.1 . . ?
O8 C33 C34 110.3(2) . . ?
O8 C33 C36 109.9(2) . . ?
C34 C33 C36 113.5(2) . . ?
O8 C33 C35 102.7(2) . . ?
C34 C33 C35 109.9(2) . . ?
C36 C33 C35 110.1(3) . . ?
O5 C20 C19 106.4(2) . . ?
O5 C20 H20A 110.4 . . ?
C19 C20 H20A 110.4 . . ?
O5 C20 H20B 110.4 . . ?
C19 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C2 C1 106.9(3) . . ?
O1 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
O8 C32 1.350(3) . ?
O8 C33 1.484(3) . ?
O4 C14 1.347(3) . ?
O4 C15 1.476(3) . ?
O5 C21 1.349(3) . ?
O5 C20 1.447(3) . ?
O3 C14 1.220(3) . ?
O1 C3 1.346(3) . ?
O1 C2 1.446(3) . ?
O7 C32 1.218(3) . ?
O6 C21 1.204(3) . ?
O2 C3 1.198(3) . ?
N2 C32 1.340(4) . ?
N2 C28 1.463(4) . ?
N2 H2 0.8600 . ?
N1 C14 1.339(3) . ?
N1 C10 1.457(4) . ?
N1 H1 0.8600 . ?
C26 C27 1.332(4) . ?
C26 C25 1.440(4) . ?
C26 H26 0.9300 . ?
C10 C9 1.492(4) . ?
C10 C11 1.557(4) . ?
C10 H10 0.9800 . ?
C23 C22 1.335(4) . ?
C23 C24 1.436(4) . ?
C23 H23 0.9300 . ?
C27 C28 1.497(4) . ?
C27 H27 0.9300 . ?
C6 C7 1.339(4) . ?
C6 C5 1.443(4) . ?
C6 H6 0.9300 . ?
C5 C4 1.334(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.446(4) . ?
C7 H7 0.9300 . ?
C9 C8 1.332(4) . ?
C9 H9 0.9300 . ?
C28 C29 1.535(4) . ?
C28 H28 0.9800 . ?
C24 C25 1.334(4) . ?
C24 H24 0.9300 . ?
C22 C21 1.462(4) . ?
C22 H22 0.9300 . ?
C8 H8 0.9300 . ?
C25 H25 0.9300 . ?
C3 C4 1.470(4) . ?
C15 C16 1.507(4) . ?
C15 C18 1.508(4) . ?
C15 C17 1.515(4) . ?
C29 C30 1.516(4) . ?
C29 C31 1.536(4) . ?
C29 H29 0.9800 . ?
C4 H4 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C11 C12 1.517(4) . ?
C11 C13 1.528(4) . ?
C11 H11 0.9800 . ?
C33 C34 1.505(4) . ?
C33 C36 1.517(4) . ?
C33 C35 1.518(4) . ?
C20 C19 1.498(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C2 C1 1.490(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
