#------------------------------------------------------------------------------
#$Date: 2020-06-12 02:27:05 +0300 (Fri, 12 Jun 2020) $
#$Revision: 253110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/84/4038491.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_4038491
loop_
_publ_author_name
'Husain, Ali'
'Ganesan, Asaithampi'
'Ghazal, Basma'
'Makhseed, Saad'
_publ_section_title
;
 Multivalent Allyl-Substituted Macrocycles as Non-Aggregating Building
 Blocks.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00859
_journal_year                    2020
_chemical_formula_sum            'C38 H32 N2 O6'
_chemical_formula_weight         612.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 100.607(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6219(11)
_cell_length_b                   16.3765(13)
_cell_length_c                   16.6547(14)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.9035
_cell_measurement_theta_min      3.5626
_cell_volume                     3383.7(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23446
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        66.182
_diffrn_reflns_theta_max         66.182
_diffrn_reflns_theta_min         4.055
_diffrn_source_type              'Incoatec Cu-ImS'
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear white'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       Block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5674
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0825
_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)+(0.0499P)²+4.5283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4020
_reflns_number_total             5674
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00859_si_001.cif
_cod_data_source_block           solve1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4038491
_shelx_shelxl_version_number     2017/1
_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   0.868
_shelx_estimated_absorpt_t_max   0.968
loop_
_space_group_symop_operation_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_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
O6 O 0.7119(2) 0.74842(15) 0.37165(16) 0.0660(7) Uani 1 1 d . . . . .
O4 O 0.8652(2) 0.86650(13) 0.26419(12) 0.0569(6) Uani 1 1 d . . . . .
O1 O 0.8112(2) 0.87608(13) 0.11034(12) 0.0571(6) Uani 1 1 d . . . . .
O2 O 1.0056(2) 0.80611(17) 0.02552(16) 0.0716(7) Uani 1 1 d . . . . .
C33 C 1.2739(7) 0.8045(5) 0.3539(4) 0.112(2) Uani 1 1 d . . . . .
C34 C 1.3581(7) 0.8270(6) 0.3856(4) 0.154(4) Uani 1 1 d . . . . .
H34 H 1.425821 0.845097 0.411029 0.185 Uiso 1 1 calc R U . . .
C38 C 0.6336(4) 0.5586(3) 0.3208(3) 0.0808(12) Uani 1 1 d . . . . .
H38 H 0.643017 0.502593 0.316142 0.097 Uiso 1 1 calc R U . . .
C37 C 0.6217(3) 0.6290(3) 0.3266(2) 0.0668(10) Uani 1 1 d . . . . .
C36 C 0.6115(3) 0.7173(2) 0.3333(3) 0.0728(11) Uani 1 1 d . . . . .
H36A H 0.590532 0.741259 0.279476 0.087 Uiso 1 1 calc R U . . .
H36B H 0.556838 0.730430 0.365244 0.087 Uiso 1 1 calc R U . . .
C35 C 0.7176(3) 0.8357(2) 0.3726(2) 0.0616(10) Uani 1 1 d . . . . .
H35A H 0.673073 0.857905 0.409014 0.074 Uiso 1 1 calc R U . . .
H35B H 0.692529 0.857366 0.318244 0.074 Uiso 1 1 calc R U . . .
C29 C 0.8334(3) 0.85748(19) 0.4020(2) 0.0528(8) Uani 1 1 d . . . . .
C24 C 0.9037(3) 0.86813(19) 0.34852(18) 0.0495(8) Uani 1 1 d . . . . .
C6 C 0.8581(3) 0.79336(18) 0.22418(18) 0.0453(7) Uani 1 1 d . . . . .
C7 C 0.8284(3) 0.79837(18) 0.13972(18) 0.0434(7) Uani 1 1 d . . . . .
C9 C 0.7863(3) 0.88984(19) 0.02598(18) 0.0506(8) Uani 1 1 d . . . . .
C14 C 0.8707(3) 0.9037(2) -0.0157(2) 0.0586(9) Uani 1 1 d . . . . .
C16 C 0.9857(3) 0.8915(2) 0.0248(3) 0.0738(11) Uani 1 1 d . . . . .
H16A H 1.033507 0.919701 -0.005274 0.089 Uiso 1 1 calc R U . . .
H16B H 0.997487 0.912609 0.080124 0.089 Uiso 1 1 calc R U . . .
C17 C 1.1083(4) 0.7856(3) 0.0707(3) 0.0829(13) Uani 1 1 d . . . . .
H17A H 1.117573 0.808889 0.125151 0.100 Uiso 1 1 calc R U . . .
H17B H 1.164492 0.806879 0.043887 0.100 Uiso 1 1 calc R U . . .
C18 C 1.1146(4) 0.6974(3) 0.0754(3) 0.0805(13) Uani 1 1 d . . . . .
C19 C 1.1186(5) 0.6267(4) 0.0774(3) 0.1016(16) Uani 1 1 d . . . . .
H19 H 1.121877 0.569965 0.078968 0.122 Uiso 1 1 calc R U . . .
C23 C 0.3902(5) 0.8214(5) 0.1563(4) 0.132(2) Uani 1 1 d . U . . .
H23 H 0.384632 0.807393 0.209508 0.159 Uiso 1 1 calc R U . . .
C20 C 0.5906(4) 0.8833(3) 0.0358(2) 0.0771(11) Uani 1 1 d D U . . .
H20A H 0.615308 0.846586 0.081036 0.093 Uiso 0.761(8) 1 calc R U P A 1
H20B H 0.569539 0.934421 0.057808 0.093 Uiso 0.761(8) 1 calc R U P A 1
H20C H 0.586402 0.825180 0.045790 0.093 Uiso 0.239(8) 1 calc R U P A 2
H20D H 0.608534 0.910255 0.088420 0.093 Uiso 0.239(8) 1 calc R U P A 2
O3A O 0.5022(3) 0.8490(3) -0.0163(2) 0.0824(14) Uani 0.761(8) 1 d D U P A 1
O3B O 0.4936(9) 0.9094(10) -0.0018(8) 0.083(3) Uani 0.239(8) 1 d D U P A 2
C21 C 0.4019(4) 0.8629(3) 0.0081(3) 0.0937(13) Uani 1 1 d D U . . .
H21A H 0.346447 0.833524 -0.028813 0.112 Uiso 0.761(8) 1 calc R U P A 1
H21B H 0.385137 0.920616 0.002259 0.112 Uiso 0.761(8) 1 calc R U P A 1
H21C H 0.399745 0.813975 -0.024992 0.112 Uiso 0.239(8) 1 calc R U P A 2
H21D H 0.337821 0.894456 -0.013044 0.112 Uiso 0.239(8) 1 calc R U P A 2
C22 C 0.3971(4) 0.8387(4) 0.0907(3) 0.0930(14) Uani 1 1 d . U . . .
C10 C 0.6800(3) 0.8984(2) -0.01078(19) 0.0551(9) Uani 1 1 d . . . . .
C8 C 0.8194(3) 0.7292(2) 0.0929(2) 0.0538(8) Uani 1 1 d . . . . .
H8 H 0.799554 0.733147 0.036434 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8398(3) 0.65322(19) 0.12942(19) 0.0487(8) Uani 1 1 d . . . . .
C1 C 0.8352(3) 0.5813(2) 0.0803(2) 0.0655(10) Uani 1 1 d . . . . .
N1 N 0.8303(4) 0.5251(2) 0.0404(3) 0.1030(14) Uani 1 1 d . . . . .
C4 C 0.8692(3) 0.64768(19) 0.2139(2) 0.0492(8) Uani 1 1 d . . . . .
C5 C 0.8783(3) 0.7183(2) 0.2609(2) 0.0535(8) Uani 1 1 d . . . . .
H5 H 0.898227 0.714763 0.317384 0.064 Uiso 1 1 calc R U . . .
C25 C 1.0110(3) 0.8888(2) 0.3748(2) 0.0561(9) Uani 1 1 d . . . . .
C26 C 1.0477(3) 0.8949(2) 0.4583(2) 0.0621(9) Uani 1 1 d . . . . .
H26 H 1.119736 0.907786 0.477127 0.075 Uiso 1 1 calc R U . . .
C27 C 0.9817(4) 0.8827(2) 0.5145(2) 0.0631(10) Uani 1 1 d . . . . .
C28 C 0.8750(3) 0.8646(2) 0.4851(2) 0.0616(10) Uani 1 1 d . . . . .
H28 H 0.829025 0.856909 0.522193 0.074 Uiso 1 1 calc R U . . .
C30 C 1.0251(4) 0.8882(3) 0.6044(2) 0.0891(14) Uani 1 1 d . . . . .
H30A H 1.063160 0.838874 0.622498 0.134 Uiso 1 1 calc R U . . .
H30B H 0.966507 0.895430 0.633178 0.134 Uiso 1 1 calc R U . . .
H30C H 1.073365 0.933853 0.614969 0.134 Uiso 1 1 calc R U . . .
C31 C 1.0843(4) 0.9075(2) 0.3156(2) 0.0690(10) Uani 1 1 d . . . . .
H31A H 1.051834 0.950150 0.278711 0.083 Uiso 1 1 calc R U . . .
H31B H 1.152034 0.928282 0.345714 0.083 Uiso 1 1 calc R U . . .
O5 O 1.1058(3) 0.8387(2) 0.26861(17) 0.0881(9) Uani 1 1 d . . . . .
C32 C 1.1675(6) 0.7777(3) 0.3155(4) 0.113(2) Uani 1 1 d . . . . .
H32A H 1.174566 0.731462 0.280478 0.136 Uiso 1 1 calc R U . . .
H32B H 1.129132 0.759227 0.357530 0.136 Uiso 1 1 calc R U . . .
C2 C 0.8864(3) 0.5688(2) 0.2513(2) 0.0659(10) Uani 1 1 d . . . . .
N2 N 0.9002(4) 0.5063(2) 0.2803(3) 0.0969(13) Uani 1 1 d . . . . .
C13 C 0.8437(4) 0.9259(2) -0.0971(2) 0.0678(11) Uani 1 1 d . . . . .
H13 H 0.898589 0.933446 -0.126720 0.081 Uiso 1 1 calc R U . . .
C12 C 0.7389(4) 0.9371(2) -0.1357(2) 0.0679(11) Uani 1 1 d . . . . .
C11 C 0.6586(3) 0.9218(2) -0.0923(2) 0.0648(10) Uani 1 1 d . . . . .
H11 H 0.587259 0.927441 -0.118387 0.078 Uiso 1 1 calc R U . . .
C15 C 0.7119(5) 0.9642(4) -0.2236(3) 0.1104(19) Uani 1 1 d . . . . .
H15A H 0.639624 0.947897 -0.246561 0.166 Uiso 1 1 calc R U . . .
H15B H 0.761196 0.939426 -0.253883 0.166 Uiso 1 1 calc R U . . .
H15C H 0.717722 1.022548 -0.226316 0.166 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C36 O6 C35 114.0(3) . . ?
C6 O4 C24 119.1(2) . . ?
C7 O1 C9 120.0(2) . . ?
C17 O2 C16 112.5(3) . . ?
C34 C33 C32 178.6(7) . . ?
C33 C34 H34 180.0 . . ?
C37 C38 H38 180.0 . . ?
C38 C37 C36 177.6(5) . . ?
O6 C36 C37 108.1(3) . . ?
O6 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
O6 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
O6 C35 C29 106.6(3) . . ?
O6 C35 H35A 110.4 . . ?
C29 C35 H35A 110.4 . . ?
O6 C35 H35B 110.4 . . ?
C29 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C24 C29 C28 117.6(3) . . ?
C24 C29 C35 121.6(3) . . ?
C28 C29 C35 120.8(3) . . ?
C29 C24 C25 122.2(3) . . ?
C29 C24 O4 120.1(3) . . ?
C25 C24 O4 117.4(3) . . ?
O4 C6 C5 125.2(3) . . ?
O4 C6 C7 115.1(3) . . ?
C5 C6 C7 119.7(3) . . ?
O1 C7 C8 125.2(3) . . ?
O1 C7 C6 114.4(3) . . ?
C8 C7 C6 120.5(3) . . ?
C10 C9 C14 122.3(3) . . ?
C10 C9 O1 118.9(3) . . ?
C14 C9 O1 118.4(3) . . ?
C13 C14 C9 117.3(4) . . ?
C13 C14 C16 121.3(4) . . ?
C9 C14 C16 121.3(3) . . ?
O2 C16 C14 106.9(3) . . ?
O2 C16 H16A 110.3 . . ?
C14 C16 H16A 110.3 . . ?
O2 C16 H16B 110.3 . . ?
C14 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
O2 C17 C18 107.5(4) . . ?
O2 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O2 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C19 C18 C17 178.5(6) . . ?
C18 C19 H19 180.0 . . ?
C22 C23 H23 180.0 . . ?
O3B C20 C10 114.5(6) . . ?
O3A C20 C10 109.6(3) . . ?
O3A C20 H20A 109.8 . . ?
C10 C20 H20A 109.8 . . ?
O3A C20 H20B 109.8 . . ?
C10 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
O3B C20 H20C 108.6 . . ?
C10 C20 H20C 108.6 . . ?
O3B C20 H20D 108.6 . . ?
C10 C20 H20D 108.6 . . ?
H20C C20 H20D 107.6 . . ?
C20 O3A C21 114.2(4) . . ?
C20 O3B C21 118.0(10) . . ?
O3A C21 C22 115.2(5) . . ?
O3B C21 C22 115.9(7) . . ?
O3A C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
O3A C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
O3B C21 H21C 108.3 . . ?
C22 C21 H21C 108.3 . . ?
O3B C21 H21D 108.3 . . ?
C22 C21 H21D 108.3 . . ?
H21C C21 H21D 107.4 . . ?
C23 C22 C21 177.5(7) . . ?
C9 C10 C11 117.5(3) . . ?
C9 C10 C20 121.2(3) . . ?
C11 C10 C20 121.4(4) . . ?
C7 C8 C3 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C8 C3 C4 119.7(3) . . ?
C8 C3 C1 120.2(3) . . ?
C4 C3 C1 120.1(3) . . ?
N1 C1 C3 178.8(5) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 C2 121.0(3) . . ?
C3 C4 C2 119.3(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C26 C25 C24 117.5(3) . . ?
C26 C25 C31 120.7(4) . . ?
C24 C25 C31 121.7(3) . . ?
C27 C26 C25 122.6(4) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 117.7(3) . . ?
C26 C27 C30 121.0(4) . . ?
C28 C27 C30 121.4(4) . . ?
C27 C28 C29 122.4(3) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 C25 113.7(3) . . ?
O5 C31 H31A 108.8 . . ?
C25 C31 H31A 108.8 . . ?
O5 C31 H31B 108.8 . . ?
C25 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 O5 C31 113.4(3) . . ?
O5 C32 C33 113.7(5) . . ?
O5 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
O5 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
N2 C2 C4 179.5(5) . . ?
C12 C13 C14 122.4(4) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 C15 120.6(4) . . ?
C13 C12 C15 121.4(4) . . ?
C12 C11 C10 122.4(4) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
O6 C36 1.405(5) . ?
O6 C35 1.430(4) . ?
O4 C6 1.365(4) . ?
O4 C24 1.399(4) . ?
O1 C7 1.366(4) . ?
O1 C9 1.400(4) . ?
O2 C17 1.414(5) . ?
O2 C16 1.420(5) . ?
C33 C34 1.156(10) . ?
C33 C32 1.445(10) . ?
C34 H34 0.9300 . ?
C38 C37 1.168(6) . ?
C38 H38 0.9300 . ?
C37 C36 1.458(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35 C29 1.498(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C29 C24 1.379(5) . ?
C29 C28 1.391(5) . ?
C24 C25 1.386(5) . ?
C6 C5 1.376(4) . ?
C6 C7 1.390(4) . ?
C7 C8 1.367(4) . ?
C9 C10 1.375(5) . ?
C9 C14 1.393(5) . ?
C14 C13 1.383(5) . ?
C14 C16 1.497(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.448(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.160(7) . ?
C19 H19 0.9300 . ?
C23 C22 1.147(7) . ?
C23 H23 0.9300 . ?
C20 O3B 1.338(12) . ?
C20 O3A 1.399(5) . ?
C20 C10 1.503(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
O3A C21 1.417(6) . ?
O3B C21 1.421(12) . ?
C21 C22 1.443(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C10 C11 1.389(5) . ?
C8 C3 1.389(5) . ?
C8 H8 0.9300 . ?
C3 C4 1.391(4) . ?
C3 C1 1.429(5) . ?
C1 N1 1.131(5) . ?
C4 C5 1.388(4) . ?
C4 C2 1.433(5) . ?
C5 H5 0.9300 . ?
C25 C26 1.386(5) . ?
C25 C31 1.503(5) . ?
C26 C27 1.377(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(6) . ?
C27 C30 1.499(5) . ?
C28 H28 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O5 1.425(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
O5 C32 1.411(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C2 N2 1.132(5) . ?
C13 C12 1.372(6) . ?
C13 H13 0.9300 . ?
C12 C11 1.372(6) . ?
C12 C15 1.508(5) . ?
C11 H11 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
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
C35 O6 C36 C37 172.2(3) . . . . ?
C36 O6 C35 C29 -170.5(3) . . . . ?
O6 C35 C29 C24 90.4(4) . . . . ?
O6 C35 C29 C28 -87.1(4) . . . . ?
C28 C29 C24 C25 -2.8(5) . . . . ?
C35 C29 C24 C25 179.6(3) . . . . ?
C28 C29 C24 O4 -176.2(3) . . . . ?
C35 C29 C24 O4 6.3(5) . . . . ?
C6 O4 C24 C29 -87.6(4) . . . . ?
C6 O4 C24 C25 98.8(4) . . . . ?
C24 O4 C6 C5 5.1(5) . . . . ?
C24 O4 C6 C7 -174.4(3) . . . . ?
C9 O1 C7 C8 -2.7(5) . . . . ?
C9 O1 C7 C6 176.7(3) . . . . ?
O4 C6 C7 O1 0.0(4) . . . . ?
C5 C6 C7 O1 -179.5(3) . . . . ?
O4 C6 C7 C8 179.5(3) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C7 O1 C9 C10 96.8(4) . . . . ?
C7 O1 C9 C14 -90.5(4) . . . . ?
C10 C9 C14 C13 -0.7(5) . . . . ?
O1 C9 C14 C13 -173.1(3) . . . . ?
C10 C9 C14 C16 -178.0(3) . . . . ?
O1 C9 C14 C16 9.5(5) . . . . ?
C17 O2 C16 C14 -173.2(3) . . . . ?
C13 C14 C16 O2 -98.9(4) . . . . ?
C9 C14 C16 O2 78.3(4) . . . . ?
C16 O2 C17 C18 173.3(4) . . . . ?
C10 C20 O3A C21 -155.1(4) . . . . ?
C10 C20 O3B C21 145.1(9) . . . . ?
C20 O3A C21 C22 -53.8(7) . . . . ?
C20 O3B C21 C22 46.9(15) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
O1 C9 C10 C11 172.3(3) . . . . ?
C14 C9 C10 C20 -179.8(3) . . . . ?
O1 C9 C10 C20 -7.3(5) . . . . ?
O3B C20 C10 C9 167.2(8) . . . . ?
O3A C20 C10 C9 -145.3(4) . . . . ?
O3B C20 C10 C11 -12.4(10) . . . . ?
O3A C20 C10 C11 35.1(6) . . . . ?
O1 C7 C8 C3 179.4(3) . . . . ?
C6 C7 C8 C3 0.0(5) . . . . ?
C7 C8 C3 C4 0.1(5) . . . . ?
C7 C8 C3 C1 -177.1(3) . . . . ?
C8 C3 C4 C5 -0.2(5) . . . . ?
C1 C3 C4 C5 177.0(3) . . . . ?
C8 C3 C4 C2 177.8(3) . . . . ?
C1 C3 C4 C2 -5.0(5) . . . . ?
O4 C6 C5 C4 -179.5(3) . . . . ?
C7 C6 C5 C4 0.0(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C2 C4 C5 C6 -177.8(3) . . . . ?
C29 C24 C25 C26 3.0(5) . . . . ?
O4 C24 C25 C26 176.5(3) . . . . ?
C29 C24 C25 C31 -174.5(3) . . . . ?
O4 C24 C25 C31 -1.0(5) . . . . ?
C24 C25 C26 C27 -1.1(5) . . . . ?
C31 C25 C26 C27 176.4(3) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
C25 C26 C27 C30 178.7(4) . . . . ?
C26 C27 C28 C29 0.9(6) . . . . ?
C30 C27 C28 C29 -178.6(4) . . . . ?
C24 C29 C28 C27 0.9(5) . . . . ?
C35 C29 C28 C27 178.4(3) . . . . ?
C26 C25 C31 O5 115.6(4) . . . . ?
C24 C25 C31 O5 -67.0(5) . . . . ?
C25 C31 O5 C32 -67.4(5) . . . . ?
C31 O5 C32 C33 -62.6(5) . . . . ?
C9 C14 C13 C12 2.4(6) . . . . ?
C16 C14 C13 C12 179.7(4) . . . . ?
C14 C13 C12 C11 -3.1(6) . . . . ?
C14 C13 C12 C15 177.8(4) . . . . ?
C13 C12 C11 C10 2.2(6) . . . . ?
C15 C12 C11 C10 -178.7(4) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C20 C10 C11 C12 179.0(4) . . . . ?
