#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:27:38 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/73/7247316.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_7247316
loop_
_publ_author_name
'Dutta, Dipjyoti'
'Gogoi, Anamika'
'Dutta, Rupjyoti'
'Harmalkar, Sarvesh S.'
'Lama, Prem'
'Dey, Sandeep Kumar'
_publ_section_title
;
 C--H hydrogen bond and halogen bond directed self-assembly of ethereal
 podands and C--X⋯F−/HF2− halogen bonding in solution
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              5650
_journal_page_last               5659
_journal_paper_doi               10.1039/D3CE00599B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C33 H27 N3 O3'
_chemical_formula_weight         513.57
_chemical_melting_point          573
_chemical_name_systematic        1,3,5-tris(4-cyano-phenoxymethyl)mesitylene
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-06-09 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.415(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.916(10)
_cell_length_b                   8.682(3)
_cell_length_c                   25.527(8)
_cell_measurement_reflns_used    4985
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.46
_cell_volume                     5968(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24223
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.465
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone acetonitrile'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6011
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0999
_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)+(0.0899P)²+11.2321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3224
_reflns_number_total             5245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00599b2.cif
_cod_data_source_block           POD_CN
_cod_depositor_comments
'Adding full bibliography for 7247314--7247317.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7247316
_shelx_shelxl_version_number     2019/2
_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   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O1 O 0.23608(11) 0.4034(3) 0.61817(13) 0.0712(9) Uani 1 1 d . . . . .
O2 O 0.16087(11) 0.5124(3) 0.35104(13) 0.0718(9) Uani 1 1 d . . . . .
O3 O 0.37690(11) 0.4474(3) 0.49628(16) 0.0822(10) Uani 1 1 d . . . . .
N1A N 0.1462(4) -0.0067(15) 0.7639(5) 0.1101(15) Uani 0.5 1 d . . P A 1
N2A N -0.0534(5) 0.6041(16) 0.0939(6) 0.1101(15) Uani 0.5 1 d . . P B 1
N3A N 0.6232(4) 0.2710(14) 0.6154(5) 0.1101(15) Uani 0.5 1 d . . P C 1
C1A C 0.1643(4) 0.0675(17) 0.7413(6) 0.0883(14) Uani 0.5 1 d . . P A 1
C2 C 0.1774(2) 0.1530(6) 0.7056(2) 0.0958(17) Uani 1 1 d . . . . .
C3 C 0.1646(2) 0.3057(7) 0.6896(3) 0.1032(19) Uani 1 1 d . . . . .
H3 H 0.141726 0.353378 0.697943 0.124 Uiso 1 1 calc R U . . .
C4 C 0.1854(2) 0.3864(6) 0.6617(2) 0.0858(15) Uani 1 1 d . . . . .
H4 H 0.176758 0.489103 0.651479 0.103 Uiso 1 1 calc R U . . .
C5 C 0.21898(17) 0.3172(5) 0.64850(19) 0.0650(11) Uani 1 1 d . . . . .
C6 C 0.2327(2) 0.1648(5) 0.6659(2) 0.0860(15) Uani 1 1 d . . . . .
H6 H 0.256209 0.117190 0.658660 0.103 Uiso 1 1 calc R U . . .
C7 C 0.2113(2) 0.0857(6) 0.6937(3) 0.1047(19) Uani 1 1 d . . . . .
H7 H 0.220161 -0.016436 0.704688 0.126 Uiso 1 1 calc R U . . .
C8 C 0.25739(17) 0.3220(5) 0.5871(2) 0.0693(12) Uani 1 1 d . . . . .
H8A H 0.236598 0.234681 0.565723 0.083 Uiso 1 1 calc R U . . .
H8B H 0.289992 0.283464 0.615934 0.083 Uiso 1 1 calc R U . . .
C9 C 0.26170(15) 0.4275(4) 0.54353(18) 0.0553(10) Uani 1 1 d . . . . .
C10 C 0.21816(15) 0.4814(4) 0.49318(19) 0.0575(10) Uani 1 1 d . . . . .
C11 C 0.16804(15) 0.4386(5) 0.4855(2) 0.0746(13) Uani 1 1 d . . . . .
H11A H 0.170263 0.340382 0.503958 0.112 Uiso 1 1 calc R U . . .
H11B H 0.144192 0.432817 0.443431 0.112 Uiso 1 1 calc R U . . .
H11C H 0.157789 0.515301 0.504233 0.112 Uiso 1 1 calc R U . . .
C12 C 0.22252(15) 0.5720(4) 0.45054(18) 0.0554(10) Uani 1 1 d . . . . .
C13 C 0.26887(15) 0.6060(4) 0.45618(18) 0.0560(10) Uani 1 1 d . . . . .
C14 C 0.2725(2) 0.6936(5) 0.4071(2) 0.0820(14) Uani 1 1 d . . . . .
H14A H 0.244389 0.668923 0.368809 0.123 Uiso 1 1 calc R U . . .
H14B H 0.302478 0.665011 0.407130 0.123 Uiso 1 1 calc R U . . .
H14C H 0.272824 0.802217 0.414296 0.123 Uiso 1 1 calc R U . . .
C15 C 0.31160(15) 0.5536(4) 0.50696(19) 0.0567(10) Uani 1 1 d . . . . .
C16 C 0.30830(14) 0.4668(4) 0.55121(18) 0.0555(10) Uani 1 1 d . . . . .
C17 C 0.35508(17) 0.4119(6) 0.6069(2) 0.0819(14) Uani 1 1 d . . . . .
H17A H 0.353113 0.438006 0.642179 0.123 Uiso 1 1 calc R U . . .
H17B H 0.383570 0.460957 0.608544 0.123 Uiso 1 1 calc R U . . .
H17C H 0.358041 0.302287 0.604937 0.123 Uiso 1 1 calc R U . . .
C18 C 0.17631(16) 0.6302(5) 0.39710(19) 0.0667(12) Uani 1 1 d . . . . .
H18A H 0.150517 0.648045 0.407585 0.080 Uiso 1 1 calc R U . . .
H18B H 0.182934 0.726172 0.382894 0.080 Uiso 1 1 calc R U . . .
C19 C 0.11870(16) 0.5355(5) 0.29812(18) 0.0616(11) Uani 1 1 d . . . . .
C20 C 0.08928(18) 0.6669(5) 0.2841(2) 0.0774(13) Uani 1 1 d . . . . .
H20 H 0.097981 0.745835 0.312140 0.093 Uiso 1 1 calc R U . . .
C21 C 0.04767(19) 0.6797(6) 0.2292(2) 0.0848(14) Uani 1 1 d . . . . .
H21 H 0.028697 0.769032 0.219934 0.102 Uiso 1 1 calc R U . . .
C22 C 0.03323(18) 0.5643(6) 0.1876(2) 0.0827(14) Uani 1 1 d . . . . .
C23 C 0.0630(2) 0.4326(6) 0.2015(2) 0.0920(16) Uani 1 1 d . . . . .
H23 H 0.054240 0.354025 0.173275 0.110 Uiso 1 1 calc R U . . .
C24 C 0.10482(19) 0.4189(5) 0.2562(2) 0.0806(14) Uani 1 1 d . . . . .
H24 H 0.124110 0.330309 0.265275 0.097 Uiso 1 1 calc R U . . .
C25A C -0.0168(6) 0.5843(18) 0.1366(7) 0.0883(14) Uani 0.5 1 d . . P B 1
C26 C 0.36221(16) 0.5862(5) 0.5147(2) 0.0718(12) Uani 1 1 d . . . . .
H26A H 0.360829 0.672533 0.489752 0.086 Uiso 1 1 calc R U . . .
H26B H 0.385602 0.610279 0.556288 0.086 Uiso 1 1 calc R U . . .
C27 C 0.42615(18) 0.4148(6) 0.5188(2) 0.0781(14) Uani 1 1 d . . . . .
C32A C 0.4427(7) 0.270(2) 0.5145(7) 0.080(5) Uani 0.5 1 d . . P C 1
H32A H 0.419992 0.190331 0.496060 0.097 Uiso 0.5 1 calc R U P C 1
C31A C 0.4928(7) 0.242(2) 0.5374(6) 0.090(5) Uani 0.5 1 d . . P C 1
H31A H 0.504020 0.146753 0.532467 0.108 Uiso 0.5 1 calc R U P C 1
C30A C 0.5223(13) 0.347(4) 0.5646(18) 0.097(4) Uani 0.5 1 d . . P C 1
C29 C 0.5139(2) 0.4651(9) 0.5769(3) 0.1052(19) Uani 1 1 d . . . . .
H29 H 0.539719 0.531278 0.601059 0.126 Uiso 1 1 calc R U . C 1
C28 C 0.46441(19) 0.5107(7) 0.5556(2) 0.0896(15) Uani 1 1 d . . . . .
H28 H 0.457588 0.605995 0.566547 0.108 Uiso 1 1 calc R U . . .
C33A C 0.5802(5) 0.3067(15) 0.5954(5) 0.0883(14) Uani 0.5 1 d . . P C 1
C31B C 0.4775(7) 0.228(2) 0.5075(8) 0.097(4) Uani 0.5 1 d . . P C 2
H31B H 0.481619 0.137465 0.490840 0.116 Uiso 0.5 1 calc R U P C 2
N2B N -0.0402(5) 0.5918(16) 0.0799(6) 0.1101(15) Uani 0.5 1 d . . P B 2
C25B C -0.0056(6) 0.5753(18) 0.1259(7) 0.0883(14) Uani 0.5 1 d . . P B 2
N3B N 0.6060(4) 0.2112(14) 0.5852(5) 0.1101(15) Uani 0.5 1 d . . P C 2
C33B C 0.5648(5) 0.2536(15) 0.5674(5) 0.0883(14) Uani 0.5 1 d . . P C 2
C30B C 0.5266(11) 0.313(4) 0.5591(16) 0.101(9) Uani 0.5 1 d . . P C 2
C32B C 0.4292(9) 0.282(3) 0.4865(9) 0.097(4) Uani 0.5 1 d . . P C 2
H32B H 0.401438 0.237460 0.454557 0.116 Uiso 0.5 1 calc R U P C 2
N1B N 0.1195(4) -0.0095(15) 0.7375(5) 0.1101(15) Uani 0.5 1 d . . P A 2
C1B C 0.1417(4) 0.0625(17) 0.7211(6) 0.0883(14) Uani 0.5 1 d . . P A 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'
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
C5 O1 C8 117.1(3) . . ?
C19 O2 C18 118.4(3) . . ?
C27 O3 C26 119.9(4) . . ?
N1A C1A C2 169.8(12) . . ?
C7 C2 C1A 115.1(7) . . ?
C7 C2 C3 119.0(5) . . ?
C1A C2 C3 125.1(7) . . ?
C7 C2 C1B 124.1(7) . . ?
C3 C2 C1B 115.1(7) . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
O1 C5 C4 116.8(4) . . ?
O1 C5 C6 124.2(4) . . ?
C4 C5 C6 119.0(4) . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C2 C7 C6 121.5(5) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
O1 C8 C9 109.9(3) . . ?
O1 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
O1 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C16 C9 C10 120.3(4) . . ?
C16 C9 C8 120.5(4) . . ?
C10 C9 C8 119.2(4) . . ?
C12 C10 C9 118.8(4) . . ?
C12 C10 C11 121.4(4) . . ?
C9 C10 C11 119.8(4) . . ?
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 . . ?
C13 C12 C10 121.5(4) . . ?
C13 C12 C18 119.5(4) . . ?
C10 C12 C18 118.9(4) . . ?
C15 C13 C12 118.7(4) . . ?
C15 C13 C14 120.7(4) . . ?
C12 C13 C14 120.5(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 120.8(4) . . ?
C13 C15 C26 120.6(4) . . ?
C16 C15 C26 118.6(4) . . ?
C9 C16 C15 119.7(4) . . ?
C9 C16 C17 119.7(4) . . ?
C15 C16 C17 120.5(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 C12 106.7(3) . . ?
O2 C18 H18A 110.4 . . ?
C12 C18 H18A 110.4 . . ?
O2 C18 H18B 110.4 . . ?
C12 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
O2 C19 C24 116.4(4) . . ?
O2 C19 C20 124.4(4) . . ?
C24 C19 C20 119.2(4) . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.5(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 118.6(5) . . ?
C21 C22 C25B 125.5(8) . . ?
C23 C22 C25B 115.0(8) . . ?
C21 C22 C25A 113.8(7) . . ?
C23 C22 C25A 126.8(8) . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
N2A C25A C22 173.2(12) . . ?
O3 C26 C15 105.8(3) . . ?
O3 C26 H26A 110.6 . . ?
C15 C26 H26A 110.6 . . ?
O3 C26 H26B 110.6 . . ?
C15 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
O3 C27 C28 124.7(4) . . ?
O3 C27 C32A 122.3(9) . . ?
C28 C27 C32A 112.2(9) . . ?
O3 C27 C32B 107.2(10) . . ?
C28 C27 C32B 126.8(10) . . ?
C31A C32A C27 120.4(13) . . ?
C31A C32A H32A 119.8 . . ?
C27 C32A H32A 119.8 . . ?
C30A C31A C32A 118.5(19) . . ?
C30A C31A H31A 120.8 . . ?
C32A C31A H31A 120.8 . . ?
C29 C30A C31A 128(3) . . ?
C29 C30A C33A 114(3) . . ?
C31A C30A C33A 117(2) . . ?
C30A C29 C28 120(2) . . ?
C28 C29 C30B 121.7(14) . . ?
C30A C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
N3A C33A C30A 175.8(18) . . ?
C32B C31B C30B 123.7(16) . . ?
C32B C31B H31B 118.1 . . ?
C30B C31B H31B 118.1 . . ?
N2B C25B C22 170.9(12) . . ?
N3B C33B C30B 168(2) . . ?
C33B C30B C29 134(3) . . ?
C33B C30B C31B 113(2) . . ?
C29 C30B C31B 111.4(16) . . ?
C31B C32B C27 114.0(17) . . ?
C31B C32B H32B 123.0 . . ?
C27 C32B H32B 123.0 . . ?
N1B C1B C2 173.2(12) . . ?
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 C5 1.357(5) . ?
O1 C8 1.441(4) . ?
O2 C19 1.355(5) . ?
O2 C18 1.451(5) . ?
O3 C27 1.367(5) . ?
O3 C26 1.445(5) . ?
N1A C1A 1.175(16) . ?
N2A C25A 1.133(19) . ?
N3A C33A 1.208(15) . ?
C1A C2 1.380(14) . ?
C2 C7 1.358(7) . ?
C2 C3 1.386(7) . ?
C2 C1B 1.555(15) . ?
C3 C4 1.364(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(6) . ?
C6 C7 1.369(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.496(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C16 1.398(5) . ?
C9 C10 1.408(6) . ?
C10 C12 1.402(6) . ?
C10 C11 1.510(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.400(5) . ?
C12 C18 1.498(6) . ?
C13 C15 1.397(6) . ?
C13 C14 1.515(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.403(6) . ?
C15 C26 1.505(5) . ?
C16 C17 1.523(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.380(6) . ?
C19 C20 1.392(6) . ?
C20 C21 1.364(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(7) . ?
C22 C25B 1.440(17) . ?
C22 C25A 1.463(17) . ?
C23 C24 1.365(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.373(7) . ?
C27 C32A 1.384(18) . ?
C27 C32B 1.44(2) . ?
C32A C31A 1.381(19) . ?
C32A H32A 0.9300 . ?
C31A C30A 1.23(5) . ?
C31A H31A 0.9300 . ?
C30A C29 1.14(3) . ?
C30A C33A 1.60(3) . ?
C29 C28 1.405(7) . ?
C29 C30B 1.51(3) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C31B C32B 1.40(2) . ?
C31B C30B 1.62(4) . ?
C31B H31B 0.9300 . ?
N2B C25B 1.144(19) . ?
N3B C33B 1.181(15) . ?
C33B C30B 1.21(2) . ?
C32B H32B 0.9300 . ?
N1B C1B 1.148(16) . ?
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
N1A C1A C2 C7 -113(8) . . . . ?
N1A C1A C2 C3 77(8) . . . . ?
C7 C2 C3 C4 0.8(10) . . . . ?
C1A C2 C3 C4 170.2(8) . . . . ?
C1B C2 C3 C4 -164.5(7) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C8 O1 C5 C4 -160.0(4) . . . . ?
C8 O1 C5 C6 19.0(6) . . . . ?
C3 C4 C5 O1 177.0(5) . . . . ?
C3 C4 C5 C6 -2.1(8) . . . . ?
O1 C5 C6 C7 -176.7(5) . . . . ?
C4 C5 C6 C7 2.3(8) . . . . ?
C1A C2 C7 C6 -171.0(8) . . . . ?
C3 C2 C7 C6 -0.6(10) . . . . ?
C1B C2 C7 C6 163.3(7) . . . . ?
C5 C6 C7 C2 -0.9(9) . . . . ?
C5 O1 C8 C9 165.0(4) . . . . ?
O1 C8 C9 C16 115.5(4) . . . . ?
O1 C8 C9 C10 -67.3(5) . . . . ?
C16 C9 C10 C12 1.4(5) . . . . ?
C8 C9 C10 C12 -175.9(3) . . . . ?
C16 C9 C10 C11 -179.8(4) . . . . ?
C8 C9 C10 C11 3.0(5) . . . . ?
C9 C10 C12 C13 1.7(5) . . . . ?
C11 C10 C12 C13 -177.1(4) . . . . ?
C9 C10 C12 C18 -179.7(3) . . . . ?
C11 C10 C12 C18 1.5(5) . . . . ?
C10 C12 C13 C15 -2.8(5) . . . . ?
C18 C12 C13 C15 178.6(3) . . . . ?
C10 C12 C13 C14 175.2(4) . . . . ?
C18 C12 C13 C14 -3.4(5) . . . . ?
C12 C13 C15 C16 0.8(5) . . . . ?
C14 C13 C15 C16 -177.2(4) . . . . ?
C12 C13 C15 C26 179.4(3) . . . . ?
C14 C13 C15 C26 1.4(5) . . . . ?
C10 C9 C16 C15 -3.3(5) . . . . ?
C8 C9 C16 C15 173.9(3) . . . . ?
C10 C9 C16 C17 178.1(3) . . . . ?
C8 C9 C16 C17 -4.7(5) . . . . ?
C13 C15 C16 C9 2.3(5) . . . . ?
C26 C15 C16 C9 -176.4(3) . . . . ?
C13 C15 C16 C17 -179.2(3) . . . . ?
C26 C15 C16 C17 2.2(5) . . . . ?
C19 O2 C18 C12 178.2(4) . . . . ?
C13 C12 C18 O2 90.2(4) . . . . ?
C10 C12 C18 O2 -88.4(4) . . . . ?
C18 O2 C19 C24 -178.5(4) . . . . ?
C18 O2 C19 C20 1.3(6) . . . . ?
O2 C19 C20 C21 179.4(4) . . . . ?
C24 C19 C20 C21 -0.8(7) . . . . ?
C19 C20 C21 C22 1.6(8) . . . . ?
C20 C21 C22 C23 -2.0(8) . . . . ?
C20 C21 C22 C25B -170.5(7) . . . . ?
C20 C21 C22 C25A 168.6(7) . . . . ?
C21 C22 C23 C24 1.7(8) . . . . ?
C25B C22 C23 C24 171.4(7) . . . . ?
C25A C22 C23 C24 -167.5(7) . . . . ?
C22 C23 C24 C19 -1.0(8) . . . . ?
O2 C19 C24 C23 -179.6(5) . . . . ?
C20 C19 C24 C23 0.5(7) . . . . ?
C27 O3 C26 C15 -154.3(4) . . . . ?
C13 C15 C26 O3 -99.5(4) . . . . ?
C16 C15 C26 O3 79.2(5) . . . . ?
C26 O3 C27 C28 -4.7(7) . . . . ?
C26 O3 C27 C32A 164.4(8) . . . . ?
C26 O3 C27 C32B -172.3(8) . . . . ?
O3 C27 C32A C31A 179.4(10) . . . . ?
C28 C27 C32A C31A -10.2(15) . . . . ?
C27 C32A C31A C30A 4(3) . . . . ?
C32A C31A C30A C29 5(5) . . . . ?
C32A C31A C30A C33A 174.8(16) . . . . ?
C31A C30A C29 C28 -6(5) . . . . ?
C33A C30A C29 C28 -176.2(13) . . . . ?
O3 C27 C28 C29 179.2(5) . . . . ?
C32A C27 C28 C29 9.1(10) . . . . ?
C32B C27 C28 C29 -15.7(12) . . . . ?
C30A C29 C28 C27 -2(2) . . . . ?
C30B C29 C28 C27 1.5(15) . . . . ?
N3B C33B C30B C29 30(11) . . . . ?
N3B C33B C30B C31B -164(8) . . . . ?
C28 C29 C30B C33B 174(3) . . . . ?
C28 C29 C30B C31B 8(2) . . . . ?
C32B C31B C30B C33B -174.7(18) . . . . ?
C32B C31B C30B C29 -6(3) . . . . ?
C30B C31B C32B C27 -5(2) . . . . ?
O3 C27 C32B C31B -175.7(11) . . . . ?
C28 C27 C32B C31B 17.1(17) . . . . ?
