#------------------------------------------------------------------------------
#$Date: 2022-01-13 00:55:14 +0200 (Thu, 13 Jan 2022) $
#$Revision: 272007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129545.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_7129545
loop_
_publ_author_name
'Ni, Dan'
'Song, Longlong'
'Zhao, Yun'
'Liu, Shunying'
_publ_section_title
;
 One-pot Synthesis of Multi-substituted Conjugated Dienones by Trapping
 Allene Carbocation with Active Ylides
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06405C
_journal_year                    2022
_chemical_formula_sum            'C34 H33 F N2 O3'
_chemical_formula_weight         536.62
_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-2013
_audit_update_record
;
2021-02-22 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.5640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3167(8)
_cell_length_b                   11.1475(5)
_cell_length_c                   13.7918(6)
_cell_measurement_reflns_used    5044
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.172
_cell_measurement_theta_min      4.814
_cell_volume                     2943.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(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  0.0601
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28037
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_min         2.410
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0099(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0516
_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)+(0.0444P)²+0.7401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3286
_reflns_number_total             5479
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06405c2.cif
_cod_data_source_block           d8v20318
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129545
_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   0.985
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
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
F1 F 0.01734(9) 0.92472(17) 0.70829(13) 0.1114(6) Uani 1 1 d . . . . .
O1 O 0.20793(7) 0.75107(12) 0.43097(11) 0.0569(4) Uani 1 1 d . . . . .
O2 O 0.19123(10) 1.04288(15) 0.42179(14) 0.0831(6) Uani 1 1 d . . . . .
O3 O 0.07677(9) 1.16348(16) -0.05785(13) 0.0826(5) Uani 1 1 d . . . . .
N1 N 0.31989(13) 0.23828(19) 0.3823(2) 0.0958(8) Uani 1 1 d . . . . .
N2 N 0.48750(13) 0.9899(3) 0.7360(2) 0.1063(9) Uani 1 1 d . . . . .
C1 C 0.10197(11) 0.8302(2) 0.53057(17) 0.0613(6) Uani 1 1 d . . . . .
H1 H 0.1108 0.7601 0.5005 0.074 Uiso 1 1 calc R U . . .
C2 C 0.06621(12) 0.8244(2) 0.60008(18) 0.0697(7) Uani 1 1 d . . . . .
H2 H 0.0516 0.7514 0.6183 0.084 Uiso 1 1 calc R U . . .
C3 C 0.05328(13) 0.9293(3) 0.64065(18) 0.0726(7) Uani 1 1 d . . . . .
C4 C 0.07369(13) 1.0383(3) 0.61698(18) 0.0735(7) Uani 1 1 d . . . . .
H4 H 0.0631 1.1081 0.6457 0.088 Uiso 1 1 calc R U . . .
C5 C 0.11039(12) 1.0429(2) 0.54955(17) 0.0642(6) Uani 1 1 d . . . . .
H5 H 0.1257 1.1164 0.5335 0.077 Uiso 1 1 calc R U . . .
C6 C 0.12476(11) 0.9390(2) 0.50523(16) 0.0531(5) Uani 1 1 d . . . . .
C7 C 0.16264(12) 0.9500(2) 0.43020(17) 0.0561(6) Uani 1 1 d . . . . .
C8 C 0.16555(11) 0.84079(19) 0.36428(16) 0.0530(5) Uani 1 1 d . . . . .
H8 H 0.1183 0.8095 0.3305 0.064 Uiso 1 1 calc R U . . .
C9 C 0.19989(11) 0.86563(18) 0.28508(16) 0.0515(5) Uani 1 1 d . . . . .
C10 C 0.26124(12) 0.81076(18) 0.31483(17) 0.0552(6) Uani 1 1 d . . . . .
H10 H 0.2923 0.8138 0.2784 0.066 Uiso 1 1 calc R U . . .
C11 C 0.27521(11) 0.74275(19) 0.41413(16) 0.0522(5) Uani 1 1 d . . . . .
C12 C 0.28943(11) 0.60985(19) 0.40529(17) 0.0519(5) Uani 1 1 d . . . . .
C13 C 0.33314(13) 0.5450(2) 0.48640(19) 0.0664(7) Uani 1 1 d . . . . .
H13 H 0.3569 0.5846 0.5475 0.080 Uiso 1 1 calc R U . . .
C14 C 0.34285(14) 0.4227(2) 0.4798(2) 0.0745(7) Uani 1 1 d . . . . .
H14 H 0.3722 0.3820 0.5368 0.089 Uiso 1 1 calc R U . . .
C15 C 0.30962(13) 0.3598(2) 0.3901(2) 0.0687(7) Uani 1 1 d . . . . .
C16 C 0.26533(13) 0.4248(2) 0.3077(2) 0.0689(7) Uani 1 1 d . . . . .
H16 H 0.2421 0.3856 0.2462 0.083 Uiso 1 1 calc R U . . .
C17 C 0.25538(12) 0.5471(2) 0.31604(18) 0.0616(6) Uani 1 1 d . . . . .
H17 H 0.2250 0.5879 0.2601 0.074 Uiso 1 1 calc R U . . .
C18 C 0.35440(19) 0.1694(3) 0.4731(3) 0.1216(12) Uani 1 1 d . . . . .
H18A H 0.4020 0.1955 0.5023 0.182 Uiso 1 1 calc R U . . .
H18B H 0.3533 0.0860 0.4554 0.182 Uiso 1 1 calc R U . . .
H18C H 0.3309 0.1808 0.5223 0.182 Uiso 1 1 calc R U . . .
C19 C 0.28484(18) 0.1761(3) 0.2883(3) 0.1105(11) Uani 1 1 d . . . . .
H19A H 0.2352 0.1845 0.2716 0.166 Uiso 1 1 calc R U . . .
H19B H 0.2971 0.0926 0.2963 0.166 Uiso 1 1 calc R U . . .
H19C H 0.2987 0.2095 0.2338 0.166 Uiso 1 1 calc R U . . .
C20 C 0.33172(11) 0.80410(18) 0.50196(17) 0.0538(6) Uani 1 1 d . . . . .
C21 C 0.31984(12) 0.8454(2) 0.58874(18) 0.0652(6) Uani 1 1 d . . . . .
H21 H 0.2763 0.8332 0.5954 0.078 Uiso 1 1 calc R U . . .
C22 C 0.37084(14) 0.9045(2) 0.6660(2) 0.0768(7) Uani 1 1 d . . . . .
H22 H 0.3610 0.9303 0.7238 0.092 Uiso 1 1 calc R U . . .
C23 C 0.43660(14) 0.9264(2) 0.6596(2) 0.0734(7) Uani 1 1 d . . . . .
C24 C 0.44916(13) 0.8811(2) 0.5734(2) 0.0749(7) Uani 1 1 d . . . . .
H24 H 0.4930 0.8913 0.5670 0.090 Uiso 1 1 calc R U . . .
C25 C 0.39805(13) 0.8214(2) 0.49750(19) 0.0659(6) Uani 1 1 d . . . . .
H25 H 0.4084 0.7917 0.4413 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4695(2) 1.0431(4) 0.8185(3) 0.1649(19) Uani 1 1 d . . . . .
H26A H 0.4322 1.0997 0.7908 0.247 Uiso 1 1 calc R U . . .
H26B H 0.5095 1.0837 0.8644 0.247 Uiso 1 1 calc R U . . .
H26C H 0.4546 0.9817 0.8553 0.247 Uiso 1 1 calc R U . . .
C27 C 0.5472(2) 1.0308(5) 0.7197(3) 0.189(2) Uani 1 1 d . . . . .
H27A H 0.5794 0.9655 0.7277 0.284 Uiso 1 1 calc R U . . .
H27B H 0.5685 1.0924 0.7688 0.284 Uiso 1 1 calc R U . . .
H27C H 0.5352 1.0628 0.6514 0.284 Uiso 1 1 calc R U . . .
C28 C 0.16766(11) 0.94066(18) 0.19405(16) 0.0526(5) Uani 1 1 d . . . . .
C29 C 0.19822(12) 0.9540(2) 0.11865(17) 0.0614(6) Uani 1 1 d . . . . .
H29 H 0.2392 0.9125 0.1253 0.074 Uiso 1 1 calc R U . . .
C30 C 0.16981(13) 1.0269(2) 0.03405(18) 0.0645(6) Uani 1 1 d . . . . .
H30 H 0.1917 1.0348 -0.0150 0.077 Uiso 1 1 calc R U . . .
C31 C 0.10894(12) 1.0878(2) 0.02274(18) 0.0618(6) Uani 1 1 d . . . . .
C32 C 0.07603(13) 1.0737(2) 0.09470(19) 0.0705(7) Uani 1 1 d . . . . .
H32 H 0.0341 1.1131 0.0862 0.085 Uiso 1 1 calc R U . . .
C33 C 0.10523(12) 1.0013(2) 0.17914(19) 0.0656(6) Uani 1 1 d . . . . .
H33 H 0.0826 0.9927 0.2273 0.079 Uiso 1 1 calc R U . . .
C34 C 0.11074(17) 1.1845(3) -0.1305(2) 0.0934(9) Uani 1 1 d . . . . .
H34A H 0.0837 1.2397 -0.1817 0.140 Uiso 1 1 calc R U . . .
H34B H 0.1154 1.1101 -0.1628 0.140 Uiso 1 1 calc R U . . .
H34C H 0.1562 1.2177 -0.0963 0.140 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'
F F 0.0171 0.0103 '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
C8 O1 C11 109.52(14) . . ?
C31 O3 C34 117.52(19) . . ?
C15 N1 C19 120.2(3) . . ?
C15 N1 C18 119.9(3) . . ?
C19 N1 C18 118.7(2) . . ?
C27 N2 C23 120.8(3) . . ?
C27 N2 C26 117.6(3) . . ?
C23 N2 C26 119.1(3) . . ?
C6 C1 C2 120.9(2) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C3 C2 123.6(2) . . ?
C4 C3 F1 118.3(2) . . ?
C2 C3 F1 118.0(3) . . ?
C3 C4 C5 118.3(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.9(2) . . ?
C1 C6 C7 122.84(19) . . ?
C5 C6 C7 118.3(2) . . ?
O2 C7 C6 120.9(2) . . ?
O2 C7 C8 120.47(19) . . ?
C6 C7 C8 118.67(19) . . ?
O1 C8 C9 105.61(16) . . ?
O1 C8 C7 107.91(17) . . ?
C9 C8 C7 113.82(17) . . ?
O1 C8 H8 109.8 . . ?
C9 C8 H8 109.8 . . ?
C7 C8 H8 109.8 . . ?
C10 C9 C28 129.23(19) . . ?
C10 C9 C8 107.87(19) . . ?
C28 C9 C8 122.88(19) . . ?
C9 C10 C11 112.67(19) . . ?
C9 C10 H10 123.7 . . ?
C11 C10 H10 123.7 . . ?
O1 C11 C10 102.16(16) . . ?
O1 C11 C12 106.66(16) . . ?
C10 C11 C12 113.57(17) . . ?
O1 C11 C20 109.90(16) . . ?
C10 C11 C20 111.05(17) . . ?
C12 C11 C20 112.82(18) . . ?
C13 C12 C17 116.9(2) . . ?
C13 C12 C11 122.2(2) . . ?
C17 C12 C11 120.8(2) . . ?
C12 C13 C14 122.0(2) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 121.3(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
N1 C15 C14 121.7(3) . . ?
N1 C15 C16 121.3(3) . . ?
C14 C15 C16 117.0(2) . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C12 C17 C16 121.8(2) . . ?
C12 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 116.7(2) . . ?
C21 C20 C11 122.43(19) . . ?
C25 C20 C11 120.88(19) . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 121.6(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 116.5(2) . . ?
C22 C23 N2 121.7(2) . . ?
C24 C23 N2 121.8(2) . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C20 122.2(2) . . ?
C24 C25 H25 118.9 . . ?
C20 C25 H25 118.9 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 116.9(2) . . ?
C29 C28 C9 121.28(19) . . ?
C33 C28 C9 121.82(19) . . ?
C30 C29 C28 122.1(2) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C31 C30 C29 119.5(2) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
O3 C31 C30 124.2(2) . . ?
O3 C31 C32 116.0(2) . . ?
C30 C31 C32 119.8(2) . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 121.5(2) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
F1 C3 1.365(3) . ?
O1 C8 1.434(2) . ?
O1 C11 1.464(2) . ?
O2 C7 1.212(2) . ?
O3 C31 1.374(3) . ?
O3 C34 1.413(3) . ?
N1 C15 1.380(3) . ?
N1 C19 1.432(4) . ?
N1 C18 1.436(4) . ?
N2 C27 1.383(4) . ?
N2 C23 1.397(3) . ?
N2 C26 1.435(4) . ?
C1 C6 1.384(3) . ?
C1 C2 1.385(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.360(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(4) . ?
C4 C5 1.374(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.487(3) . ?
C7 C8 1.532(3) . ?
C8 C9 1.506(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.324(3) . ?
C9 C28 1.468(3) . ?
C10 C11 1.507(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.522(3) . ?
C11 C20 1.524(3) . ?
C12 C13 1.377(3) . ?
C12 C17 1.383(3) . ?
C13 C14 1.385(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.377(3) . ?
C20 C25 1.383(3) . ?
C21 C22 1.380(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(3) . ?
C24 C25 1.374(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.386(3) . ?
C28 C33 1.390(3) . ?
C29 C30 1.380(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(3) . ?
C32 C33 1.378(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
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
C2 H2 O3 0.93 2.65 3.296(3) 127.6 2_545
C2 H2 O3 0.93 2.65 3.296(3) 127.6 2_545
C2 H2 O3 0.93 2.65 3.296(3) 127.6 2_545
C2 H2 O3 0.93 2.65 3.296(3) 127.6 2_545
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
C6 C1 C2 C3 1.2(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 F1 179.2(2) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
F1 C3 C4 C5 179.5(2) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C1 C6 C7 -179.3(2) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 C7 178.0(2) . . . . ?
C1 C6 C7 O2 -168.4(2) . . . . ?
C5 C6 C7 O2 13.2(3) . . . . ?
C1 C6 C7 C8 11.0(3) . . . . ?
C5 C6 C7 C8 -167.5(2) . . . . ?
C11 O1 C8 C9 14.9(2) . . . . ?
C11 O1 C8 C7 -107.21(18) . . . . ?
O2 C7 C8 O1 111.3(2) . . . . ?
C6 C7 C8 O1 -68.1(2) . . . . ?
O2 C7 C8 C9 -5.6(3) . . . . ?
C6 C7 C8 C9 175.05(19) . . . . ?
O1 C8 C9 C10 -9.5(2) . . . . ?
C7 C8 C9 C10 108.7(2) . . . . ?
O1 C8 C9 C28 171.53(18) . . . . ?
C7 C8 C9 C28 -70.3(3) . . . . ?
C28 C9 C10 C11 179.6(2) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C8 O1 C11 C10 -14.0(2) . . . . ?
C8 O1 C11 C12 -133.44(17) . . . . ?
C8 O1 C11 C20 103.96(19) . . . . ?
C9 C10 C11 O1 8.1(2) . . . . ?
C9 C10 C11 C12 122.5(2) . . . . ?
C9 C10 C11 C20 -109.0(2) . . . . ?
O1 C11 C12 C13 -99.5(2) . . . . ?
C10 C11 C12 C13 148.8(2) . . . . ?
C20 C11 C12 C13 21.3(3) . . . . ?
O1 C11 C12 C17 76.7(2) . . . . ?
C10 C11 C12 C17 -35.0(3) . . . . ?
C20 C11 C12 C17 -162.50(19) . . . . ?
C17 C12 C13 C14 -0.1(3) . . . . ?
C11 C12 C13 C14 176.3(2) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C19 N1 C15 C14 -179.8(3) . . . . ?
C18 N1 C15 C14 12.4(4) . . . . ?
C19 N1 C15 C16 0.0(4) . . . . ?
C18 N1 C15 C16 -167.8(3) . . . . ?
C13 C14 C15 N1 178.9(2) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
N1 C15 C16 C17 -179.8(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C13 C12 C17 C16 -0.8(3) . . . . ?
C11 C12 C17 C16 -177.3(2) . . . . ?
C15 C16 C17 C12 0.9(4) . . . . ?
O1 C11 C20 C21 7.8(3) . . . . ?
C10 C11 C20 C21 120.1(2) . . . . ?
C12 C11 C20 C21 -111.1(2) . . . . ?
O1 C11 C20 C25 -171.91(19) . . . . ?
C10 C11 C20 C25 -59.6(3) . . . . ?
C12 C11 C20 C25 69.2(3) . . . . ?
C25 C20 C21 C22 2.0(4) . . . . ?
C11 C20 C21 C22 -177.7(2) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C21 C22 C23 C24 -2.7(4) . . . . ?
C21 C22 C23 N2 177.7(3) . . . . ?
C27 N2 C23 C22 -167.5(4) . . . . ?
C26 N2 C23 C22 -5.7(5) . . . . ?
C27 N2 C23 C24 12.9(5) . . . . ?
C26 N2 C23 C24 174.7(3) . . . . ?
C22 C23 C24 C25 2.1(4) . . . . ?
N2 C23 C24 C25 -178.3(3) . . . . ?
C23 C24 C25 C20 0.6(4) . . . . ?
C21 C20 C25 C24 -2.6(4) . . . . ?
C11 C20 C25 C24 177.1(2) . . . . ?
C10 C9 C28 C29 6.4(4) . . . . ?
C8 C9 C28 C29 -174.9(2) . . . . ?
C10 C9 C28 C33 -173.8(2) . . . . ?
C8 C9 C28 C33 4.9(3) . . . . ?
C33 C28 C29 C30 2.1(3) . . . . ?
C9 C28 C29 C30 -178.0(2) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C34 O3 C31 C30 -3.5(4) . . . . ?
C34 O3 C31 C32 177.1(2) . . . . ?
C29 C30 C31 O3 179.3(2) . . . . ?
C29 C30 C31 C32 -1.3(4) . . . . ?
O3 C31 C32 C33 -178.8(2) . . . . ?
C30 C31 C32 C33 1.8(4) . . . . ?
C31 C32 C33 C28 -0.3(4) . . . . ?
C29 C28 C33 C32 -1.6(3) . . . . ?
C9 C28 C33 C32 178.5(2) . . . . ?
