#------------------------------------------------------------------------------
#$Date: 2025-10-28 15:54:34 +0200 (Tue, 28 Oct 2025) $
#$Revision: 303069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/11/7251147.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_7251147
loop_
_publ_author_name
'Dietl, Martin C.'
'Hüßler, Christopher'
'Scherr, Matthias'
'Frederiksen, Zoé M.'
'Graf, Jürgen'
'Rominger, Frank'
'Rudolph, Matthias'
'Caligiuri, Isabella'
'Tripodi, Laura'
'Rizzolio, Flavio'
'Scattolin, Thomas'
'Hashmi, A. Stephen K.'
_publ_section_title
;
 Synthesis of azulenyl-substituted gold(i)-carbene complexes and
 investigation of their anticancer activity
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              41260
_journal_page_last               41269
_journal_paper_doi               10.1039/D5RA07020A
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C33 H26 Cl6 F N O3'
_chemical_formula_weight         716.25
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-07 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.2397(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.3655(7)
_cell_length_b                   9.5263(3)
_cell_length_c                   30.8642(10)
_cell_measurement_reflns_used    3563
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      2.33
_cell_volume                     6524.8(4)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32400
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.734
_diffrn_reflns_theta_max         22.734
_diffrn_reflns_theta_min         1.389
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.9569
_exptl_absorpt_correction_T_min  0.8990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       plank
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0803
_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)+(0.1145P)²+49.4481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2853
_reflns_number_total             4405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra07020a2.cif
_cod_data_source_block           mad3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7251147
_shelx_shelxl_version_number     2019/3
_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   0.945
_shelx_estimated_absorpt_t_max   0.989
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
C1 C 0.4069(3) 0.4881(6) 0.60637(19) 0.0269(14) Uani 1 1 d . . . . .
C2 C 0.3933(3) 0.5102(6) 0.55911(19) 0.0258(14) Uani 1 1 d . . . . .
C3 C 0.3635(3) 0.6409(6) 0.54816(19) 0.0252(14) Uani 1 1 d . . . . .
C4 C 0.3452(3) 0.7050(6) 0.5058(2) 0.0286(14) Uani 1 1 d . . . . .
H4 H 0.351436 0.650584 0.481864 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3193(3) 0.8363(6) 0.4924(2) 0.0286(14) Uani 1 1 d . . . . .
H5 H 0.312778 0.860846 0.461412 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3017(3) 0.9358(6) 0.5187(2) 0.0277(14) Uani 1 1 d . . . . .
C7 C 0.3059(3) 0.9283(6) 0.5652(2) 0.0310(15) Uani 1 1 d . . . . .
H7 H 0.289221 1.005683 0.576522 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3309(3) 0.8247(6) 0.5968(2) 0.0268(14) Uani 1 1 d . . . . .
H8 H 0.329020 0.842048 0.626604 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3583(3) 0.6990(6) 0.59168(19) 0.0252(14) Uani 1 1 d . . . . .
C10 C 0.3855(3) 0.6015(6) 0.6262(2) 0.0261(14) Uani 1 1 d . . . . .
C11 C 0.4378(3) 0.3631(6) 0.6318(2) 0.0266(14) Uani 1 1 d . . . . .
C12 C 0.4183(3) 0.2284(6) 0.6174(2) 0.0316(15) Uani 1 1 d . . . . .
H12 H 0.385736 0.215774 0.590035 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4457(3) 0.1124(6) 0.6422(2) 0.0374(16) Uani 1 1 d . . . . .
H13 H 0.431744 0.020104 0.632925 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4936(3) 0.1349(7) 0.6808(2) 0.0409(17) Uani 1 1 d . . . . .
C15 C 0.5146(3) 0.2640(7) 0.6966(2) 0.0480(19) Uani 1 1 d . . . . .
H15 H 0.547682 0.275504 0.723687 0.058 Uiso 1 1 calc R U . . .
C16 C 0.4856(3) 0.3782(7) 0.6715(2) 0.0376(17) Uani 1 1 d . . . . .
H16 H 0.499081 0.470009 0.681771 0.045 Uiso 1 1 calc R U . . .
F18 F 0.5207(2) 0.0186(4) 0.70504(15) 0.0727(15) Uani 1 1 d . . . . .
C21 C 0.4118(3) 0.4174(6) 0.52728(19) 0.0251(14) Uani 1 1 d . . . . .
C22 C 0.3704(3) 0.3639(7) 0.4878(2) 0.0314(15) Uani 1 1 d . . . . .
H22 H 0.329435 0.392206 0.479723 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3882(3) 0.2701(7) 0.4603(2) 0.0344(16) Uani 1 1 d . . . . .
H23 H 0.359198 0.233920 0.433694 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4479(3) 0.2285(6) 0.4711(2) 0.0320(15) Uani 1 1 d . . . . .
C25 C 0.4899(3) 0.2836(6) 0.5093(2) 0.0328(15) Uani 1 1 d . . . . .
H25 H 0.531055 0.257616 0.516693 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4719(3) 0.3766(6) 0.5369(2) 0.0354(16) Uani 1 1 d . . . . .
H26 H 0.501205 0.413925 0.563054 0.042 Uiso 1 1 calc R U . . .
O28 O 0.4602(2) 0.1304(5) 0.44293(15) 0.0432(12) Uani 1 1 d . . . . .
C28 C 0.5213(3) 0.0902(8) 0.4511(3) 0.058(2) Uani 1 1 d . . . . .
H28A H 0.523035 0.009507 0.431888 0.087 Uiso 1 1 calc R U . . .
H28B H 0.539157 0.064532 0.483308 0.087 Uiso 1 1 calc R U . . .
H28C H 0.543746 0.168780 0.443870 0.087 Uiso 1 1 calc R U . . .
C31 C 0.3873(3) 0.6098(6) 0.67458(19) 0.0265(14) Uani 1 1 d . . . . .
C32 C 0.4129(3) 0.7226(6) 0.7023(2) 0.0319(15) Uani 1 1 d . . . . .
H32 H 0.428493 0.799075 0.689773 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4161(3) 0.7262(7) 0.7481(2) 0.0365(16) Uani 1 1 d . . . . .
H33 H 0.434320 0.803782 0.766685 0.044 Uiso 1 1 calc R U . . .
C34 C 0.3928(3) 0.6167(7) 0.7664(2) 0.0336(16) Uani 1 1 d . . . . .
C35 C 0.3664(3) 0.5036(7) 0.7391(2) 0.0367(16) Uani 1 1 d . . . . .
H35 H 0.350115 0.428136 0.751612 0.044 Uiso 1 1 calc R U . . .
C36 C 0.3638(3) 0.5006(6) 0.6938(2) 0.0317(15) Uani 1 1 d . . . . .
H36 H 0.345736 0.422616 0.675429 0.038 Uiso 1 1 calc R U . . .
O38 O 0.3935(2) 0.6071(5) 0.81088(14) 0.0466(13) Uani 1 1 d . . . . .
C38 C 0.4240(4) 0.7153(9) 0.8418(3) 0.067(2) Uani 1 1 d . . . . .
H38A H 0.421701 0.695004 0.872334 0.100 Uiso 1 1 calc R U . . .
H38B H 0.404729 0.805901 0.831326 0.100 Uiso 1 1 calc R U . . .
H38C H 0.466271 0.718909 0.842806 0.100 Uiso 1 1 calc R U . . .
N6 N 0.2766(2) 1.0640(5) 0.49824(16) 0.0288(12) Uani 1 1 d . . . . .
H6 H 0.280090 1.135091 0.517094 0.035 Uiso 1 1 calc R U . . .
C41 C 0.2484(3) 1.0923(7) 0.4543(2) 0.0328(15) Uani 1 1 d . . . . .
H41 H 0.243627 1.018455 0.432732 0.039 Uiso 1 1 calc R U . . .
O41 O 0.22853(19) 1.2073(4) 0.44044(14) 0.0349(11) Uani 1 1 d . . . . .
C51 C 0.3433(4) -0.2298(12) 0.3561(3) 0.085(3) Uani 1 1 d . . . . .
H51 H 0.352129 -0.243880 0.326709 0.102 Uiso 1 1 calc R U . . .
Cl1 Cl 0.38895(12) -0.0985(3) 0.38785(9) 0.0932(9) Uani 1 1 d . . . . .
Cl2 Cl 0.26788(13) -0.1788(5) 0.34538(11) 0.1282(13) Uani 1 1 d . . . . .
Cl3 Cl 0.35537(15) -0.3887(3) 0.38798(11) 0.1069(10) Uani 1 1 d . . . . .
C52 C 0.2461(4) 1.3640(10) 0.3014(3) 0.072(3) Uani 1 1 d . . . . .
H52 H 0.277757 1.437726 0.305271 0.086 Uiso 1 1 calc R U . . .
Cl4 Cl 0.24247(11) 1.3136(3) 0.35506(7) 0.0752(7) Uani 1 1 d . . . . .
Cl5 Cl 0.17663(16) 1.4301(4) 0.26812(12) 0.1287(13) Uani 1 1 d . . . . .
Cl6 Cl 0.26435(13) 1.2172(3) 0.27403(10) 0.1040(11) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C2 C1 C10 109.8(5) . . ?
C2 C1 C11 125.7(5) . . ?
C10 C1 C11 124.4(5) . . ?
C1 C2 C3 108.3(5) . . ?
C1 C2 C21 125.3(5) . . ?
C3 C2 C21 126.2(5) . . ?
C4 C3 C2 126.7(5) . . ?
C4 C3 C9 126.8(5) . . ?
C2 C3 C9 106.5(5) . . ?
C3 C4 C5 130.7(6) . . ?
C3 C4 H4 114.7 . . ?
C5 C4 H4 114.7 . . ?
C6 C5 C4 128.3(6) . . ?
C6 C5 H5 115.9 . . ?
C4 C5 H5 115.9 . . ?
C5 C6 C7 128.3(5) . . ?
C5 C6 N6 119.1(5) . . ?
C7 C6 N6 112.6(5) . . ?
C8 C7 C6 129.3(6) . . ?
C8 C7 H7 115.3 . . ?
C6 C7 H7 115.3 . . ?
C7 C8 C9 130.1(6) . . ?
C7 C8 H8 114.9 . . ?
C9 C8 H8 114.9 . . ?
C8 C9 C10 126.7(5) . . ?
C8 C9 C3 126.2(5) . . ?
C10 C9 C3 107.0(5) . . ?
C9 C10 C1 108.4(5) . . ?
C9 C10 C31 126.3(5) . . ?
C1 C10 C31 125.2(5) . . ?
C16 C11 C12 118.3(5) . . ?
C16 C11 C1 120.6(5) . . ?
C12 C11 C1 121.0(5) . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 117.8(6) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C15 C14 C13 124.0(6) . . ?
C15 C14 F18 118.7(6) . . ?
C13 C14 F18 117.3(6) . . ?
C14 C15 C16 116.9(6) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
C11 C16 C15 122.2(6) . . ?
C11 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C22 C21 C26 117.4(5) . . ?
C22 C21 C2 122.0(5) . . ?
C26 C21 C2 120.6(5) . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.6(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
O28 C24 C25 124.7(6) . . ?
O28 C24 C23 116.0(5) . . ?
C25 C24 C23 119.2(6) . . ?
C24 C25 C26 119.9(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.8(6) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C24 O28 C28 118.0(5) . . ?
O28 C28 H28A 109.5 . . ?
O28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O28 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 C36 117.8(5) . . ?
C32 C31 C10 122.2(5) . . ?
C36 C31 C10 119.9(5) . . ?
C31 C32 C33 121.4(6) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 119.7(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
O38 C34 C33 125.4(6) . . ?
O38 C34 C35 114.8(6) . . ?
C33 C34 C35 119.8(6) . . ?
C36 C35 C34 120.1(6) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 121.2(6) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C34 O38 C38 117.7(6) . . ?
O38 C38 H38A 109.5 . . ?
O38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O38 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 N6 C6 129.0(5) . . ?
C41 N6 H6 115.5 . . ?
C6 N6 H6 115.5 . . ?
O41 C41 N6 123.4(6) . . ?
O41 C41 H41 118.3 . . ?
N6 C41 H41 118.3 . . ?
Cl1 C51 Cl2 108.1(6) . . ?
Cl1 C51 Cl3 109.8(5) . . ?
Cl2 C51 Cl3 108.3(5) . . ?
Cl1 C51 H51 110.2 . . ?
Cl2 C51 H51 110.2 . . ?
Cl3 C51 H51 110.2 . . ?
Cl5 C52 Cl4 110.2(5) . . ?
Cl5 C52 Cl6 109.0(5) . . ?
Cl4 C52 Cl6 109.1(5) . . ?
Cl5 C52 H52 109.5 . . ?
Cl4 C52 H52 109.5 . . ?
Cl6 C52 H52 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
C1 C2 1.408(8) . ?
C1 C10 1.408(8) . ?
C1 C11 1.484(8) . ?
C2 C3 1.415(8) . ?
C2 C21 1.484(8) . ?
C3 C4 1.384(8) . ?
C3 C9 1.492(8) . ?
C4 C5 1.395(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(8) . ?
C6 N6 1.415(7) . ?
C7 C8 1.380(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(8) . ?
C10 C31 1.483(8) . ?
C11 C16 1.382(8) . ?
C11 C12 1.388(8) . ?
C12 C13 1.383(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.358(10) . ?
C14 F18 1.375(7) . ?
C15 C16 1.384(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.393(8) . ?
C21 C26 1.395(9) . ?
C22 C23 1.384(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(9) . ?
C23 H23 0.9500 . ?
C24 O28 1.366(7) . ?
C24 C25 1.381(9) . ?
C25 C26 1.381(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O28 C28 1.422(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.387(8) . ?
C31 C36 1.392(8) . ?
C32 C33 1.393(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(9) . ?
C33 H33 0.9500 . ?
C34 O38 1.370(7) . ?
C34 C35 1.388(9) . ?
C35 C36 1.381(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O38 C38 1.433(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N6 C41 1.337(8) . ?
N6 H6 0.8800 . ?
C41 O41 1.215(7) . ?
C41 H41 0.9500 . ?
C51 Cl1 1.734(10) . ?
C51 Cl2 1.757(10) . ?
C51 Cl3 1.779(11) . ?
C51 H51 1.0000 . ?
C52 Cl5 1.744(10) . ?
C52 Cl4 1.751(9) . ?
C52 Cl6 1.755(10) . ?
C52 H52 1.0000 . ?
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
C10 C1 C2 C3 1.0(7) . . . . ?
C11 C1 C2 C3 179.6(6) . . . . ?
C10 C1 C2 C21 176.2(5) . . . . ?
C11 C1 C2 C21 -5.3(9) . . . . ?
C1 C2 C3 C4 176.4(6) . . . . ?
C21 C2 C3 C4 1.3(10) . . . . ?
C1 C2 C3 C9 -0.9(6) . . . . ?
C21 C2 C3 C9 -176.1(5) . . . . ?
C2 C3 C4 C5 -175.5(6) . . . . ?
C9 C3 C4 C5 1.4(10) . . . . ?
C3 C4 C5 C6 -3.9(11) . . . . ?
C4 C5 C6 C7 0.1(11) . . . . ?
C4 C5 C6 N6 179.3(6) . . . . ?
C5 C6 C7 C8 3.4(11) . . . . ?
N6 C6 C7 C8 -175.8(6) . . . . ?
C6 C7 C8 C9 -0.5(11) . . . . ?
C7 C8 C9 C10 176.6(6) . . . . ?
C7 C8 C9 C3 -4.5(10) . . . . ?
C4 C3 C9 C8 4.1(10) . . . . ?
C2 C3 C9 C8 -178.6(6) . . . . ?
C4 C3 C9 C10 -176.8(6) . . . . ?
C2 C3 C9 C10 0.5(6) . . . . ?
C8 C9 C10 C1 179.2(6) . . . . ?
C3 C9 C10 C1 0.1(6) . . . . ?
C8 C9 C10 C31 3.7(10) . . . . ?
C3 C9 C10 C31 -175.4(5) . . . . ?
C2 C1 C10 C9 -0.7(7) . . . . ?
C11 C1 C10 C9 -179.2(5) . . . . ?
C2 C1 C10 C31 174.8(5) . . . . ?
C11 C1 C10 C31 -3.7(9) . . . . ?
C2 C1 C11 C16 131.4(7) . . . . ?
C10 C1 C11 C16 -50.3(9) . . . . ?
C2 C1 C11 C12 -50.7(9) . . . . ?
C10 C1 C11 C12 127.7(7) . . . . ?
C16 C11 C12 C13 0.7(9) . . . . ?
C1 C11 C12 C13 -177.3(6) . . . . ?
C11 C12 C13 C14 -1.8(10) . . . . ?
C12 C13 C14 C15 1.8(11) . . . . ?
C12 C13 C14 F18 -179.5(6) . . . . ?
C13 C14 C15 C16 -0.7(12) . . . . ?
F18 C14 C15 C16 -179.4(7) . . . . ?
C12 C11 C16 C15 0.5(10) . . . . ?
C1 C11 C16 C15 178.5(7) . . . . ?
C14 C15 C16 C11 -0.5(11) . . . . ?
C1 C2 C21 C22 126.8(7) . . . . ?
C3 C2 C21 C22 -58.8(8) . . . . ?
C1 C2 C21 C26 -51.0(8) . . . . ?
C3 C2 C21 C26 123.3(7) . . . . ?
C26 C21 C22 C23 2.3(9) . . . . ?
C2 C21 C22 C23 -175.6(6) . . . . ?
C21 C22 C23 C24 -0.8(9) . . . . ?
C22 C23 C24 O28 176.9(6) . . . . ?
C22 C23 C24 C25 -1.2(9) . . . . ?
O28 C24 C25 C26 -176.4(6) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C24 C25 C26 C21 0.1(9) . . . . ?
C22 C21 C26 C25 -1.9(9) . . . . ?
C2 C21 C26 C25 176.0(6) . . . . ?
C25 C24 O28 C28 -5.5(9) . . . . ?
C23 C24 O28 C28 176.6(6) . . . . ?
C9 C10 C31 C32 -58.7(8) . . . . ?
C1 C10 C31 C32 126.5(7) . . . . ?
C9 C10 C31 C36 122.6(7) . . . . ?
C1 C10 C31 C36 -52.1(8) . . . . ?
C36 C31 C32 C33 1.1(9) . . . . ?
C10 C31 C32 C33 -177.6(6) . . . . ?
C31 C32 C33 C34 -0.9(9) . . . . ?
C32 C33 C34 O38 179.6(6) . . . . ?
C32 C33 C34 C35 0.1(9) . . . . ?
O38 C34 C35 C36 -179.2(6) . . . . ?
C33 C34 C35 C36 0.4(9) . . . . ?
C34 C35 C36 C31 -0.1(9) . . . . ?
C32 C31 C36 C35 -0.6(9) . . . . ?
C10 C31 C36 C35 178.1(6) . . . . ?
C33 C34 O38 C38 -4.0(9) . . . . ?
C35 C34 O38 C38 175.5(6) . . . . ?
C5 C6 N6 C41 24.4(9) . . . . ?
C7 C6 N6 C41 -156.3(6) . . . . ?
C6 N6 C41 O41 -179.9(6) . . . . ?
