#------------------------------------------------------------------------------
#$Date: 2023-07-26 01:54:08 +0300 (Wed, 26 Jul 2023) $
#$Revision: 285339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/35/7713569.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_7713569
loop_
_publ_author_name
'Duan, Wen-Long'
'Ma, Cong'
'Luan, Jian'
'Ding, Fang'
'Yan, Feng'
'Zhang, Lei'
'Li, Wenze'
_publ_section_title
;
 Fabrication of metal-organic salts with heterogeneous conformations of
 ligand as dual-functional of urease and nitrification inhibitors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01375H
_journal_year                    2023
_chemical_formula_moiety         'Cd Cl4, 2(C15 H15 F2 N)'
_chemical_formula_sum            'C30 H30 Cd Cl4 F4 N2'
_chemical_formula_weight         748.76
_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
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc22c8f5
_audit_creation_date             2023-05-04
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2023-05-09 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                93.582(2)
_cell_angle_beta                 108.067(2)
_cell_angle_gamma                111.162(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9952(6)
_cell_length_b                   12.5695(8)
_cell_length_c                   14.5331(9)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.345
_cell_measurement_theta_min      3.003
_cell_volume                     1587.14(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD Areadetetor'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23765
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         3.003
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1144 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.7219. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.375
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0648P)²+5.4968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6631
_reflns_number_total             7603
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01375h2.cif
_cod_data_source_block           MOS_3
_cod_original_cell_volume        1587.13(17)
_cod_database_code               7713569
_shelx_shelxl_version_number     2014/7
_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_max   0.910
_shelx_estimated_absorpt_t_min   0.864
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.005
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C1(H1A,H1B), C22(H22A,H22B), C23(H23A,H23B), C15(H15A,H15B),
 C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C25(H25), C21(H21), C11(H11), C28(H28), C13(H13), C27(H27),
 C18(H18), C20(H20), C12(H12), C26(H26), C6(H6), C5(H5), C4(H4), C3(H3),
 C19(H19)
4.d Fitted hexagon refined as free rotating group:
 C7(C6,C5,C4,C3,C2)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cd1 Cd 0.55194(4) 0.69845(3) 0.26638(2) 0.04138(12) Uani 1 1 d . U . . .
Cl2 Cl 0.33312(12) 0.50700(9) 0.20843(8) 0.0426(2) Uani 1 1 d . U . . .
Cl1 Cl 0.56097(15) 0.78691(9) 0.12233(8) 0.0499(3) Uani 1 1 d . U . . .
Cl3 Cl 0.53377(15) 0.81262(10) 0.39970(8) 0.0490(3) Uani 1 1 d . U . . .
Cl4 Cl 0.77418(14) 0.65081(11) 0.34060(10) 0.0545(3) Uani 1 1 d . U . . .
F3 F 0.5783(4) 0.9046(3) 0.6286(3) 0.0726(10) Uani 1 1 d . U . . .
N1 N 0.6050(3) 0.6631(3) 0.5612(2) 0.0315(6) Uani 1 1 d . U . . .
H1 H 0.6091 0.7291 0.5280 0.038 Uiso 1 1 calc R . . . .
N2 N 0.3682(3) 0.5769(2) 0.9502(2) 0.0281(6) Uani 1 1 d . U . . .
H2 H 0.4417 0.6464 1.0004 0.034 Uiso 1 1 calc R . . . .
F2 F 0.6915(4) 0.7589(3) 0.9305(3) 0.0753(10) Uani 1 1 d . U . . .
F1 F 0.0199(4) 0.5155(4) 0.7507(3) 0.0769(10) Uani 1 1 d . U . . .
C30 C 0.4122(4) 0.4794(3) 0.9813(3) 0.0314(7) Uani 1 1 d . U . . .
H30A H 0.3658 0.4147 0.9257 0.038 Uiso 1 1 calc R . . . .
H30B H 0.3745 0.4528 1.0332 0.038 Uiso 1 1 calc R . . . .
C1 C 0.5077(5) 0.5556(3) 0.4808(3) 0.0354(8) Uani 1 1 d . U . . .
H1A H 0.4063 0.5550 0.4501 0.043 Uiso 1 1 calc R . . . .
H1B H 0.5535 0.5587 0.4306 0.043 Uiso 1 1 calc R . . . .
C22 C 0.3856(5) 0.6033(3) 0.8527(3) 0.0331(7) Uani 1 1 d . U . . .
H22A H 0.4605 0.5772 0.8415 0.040 Uiso 1 1 calc R . . . .
H22B H 0.2882 0.5614 0.7990 0.040 Uiso 1 1 calc R . . . .
C23 C 0.2106(4) 0.5599(4) 0.9523(3) 0.0365(8) Uani 1 1 d . U . . .
H23A H 0.2170 0.5691 1.0205 0.044 Uiso 1 1 calc R . . . .
H23B H 0.1831 0.6207 0.9248 0.044 Uiso 1 1 calc R . . . .
C9 C 0.4046(4) 0.7118(3) 0.5987(3) 0.0360(8) Uani 1 1 d . U . . .
C16 C 0.4364(5) 0.7311(4) 0.8538(3) 0.0405(8) Uani 1 1 d . U . . .
C15 C 0.7708(4) 0.6771(4) 0.6074(3) 0.0417(9) Uani 1 1 d . U . . .
H15A H 0.7773 0.6249 0.6535 0.050 Uiso 1 1 calc R . . . .
H15B H 0.8054 0.6563 0.5563 0.050 Uiso 1 1 calc R . . . .
C24 C 0.0844(4) 0.4434(4) 0.8963(3) 0.0408(8) Uani 1 1 d . U . . .
C8 C 0.5352(5) 0.6762(4) 0.6385(3) 0.0370(8) Uani 1 1 d . U . . .
H8A H 0.4992 0.6029 0.6597 0.044 Uiso 1 1 calc R . . . .
H8B H 0.6135 0.7342 0.6955 0.044 Uiso 1 1 calc R . . . .
C10 C 0.4313(6) 0.8267(4) 0.5951(4) 0.0492(10) Uani 1 1 d . U . . .
C17 C 0.5884(6) 0.8040(4) 0.8912(4) 0.0510(11) Uani 1 1 d . U . . .
C29 C -0.0061(5) 0.4256(5) 0.7983(4) 0.0525(11) Uani 1 1 d . U . . .
C14 C 0.2527(5) 0.6325(4) 0.5650(4) 0.0530(12) Uani 1 1 d . U . . .
H14 H 0.2302 0.5544 0.5674 0.064 Uiso 1 1 calc R . . . .
C25 C 0.0505(6) 0.3509(5) 0.9446(5) 0.0583(13) Uani 1 1 d . U . . .
H25 H 0.1067 0.3605 1.0112 0.070 Uiso 1 1 calc R . . . .
C21 C 0.3334(8) 0.7820(5) 0.8170(5) 0.0622(14) Uani 1 1 d . U . . .
H21 H 0.2286 0.7359 0.7900 0.075 Uiso 1 1 calc R . . . .
C11 C 0.3135(8) 0.8634(5) 0.5567(5) 0.0661(15) Uani 1 1 d . U . . .
H11 H 0.3349 0.9412 0.5534 0.079 Uiso 1 1 calc R . . . .
C28 C -0.1225(6) 0.3203(6) 0.7473(5) 0.0713(15) Uani 1 1 d . U . . .
H28 H -0.1800 0.3106 0.6810 0.086 Uiso 1 1 calc R . . . .
C13 C 0.1350(6) 0.6683(6) 0.5279(6) 0.0739(18) Uani 1 1 d . U . . .
H13 H 0.0335 0.6144 0.5054 0.089 Uiso 1 1 calc R . . . .
C27 C -0.1517(7) 0.2302(6) 0.7959(6) 0.085(2) Uani 1 1 d . U . . .
H27 H -0.2300 0.1583 0.7622 0.102 Uiso 1 1 calc R . . . .
C18 C 0.6437(8) 0.9224(5) 0.8948(6) 0.0749(17) Uani 1 1 d . U . . .
H18 H 0.7486 0.9681 0.9204 0.090 Uiso 1 1 calc R . . . .
C20 C 0.3854(10) 0.9006(6) 0.8204(7) 0.087(2) Uani 1 1 d . U . . .
H20 H 0.3154 0.9338 0.7957 0.104 Uiso 1 1 calc R . . . .
C12 C 0.1666(8) 0.7832(6) 0.5240(6) 0.0771(18) Uani 1 1 d . U . . .
H12 H 0.0862 0.8063 0.4987 0.093 Uiso 1 1 calc R . . . .
C26 C -0.0675(7) 0.2438(6) 0.8936(6) 0.083(2) Uani 1 1 d . U . . .
H26 H -0.0891 0.1815 0.9258 0.099 Uiso 1 1 calc R . . . .
F4 F 0.9151(11) 0.7584(8) 0.8113(5) 0.196(4) Uani 1 1 d . U . . .
C7 C 0.9307(6) 0.8265(5) 0.7631(3) 0.102(2) Uani 1 1 d . U . . .
C6 C 1.0198(7) 0.9412(6) 0.8123(4) 0.130(3) Uani 1 1 d G U . . .
H6 H 1.0585 0.9591 0.8809 0.156 Uiso 1 1 calc R . . . .
C5 C 1.0511(6) 1.0292(4) 0.7589(6) 0.138(3) Uani 1 1 d G U . . .
H5 H 1.1107 1.1060 0.7918 0.165 Uiso 1 1 calc R . . . .
C4 C 0.9932(6) 1.0025(3) 0.6563(6) 0.123(3) Uani 1 1 d G U . . .
H4 H 1.0142 1.0614 0.6206 0.148 Uiso 1 1 calc R . . . .
C3 C 0.9041(5) 0.8878(4) 0.6071(4) 0.0958(19) Uani 1 1 d G U . . .
H3 H 0.8654 0.8700 0.5385 0.115 Uiso 1 1 calc R . . . .
C2 C 0.8729(4) 0.7998(3) 0.6605(3) 0.0593(13) Uani 1 1 d G U . . .
C19 C 0.5410(11) 0.9704(6) 0.8601(7) 0.093(2) Uani 1 1 d . U . . .
H19 H 0.5751 1.0503 0.8630 0.112 Uiso 1 1 calc R . . . .
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'
Cd Cd -0.8075 1.2024 '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'
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'
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
Cl1 Cd1 Cl2 107.45(4) . . ?
Cl1 Cd1 Cl4 112.97(5) . . ?
Cl3 Cd1 Cl2 110.29(4) . . ?
Cl3 Cd1 Cl1 115.66(4) . . ?
Cl3 Cd1 Cl4 106.19(4) . . ?
Cl4 Cd1 Cl2 103.64(4) . . ?
C1 N1 H1 105.5 . . ?
C1 N1 C15 112.7(3) . . ?
C1 N1 C8 114.3(3) . . ?
C15 N1 H1 105.5 . . ?
C15 N1 C8 112.3(3) . . ?
C8 N1 H1 105.5 . . ?
C30 N2 H2 106.0 . . ?
C30 N2 C22 113.1(3) . . ?
C30 N2 C23 112.2(3) . . ?
C22 N2 H2 106.0 . . ?
C23 N2 H2 106.0 . . ?
C23 N2 C22 112.8(3) . . ?
N2 C30 C30 110.0(3) . 2_667 ?
N2 C30 H30A 109.7 . . ?
N2 C30 H30B 109.7 . . ?
C30 C30 H30A 109.7 2_667 . ?
C30 C30 H30B 109.7 2_667 . ?
H30A C30 H30B 108.2 . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C1 C1 N1 112.6(4) 2_666 . ?
C1 C1 H1A 109.1 2_666 . ?
C1 C1 H1B 109.1 2_666 . ?
H1A C1 H1B 107.8 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C16 C22 N2 110.6(3) . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
N2 C23 H23A 108.6 . . ?
N2 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 N2 114.5(3) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 C14 117.2(4) . . ?
C14 C9 C8 122.2(4) . . ?
C17 C16 C22 121.0(4) . . ?
C17 C16 C21 116.5(5) . . ?
C21 C16 C22 122.5(5) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C2 C15 N1 110.8(3) . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
C29 C24 C23 122.4(4) . . ?
C29 C24 C25 117.5(5) . . ?
C25 C24 C23 119.9(4) . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 N1 111.5(3) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
F3 C10 C9 117.7(4) . . ?
F3 C10 C11 119.7(4) . . ?
C9 C10 C11 122.6(5) . . ?
F2 C17 C16 118.4(4) . . ?
F2 C17 C18 117.3(5) . . ?
C16 C17 C18 124.3(5) . . ?
F1 C29 C24 118.8(4) . . ?
F1 C29 C28 118.4(5) . . ?
C28 C29 C24 122.8(6) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(6) . . ?
C26 C25 H25 119.9 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(5) . . ?
C12 C11 H11 120.8 . . ?
C29 C28 H28 120.7 . . ?
C27 C28 C29 118.5(6) . . ?
C27 C28 H28 120.7 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.8 . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 121.1(6) . . ?
C26 C27 H27 119.5 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.2(7) . . ?
C19 C18 H18 120.9 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(6) . . ?
C27 C26 H26 120.0 . . ?
F4 C7 C6 116.3(6) . . ?
F4 C7 C2 123.6(6) . . ?
C6 C7 C2 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C7 C2 C15 120.1(4) . . ?
C3 C2 C15 119.9(4) . . ?
C3 C2 C7 120.0 . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
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
Cd1 Cl2 2.4674(11) . ?
Cd1 Cl1 2.4420(11) . ?
Cd1 Cl3 2.4301(11) . ?
Cd1 Cl4 2.4518(12) . ?
F3 C10 1.346(6) . ?
N1 H1 0.9800 . ?
N1 C1 1.513(4) . ?
N1 C15 1.521(5) . ?
N1 C8 1.522(5) . ?
N2 H2 0.9800 . ?
N2 C30 1.494(4) . ?
N2 C22 1.524(5) . ?
N2 C23 1.521(5) . ?
F2 C17 1.344(6) . ?
F1 C29 1.349(7) . ?
C30 C30 1.537(7) 2_667 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C1 C1 1.510(8) 2_666 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C16 1.497(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.510(6) . ?
C9 C8 1.491(6) . ?
C9 C10 1.378(6) . ?
C9 C14 1.387(6) . ?
C16 C17 1.365(7) . ?
C16 C21 1.390(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C2 1.498(5) . ?
C24 C29 1.383(7) . ?
C24 C25 1.387(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.388(8) . ?
C17 C18 1.379(7) . ?
C29 C28 1.374(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.378(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.382(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.356(9) . ?
C28 H28 0.9300 . ?
C28 C27 1.362(11) . ?
C13 H13 0.9300 . ?
C13 C12 1.370(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.371(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.355(11) . ?
C20 H20 0.9300 . ?
C20 C19 1.385(12) . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
F4 C7 1.137(10) . ?
C7 C6 1.3900 . ?
C7 C2 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C19 H19 0.9300 . ?
