#------------------------------------------------------------------------------
#$Date: 2021-08-11 05:14:17 +0300 (Wed, 11 Aug 2021) $
#$Revision: 268021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243889.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243889
loop_
_publ_author_name
'Sghyar, Riham'
'Moussaoui, Oussama'
'Sebbar, Nada Kheira'
'Ait Elmachkouri, Younesse'
'Irrou, Ezaddine'
'H\"okelek, Tuncer'
'Mague, Joel T.'
'Bentama, Abdesslam'
'El hadrami, El Mestafa'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis study of
(E)-1-(4-chlorophenyl)-N-(4-ferrocenylphenyl)methanimine
;
_journal_coeditor_code ZL5016
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989021008033
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac '[Fe (C5 H5) (C18 H13 Cl N)]'
_chemical_formula_moiety 'C23 H18 Cl Fe N'
_chemical_formula_sum 'C23 H18 Cl Fe N'
_chemical_formula_weight 399.68
_chemical_name_systematic
;
(E)-1-(4-Chlorophenyl)-N-(4-ferrocenylphenyl)methanimine
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 61
_space_group_name_Hall '-P 2ac 2ab'
_space_group_name_H-M_alt 'P b c a'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.0991(18)
_cell_length_b 7.7277(14)
_cell_length_c 45.979(8)
_cell_measurement_reflns_used 7602
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 27.6268
_cell_measurement_theta_min 2.6581
_cell_volume 3588.3(11)
_computing_cell_refinement
;
SAINT (Bruker, 2020)
;
_computing_data_collection
;
APEX3 (Bruker, 2020)
;
_computing_data_reduction
;
SAINT (Bruker, 2020)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 150(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device 'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0456
_diffrn_reflns_av_unetI/netI 0.0464
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 0
_diffrn_reflns_limit_l_min -59
_diffrn_reflns_number 12370
_diffrn_reflns_theta_full 25.050
_diffrn_reflns_theta_max 27.633
_diffrn_reflns_theta_min 1.772
_diffrn_source 'fine-focus sealed tube'
_diffrn_source_current 30.0
_diffrn_source_power 1.50
_diffrn_source_voltage 50
_exptl_absorpt_coefficient_mu 0.995
_exptl_absorpt_correction_T_max 0.96
_exptl_absorpt_correction_T_min 0.88
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2009)
;
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 1.480
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 1648
_exptl_crystal_size_max 0.127
_exptl_crystal_size_mid 0.123
_exptl_crystal_size_min 0.041
_refine_diff_density_max 0.439
_refine_diff_density_min -0.377
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.165
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 233
_refine_ls_number_reflns 4001
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.165
_refine_ls_R_factor_all 0.0921
_refine_ls_R_factor_gt 0.0626
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+8.9667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1112
_refine_ls_wR_factor_ref 0.1183
_reflns_number_gt 2903
_reflns_number_total 4001
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zl5016sup1.cif
_cod_data_source_block I
_cod_database_code 2243889
_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 0.884
_shelx_estimated_absorpt_t_max 0.960
_shelx_hkl_file
;
0 1 0 1.60 0.30
0 2 0 6479.35 51.59
0 3 0 0.80 0.50
0 4 0 1301.77 16.20
0 5 0 1.70 2.00
0 7 0 0.00 6.90
1 -7 0 1.70 6.60
1 -6 0 3.90 5.40
1 -5 0 4.10 2.40
1 -4 0 0.60 1.20
1 -3 0 6.00 1.30
1 -2 0 1.20 0.60
1 -1 0 19.30 1.10
1 0 0 1.00 0.20
1 1 0 1.90 0.50
1 2 0 0.50 0.40
1 3 0 5.30 1.30
1 4 0 0.70 1.50
1 5 0 5.70 2.10
1 6 0 0.00 6.80
2 -8 0 65.49 11.70
2 -7 0 0.00 5.40
2 -6 0 830.32 23.20
2 -5 0 449.46 8.40
2 -4 0 125.49 2.90
2 -3 0 4708.43 60.69
2 -2 0 2151.58 19.40
2 -1 0 246.58 3.20
2 0 0 4275.37 40.80
2 1 0 221.88 3.10
2 2 0 2181.68 27.10
2 3 0 4640.54 54.59
2 4 0 127.59 3.20
2 5 0 472.85 11.50
2 6 0 817.72 28.40
3 -8 0 0.00 9.30
3 -7 0 5.20 5.30
3 -6 0 0.80 2.90
3 -5 0 0.30 2.30
3 -4 0 2.60 2.00
3 -3 0 13.70 1.40
3 -2 0 1.70 0.90
3 -1 0 1.80 0.90
3 0 0 0.80 0.70
3 1 0 0.80 0.70
3 2 0 0.80 0.90
3 3 0 9.90 1.20
3 4 0 4.60 2.60
3 5 0 2.70 3.00
3 6 0 0.00 5.00
4 -7 0 63.19 10.30
4 -6 0 672.93 30.30
4 -5 0 120.19 6.10
4 -4 0 614.04 10.80
4 -3 0 2668.83 34.70
4 -2 0 714.73 9.30
4 -1 0 746.93 10.30
4 0 0 1228.38 13.00
4 1 0 735.93 10.90
4 2 0 726.53 12.30
4 3 0 2699.13 33.50
4 4 0 657.13 15.10
4 5 0 125.19 9.30
4 7 0 64.59 6.30
4 8 0 65.09 11.30
4 9 0 10.70 12.40
5 -7 0 3.30 6.60
5 -6 0 3.20 5.00
5 -5 0 3.60 3.00
5 -4 0 2.50 2.50
5 -3 0 58.89 2.80
5 -2 0 0.00 1.50
5 -1 0 5.50 1.40
5 0 0 3.50 1.80
5 1 0 9.20 1.60
5 2 0 0.20 1.30
5 3 0 56.39 4.70
5 4 0 0.50 2.60
5 5 0 0.00 4.00
5 6 0 4.60 4.00
5 7 0 30.20 6.60
6 -7 0 7.30 8.50
6 -6 0 1.70 5.10
6 -5 0 654.53 20.80
6 -4 0 149.79 12.70
6 -3 0 554.74 17.10
6 -2 0 3.00 2.20
6 -1 0 192.78 5.30
6 0 0 3186.88 48.70
6 1 0 202.78 5.40
6 2 0 3.10 2.50
6 3 0 544.05 12.30
6 4 0 98.89 8.20
6 5 0 659.23 15.30
6 6 0 7.90 3.40
6 7 0 23.10 12.90
7 -7 0 2.60 9.90
7 -6 0 0.00 8.70
7 -2 0 9.70 2.80
7 -1 0 6.20 2.80
7 0 0 0.00 2.10
7 1 0 1.90 2.40
7 2 0 4.20 3.00
7 3 0 5.70 3.80
7 4 0 0.00 4.50
7 5 0 9.20 7.40
7 6 0 4.30 5.10
8 -7 0 7.10 9.60
8 -6 0 182.28 17.40
8 -3 0 9.00 4.20
8 -2 0 81.59 5.50
8 -1 0 29.60 4.40
8 0 0 1644.64 31.00
8 1 0 33.60 4.30
8 2 0 94.39 8.40
8 3 0 15.80 4.70
8 4 0 68.49 8.50
8 8 0 42.50 12.70
9 -6 0 3.90 10.00
9 -5 0 5.80 10.50
9 -4 0 0.00 9.40
9 -3 0 18.00 7.00
9 -2 0 17.60 6.90
9 -1 0 10.50 3.20
9 0 0 0.50 2.90
9 1 0 6.30 4.50
9 2 0 3.20 4.40
9 3 0 5.50 7.20
10 -6 0 386.56 27.40
10 -5 0 35.40 12.30
10 -3 0 0.00 7.10
10 -2 0 60.69 8.60
10 -1 0 13.90 4.80
10 0 0 326.47 13.20
10 1 0 5.80 7.90
11 -5 0 8.80 12.80
11 -3 0 5.50 9.50
11 -2 0 7.50 10.10
11 -1 0 7.30 9.90
11 4 0 0.00 8.80
12 4 0 10.60 12.20
-12 -4 -1 24.10 11.30
-12 4 -1 29.60 13.70
-11 1 -1 54.59 11.40
-11 2 -1 18.10 7.80
-11 3 -1 165.28 15.80
-11 5 -1 17.30 12.50
-10 0 -1 12.80 5.40
-10 1 -1 201.48 10.30
-10 2 -1 3.30 6.90
-10 3 -1 12.50 6.40
-10 6 -1 44.40 15.30
-9 -3 -1 198.38 12.90
-9 -2 -1 41.50 5.30
-9 -1 -1 176.78 8.70
-9 0 -1 0.40 3.10
-9 1 -1 150.78 6.20
-9 2 -1 41.40 8.80
-9 3 -1 197.58 13.70
-9 6 -1 47.90 11.90
-8 -8 -1 0.00 8.80
-8 -4 -1 1.00 6.80
-8 -3 -1 52.19 5.40
-8 -2 -1 151.38 10.40
-8 -1 -1 48.20 4.80
-8 0 -1 21.40 3.30
-8 1 -1 53.19 4.10
-8 2 -1 165.58 11.70
-8 3 -1 56.39 5.70
-8 5 -1 20.00 9.30
-8 6 -1 36.60 11.00
-8 7 -1 43.00 12.60
-7 -5 -1 79.09 6.80
-7 -4 -1 0.00 5.20
-7 -3 -1 240.08 10.90
-7 -2 -1 111.99 5.90
-7 -1 -1 166.48 5.30
-7 0 -1 2.40 2.30
-7 1 -1 161.88 5.80
-7 2 -1 105.29 4.80
-7 5 -1 75.69 9.90
-7 6 -1 0.00 8.10
-7 7 -1 130.29 16.60
-6 -6 -1 40.00 3.90
-6 -5 -1 19.60 5.70
-6 -4 -1 14.40 4.10
-6 -3 -1 21.90 3.20
-6 -2 -1 137.09 5.30
-6 -1 -1 23.70 2.40
-6 0 -1 23.10 3.00
-6 1 -1 25.30 2.90
-6 2 -1 143.69 4.50
-6 3 -1 22.30 4.20
-6 4 -1 14.70 7.30
-6 5 -1 56.59 6.70
-6 6 -1 41.30 6.10
-5 -7 -1 90.49 6.10
-5 -6 -1 30.30 3.90
-5 -5 -1 36.20 4.50
-5 -4 -1 2.40 2.30
-5 -3 -1 1762.22 32.30
-5 -2 -1 1.20 1.60
-5 -1 -1 598.74 9.50
-5 0 -1 3.60 1.70
-5 1 -1 601.54 9.30
-5 2 -1 1.40 1.40
-5 3 -1 1795.72 24.20
-5 4 -1 1.00 2.00
-5 5 -1 17.60 3.90
-5 6 -1 23.20 4.40
-5 7 -1 79.59 10.70
-4 -7 -1 5.00 4.10
-4 -5 -1 404.66 17.60
-4 -4 -1 2107.09 39.10
-4 -3 -1 488.05 9.00
-4 -2 -1 89.99 3.00
-4 -1 -1 8.50 1.20
-4 0 -1 3.70 0.90
-4 1 -1 6.30 1.20
-4 2 -1 93.19 2.20
-4 3 -1 513.85 8.20
-4 4 -1 2193.48 31.60
-4 5 -1 361.36 9.30
-4 6 -1 238.68 15.10
-4 7 -1 10.00 7.70
-3 -6 -1 56.39 7.50
-3 -5 -1 38.90 4.90
-3 -4 -1 34.70 3.40
-3 -3 -1 1342.87 17.10
-3 -2 -1 2.50 0.90
-3 -1 -1 318.17 4.00
-3 0 -1 1.30 0.70
-3 1 -1 326.97 4.60
-3 2 -1 0.90 0.90
-3 3 -1 1289.87 16.30
-3 4 -1 38.00 2.70
-3 5 -1 29.30 3.00
-3 6 -1 37.50 4.90
-3 7 -1 135.09 9.50
-3 8 -1 19.80 8.50
-2 -6 -1 39.60 6.70
-2 -5 -1 155.68 5.90
-2 -4 -1 365.26 9.10
-2 -3 -1 211.18 3.30
-2 -2 -1 2472.25 28.30
-2 -1 -1 9734.33 113.89
-2 0 -1 1.70 0.50
-2 1 -1 9999.00 111.49
-2 2 -1 2473.45 23.50
-2 3 -1 206.98 3.60
-2 4 -1 396.16 7.30
-2 5 -1 145.29 4.10
-2 6 -1 39.80 5.80
-2 7 -1 24.50 8.70
-2 8 -1 25.40 9.80
-1 -6 -1 0.00 6.70
-1 -5 -1 203.58 6.40
-1 -4 -1 9.80 1.70
-1 -3 -1 251.27 3.30
-1 -2 -1 429.26 3.80
-1 -1 -1 2203.98 21.90
-1 0 -1 0.60 0.20
-1 1 -1 2287.47 34.90
-1 2 -1 413.56 3.90
-1 3 -1 253.27 3.70
-1 4 -1 9.70 1.50
-1 5 -1 193.18 5.80
-1 6 -1 7.00 5.20
-1 7 -1 172.28 14.00
0 -5 -1 0.70 1.60
0 -4 -1 82.99 1.90
0 -3 -1 0.90 0.60
0 -2 -1 7679.83 63.39
0 -1 -1 1.20 0.30
0 1 -1 1.00 0.40
0 2 -1 7609.74 60.29
0 3 -1 0.70 0.50
0 4 -1 86.59 3.10
0 5 -1 0.40 1.90
0 7 -1 0.00 6.20
1 -7 -1 173.68 10.70
1 -6 -1 0.00 5.30
1 -5 -1 196.48 6.00
1 -4 -1 11.20 1.50
1 -3 -1 261.67 4.90
1 -2 -1 418.06 4.10
1 -1 -1 2389.26 22.60
1 0 -1 0.70 0.20
1 1 -1 2149.48 22.70
1 2 -1 410.96 3.70
1 3 -1 258.77 4.20
1 4 -1 11.60 1.80
1 5 -1 199.18 6.20
1 6 -1 5.60 6.20
2 -8 -1 28.40 10.30
2 -7 -1 27.20 6.20
2 -6 -1 37.20 5.00
2 -5 -1 151.08 4.20
2 -4 -1 362.76 6.90
2 -3 -1 210.48 3.90
2 -2 -1 2483.55 26.10
2 -1 -1 9765.72 108.89
2 0 -1 2.60 0.50
2 1 -1 9859.51 118.59
2 2 -1 2491.75 30.70
2 3 -1 198.58 3.50
2 4 -1 359.56 8.80
2 5 -1 160.68 6.00
2 6 -1 40.10 6.30
3 -8 -1 12.30 8.90
3 -7 -1 154.58 9.80
3 -6 -1 53.49 4.90
3 -5 -1 33.60 3.60
3 -4 -1 49.90 2.70
3 -3 -1 1327.97 18.10
3 -2 -1 4.40 0.90
3 -1 -1 324.67 4.90
3 0 -1 0.90 0.80
3 1 -1 327.37 3.70
3 2 -1 1.00 0.80
3 3 -1 1315.57 17.80
3 4 -1 47.00 3.60
3 5 -1 39.00 4.50
3 6 -1 66.29 7.10
4 -7 -1 7.30 6.70
4 -6 -1 264.67 15.10
4 -5 -1 356.76 9.60
4 -4 -1 2130.59 30.80
4 -3 -1 483.45 8.60
4 -2 -1 90.59 2.20
4 -1 -1 8.70 1.10
4 0 -1 1.70 0.90
4 1 -1 8.80 1.50
4 2 -1 84.39 2.50
4 3 -1 499.35 8.60
4 4 -1 2197.58 47.40
4 5 -1 397.86 17.30
4 7 -1 5.90 4.10
4 8 -1 12.80 7.40
5 -7 -1 103.49 12.40
5 -6 -1 29.80 5.60
5 -5 -1 20.70 3.00
5 -4 -1 6.60 2.60
5 -3 -1 1815.82 26.90
5 -2 -1 0.00 1.60
5 -1 -1 603.24 10.70
5 0 -1 2.40 1.70
5 1 -1 600.74 9.60
5 2 -1 1.80 2.30
5 3 -1 1779.92 38.90
5 4 -1 2.00 2.30
5 5 -1 25.70 6.10
5 6 -1 37.70 5.20
5 7 -1 90.59 5.80
6 -6 -1 41.30 6.20
6 -5 -1 24.70 8.50
6 -4 -1 23.40 5.30
6 -3 -1 24.90 4.60
6 -2 -1 142.09 4.60
6 -1 -1 25.90 2.30
6 0 -1 21.50 2.80
6 1 -1 21.70 2.40
6 2 -1 145.49 5.40
6 3 -1 16.30 2.40
6 4 -1 23.90 5.30
6 5 -1 26.60 4.90
6 6 -1 48.90 4.20
6 7 -1 108.89 11.20
7 -6 -1 1.30 8.80
7 -4 -1 11.70 7.60
7 -2 -1 107.59 4.70
7 -1 -1 165.68 5.90
7 0 -1 0.00 2.20
7 1 -1 169.58 6.20
7 2 -1 107.49 6.00
7 3 -1 263.47 11.50
7 4 -1 2.60 6.10
7 5 -1 65.49 7.20
7 6 -1 1.90 5.00
8 -7 -1 78.89 14.10
8 -6 -1 38.20 10.90
8 -4 -1 56.39 9.70
8 -3 -1 47.90 5.90
8 -2 -1 162.58 7.30
8 -1 -1 40.00 4.50
8 0 -1 15.20 4.00
8 1 -1 42.50 7.00
8 2 -1 166.88 10.90
8 3 -1 69.49 5.90
8 4 -1 1.40 6.80
8 8 -1 8.30 9.40
9 -5 -1 14.90 10.80
9 -3 -1 186.28 13.60
9 -2 -1 48.90 9.00
9 -1 -1 144.19 6.10
9 0 -1 3.90 3.10
9 1 -1 171.78 8.40
9 2 -1 34.00 5.40
9 3 -1 185.28 9.20
10 -6 -1 21.60 12.70
10 -5 -1 11.80 11.00
10 -3 -1 27.40 8.10
10 -2 -1 1.80 5.70
10 -1 -1 177.98 8.60
10 0 -1 12.00 3.90
10 1 -1 194.18 13.80
11 -4 -1 43.70 9.70
11 -3 -1 156.78 14.50
11 -2 -1 13.40 9.00
11 -1 -1 32.40 9.80
11 4 -1 25.40 11.10
12 4 -1 10.50 11.70
-12 -4 -2 43.70 13.60
-11 1 -2 95.99 13.20
-11 2 -2 70.39 12.00
-11 3 -2 17.90 10.60
-10 0 -2 143.09 9.10
-10 1 -2 33.60 6.60
-10 2 -2 113.99 10.70
-10 3 -2 39.30 7.70
-10 6 -2 25.10 13.20
-9 -2 -2 0.00 4.40
-9 -1 -2 207.18 9.30
-9 0 -2 8.10 3.30
-9 1 -2 170.78 6.60
-9 2 -2 9.30 6.70
-9 3 -2 50.59 8.10
-9 6 -2 4.00 11.10
-9 7 -2 51.29 13.60
-8 -8 -2 4.10 8.00
-8 -4 -2 47.20 9.00
-8 -3 -2 15.40 6.20
-8 -2 -2 93.49 8.50
-8 -1 -2 4.20 3.50
-8 0 -2 31.50 3.20
-8 1 -2 5.40 3.10
-8 2 -2 97.89 9.90
-8 3 -2 20.20 7.40
-8 5 -2 0.30 8.50
-8 6 -2 185.98 18.10
-7 -5 -2 73.69 6.30
-7 -4 -2 0.00 6.00
-7 -3 -2 15.00 4.40
-7 -2 -2 0.10 3.00
-7 -1 -2 75.89 3.80
-7 0 -2 79.89 3.70
-7 1 -2 85.49 4.40
-7 2 -2 5.90 3.30
-7 5 -2 79.59 10.10
-7 6 -2 0.00 7.50
-6 -6 -2 122.49 6.30
-6 -5 -2 24.60 3.60
-6 -4 -2 40.30 4.90
-6 -3 -2 2.60 3.20
-6 -2 -2 179.78 7.20
-6 -1 -2 76.49 3.30
-6 0 -2 680.23 14.20
-6 1 -2 74.59 3.80
-6 2 -2 171.58 6.30
-6 3 -2 4.60 3.50
-6 4 -2 38.40 8.30
-6 5 -2 48.50 9.40
-6 6 -2 122.59 8.90
-5 -7 -2 8.10 4.20
-5 -6 -2 31.10 3.80
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-1 1 -53 15.50 4.10
-1 2 -53 0.10 3.00
-1 3 -53 73.49 6.50
0 -4 -53 1.60 3.30
0 -3 -53 2.20 3.00
0 -2 -53 80.59 5.10
0 -1 -53 3.00 2.80
0 0 -53 2.70 3.10
0 1 -53 0.90 2.80
0 2 -53 86.29 4.90
0 3 -53 0.00 4.90
1 -4 -53 0.60 3.10
1 -3 -53 64.59 5.10
1 -2 -53 3.00 3.00
1 -1 -53 17.10 3.40
1 0 -53 2.90 2.20
1 1 -53 12.50 2.90
1 2 -53 0.50 3.00
1 3 -53 66.09 8.10
2 -4 -53 14.70 4.00
2 -3 -53 5.60 3.10
2 -2 -53 5.00 3.40
2 -1 -53 28.70 3.50
2 0 -53 4.10 2.50
2 1 -53 31.80 3.90
2 2 -53 3.90 2.90
2 3 -53 2.60 2.70
3 -4 -53 0.00 3.80
3 -3 -53 30.00 5.10
3 -2 -53 4.00 3.30
3 -1 -53 16.50 3.80
3 0 -53 2.30 2.70
3 1 -53 20.40 3.60
3 2 -53 0.30 2.50
3 3 -53 30.60 4.10
3 4 -53 2.80 3.80
4 -3 -53 2.40 3.40
4 -2 -53 3.70 3.10
4 -1 -53 1.90 2.80
4 0 -53 1.60 2.80
4 1 -53 1.50 2.80
4 2 -53 1.30 3.10
4 3 -53 0.50 3.10
5 -2 -53 0.20 3.00
5 -1 -53 9.80 3.50
5 0 -53 6.40 3.60
5 1 -53 14.30 3.60
5 2 -53 2.50 3.20
6 0 -53 1.20 3.30
-5 -2 -54 0.60 5.20
-5 -1 -54 2.20 4.10
-5 0 -54 5.90 4.50
-5 1 -54 3.20 5.10
-5 2 -54 2.70 6.50
-4 -3 -54 10.40 4.40
-4 -2 -54 26.40 5.10
-4 -1 -54 2.40 3.20
-4 0 -54 17.30 3.90
-4 1 -54 5.30 4.90
-4 2 -54 40.10 10.00
-4 3 -54 11.90 17.40
-3 -3 -54 2.20 3.70
-3 -2 -54 2.50 3.60
-3 -1 -54 9.70 3.80
-3 0 -54 1.00 3.10
-3 1 -54 3.00 4.00
-3 2 -54 0.30 5.20
-3 3 -54 8.50 6.70
-2 -4 -54 12.50 4.70
-2 -3 -54 20.00 4.70
-2 -2 -54 12.50 4.10
-2 -1 -54 8.10 3.80
-2 0 -54 78.79 5.90
-2 1 -54 9.60 3.30
-2 2 -54 9.50 3.90
-2 3 -54 18.10 6.40
-2 4 -54 13.70 10.30
-1 -4 -54 4.00 3.50
-1 -3 -54 6.40 3.90
-1 -2 -54 1.40 3.50
-1 -1 -54 0.80 3.00
-1 0 -54 11.40 4.00
-1 1 -54 1.60 3.10
-1 2 -54 2.60 3.30
-1 3 -54 10.70 5.60
0 -4 -54 23.30 4.50
0 -3 -54 1.00 2.90
0 -2 -54 2.90 2.80
0 -1 -54 0.80 2.60
0 0 -54 320.77 11.20
0 1 -54 0.50 3.10
0 2 -54 2.90 2.60
0 3 -54 0.00 5.20
1 -4 -54 6.30 3.70
1 -3 -54 7.50 3.50
1 -2 -54 0.50 2.70
1 -1 -54 0.60 2.60
1 0 -54 9.50 3.00
1 1 -54 2.50 2.50
1 2 -54 2.70 3.40
1 3 -54 16.60 6.40
2 -4 -54 10.20 4.00
2 -3 -54 24.70 4.60
2 -2 -54 4.50 3.60
2 -1 -54 8.80 2.80
2 0 -54 78.09 4.80
2 1 -54 8.70 3.10
2 2 -54 6.10 3.10
2 3 -54 17.70 4.40
3 -3 -54 2.90 4.20
3 -2 -54 1.80 3.00
3 -1 -54 5.00 3.00
3 0 -54 0.80 2.80
3 1 -54 7.10 2.80
3 2 -54 1.90 3.00
3 3 -54 4.90 3.10
4 -3 -54 11.20 3.80
4 -2 -54 25.20 4.40
4 -1 -54 2.40 3.00
4 0 -54 15.30 3.80
4 1 -54 3.20 3.00
4 2 -54 21.50 3.80
4 3 -54 4.50 3.50
5 -2 -54 0.20 3.00
5 -1 -54 1.70 3.10
5 0 -54 7.60 3.80
5 1 -54 3.00 3.20
5 2 -54 4.00 3.40
-5 -1 -55 19.90 5.80
-5 0 -55 3.90 4.30
-5 1 -55 41.00 10.60
-4 -2 -55 2.60 4.10
-4 -1 -55 3.40 3.30
-4 0 -55 2.80 3.80
-4 1 -55 7.00 9.20
-4 2 -55 0.30 6.00
-3 -3 -55 31.00 5.50
-3 -2 -55 13.20 4.60
-3 -1 -55 113.49 6.80
-3 0 -55 3.50 3.40
-3 1 -55 143.69 9.70
-3 2 -55 4.60 7.10
-3 3 -55 42.10 6.80
-2 -3 -55 0.70 3.50
-2 -2 -55 1.70 3.50
-2 -1 -55 22.90 4.70
-2 0 -55 2.10 3.20
-2 1 -55 21.80 4.30
-2 2 -55 5.10 4.60
-2 3 -55 0.00 5.90
-1 -3 -55 41.30 5.70
-1 -2 -55 38.00 5.50
-1 -1 -55 8.30 4.10
-1 0 -55 3.50 3.20
-1 1 -55 18.00 4.20
-1 2 -55 29.50 4.70
-1 3 -55 39.20 8.70
0 -4 -55 0.00 6.50
0 -3 -55 1.90 2.90
0 -2 -55 25.00 4.10
0 -1 -55 1.80 3.10
0 0 -55 4.10 3.50
0 1 -55 2.50 3.30
0 2 -55 30.80 3.80
0 3 -55 0.00 6.00
1 -3 -55 40.40 4.90
1 -2 -55 34.70 4.50
1 -1 -55 9.90 3.30
1 0 -55 1.10 2.60
1 1 -55 4.40 2.60
1 2 -55 36.60 5.00
1 3 -55 42.90 9.10
2 -3 -55 0.90 3.10
2 -2 -55 4.10 3.80
2 -1 -55 15.50 3.30
2 0 -55 2.70 2.60
2 1 -55 22.90 3.80
2 2 -55 5.60 3.20
2 3 -55 2.00 3.90
3 -3 -55 39.40 5.60
3 -2 -55 11.70 3.90
3 -1 -55 136.79 6.80
3 0 -55 2.10 3.20
3 1 -55 140.19 5.90
3 2 -55 6.30 3.10
3 3 -55 34.80 4.70
4 -2 -55 0.70 3.40
4 -1 -55 3.80 3.10
4 0 -55 3.40 3.20
4 1 -55 1.20 3.10
4 2 -55 6.80 3.60
5 -1 -55 21.00 4.50
5 0 -55 0.00 3.40
5 1 -55 18.80 4.00
-4 -1 -56 0.20 3.30
-4 0 -56 120.29 7.60
-4 1 -56 0.00 6.60
-3 -2 -56 1.40 3.90
-3 -1 -56 47.60 5.50
-3 0 -56 7.30 3.60
-3 1 -56 72.29 7.60
-3 2 -56 4.20 6.20
-2 -3 -56 7.60 4.10
-2 -2 -56 2.10 3.70
-2 -1 -56 3.00 3.60
-2 0 -56 50.49 6.10
-2 1 -56 1.90 3.10
-2 2 -56 2.80 4.90
-2 3 -56 8.40 5.50
-1 -3 -56 11.80 4.50
-1 -2 -56 5.40 4.00
-1 -1 -56 2.20 3.60
-1 0 -56 33.40 4.90
-1 1 -56 2.50 3.50
-1 2 -56 8.20 3.60
-1 3 -56 18.80 8.00
0 -3 -56 0.00 2.80
0 -2 -56 20.40 3.90
0 -1 -56 0.00 3.00
0 0 -56 24.40 4.70
0 1 -56 0.20 2.90
0 2 -56 18.80 3.50
0 3 -56 0.00 6.30
1 -3 -56 11.50 3.80
1 -2 -56 8.70 3.60
1 -1 -56 0.90 3.00
1 0 -56 42.60 4.20
1 1 -56 2.10 3.10
1 2 -56 6.70 3.70
1 3 -56 15.20 6.50
2 -3 -56 4.40 3.20
2 -2 -56 6.50 3.70
2 -1 -56 0.70 2.60
2 0 -56 50.49 4.40
2 1 -56 4.60 3.20
2 2 -56 5.70 3.20
2 3 -56 3.20 4.70
3 -2 -56 3.90 3.20
3 -1 -56 61.69 5.40
3 0 -56 1.60 2.60
3 1 -56 72.59 5.00
3 2 -56 1.20 2.90
4 -1 -56 1.90 3.30
4 0 -56 137.09 6.90
4 1 -56 2.20 3.10
-4 0 -57 0.80 4.90
-3 -2 -57 0.20 3.70
-3 -1 -57 3.50 3.60
-3 0 -57 1.40 3.50
-3 1 -57 3.20 4.20
-2 -2 -57 9.60 4.50
-2 -1 -57 0.40 3.80
-2 0 -57 1.70 3.50
-2 1 -57 1.70 3.40
-2 2 -57 11.70 4.30
-1 -3 -57 71.49 10.90
-1 -2 -57 9.00 4.00
-1 -1 -57 8.20 4.00
-1 0 -57 1.10 3.30
-1 1 -57 19.30 4.80
-1 2 -57 10.70 4.20
0 -3 -57 0.90 3.20
0 -2 -57 63.09 6.00
0 -1 -57 2.10 3.60
0 0 -57 1.40 3.60
0 1 -57 2.20 3.10
0 2 -57 69.39 5.90
0 3 -57 0.00 5.40
1 -3 -57 70.59 6.90
1 -2 -57 12.20 4.10
1 -1 -57 14.80 3.90
1 0 -57 3.40 2.90
1 1 -57 12.20 3.70
1 2 -57 15.50 4.50
2 -2 -57 11.90 4.20
2 -1 -57 1.80 2.80
2 0 -57 1.10 2.80
2 1 -57 2.90 2.80
2 2 -57 16.30 3.80
3 -2 -57 1.00 3.30
3 -1 -57 6.90 3.70
3 0 -57 0.60 2.70
3 1 -57 6.60 2.90
3 2 -57 4.40 3.30
4 0 -57 3.20 3.50
-3 -1 -58 23.10 6.50
-3 0 -58 8.40 3.70
-3 1 -58 25.50 6.10
-2 -2 -58 0.00 6.30
-2 -1 -58 5.50 4.20
-2 0 -58 28.30 4.60
-2 1 -58 8.20 4.10
-2 2 -58 1.50 6.70
-1 -2 -58 1.70 3.60
-1 -1 -58 33.40 5.10
-1 0 -58 2.70 3.90
-1 1 -58 38.40 5.70
-1 2 -58 3.90 4.00
0 -2 -58 1.50 3.50
0 -1 -58 1.50 3.60
0 0 -58 3.20 3.80
0 1 -58 1.50 3.40
0 2 -58 6.90 3.80
1 -2 -58 1.60 3.20
1 -1 -58 27.40 4.40
1 0 -58 4.10 3.50
1 1 -58 33.80 4.60
1 2 -58 3.50 3.80
2 -2 -58 6.00 5.50
2 -1 -58 7.10 3.70
2 0 -58 18.90 3.70
2 1 -58 4.80 3.50
2 2 -58 0.00 5.60
3 -1 -58 24.20 4.40
3 0 -58 7.70 3.10
3 1 -58 28.20 4.60
-2 0 -59 1.20 3.50
-1 -1 -59 22.00 4.90
-1 0 -59 3.50 4.00
-1 1 -59 18.50 4.70
0 -1 -59 0.90 3.80
0 0 -59 1.30 3.70
0 1 -59 1.30 3.50
1 -1 -59 17.40 4.00
1 0 -59 1.10 3.30
1 1 -59 21.00 4.30
2 0 -59 3.10 2.80
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 18036
_shelx_res_file
;
TITL jtm1428_0m_4_a.res in Pbca
jtm1428_0m_4_a.res
created by SHELXL-2018/3 at 16:03:26 on 02-Mar-2021
REM Old TITL jtm1428_0m_4 in Pbca
REM SHELXT solution in Pbca: R1 0.151, Rweak 0.013, Alpha 0.046
REM 1.989 for 543 systematic absences, Orientation as input
REM Formula found by SHELXT: C23 Cl Fe N
CELL 0.71073 10.0991 7.7277 45.9785 90.000 90.000 90.000
ZERR 8.000 0.0018 0.0014 0.0080 0.000 0.000 0.000
LATT 1
SYMM 1/2-X, -Y, 1/2+Z
SYMM -X, 1/2+Y, 1/2-Z
SYMM 1/2+X, 1/2-Y, -Z
SFAC C H CL FE N
UNIT 184 144 8 8 8
TEMP -123
SIZE 0.041 0.123 0.127
L.S. 5
BOND $H
LIST 4
FMAP 2
PLAN 5
EADP C1 C1A
EADP C2 C2A
EADP C3 C3A
EADP C4 C4A
EADP C5 C5A
OMIT 0 0 2
OMIT 1 0 2
OMIT 4 6 0
CONF
ACTA 50.1
MPLA C1 > C5
MPLA C6 > C10
MPLA C11 > C16
MPLA C18 > C23
WGHT 0.017700 8.966700
FVAR 0.27426 0.66639
FE1 4 0.503979 0.660679 0.444814 11.00000 0.02137 0.02700 =
0.03291 -0.00160 0.00207 -0.00325
CL1 3 0.351630 0.584170 0.147158 11.00000 0.05517 0.04855 =
0.03414 0.00100 -0.00286 -0.00343
N1 5 0.345025 0.598682 0.293935 11.00000 0.02977 0.02771 =
0.03315 0.00232 -0.00290 -0.00379
PART 1
AFIX 56
C1 1 0.581988 0.856716 0.469799 21.00000 0.03388 0.02832 =
0.04484 -0.01101 0.00528 -0.00617
AFIX 13
H1 2 0.552750 0.889508 0.489834 21.00000 -1.20000
AFIX 55
C2 1 0.683100 0.736019 0.462794 21.00000 0.02656 0.02709 =
0.03938 -0.00283 -0.01220 -0.01030
AFIX 13
H2 2 0.736892 0.667977 0.477030 21.00000 -1.20000
AFIX 55
C3 1 0.691487 0.724786 0.432023 21.00000 0.02520 0.05333 =
0.03811 -0.01460 0.00366 -0.01728
AFIX 13
H3 2 0.753532 0.649277 0.420787 21.00000 -1.20000
AFIX 55
C4 1 0.595559 0.838542 0.420010 21.00000 0.04523 0.05164 =
0.04238 0.01235 -0.00536 -0.01723
AFIX 13
H4 2 0.579632 0.859268 0.398829 21.00000 -1.20000
AFIX 55
C5 1 0.527885 0.920079 0.443357 21.00000 0.03083 0.02125 =
0.06743 0.01006 -0.00542 0.00041
AFIX 13
H5 2 0.455543 1.007747 0.441501 21.00000 -1.20000
AFIX 56
PART 2
C1A 1 0.619515 0.813822 0.469471 -21.00000 0.03388 0.02832 =
0.04484 -0.01101 0.00528 -0.00617
AFIX 13
H1A 2 0.633804 0.802489 0.490908 -21.00000 -1.20000
AFIX 55
C2A 1 0.695164 0.731685 0.447399 -21.00000 0.02656 0.02709 =
0.03938 -0.00283 -0.01220 -0.01030
AFIX 13
H2A 2 0.772102 0.652440 0.450570 -21.00000 -1.20000
AFIX 55
C3A 1 0.644964 0.786007 0.420034 -21.00000 0.02520 0.05333 =
0.03811 -0.01460 0.00366 -0.01728
AFIX 13
H3A 2 0.678096 0.748136 0.400551 -21.00000 -1.20000
AFIX 55
C4A 1 0.538290 0.901716 0.425192 -21.00000 0.04523 0.05164 =
0.04238 0.01235 -0.00536 -0.01723
AFIX 13
H4A 2 0.481684 0.957304 0.409988 -21.00000 -1.20000
AFIX 55
C5A 1 0.522561 0.918907 0.455746 -21.00000 0.03083 0.02125 =
0.06743 0.01006 -0.00542 0.00041
AFIX 13
H5A 2 0.454299 0.990947 0.465827 -21.00000 -1.20000
AFIX 0
PART 0
C6 1 0.386517 0.520607 0.417180 11.00000 0.01744 0.02583 =
0.03413 0.00059 -0.00074 -0.00294
C7 1 0.308017 0.607728 0.438661 11.00000 0.01716 0.03006 =
0.04188 -0.00004 0.00337 -0.00167
AFIX 13
H7 2 0.236759 0.694502 0.434743 11.00000 -1.20000
AFIX 0
C8 1 0.349501 0.548105 0.466715 11.00000 0.03022 0.03847 =
0.03316 -0.00015 0.00480 -0.01026
AFIX 13
H8 2 0.312783 0.587107 0.485821 11.00000 -1.20000
AFIX 0
C9 1 0.452988 0.428028 0.462803 11.00000 0.02669 0.03387 =
0.03508 0.00577 -0.00317 -0.00676
AFIX 13
H9 2 0.502053 0.367060 0.478674 11.00000 -1.20000
AFIX 0
C10 1 0.477143 0.409786 0.432283 11.00000 0.02551 0.02261 =
0.03563 0.00096 -0.00338 -0.00202
AFIX 13
H10 2 0.545311 0.333379 0.423122 11.00000 -1.20000
AFIX 0
C11 1 0.378764 0.544976 0.385383 11.00000 0.02116 0.02291 =
0.03732 -0.00022 -0.00100 -0.00192
C12 1 0.482532 0.490710 0.367589 11.00000 0.02207 0.03491 =
0.03574 0.00201 -0.00208 0.00022
AFIX 43
H12 2 0.559850 0.442818 0.376174 11.00000 -1.20000
AFIX 0
C13 1 0.474851 0.505461 0.337474 11.00000 0.02689 0.03718 =
0.03358 -0.00060 0.00207 0.00030
AFIX 43
H13 2 0.546303 0.466509 0.325738 11.00000 -1.20000
AFIX 0
C14 1 0.363050 0.576982 0.324432 11.00000 0.02860 0.02331 =
0.03505 0.00362 -0.00243 -0.00405
C15 1 0.261863 0.636986 0.342280 11.00000 0.02628 0.02511 =
0.04124 0.00141 -0.00727 0.00317
AFIX 43
H15 2 0.186873 0.691251 0.333770 11.00000 -1.20000
AFIX 0
C16 1 0.268215 0.619226 0.372213 11.00000 0.02735 0.02316 =
0.03960 -0.00140 0.00089 0.00264
AFIX 43
H16 2 0.196511 0.658035 0.383888 11.00000 -1.20000
AFIX 0
C17 1 0.413642 0.511182 0.275982 11.00000 0.03310 0.02292 =
0.03937 0.00145 -0.00629 0.00017
AFIX 43
H17 2 0.475449 0.428943 0.283162 11.00000 -1.20000
AFIX 0
C18 1 0.399621 0.534219 0.244468 11.00000 0.02750 0.01627 =
0.03640 -0.00083 -0.00195 -0.00425
C19 1 0.491952 0.461067 0.225544 11.00000 0.02369 0.02670 =
0.04492 0.00027 -0.00659 0.00156
AFIX 43
H19 2 0.564591 0.397826 0.233249 11.00000 -1.20000
AFIX 0
C20 1 0.479341 0.479270 0.195529 11.00000 0.03026 0.02660 =
0.04215 -0.00489 0.00395 -0.00348
AFIX 43
H20 2 0.543157 0.430314 0.182773 11.00000 -1.20000
AFIX 0
C21 1 0.372864 0.569366 0.184721 11.00000 0.03570 0.02661 =
0.03389 0.00152 -0.00204 -0.00579
C22 1 0.280250 0.646038 0.202884 11.00000 0.02925 0.02718 =
0.04046 0.00187 -0.00680 0.00144
AFIX 43
H22 2 0.208362 0.709972 0.195003 11.00000 -1.20000
AFIX 0
C23 1 0.294225 0.627918 0.232708 11.00000 0.02932 0.02789 =
0.03753 -0.00314 -0.00068 0.00026
AFIX 43
H23 2 0.231255 0.679942 0.245323 11.00000 -1.20000
AFIX 0
HKLF 4
REM jtm1428_0m_4_a.res in Pbca
REM wR2 = 0.118272, GooF = S = 1.16505, Restrained GooF = 1.16505 for all data
REM R1 = 0.062638 for 2903 Fo > 4sig(Fo) and 0.092114 for all 4001 data
REM 233 parameters refined using 0 restraints
END
WGHT 0.0177 8.9667
REM Highest difference peak 0.439, deepest hole -0.377, 1-sigma level 0.073
Q1 1 0.4960 0.4942 0.1654 11.00000 0.05 0.44
Q2 1 0.1504 0.5858 0.3540 11.00000 0.05 0.41
Q3 1 0.4830 0.8189 0.4430 11.00000 0.05 0.41
Q4 1 0.4737 0.9387 0.4478 11.00000 0.05 0.36
Q5 1 0.4582 0.4941 0.3508 11.00000 0.05 0.34
;
_shelx_res_checksum 2932
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.50398(5) 0.66068(7) 0.44481(2) 0.02709(15) Uani d 1 . .
Cl Cl1 0.35163(12) 0.58417(15) 0.14716(2) 0.0460(3) Uani d 1 . .
N N1 0.3450(3) 0.5987(4) 0.29393(6) 0.0302(7) Uani d 1 . .
C C1 0.5820(7) 0.8567(9) 0.46980(8) 0.0357(19) Uani d 0.666(7) A 1
H H1 0.552750 0.889508 0.489834 0.043 Uiso calc 0.666(7) A 1
C C2 0.6831(5) 0.7360(6) 0.46279(12) 0.0310(15) Uani d 0.666(7) A 1
H H2 0.736892 0.667977 0.477030 0.037 Uiso calc 0.666(7) A 1
C C3 0.6915(5) 0.7248(7) 0.43202(13) 0.039(2) Uani d 0.666(7) A 1
H H3 0.753532 0.649277 0.420787 0.047 Uiso calc 0.666(7) A 1
C C4 0.5956(7) 0.8385(9) 0.42001(7) 0.046(2) Uani d 0.666(7) A 1
H H4 0.579632 0.859268 0.398829 0.056 Uiso calc 0.666(7) A 1
C C5 0.5279(6) 0.9201(8) 0.44336(14) 0.040(2) Uani d 0.666(7) A 1
H H5 0.455543 1.007747 0.441501 0.048 Uiso calc 0.666(7) A 1
C C1A 0.6195(16) 0.814(2) 0.46947(16) 0.0357(19) Uani d 0.334(7) A 2
H H1A 0.633804 0.802489 0.490908 0.043 Uiso calc 0.334(7) A 2
C C2A 0.6952(9) 0.7317(14) 0.4474(3) 0.0310(15) Uani d 0.334(7) A 2
H H2A 0.772102 0.652440 0.450570 0.037 Uiso calc 0.334(7) A 2
C C3A 0.6450(12) 0.7860(18) 0.42003(19) 0.039(2) Uani d 0.334(7) A 2
H H3A 0.678096 0.748136 0.400551 0.047 Uiso calc 0.334(7) A 2
C C4A 0.5383(11) 0.9017(17) 0.4252(3) 0.046(2) Uani d 0.334(7) A 2
H H4A 0.481684 0.957304 0.409988 0.056 Uiso calc 0.334(7) A 2
C C5A 0.5226(14) 0.9189(19) 0.4557(3) 0.040(2) Uani d 0.334(7) A 2
H H5A 0.454299 0.990947 0.465827 0.048 Uiso calc 0.334(7) A 2
C C6 0.3865(3) 0.5206(5) 0.41718(7) 0.0258(8) Uani d 1 . .
C C7 0.3080(4) 0.6077(5) 0.43866(7) 0.0297(9) Uani d 1 . .
H H7 0.236759 0.694502 0.434743 0.036 Uiso calc 1 . .
C C8 0.3495(4) 0.5481(5) 0.46672(8) 0.0339(9) Uani d 1 . .
H H8 0.312783 0.587107 0.485821 0.041 Uiso calc 1 . .
C C9 0.4530(4) 0.4280(5) 0.46280(8) 0.0319(9) Uani d 1 . .
H H9 0.502053 0.367060 0.478674 0.038 Uiso calc 1 . .
C C10 0.4771(4) 0.4098(5) 0.43228(7) 0.0279(8) Uani d 1 . .
H H10 0.545311 0.333379 0.423122 0.034 Uiso calc 1 . .
C C11 0.3788(4) 0.5450(5) 0.38538(7) 0.0271(8) Uani d 1 . .
C C12 0.4825(4) 0.4907(5) 0.36759(8) 0.0309(9) Uani d 1 . .
H H12 0.559850 0.442818 0.376174 0.037 Uiso calc 1 . .
C C13 0.4749(4) 0.5055(5) 0.33747(8) 0.0326(9) Uani d 1 . .
H H13 0.546303 0.466509 0.325738 0.039 Uiso calc 1 . .
C C14 0.3630(4) 0.5770(5) 0.32443(7) 0.0290(8) Uani d 1 . .
C C15 0.2619(4) 0.6370(5) 0.34228(7) 0.0309(9) Uani d 1 . .
H H15 0.186873 0.691251 0.333770 0.037 Uiso calc 1 . .
C C16 0.2682(4) 0.6192(5) 0.37221(7) 0.0300(9) Uani d 1 . .
H H16 0.196511 0.658035 0.383888 0.036 Uiso calc 1 . .
C C17 0.4136(4) 0.5112(5) 0.27598(8) 0.0318(9) Uani d 1 . .
H H17 0.475449 0.428943 0.283162 0.038 Uiso calc 1 . .
C C18 0.3996(4) 0.5342(5) 0.24447(7) 0.0267(8) Uani d 1 . .
C C19 0.4920(4) 0.4611(5) 0.22554(8) 0.0318(9) Uani d 1 . .
H H19 0.564591 0.397826 0.233249 0.038 Uiso calc 1 . .
C C20 0.4793(4) 0.4793(5) 0.19553(8) 0.0330(9) Uani d 1 . .
H H20 0.543157 0.430314 0.182773 0.040 Uiso calc 1 . .
C C21 0.3729(4) 0.5694(5) 0.18472(8) 0.0321(9) Uani d 1 . .
C C22 0.2802(4) 0.6460(5) 0.20288(8) 0.0323(9) Uani d 1 . .
H H22 0.208362 0.709972 0.195003 0.039 Uiso calc 1 . .
C C23 0.2942(4) 0.6279(5) 0.23271(8) 0.0316(9) Uani d 1 . .
H H23 0.231255 0.679942 0.245323 0.038 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.0214(3) 0.0270(3) 0.0329(2) -0.0033(3) 0.0021(2) -0.0016(2)
Cl1 0.0552(7) 0.0485(7) 0.0341(5) -0.0034(6) -0.0029(5) 0.0010(5)
N1 0.0298(18) 0.0277(18) 0.0332(15) -0.0038(16) -0.0029(13) 0.0023(13)
C1 0.034(5) 0.028(5) 0.045(2) -0.006(4) 0.005(2) -0.011(2)
C2 0.027(3) 0.027(3) 0.039(4) -0.010(2) -0.012(3) -0.003(3)
C3 0.025(4) 0.053(5) 0.038(4) -0.017(3) 0.004(3) -0.015(3)
C4 0.045(6) 0.052(6) 0.042(3) -0.017(5) -0.005(3) 0.012(3)
C5 0.031(3) 0.021(3) 0.067(7) 0.000(2) -0.005(4) 0.010(4)
C1A 0.034(5) 0.028(5) 0.045(2) -0.006(4) 0.005(2) -0.011(2)
C2A 0.027(3) 0.027(3) 0.039(4) -0.010(2) -0.012(3) -0.003(3)
C3A 0.025(4) 0.053(5) 0.038(4) -0.017(3) 0.004(3) -0.015(3)
C4A 0.045(6) 0.052(6) 0.042(3) -0.017(5) -0.005(3) 0.012(3)
C5A 0.031(3) 0.021(3) 0.067(7) 0.000(2) -0.005(4) 0.010(4)
C6 0.0174(19) 0.026(2) 0.0341(18) -0.0029(16) -0.0007(14) 0.0006(15)
C7 0.0172(19) 0.030(2) 0.0419(19) -0.0017(17) 0.0034(15) 0.0000(16)
C8 0.030(2) 0.038(3) 0.0332(18) -0.010(2) 0.0048(16) -0.0002(16)
C9 0.027(2) 0.034(2) 0.0351(18) -0.0068(19) -0.0032(15) 0.0058(16)
C10 0.026(2) 0.023(2) 0.0356(17) -0.0020(17) -0.0034(15) 0.0010(15)
C11 0.021(2) 0.023(2) 0.0373(18) -0.0019(17) -0.0010(15) -0.0002(15)
C12 0.022(2) 0.035(2) 0.0357(18) 0.0002(18) -0.0021(15) 0.0020(16)
C13 0.027(2) 0.037(2) 0.0336(18) 0.0003(19) 0.0021(15) -0.0006(16)
C14 0.029(2) 0.023(2) 0.0351(18) -0.0041(18) -0.0024(16) 0.0036(15)
C15 0.026(2) 0.025(2) 0.0412(18) 0.0032(19) -0.0073(16) 0.0014(16)
C16 0.027(2) 0.023(2) 0.0396(18) 0.0026(18) 0.0009(16) -0.0014(15)
C17 0.033(2) 0.023(2) 0.0394(19) 0.0002(19) -0.0063(17) 0.0014(16)
C18 0.028(2) 0.016(2) 0.0364(18) -0.0043(17) -0.0019(15) -0.0008(14)
C19 0.024(2) 0.027(2) 0.045(2) 0.0016(19) -0.0066(17) 0.0003(16)
C20 0.030(2) 0.027(2) 0.0421(19) -0.0035(19) 0.0040(17) -0.0049(16)
C21 0.036(2) 0.027(2) 0.0339(18) -0.0058(19) -0.0020(16) 0.0015(16)
C22 0.029(2) 0.027(2) 0.0405(18) 0.0014(19) -0.0068(16) 0.0019(17)
C23 0.029(2) 0.028(2) 0.0375(18) 0.0003(18) -0.0007(15) -0.0031(16)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A Fe1 C1A . . 41.3(2) ?
C4 Fe1 C5 . . 41.25(11) ?
C2A Fe1 C7 . . 173.8(4) ?
C4 Fe1 C7 . . 120.3(2) ?
C1A Fe1 C7 . . 139.3(4) ?
C5 Fe1 C7 . . 108.08(19) ?
C2A Fe1 C10 . . 113.8(3) ?
C4 Fe1 C10 . . 123.4(2) ?
C1A Fe1 C10 . . 142.7(4) ?
C5 Fe1 C10 . . 161.7(2) ?
C7 Fe1 C10 . . 68.99(16) ?
C4 Fe1 C3 . . 40.99(9) ?
C5 Fe1 C3 . . 68.85(13) ?
C7 Fe1 C3 . . 155.1(2) ?
C10 Fe1 C3 . . 105.79(16) ?
C2A Fe1 C9 . . 117.2(3) ?
C4 Fe1 C9 . . 161.1(2) ?
C1A Fe1 C9 . . 115.8(3) ?
C5 Fe1 C9 . . 156.3(2) ?
C7 Fe1 C9 . . 68.63(16) ?
C10 Fe1 C9 . . 41.01(14) ?
C3 Fe1 C9 . . 124.3(2) ?
C2A Fe1 C6 . . 137.5(4) ?
C4 Fe1 C6 . . 106.01(16) ?
C1A Fe1 C6 . . 175.3(4) ?
C5 Fe1 C6 . . 124.97(19) ?
C7 Fe1 C6 . . 41.08(14) ?
C10 Fe1 C6 . . 41.03(14) ?
C3 Fe1 C6 . . 119.10(17) ?
C9 Fe1 C6 . . 68.92(15) ?
C2A Fe1 C8 . . 144.8(4) ?
C4 Fe1 C8 . . 156.7(2) ?
C1A Fe1 C8 . . 114.5(4) ?
C5 Fe1 C8 . . 121.9(2) ?
C7 Fe1 C8 . . 40.99(14) ?
C10 Fe1 C8 . . 68.56(16) ?
C3 Fe1 C8 . . 161.6(2) ?
C9 Fe1 C8 . . 40.25(16) ?
C6 Fe1 C8 . . 68.88(14) ?
C4 Fe1 C1 . . 68.74(15) ?
C5 Fe1 C1 . . 40.74(12) ?
C7 Fe1 C1 . . 126.60(19) ?
C10 Fe1 C1 . . 155.2(2) ?
C3 Fe1 C1 . . 68.13(11) ?
C9 Fe1 C1 . . 121.19(19) ?
C6 Fe1 C1 . . 163.2(2) ?
C8 Fe1 C1 . . 109.23(18) ?
C2A Fe1 C3A . . 40.75(18) ?
C1A Fe1 C3A . . 68.6(3) ?
C7 Fe1 C3A . . 133.3(4) ?
C10 Fe1 C3A . . 112.4(3) ?
C9 Fe1 C3A . . 144.0(4) ?
C6 Fe1 C3A . . 107.8(3) ?
C8 Fe1 C3A . . 174.1(4) ?
C17 N1 C14 . . 120.4(3) ?
C5 C1 C2 . . 108.0 ?
C5 C1 Fe1 . . 68.20(19) ?
C2 C1 Fe1 . . 70.44(19) ?
C5 C1 H1 . . 126.0 ?
C2 C1 H1 . . 126.0 ?
Fe1 C1 H1 . . 126.0 ?
C1 C2 C3 . . 108.0 ?
C1 C2 Fe1 . . 69.3(2) ?
C3 C2 Fe1 . . 68.7(2) ?
C1 C2 H2 . . 126.0 ?
C3 C2 H2 . . 126.0 ?
Fe1 C2 H2 . . 126.0 ?
C4 C3 C2 . . 108.0 ?
C4 C3 Fe1 . . 68.3(2) ?
C2 C3 Fe1 . . 70.9(2) ?
C4 C3 H3 . . 126.0 ?
C2 C3 H3 . . 126.0 ?
Fe1 C3 H3 . . 126.0 ?
C3 C4 C5 . . 108.0 ?
C3 C4 Fe1 . . 70.74(19) ?
C5 C4 Fe1 . . 69.7(2) ?
C3 C4 H4 . . 126.0 ?
C5 C4 H4 . . 126.0 ?
Fe1 C4 H4 . . 126.0 ?
C1 C5 C4 . . 108.0 ?
C1 C5 Fe1 . . 71.1(2) ?
C4 C5 Fe1 . . 69.0(2) ?
C1 C5 H5 . . 126.0 ?
C4 C5 H5 . . 126.0 ?
Fe1 C5 H5 . . 126.0 ?
C2A C1A C5A . . 108.0 ?
C2A C1A Fe1 . . 69.3(5) ?
C5A C1A Fe1 . . 71.7(4) ?
C2A C1A H1A . . 126.0 ?
C5A C1A H1A . . 126.0 ?
Fe1 C1A H1A . . 126.0 ?
C1A C2A C3A . . 108.0 ?
C1A C2A Fe1 . . 69.4(6) ?
C3A C2A Fe1 . . 71.7(5) ?
C1A C2A H2A . . 126.0 ?
C3A C2A H2A . . 126.0 ?
Fe1 C2A H2A . . 126.0 ?
C4A C3A C2A . . 108.0 ?
C4A C3A Fe1 . . 71.3(5) ?
C2A C3A Fe1 . . 67.6(5) ?
C4A C3A H3A . . 126.0 ?
C2A C3A H3A . . 126.0 ?
Fe1 C3A H3A . . 126.0 ?
C5A C4A C3A . . 108.0 ?
C5A C4A Fe1 . . 68.9(6) ?
C3A C4A Fe1 . . 68.8(5) ?
C5A C4A H4A . . 126.0 ?
C3A C4A H4A . . 126.0 ?
Fe1 C4A H4A . . 126.0 ?
C4A C5A C1A . . 108.0 ?
C4A C5A Fe1 . . 71.3(5) ?
C1A C5A Fe1 . . 67.6(5) ?
C4A C5A H5A . . 126.0 ?
C1A C5A H5A . . 126.0 ?
Fe1 C5A H5A . . 126.0 ?
C10 C6 C7 . . 107.4(3) ?
C10 C6 C11 . . 126.2(3) ?
C7 C6 C11 . . 126.4(3) ?
C10 C6 Fe1 . . 69.2(2) ?
C7 C6 Fe1 . . 69.2(2) ?
C11 C6 Fe1 . . 125.3(3) ?
C8 C7 C6 . . 107.9(3) ?
C8 C7 Fe1 . . 69.9(2) ?
C6 C7 Fe1 . . 69.7(2) ?
C8 C7 H7 . . 126.0 ?
C6 C7 H7 . . 126.0 ?
Fe1 C7 H7 . . 126.0 ?
C9 C8 C7 . . 108.3(3) ?
C9 C8 Fe1 . . 69.7(2) ?
C7 C8 Fe1 . . 69.1(2) ?
C9 C8 H8 . . 125.8 ?
C7 C8 H8 . . 125.8 ?
Fe1 C8 H8 . . 125.8 ?
C8 C9 C10 . . 108.4(3) ?
C8 C9 Fe1 . . 70.1(2) ?
C10 C9 Fe1 . . 69.3(2) ?
C8 C9 H9 . . 125.8 ?
C10 C9 H9 . . 125.8 ?
Fe1 C9 H9 . . 125.8 ?
C9 C10 C6 . . 107.9(3) ?
C9 C10 Fe1 . . 69.7(2) ?
C6 C10 Fe1 . . 69.7(2) ?
C9 C10 H10 . . 126.0 ?
C6 C10 H10 . . 126.0 ?
Fe1 C10 H10 . . 126.0 ?
C16 C11 C12 . . 118.1(3) ?
C16 C11 C6 . . 121.7(3) ?
C12 C11 C6 . . 120.2(3) ?
C13 C12 C11 . . 121.2(4) ?
C13 C12 H12 . . 119.4 ?
C11 C12 H12 . . 119.4 ?
C12 C13 C14 . . 120.4(4) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C15 C14 C13 . . 118.3(3) ?
C15 C14 N1 . . 116.6(3) ?
C13 C14 N1 . . 125.1(3) ?
C16 C15 C14 . . 121.3(4) ?
C16 C15 H15 . . 119.3 ?
C14 C15 H15 . . 119.3 ?
C15 C16 C11 . . 120.7(4) ?
C15 C16 H16 . . 119.7 ?
C11 C16 H16 . . 119.7 ?
N1 C17 C18 . . 121.6(4) ?
N1 C17 H17 . . 119.2 ?
C18 C17 H17 . . 119.2 ?
C19 C18 C23 . . 118.6(3) ?
C19 C18 C17 . . 120.2(3) ?
C23 C18 C17 . . 121.3(3) ?
C20 C19 C18 . . 121.1(4) ?
C20 C19 H19 . . 119.5 ?
C18 C19 H19 . . 119.5 ?
C21 C20 C19 . . 118.8(4) ?
C21 C20 H20 . . 120.6 ?
C19 C20 H20 . . 120.6 ?
C20 C21 C22 . . 121.8(3) ?
C20 C21 Cl1 . . 119.2(3) ?
C22 C21 Cl1 . . 119.0(3) ?
C23 C22 C21 . . 119.0(4) ?
C23 C22 H22 . . 120.5 ?
C21 C22 H22 . . 120.5 ?
C22 C23 C18 . . 120.9(4) ?
C22 C23 H23 . . 119.6 ?
C18 C23 H23 . . 119.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C2A . 2.011(11) ?
Fe1 C4 . 2.011(5) ?
Fe1 C1A . 2.012(16) ?
Fe1 C5 . 2.020(6) ?
Fe1 C7 . 2.041(4) ?
Fe1 C10 . 2.041(4) ?
Fe1 C3 . 2.044(5) ?
Fe1 C9 . 2.045(4) ?
Fe1 C6 . 2.048(4) ?
Fe1 C8 . 2.051(4) ?
Fe1 C1 . 2.058(6) ?
Fe1 C3A . 2.065(11) ?
Cl1 C21 . 1.744(4) ?
N1 C17 . 1.272(5) ?
N1 C14 . 1.424(4) ?
C1 C5 . 1.4200 ?
C1 C2 . 1.4200 ?
C1 H1 . 1.0000 ?
C2 C3 . 1.4200 ?
C2 H2 . 1.0000 ?
C3 C4 . 1.4200 ?
C3 H3 . 1.0000 ?
C4 C5 . 1.4200 ?
C4 H4 . 1.0000 ?
C5 H5 . 1.0000 ?
C1A C2A . 1.4200 ?
C1A C5A . 1.4200 ?
C1A H1A . 1.0000 ?
C2A C3A . 1.4200 ?
C2A H2A . 1.0000 ?
C3A C4A . 1.4200 ?
C3A H3A . 1.0000 ?
C4A C5A . 1.4200 ?
C4A H4A . 1.0000 ?
C5A H5A . 1.0000 ?
C6 C10 . 1.433(5) ?
C6 C7 . 1.434(5) ?
C6 C11 . 1.476(5) ?
C7 C8 . 1.432(5) ?
C7 H7 . 1.0000 ?
C8 C9 . 1.409(6) ?
C8 H8 . 1.0000 ?
C9 C10 . 1.431(5) ?
C9 H9 . 1.0000 ?
C10 H10 . 1.0000 ?
C11 C16 . 1.394(5) ?
C11 C12 . 1.394(5) ?
C12 C13 . 1.391(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.393(5) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.390(5) ?
C15 C16 . 1.385(5) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.467(5) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.395(5) ?
C18 C23 . 1.396(5) ?
C19 C20 . 1.393(5) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.374(5) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.387(5) ?
C22 C23 . 1.386(5) ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 . . . . 0.0 ?
Fe1 C1 C2 C3 . . . . 58.00(19) ?
C5 C1 C2 Fe1 . . . . -58.00(19) ?
C1 C2 C3 C4 . . . . 0.0 ?
Fe1 C2 C3 C4 . . . . 58.4(2) ?
C1 C2 C3 Fe1 . . . . -58.4(2) ?
C2 C3 C4 C5 . . . . 0.0 ?
Fe1 C3 C4 C5 . . . . 60.0(2) ?
C2 C3 C4 Fe1 . . . . -60.0(2) ?
C2 C1 C5 C4 . . . . 0.0 ?
Fe1 C1 C5 C4 . . . . -59.4(2) ?
C2 C1 C5 Fe1 . . . . 59.4(2) ?
C3 C4 C5 C1 . . . . 0.0 ?
Fe1 C4 C5 C1 . . . . 60.66(17) ?
C3 C4 C5 Fe1 . . . . -60.66(17) ?
C5A C1A C2A C3A . . . . 0.0 ?
Fe1 C1A C2A C3A . . . . 61.6(4) ?
C5A C1A C2A Fe1 . . . . -61.6(4) ?
C1A C2A C3A C4A . . . . 0.0 ?
Fe1 C2A C3A C4A . . . . 60.1(5) ?
C1A C2A C3A Fe1 . . . . -60.1(5) ?
C2A C3A C4A C5A . . . . 0.0 ?
Fe1 C3A C4A C5A . . . . 57.8(6) ?
C2A C3A C4A Fe1 . . . . -57.8(6) ?
C3A C4A C5A C1A . . . . 0.0 ?
Fe1 C4A C5A C1A . . . . 57.7(4) ?
C3A C4A C5A Fe1 . . . . -57.7(4) ?
C2A C1A C5A C4A . . . . 0.0 ?
Fe1 C1A C5A C4A . . . . -60.1(5) ?
C2A C1A C5A Fe1 . . . . 60.1(5) ?
C10 C6 C7 C8 . . . . -0.8(4) ?
C11 C6 C7 C8 . . . . -178.9(4) ?
Fe1 C6 C7 C8 . . . . -59.7(3) ?
C10 C6 C7 Fe1 . . . . 58.9(3) ?
C11 C6 C7 Fe1 . . . . -119.2(4) ?
C6 C7 C8 C9 . . . . 0.8(4) ?
Fe1 C7 C8 C9 . . . . -58.8(3) ?
C6 C7 C8 Fe1 . . . . 59.6(3) ?
C7 C8 C9 C10 . . . . -0.4(4) ?
Fe1 C8 C9 C10 . . . . -58.9(3) ?
C7 C8 C9 Fe1 . . . . 58.5(3) ?
C8 C9 C10 C6 . . . . -0.1(4) ?
Fe1 C9 C10 C6 . . . . -59.5(3) ?
C8 C9 C10 Fe1 . . . . 59.4(3) ?
C7 C6 C10 C9 . . . . 0.6(4) ?
C11 C6 C10 C9 . . . . 178.6(4) ?
Fe1 C6 C10 C9 . . . . 59.4(3) ?
C7 C6 C10 Fe1 . . . . -58.8(3) ?
C11 C6 C10 Fe1 . . . . 119.2(4) ?
C10 C6 C11 C16 . . . . 163.4(4) ?
C7 C6 C11 C16 . . . . -18.9(6) ?
Fe1 C6 C11 C16 . . . . -107.8(4) ?
C10 C6 C11 C12 . . . . -15.5(6) ?
C7 C6 C11 C12 . . . . 162.2(4) ?
Fe1 C6 C11 C12 . . . . 73.3(5) ?
C16 C11 C12 C13 . . . . -1.8(6) ?
C6 C11 C12 C13 . . . . 177.1(4) ?
C11 C12 C13 C14 . . . . 0.7(6) ?
C12 C13 C14 C15 . . . . 1.7(6) ?
C12 C13 C14 N1 . . . . 179.8(4) ?
C17 N1 C14 C15 . . . . -162.1(4) ?
C17 N1 C14 C13 . . . . 19.8(6) ?
C13 C14 C15 C16 . . . . -3.1(6) ?
N1 C14 C15 C16 . . . . 178.7(3) ?
C14 C15 C16 C11 . . . . 2.0(6) ?
C12 C11 C16 C15 . . . . 0.5(6) ?
C6 C11 C16 C15 . . . . -178.4(4) ?
C14 N1 C17 C18 . . . . -178.4(3) ?
N1 C17 C18 C19 . . . . 168.2(4) ?
N1 C17 C18 C23 . . . . -12.3(6) ?
C23 C18 C19 C20 . . . . -0.5(6) ?
C17 C18 C19 C20 . . . . 179.0(4) ?
C18 C19 C20 C21 . . . . -0.8(6) ?
C19 C20 C21 C22 . . . . 1.8(6) ?
C19 C20 C21 Cl1 . . . . -176.9(3) ?
C20 C21 C22 C23 . . . . -1.4(6) ?
Cl1 C21 C22 C23 . . . . 177.3(3) ?
C21 C22 C23 C18 . . . . 0.0(6) ?
C19 C18 C23 C22 . . . . 0.9(6) ?
C17 C18 C23 C22 . . . . -178.7(4) ?
_cod_database_fobs_code 2243889