#------------------------------------------------------------------------------
#$Date: 2019-10-25 07:02:28 +0300 (Fri, 25 Oct 2019) $
#$Revision: 219510 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021795.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_2021795
loop_
_publ_author_name
'Clendening, Reese A.'
'Zeller, Matthias'
'Ren, Tong'
_publ_section_title
;
Crystal structures of two
(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)iron(III)
complexes
;
_journal_coeditor_code CU3157
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619013925
_journal_volume 75
_journal_year 2019
_chemical_absolute_configuration unk
_chemical_formula_iupac '[Fe Cl2 (C16 H36 N4)] Cl'
_chemical_formula_moiety 'C16 H36 Cl2 Fe N4 +, Cl -'
_chemical_formula_sum 'C16 H36 Cl3 Fe N4'
_chemical_formula_weight 446.69
_chemical_name_systematic
;
Dichlorido(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)iron(III)
chloride
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 43
_space_group_name_Hall 'F 2 -2d'
_space_group_name_H-M_alt 'F d d 2'
_symmetry_space_group_name_Hall 'F 2 -2d'
_symmetry_space_group_name_H-M 'F d d 2'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_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 34.5658(16)
_cell_length_b 9.3832(4)
_cell_length_c 12.5209(6)
_cell_measurement_reflns_used 9904
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 34.3886
_cell_measurement_theta_min 2.7761
_cell_volume 4061.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015) and
SHELXLE (H\"ubschle et al., 2011)
;
_computing_structure_solution
;
SHELXM (Sheldrick, 2008)
;
_diffrn_ambient_temperature 150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Bruker D8 Quest CMOS'
_diffrn_measurement_method 'omega and phi scans'
_diffrn_radiation_monochromator 'Triumph curved graphite crystal'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0418
_diffrn_reflns_av_unetI/netI 0.0369
_diffrn_reflns_limit_h_max 54
_diffrn_reflns_limit_h_min -54
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 17097
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 34.412
_diffrn_reflns_theta_min 2.776
_diffrn_source 'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu 1.144
_exptl_absorpt_correction_T_max 0.7468
_exptl_absorpt_correction_T_min 0.5952
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(Krause et al., 2015)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.461
_exptl_crystal_description Plate
_exptl_crystal_F_000 1896
_exptl_crystal_size_max 0.180
_exptl_crystal_size_mid 0.170
_exptl_crystal_size_min 0.050
_refine_diff_density_max 0.864
_refine_diff_density_min -0.584
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack 0.004(13)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.057
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 120
_refine_ls_number_reflns 4166
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.056
_refine_ls_R_factor_all 0.0281
_refine_ls_R_factor_gt 0.0249
_refine_ls_shift/su_max 0.030
_refine_ls_shift/su_mean 0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0621
_refine_ls_wR_factor_ref 0.0637
_reflns_number_gt 3897
_reflns_number_total 4166
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file cu3157sup1.cif
_cod_data_source_block 1
_cod_database_code 2021795
_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 0.821
_shelx_estimated_absorpt_t_max 0.945
_shelx_hkl_file
;
0 2 0 0.39 0.11
0 2 0 0.55 0.11
0 -2 0 0.48 0.11
0 -2 0 0.35 0.11
0 2 0 0.39 0.13
0 4 0 897.66 44.69
0 4 0 851.33 44.67
0 6 0 0.09 0.18
0 6 0 0.00 0.20
0 -8 0 129.04 6.49
0 8 0 125.47 6.48
0 8 0 113.14 6.42
0 10 0 -0.12 0.31
0 -10 0 0.05 0.35
0 -12 0 113.40 6.27
0 12 0 116.70 6.17
0 -14 0 -0.23 0.70
0 14 0 0.87 0.64
0 0 2 0.95 0.13
0 0 -2 0.48 0.32
0 0 2 0.69 0.35
0 0 -2 0.60 0.10
0 -2 -2 132.44 6.65
0 2 2 133.83 6.68
0 -2 2 147.88 6.67
0 -2 -2 114.28 6.66
0 -2 2 143.67 6.83
0 2 2 139.79 6.88
0 2 -2 120.50 6.79
0 2 -2 120.84 6.66
0 -2 -2 115.91 6.87
0 2 -2 116.85 6.63
0 -2 2 138.60 6.63
0 4 2 -0.01 0.15
0 4 2 0.38 0.20
0 4 2 0.38 0.36
0 4 -2 0.21 0.14
0 4 -2 0.17 0.17
0 -4 -2 0.47 0.37
0 -4 2 0.01 0.26
0 4 -2 0.01 0.26
0 -4 2 0.25 0.16
0 -4 -2 -0.25 0.19
0 6 -2 11.35 0.70
0 6 2 8.23 0.72
0 6 2 8.97 0.66
0 -6 -2 8.98 0.91
0 6 -2 9.56 0.68
0 6 2 9.27 0.90
0 8 2 0.24 0.32
0 8 2 0.17 0.25
0 -8 2 0.45 0.29
0 8 -2 -0.23 0.26
0 10 -2 67.10 3.95
0 -10 2 82.66 4.02
0 -10 -2 66.69 4.03
0 10 2 73.53 3.92
0 -12 2 0.51 0.52
0 12 2 0.18 0.40
0 12 -2 0.46 0.43
0 -12 -2 0.20 0.54
0 -14 -2 13.35 1.54
0 14 2 10.91 1.53
0 -14 2 11.98 1.80
0 -14 2 9.70 1.33
0 0 -4 919.21 48.35
0 0 4 955.88 48.75
0 0 -4 915.67 48.36
0 0 -4 1000.00 48.76
0 -2 4 -0.09 0.13
0 -2 -4 0.63 0.55
0 2 4 -0.15 0.13
0 2 -4 0.06 0.42
0 -2 4 -0.13 0.41
0 2 4 -0.01 0.14
0 -4 4 143.85 7.89
0 4 4 133.47 7.62
0 4 4 149.92 7.57
0 -4 4 165.10 7.54
0 4 -4 154.83 7.90
0 -4 -4 138.44 7.96
0 4 -4 147.29 7.60
0 -4 4 140.58 7.53
0 4 4 146.74 8.01
0 -6 4 0.04 0.43
0 6 -4 0.03 0.20
0 -6 -4 -0.64 0.55
0 6 -4 -0.06 0.40
0 6 4 -0.19 0.52
0 6 4 0.17 0.19
0 -6 4 0.06 0.20
0 8 4 30.36 2.01
0 8 4 30.75 2.45
0 -8 -4 32.61 2.35
0 8 4 32.55 1.89
0 -8 4 39.02 1.94
0 8 -4 33.50 1.94
0 10 4 -0.28 0.29
0 10 4 0.01 0.05
0 -10 4 -0.12 0.38
0 10 -4 -0.20 0.32
0 -10 -4 0.36 0.42
0 -12 4 5.24 0.73
0 12 4 4.61 0.61
0 -12 -4 7.00 1.17
0 -12 4 5.63 0.72
0 -14 4 -0.50 0.58
0 -14 -4 -0.09 0.76
0 0 6 0.02 0.15
0 0 6 0.36 0.65
0 0 -6 0.08 0.66
0 0 -6 0.17 0.14
0 0 6 0.08 0.13
0 -2 6 238.10 12.72
0 2 6 236.09 12.78
0 -2 6 234.29 12.17
0 2 6 231.46 12.14
0 2 -6 243.68 12.73
0 2 6 224.52 12.18
0 -2 -6 249.44 12.81
0 4 6 0.08 0.18
0 4 -6 0.64 0.63
0 4 6 0.13 0.58
0 -4 -6 0.00 0.68
0 -4 6 -0.02 0.18
0 -4 6 0.24 0.63
0 4 6 -0.04 0.20
0 -6 -6 136.64 8.34
0 -6 6 155.86 8.26
0 6 6 155.48 8.46
0 6 6 145.15 7.85
0 -6 6 151.89 7.81
0 6 -6 144.67 8.21
0 6 6 155.40 7.74
0 8 6 0.38 0.26
0 8 6 -0.22 0.33
0 -8 6 0.50 0.29
0 -8 -6 -0.42 0.91
0 8 -6 0.25 0.58
0 -8 6 0.08 0.61
0 8 6 -0.19 0.90
0 -8 6 0.50 0.30
0 10 6 61.42 3.40
0 10 6 53.77 4.71
0 -10 6 64.59 3.42
0 -10 -6 68.14 3.67
0 -10 -6 62.61 4.15
0 -10 6 60.71 3.49
0 12 6 0.54 0.43
0 -12 6 -0.27 0.52
0 -12 -6 0.57 0.62
0 -14 -6 15.34 1.84
0 -14 6 16.96 1.54
0 0 8 505.34 26.54
0 0 -8 504.82 26.50
0 0 -8 548.61 27.37
0 0 8 546.01 27.38
0 0 -8 489.05 26.50
0 -2 -8 -0.32 0.85
0 2 8 0.72 0.83
0 -2 8 0.63 0.82
0 -2 8 0.17 0.20
0 2 -8 0.62 0.89
0 2 8 0.12 0.20
0 2 8 0.06 0.20
0 -4 8 15.70 2.02
0 4 -8 15.78 1.95
0 -4 -8 17.10 2.09
0 -4 8 15.00 0.98
0 4 8 13.19 2.04
0 4 8 14.15 0.93
0 4 8 14.30 1.02
0 6 8 0.82 1.07
0 6 -8 -0.11 0.82
0 6 8 0.07 0.23
0 -6 8 0.12 0.28
0 6 8 0.23 0.33
0 -6 8 0.45 0.89
0 -6 -8 0.48 1.04
0 -8 -8 29.45 3.07
0 -8 8 27.67 1.76
0 -8 8 25.97 2.58
0 -8 -8 29.35 1.91
0 8 8 30.00 1.68
0 -10 -8 0.36 0.51
0 10 8 -0.07 0.36
0 -10 8 -0.05 0.40
0 -12 -8 26.23 2.20
0 -12 8 31.95 2.02
0 0 10 0.09 0.23
0 0 -10 -0.60 1.00
0 0 -10 -0.34 0.18
0 0 10 1.21 1.07
0 2 10 180.16 9.16
0 -2 -10 170.68 10.23
0 -2 -10 162.01 9.16
0 2 10 186.99 10.37
0 2 -10 169.40 10.17
0 -2 10 184.32 9.20
0 -2 10 184.17 10.28
0 4 10 -0.14 0.26
0 4 10 0.07 1.22
0 -4 10 1.66 1.29
0 4 -10 -0.91 0.96
0 -4 -10 -0.81 1.15
0 -4 10 0.12 0.27
0 -4 -10 0.20 0.32
0 6 10 64.26 3.76
0 -6 10 69.98 4.91
0 6 -10 78.90 5.42
0 -6 -10 69.07 3.86
0 -6 -10 72.94 5.18
0 -6 10 65.58 3.79
0 -8 10 -0.23 0.33
0 -8 -10 -0.14 0.42
0 8 10 -0.45 0.33
0 -10 -10 30.51 3.17
0 -10 10 36.25 2.71
0 -12 10 -1.24 0.53
0 -12 -10 -0.58 0.69
0 0 -12 149.23 7.52
0 0 -12 153.62 9.07
0 0 12 138.67 7.59
0 0 12 138.63 9.01
0 -2 -12 0.55 1.45
0 2 -12 -1.76 1.37
0 -2 -12 0.21 0.28
0 -2 12 0.67 1.56
0 2 12 -0.29 0.28
0 2 12 0.02 1.49
0 -2 12 -0.46 0.27
0 -4 -12 81.47 5.56
0 -4 12 59.67 5.22
0 -4 12 64.24 3.73
0 4 12 66.59 3.67
0 -4 -12 72.43 3.76
0 4 -12 70.35 5.28
0 4 12 61.61 5.83
0 6 12 -0.05 0.32
0 -6 12 0.57 0.37
0 -6 -12 0.18 0.39
0 -8 -12 21.17 1.59
0 -8 12 18.80 1.42
0 8 12 16.51 1.26
0 -10 -12 -0.36 0.64
0 -10 12 0.15 0.50
0 0 14 -0.29 0.34
0 0 14 0.43 1.92
0 0 -14 0.87 1.96
0 -2 14 60.97 3.48
0 2 14 61.92 3.45
0 -2 -14 58.02 5.52
0 -2 14 63.75 5.74
0 2 -14 61.97 5.54
0 -2 -14 66.51 3.46
0 4 14 -0.37 0.37
0 -4 14 0.39 0.39
0 -4 -14 0.47 0.41
0 -6 14 30.80 1.97
0 6 14 31.84 1.84
0 -6 -14 27.02 1.99
0 -8 -14 -0.17 0.65
0 -8 14 -0.51 0.49
0 -10 14 31.74 2.36
0 -10 -14 39.38 2.66
0 0 16 168.72 8.90
0 2 16 -0.16 0.47
0 -2 16 -0.06 0.43
0 4 16 14.52 1.26
0 -4 16 15.22 1.29
0 -4 -16 13.43 1.31
0 -6 16 -0.05 0.50
0 -6 -16 -0.45 0.64
0 -8 16 4.11 0.80
0 -8 -16 2.54 0.89
0 0 18 0.05 0.60
0 2 18 15.80 1.54
0 -2 18 15.86 1.49
0 -4 18 0.06 0.58
0 -6 18 41.89 2.74
1 -1 1 393.96 19.49
1 -1 1 373.51 19.57
-1 -1 -1 366.35 19.49
-1 -1 -1 365.13 19.59
1 -1 -1 371.86 19.49
-1 -1 1 386.43 19.49
-1 -1 1 412.98 19.56
1 -1 -1 382.94 19.59
1 -3 1 8.57 0.60
-1 3 1 9.11 0.59
1 3 -1 10.73 0.60
1 3 -1 11.51 0.60
1 -3 1 8.30 0.70
-1 -3 -1 10.20 0.74
1 -3 1 9.68 0.59
-1 -3 -1 11.37 0.59
-1 3 1 8.79 0.79
-1 3 1 8.40 0.62
1 -3 -1 10.41 0.80
1 3 1 10.23 0.59
1 3 1 10.50 0.75
-1 3 -1 10.36 0.69
1 -3 -1 11.46 0.60
-1 -3 1 9.64 0.60
1 3 1 8.59 0.62
-1 3 -1 10.87 0.61
-1 -3 1 9.36 0.59
-1 -5 -1 143.27 7.93
-1 5 1 136.62 7.93
-1 5 1 153.34 7.91
1 5 -1 150.18 7.91
1 5 -1 172.44 7.93
-1 5 1 150.33 8.00
-1 5 -1 158.05 7.93
-1 5 -1 154.41 7.92
1 5 1 139.26 7.94
1 5 1 167.89 7.95
1 5 1 158.46 7.90
-1 7 1 14.57 0.98
1 7 -1 16.80 1.02
1 7 -1 15.29 0.97
1 -7 1 14.76 1.02
-1 7 1 13.92 1.03
1 7 1 14.86 1.04
-1 7 -1 16.74 0.99
1 7 1 13.68 0.95
-1 9 1 21.21 1.31
1 9 -1 18.31 1.29
1 -9 1 20.83 1.38
-1 9 -1 19.25 1.31
1 9 1 22.01 1.30
-1 -9 1 23.33 1.40
1 9 1 21.41 1.41
1 -9 -1 17.78 1.39
1 11 -1 10.46 0.96
-1 -11 -1 10.63 1.11
-1 11 1 12.20 0.98
1 -11 1 12.57 1.11
-1 -11 1 14.52 1.15
-1 11 -1 10.08 0.97
1 -11 -1 9.80 1.10
1 11 1 11.05 0.95
-1 13 1 10.78 1.14
1 13 -1 11.45 1.19
-1 -13 -1 8.62 1.30
1 -13 1 11.35 1.34
-1 -13 1 11.60 1.34
1 13 1 12.35 1.16
1 -13 -1 10.56 1.36
-1 13 -1 9.94 1.14
1 -1 3 9.85 0.62
1 -1 3 9.33 1.03
1 1 -3 13.19 1.10
-1 -1 -3 11.84 1.12
1 1 -3 11.99 0.63
-1 1 3 9.48 1.08
-1 -1 -3 11.63 0.60
-1 1 3 9.21 0.62
-1 -1 -3 11.74 0.63
1 -1 -3 11.48 0.63
-1 -1 3 9.62 1.04
1 1 3 9.38 0.62
1 -1 -3 11.76 1.14
1 1 3 9.43 1.07
1 -1 -3 12.06 0.62
1 1 3 9.93 0.60
-1 1 -3 11.60 1.06
-1 -1 3 9.81 0.62
-1 3 3 257.77 12.59
-1 -3 -3 260.24 12.58
1 3 -3 265.31 12.83
1 -3 3 241.51 12.56
-1 3 3 244.38 12.91
-1 3 3 223.95 12.62
1 3 -3 249.37 12.60
1 -3 3 245.48 12.83
-1 -3 -3 249.58 12.90
1 3 -3 221.74 12.55
1 3 3 246.84 12.89
1 3 3 230.19 12.62
-1 3 -3 248.89 12.82
-1 3 -3 237.16 12.60
-1 -3 3 242.23 12.81
1 -3 -3 235.86 12.88
-1 -3 3 249.19 12.56
1 -3 -3 259.56 12.59
1 3 3 255.49 12.58
1 5 -3 408.86 21.11
1 5 -3 470.96 21.25
-1 5 3 362.45 21.13
-1 -5 -3 397.91 21.35
1 -5 3 382.36 21.24
1 5 -3 436.81 21.08
-1 5 3 427.44 21.10
-1 5 3 418.61 21.41
-1 -5 3 401.45 21.22
-1 5 -3 410.63 21.11
1 5 3 425.43 21.08
1 5 3 424.44 21.38
1 5 3 369.94 21.14
-1 5 -3 440.29 21.27
1 -5 -3 397.28 21.37
1 7 -3 116.49 6.18
-1 7 3 106.97 6.21
-1 7 3 121.13 6.43
-1 -7 -3 113.89 6.37
-1 7 3 120.37 6.15
1 7 -3 133.51 6.16
1 7 3 118.71 6.38
1 7 3 107.24 6.22
1 -7 -3 111.97 6.40
-1 7 -3 120.26 6.18
1 7 3 122.90 6.14
1 -9 3 66.89 3.44
1 9 -3 57.55 3.38
-1 9 3 63.36 3.36
1 9 3 57.08 3.47
1 9 3 62.65 3.34
1 -9 -3 57.81 3.48
-1 -9 3 67.78 3.45
-1 9 -3 60.90 3.41
-1 -11 -3 2.49 0.57
-1 11 3 3.31 0.49
1 11 -3 2.79 0.52
1 -11 3 3.35 0.56
-1 -11 3 3.55 0.57
1 11 3 3.04 0.48
-1 11 -3 2.96 0.52
1 -11 -3 2.64 0.62
-1 13 3 4.36 0.67
-1 -13 -3 3.39 0.80
1 -13 3 4.55 0.78
-1 -13 3 5.24 0.79
1 -13 -3 3.95 0.81
1 13 3 4.50 0.66
-1 -13 3 4.00 0.72
1 1 -5 10.03 1.38
-1 -1 -5 10.34 1.42
-1 1 5 15.34 1.52
1 -1 5 14.53 0.81
-1 1 5 14.42 0.81
1 -1 5 14.70 1.50
-1 1 5 14.10 0.80
1 1 5 14.19 0.81
1 -1 -5 11.84 1.48
-1 -1 5 15.24 1.51
-1 1 -5 10.27 1.39
1 1 5 14.53 0.79
-1 -1 5 13.94 0.81
1 1 5 13.43 1.46
1 -3 5 90.95 5.01
1 3 -5 83.56 4.96
-1 -3 -5 84.59 5.05
1 -3 5 87.90 4.52
-1 3 5 84.17 4.54
-1 -3 -5 79.78 4.48
-1 3 5 92.82 4.50
1 3 5 84.92 4.55
1 3 5 94.80 4.49
-1 -3 5 86.91 4.52
-1 -3 5 91.01 4.99
1 -3 -5 81.49 5.02
-1 3 -5 79.95 4.94
1 -5 5 124.14 7.30
1 5 -5 127.22 6.91
-1 -5 -5 120.72 7.02
-1 5 5 133.87 7.12
-1 5 5 119.30 6.58
-1 5 5 133.56 6.52
1 5 5 137.34 6.51
1 5 5 121.24 6.59
-1 -5 5 126.71 7.12
-1 5 -5 122.63 6.90
1 -5 -5 117.60 7.01
1 5 5 127.22 7.06
-1 5 -5 122.52 6.55
-1 -5 5 122.41 6.55
-1 7 5 42.23 2.15
1 7 -5 39.68 2.44
-1 7 5 41.21 2.82
1 -7 5 36.82 2.46
1 7 -5 36.07 2.19
-1 -7 -5 34.80 2.73
-1 7 -5 37.00 2.49
1 7 5 40.46 2.81
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50 4 -4 2.20 0.88
50 -4 4 3.41 0.91
50 -4 -4 2.06 0.91
-50 4 -4 2.70 0.74
50 4 4 3.02 0.96
50 0 -6 18.69 1.87
-50 0 6 17.75 1.53
50 0 6 17.48 1.81
50 2 -6 0.73 0.81
-50 2 6 1.46 0.66
50 -2 6 1.84 0.81
50 2 6 2.38 0.84
50 -2 -6 1.98 0.87
-50 -2 6 -0.24 0.61
50 4 -6 8.02 1.20
50 -4 6 10.50 1.52
-50 4 6 7.55 0.99
50 4 6 8.94 1.25
50 -4 -6 7.28 1.24
50 0 -8 -1.26 0.78
50 0 8 -1.40 0.80
-50 0 8 0.38 0.67
-51 1 1 11.37 1.22
51 1 -1 10.79 1.52
51 -1 1 11.44 1.51
51 1 1 12.36 1.56
-51 1 -1 11.20 1.38
51 -1 -1 11.67 1.57
51 -3 1 10.72 1.56
51 3 -1 9.89 1.53
-51 3 1 8.03 1.24
-51 3 -1 11.85 1.25
51 -3 -1 10.06 1.55
51 3 1 9.89 1.52
51 5 -1 2.81 0.91
-51 5 1 1.93 0.74
51 -5 1 1.56 0.86
51 5 1 1.36 0.90
-51 5 -1 1.53 0.72
51 -5 -1 3.18 0.98
51 1 -3 4.39 0.95
51 -1 3 4.44 0.97
-51 1 3 5.62 0.78
51 1 3 6.09 1.06
51 -1 -3 4.53 1.02
-51 -1 3 6.15 0.77
51 -3 3 4.15 0.97
51 3 -3 4.47 0.96
-51 3 3 4.00 0.75
51 -3 -3 5.02 1.05
-51 3 -3 4.06 0.85
51 3 3 4.12 0.96
51 5 -3 9.85 1.67
-51 5 3 10.29 1.15
51 -5 3 10.58 1.62
-51 5 -3 11.48 1.43
51 5 3 14.67 1.78
51 -5 -3 12.09 1.85
-51 1 5 2.19 0.71
51 1 -5 4.44 0.92
51 -1 5 1.56 0.85
-51 -1 5 1.22 0.68
51 -1 -5 4.05 0.96
51 1 5 3.24 0.92
-51 3 5 4.77 0.82
51 3 -5 3.30 0.93
51 -3 5 4.20 0.94
51 -3 -5 2.01 0.96
51 3 5 5.78 1.02
51 -1 7 13.93 1.75
51 1 -7 16.98 1.80
-51 1 7 14.60 1.49
51 -1 -7 15.98 1.77
51 1 7 14.96 1.77
-51 -1 7 13.29 1.48
52 0 0 59.69 3.79
-52 2 0 3.17 0.72
52 2 0 2.85 0.91
52 -2 0 1.98 0.83
52 4 0 14.93 1.80
-52 4 0 16.14 1.54
52 -4 0 16.73 1.84
52 0 -2 0.67 0.84
52 0 2 0.31 0.76
52 -2 2 11.79 1.58
52 2 -2 10.16 1.53
-52 2 2 9.25 1.20
52 2 2 11.11 1.53
52 -2 -2 6.59 1.14
52 -4 2 -0.99 0.78
-52 4 2 0.71 0.70
52 4 -2 0.42 0.83
52 -4 -2 0.10 0.83
-52 4 -2 -0.65 0.67
52 4 2 0.10 0.82
52 0 4 1.40 0.80
52 0 -4 0.38 0.77
-52 0 4 0.15 0.61
-52 2 4 2.66 0.71
52 2 -4 3.37 0.93
52 -2 4 2.27 0.90
52 2 4 3.46 0.96
52 -2 -4 3.08 0.92
52 0 6 -0.29 0.76
-52 0 6 -1.07 0.62
52 0 -6 -0.27 0.81
-53 1 1 5.45 0.78
53 -1 1 3.67 1.01
53 1 -1 4.36 1.00
53 -1 -1 4.97 1.04
53 1 1 4.70 1.02
53 3 -1 1.20 0.84
-53 3 1 1.38 0.69
53 -3 1 0.91 0.84
53 3 1 1.77 0.90
53 -3 -1 1.56 0.85
-53 3 -1 1.66 0.70
53 -1 3 4.91 1.01
53 1 -3 6.58 1.08
-53 1 3 4.54 0.76
53 -1 -3 4.45 1.05
53 1 3 5.53 1.08
53 -3 3 10.84 1.64
53 3 -3 9.67 1.60
-53 3 3 10.16 1.30
53 3 3 7.95 1.25
53 -3 -3 8.51 1.25
53 -1 5 10.37 1.57
-53 1 5 8.49 1.00
53 1 -5 9.10 1.53
53 -1 -5 6.93 1.24
53 1 5 7.99 1.21
-53 -1 5 7.67 0.94
54 0 0 1.02 0.77
54 -2 0 8.24 1.24
-54 2 0 8.37 1.01
54 2 0 8.61 1.24
54 0 -2 15.81 1.83
54 0 2 16.18 1.85
-54 2 2 2.66 0.74
54 2 -2 3.49 1.01
54 -2 2 3.81 0.96
54 -2 -2 3.30 0.96
54 2 2 2.47 0.90
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 29991
_shelx_res_file
;
TITL RAC1027 in Fdd2
RAC1027_0m.res
created by SHELXL-2018/3 at 11:36:15 on 05-Oct-2019
CELL 0.71073 34.5658 9.3832 12.5209 90.000 90.000 90.000
ZERR 8.00 0.0016 0.0004 0.0006 0.000 0.000 0.000
LATT -4
SYMM -X, -Y, Z
SYMM 0.25+X, 0.25-Y, 0.25+Z
SYMM 0.25-X, 0.25+Y, 0.25+Z
SFAC C H N CL FE
UNIT 128 288 32 24 8
LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
TEMP -123.140
SIZE 0.05 0.17 0.18
L.S. 4
BOND $H
ACTA
CONF
HTAB
EQIV $2 x, y+1/2, z+1/2
HTAB N1 Cl2_$2
HTAB N2 Cl2
FMAP 2
PLAN 20
OMIT 4 0 0
TWIN
SADI N1 H1 N2 H2
WGHT 0.032700
BASF 0.00381
FVAR 0.07220
FE1 5 0.000000 0.500000 0.471765 10.50000 0.01000 0.01121 =
0.00952 0.00000 0.00000 0.00018
CL1 4 0.040661 0.593993 0.599723 11.00000 0.01758 0.02242 =
0.01340 -0.00439 -0.00299 -0.00021
N1 3 -0.019799 0.719840 0.437645 11.00000 0.01123 0.01336 =
0.01142 -0.00110 -0.00017 0.00094
REM AFIX 13
H1 2 -0.009983 0.760008 0.492982 11.00000 -1.20000
REM AFIX 0
N2 3 0.043596 0.556778 0.350093 11.00000 0.01084 0.01146 =
0.01156 0.00033 -0.00053 0.00009
REM AFIX 13
H2 2 0.035245 0.532676 0.289665 11.00000 -1.20000
REM AFIX 0
C1 1 0.002320 0.768059 0.342772 11.00000 0.01357 0.01204 =
0.01612 0.00245 0.00199 0.00178
AFIX 23
H1A 2 0.002287 0.873496 0.339879 11.00000 -1.20000
H1AB 2 -0.010308 0.732065 0.277130 11.00000 -1.20000
AFIX 0
C2 1 0.043568 0.714669 0.347260 11.00000 0.01305 0.01124 =
0.01798 0.00134 0.00095 -0.00084
AFIX 23
H2A 2 0.057976 0.748405 0.283775 11.00000 -1.20000
H2AB 2 0.056538 0.752492 0.411806 11.00000 -1.20000
MOLE 2
AFIX 0
C3 1 0.083204 0.496284 0.365082 11.00000 0.01009 0.01507 =
0.01380 0.00177 0.00060 0.00027
AFIX 13
H3 2 0.091517 0.515461 0.440218 11.00000 -1.20000
AFIX 0
C4 1 0.082778 0.334652 0.347884 11.00000 0.01258 0.01500 =
0.01593 0.00064 0.00303 0.00200
AFIX 23
H4A 2 0.070712 0.315941 0.277559 11.00000 -1.20000
H4AB 2 0.109969 0.302072 0.343351 11.00000 -1.20000
AFIX 0
C5 1 0.062166 0.241625 0.430604 11.00000 0.01147 0.01341 =
0.01375 0.00142 0.00063 0.00285
C6 1 0.113268 0.561510 0.289657 11.00000 0.01416 0.01938 =
0.02437 0.00512 0.00567 0.00100
AFIX 137
H6A 2 0.105473 0.544654 0.215473 11.00000 -1.50000
H6B 2 0.138525 0.517310 0.302598 11.00000 -1.50000
H6C 2 0.115042 0.664296 0.302647 11.00000 -1.50000
AFIX 0
C7 1 0.079631 0.257889 0.541834 11.00000 0.01811 0.02019 =
0.01652 0.00183 -0.00419 0.00212
AFIX 137
H7A 2 0.107197 0.233676 0.539414 11.00000 -1.50000
H7B 2 0.066338 0.193831 0.591581 11.00000 -1.50000
H7C 2 0.076579 0.356608 0.565959 11.00000 -1.50000
AFIX 0
C8 1 0.067053 0.084182 0.397810 11.00000 0.01746 0.01401 =
0.02104 0.00079 0.00167 0.00498
AFIX 137
H8A 2 0.059364 0.072337 0.322999 11.00000 -1.50000
H8B 2 0.050716 0.024097 0.443246 11.00000 -1.50000
H8C 2 0.094184 0.056091 0.406353 11.00000 -1.50000
AFIX 0
CL2 4 0.000000 0.500000 0.119776 10.50000 0.02668 0.02260 =
0.01375 0.00000 0.00000 -0.00696
HKLF 4
REM RAC1027 in Fdd2
REM wR2 = 0.0637, GooF = S = 1.057, Restrained GooF = 1.056 for all data
REM R1 = 0.0249 for 3897 Fo > 4sig(Fo) and 0.0281 for all 4166 data
REM 120 parameters refined using 2 restraints
END
WGHT 0.0326 0.0000
REM Instructions for potential hydrogen bonds
HTAB N1 Cl1
HTAB N1 Cl2_$2
HTAB N2 Cl2
EQIV $3 -x, -y+3/2, z-1/2
HTAB C1 Cl1_$3
HTAB C1 Cl2
HTAB C2 Cl1
HTAB C3 Cl1
EQIV $4 x, y-1/2, z+1/2
HTAB C7 Cl2_$4
HTAB C7 Cl1
EQIV $5 x, y-1/2, z-1/2
HTAB C8 Cl1_$5
HTAB C8 Cl2_$4
REM Highest difference peak 0.864, deepest hole -0.584, 1-sigma level 0.070
Q1 1 0.0000 0.5000 0.5325 10.50000 0.05 0.86
Q2 1 0.0000 0.5000 0.4128 10.50000 0.05 0.83
Q3 1 0.0362 0.5861 0.5437 11.00000 0.05 0.53
Q4 1 0.0000 0.5000 0.0589 10.50000 0.05 0.52
Q5 1 0.0399 0.5922 0.6618 11.00000 0.05 0.49
Q6 1 0.0678 0.2427 0.4859 11.00000 0.05 0.38
Q7 1 0.0000 0.5000 0.1797 10.50000 0.05 0.37
Q8 1 0.0237 0.5559 0.4938 11.00000 0.05 0.30
Q9 1 0.0000 0.5000 0.5981 10.50000 0.05 0.30
Q10 1 0.0412 0.5948 0.2449 11.00000 0.05 0.29
Q11 1 0.0000 0.5000 0.2356 10.50000 0.05 0.28
Q12 1 -0.0158 0.7239 0.3840 11.00000 0.05 0.26
Q13 1 0.0407 0.4161 0.6041 11.00000 0.05 0.26
Q14 1 0.0455 0.0649 0.2199 11.00000 0.05 0.26
Q15 1 0.0395 0.5636 0.4060 11.00000 0.05 0.26
Q16 1 0.0125 0.5208 0.6441 11.00000 0.05 0.25
Q17 1 0.0172 0.5394 0.5831 11.00000 0.05 0.25
Q18 1 0.0017 0.8114 0.2201 11.00000 0.05 0.24
Q19 1 0.0419 0.6045 0.4896 11.00000 0.05 0.23
Q20 1 0.0442 0.6239 0.3537 11.00000 0.05 0.23
;
_shelx_res_checksum 82934
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
Fe Fe1 0.000000 0.500000 0.47177(2) 0.01024(7) Uani d 1
Cl Cl1 0.04066(2) 0.59399(4) 0.59972(4) 0.01780(8) Uani d 1
N N1 -0.01980(4) 0.71984(15) 0.43765(12) 0.0120(2) Uani d 1
H H1 -0.0100(7) 0.760(3) 0.493(2) 0.014 Uiso d 1
N N2 0.04360(3) 0.55678(13) 0.35009(12) 0.0113(2) Uani d 1
H H2 0.0352(7) 0.533(3) 0.2897(19) 0.014 Uiso d 1
C C1 0.00232(4) 0.76806(17) 0.34277(15) 0.0139(3) Uani d 1
H H1A 0.002287 0.873496 0.339879 0.017 Uiso calc 1
H H1AB -0.010308 0.732065 0.277130 0.017 Uiso calc 1
C C2 0.04357(4) 0.71467(16) 0.34726(16) 0.0141(3) Uani d 1
H H2A 0.057976 0.748405 0.283775 0.017 Uiso calc 1
H H2AB 0.056538 0.752492 0.411806 0.017 Uiso calc 1
C C3 0.08320(5) 0.49628(15) 0.36508(14) 0.0130(3) Uani d 1
H H3 0.091517 0.515461 0.440218 0.016 Uiso calc 1
C C4 0.08278(4) 0.33465(16) 0.34788(15) 0.0145(3) Uani d 1
H H4A 0.070712 0.315941 0.277559 0.017 Uiso calc 1
H H4AB 0.109969 0.302072 0.343351 0.017 Uiso calc 1
C C5 0.06217(5) 0.24162(15) 0.43060(14) 0.0129(3) Uani d 1
C C6 0.11327(5) 0.5615(2) 0.28966(16) 0.0193(3) Uani d 1
H H6A 0.105473 0.544654 0.215473 0.029 Uiso calc 1
H H6B 0.138525 0.517310 0.302598 0.029 Uiso calc 1
H H6C 0.115042 0.664296 0.302647 0.029 Uiso calc 1
C C7 0.07963(5) 0.25789(19) 0.54183(17) 0.0183(3) Uani d 1
H H7A 0.107197 0.233676 0.539414 0.027 Uiso calc 1
H H7B 0.066338 0.193831 0.591581 0.027 Uiso calc 1
H H7C 0.076579 0.356608 0.565959 0.027 Uiso calc 1
C C8 0.06705(5) 0.08418(18) 0.39781(15) 0.0175(3) Uani d 1
H H8A 0.059364 0.072337 0.322999 0.026 Uiso calc 1
H H8B 0.050716 0.024097 0.443246 0.026 Uiso calc 1
H H8C 0.094184 0.056091 0.406353 0.026 Uiso calc 1
Cl Cl2 0.000000 0.500000 0.11978(5) 0.02101(12) Uani d 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 0.01000(12) 0.01121(12) 0.00952(13) 0.00018(11) 0.000 0.000
Cl1 0.01758(16) 0.02242(18) 0.01340(16) -0.00021(13) -0.00299(14) -0.00439(15)
N1 0.0112(5) 0.0134(5) 0.0114(6) 0.0009(4) -0.0002(4) -0.0011(4)
N2 0.0108(5) 0.0115(5) 0.0116(5) 0.0001(4) -0.0005(5) 0.0003(5)
C1 0.0136(6) 0.0120(6) 0.0161(8) 0.0018(4) 0.0020(6) 0.0024(5)
C2 0.0130(6) 0.0112(6) 0.0180(7) -0.0008(5) 0.0010(6) 0.0013(5)
C3 0.0101(6) 0.0151(6) 0.0138(7) 0.0003(5) 0.0006(5) 0.0018(5)
C4 0.0126(6) 0.0150(6) 0.0159(7) 0.0020(5) 0.0030(6) 0.0006(6)
C5 0.0115(6) 0.0134(6) 0.0137(7) 0.0028(5) 0.0006(5) 0.0014(5)
C6 0.0142(7) 0.0194(7) 0.0244(8) 0.0010(6) 0.0057(6) 0.0051(6)
C7 0.0181(7) 0.0202(7) 0.0165(7) 0.0021(6) -0.0042(7) 0.0018(6)
C8 0.0175(7) 0.0140(6) 0.0210(8) 0.0050(6) 0.0017(6) 0.0008(6)
Cl2 0.0267(3) 0.0226(3) 0.0137(3) -0.0070(2) 0.000 0.000
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'
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'
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
N2 Fe1 N2 . 2_565 92.75(7) y
N2 Fe1 N1 . . 81.55(5) y
N2 Fe1 N1 2_565 . 83.15(5) ?
N2 Fe1 N1 . 2_565 83.15(5) y
N2 Fe1 N1 2_565 2_565 81.55(5) ?
N1 Fe1 N1 . 2_565 157.76(8) y
N2 Fe1 Cl1 . . 88.35(4) y
N2 Fe1 Cl1 2_565 . 170.88(3) ?
N1 Fe1 Cl1 . . 88.06(4) y
N1 Fe1 Cl1 2_565 . 107.56(4) ?
N2 Fe1 Cl1 . 2_565 170.88(3) y
N2 Fe1 Cl1 2_565 2_565 88.34(4) ?
N1 Fe1 Cl1 . 2_565 107.56(4) y
N1 Fe1 Cl1 2_565 2_565 88.06(4) ?
Cl1 Fe1 Cl1 . 2_565 92.01(2) y
C1 N1 C5 . 2_565 112.32(13) ?
C1 N1 Fe1 . . 106.22(9) ?
C5 N1 Fe1 2_565 . 122.25(10) ?
C1 N1 H1 . . 108.0(17) ?
C5 N1 H1 2_565 . 109.0(16) ?
Fe1 N1 H1 . . 97.5(17) ?
C2 N2 C3 . . 112.55(11) ?
C2 N2 Fe1 . . 104.91(10) ?
C3 N2 Fe1 . . 116.56(10) ?
C2 N2 H2 . . 104.3(17) ?
C3 N2 H2 . . 109.0(16) ?
Fe1 N2 H2 . . 108.8(17) ?
N1 C1 C2 . . 110.80(14) ?
N1 C1 H1A . . 109.5 ?
C2 C1 H1A . . 109.5 ?
N1 C1 H1AB . . 109.5 ?
C2 C1 H1AB . . 109.5 ?
H1A C1 H1AB . . 108.1 ?
N2 C2 C1 . . 109.43(12) ?
N2 C2 H2A . . 109.8 ?
C1 C2 H2A . . 109.8 ?
N2 C2 H2AB . . 109.8 ?
C1 C2 H2AB . . 109.8 ?
H2A C2 H2AB . . 108.2 ?
N2 C3 C4 . . 110.47(12) ?
N2 C3 C6 . . 113.11(13) ?
C4 C3 C6 . . 108.39(14) ?
N2 C3 H3 . . 108.2 ?
C4 C3 H3 . . 108.2 ?
C6 C3 H3 . . 108.2 ?
C5 C4 C3 . . 118.29(14) ?
C5 C4 H4A . . 107.7 ?
C3 C4 H4A . . 107.7 ?
C5 C4 H4AB . . 107.7 ?
C3 C4 H4AB . . 107.7 ?
H4A C4 H4AB . . 107.1 ?
N1 C5 C7 2_565 . 107.84(14) ?
N1 C5 C4 2_565 . 110.74(12) ?
C7 C5 C4 . . 112.12(14) ?
N1 C5 C8 2_565 . 110.54(13) ?
C7 C5 C8 . . 107.19(13) ?
C4 C5 C8 . . 108.37(14) ?
C3 C6 H6A . . 109.5 ?
C3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
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 N2 . 2.2081(14) y
Fe1 N2 2_565 2.2081(14) ?
Fe1 N1 . 2.2149(14) y
Fe1 N1 2_565 2.2150(14) y
Fe1 Cl1 . 2.3065(5) y
Fe1 Cl1 2_565 2.3066(5) ?
N1 C1 . 1.483(2) ?
N1 C5 2_565 1.511(2) ?
N1 H1 . 0.86(2) ?
N2 C2 . 1.4819(19) ?
N2 C3 . 1.494(2) ?
N2 H2 . 0.84(2) ?
C1 C2 . 1.512(2) ?
C1 H1A . 0.9900 ?
C1 H1AB . 0.9900 ?
C2 H2A . 0.9900 ?
C2 H2AB . 0.9900 ?
C3 C4 . 1.532(2) ?
C3 C6 . 1.532(2) ?
C3 H3 . 1.0000 ?
C4 C5 . 1.530(2) ?
C4 H4A . 0.9900 ?
C4 H4AB . 0.9900 ?
C5 C7 . 1.526(3) ?
C5 C8 . 1.543(2) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 Cl2 5 0.86(2) 2.78(2) 3.5467(15) 150(2) yes
N2 H2 Cl2 . 0.84(2) 2.47(2) 3.2971(16) 168(2) yes
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_4
_geom_torsion
C5 N1 C1 C2 2_565 . -174.18(13)
Fe1 N1 C1 C2 . . -38.12(15)
C3 N2 C2 C1 . . -174.53(14)
Fe1 N2 C2 C1 . . -46.83(16)
N1 C1 C2 N2 . . 59.91(19)
C2 N2 C3 C4 . . -170.07(15)
Fe1 N2 C3 C4 . . 68.67(15)
C2 N2 C3 C6 . . -48.38(19)
Fe1 N2 C3 C6 . . -169.64(11)
N2 C3 C4 C5 . . -69.37(19)
C6 C3 C4 C5 . . 166.19(14)
C3 C4 C5 N1 . 2_565 60.64(19)
C3 C4 C5 C7 . . -59.86(18)
C3 C4 C5 C8 . . -177.95(14)
_cod_database_fobs_code 2021795