#------------------------------------------------------------------------------
#$Date: 2020-06-30 07:56:05 +0300 (Tue, 30 Jun 2020) $
#$Revision: 253553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022177.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_2022177
loop_
_publ_author_name
'Deng, Qianjun'
'Wang, Jiming'
'Li, Guangzhao'
'Zhang, Shuhua'
_publ_section_title
;
Synthesis, structure and magnetism of a new ionic pentanuclear iron
cluster
;
_journal_coeditor_code YO3074
_journal_issue 7
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S205322962000861X
_journal_volume 76
_journal_year 2020
_chemical_formula_iupac
'(C6 H16 N) [Fe5 (C8 H4 Cl N5 O)4 (C H2 N5)4 O2], C2 H3 N, H2 O'
_chemical_formula_moiety
'C6 H16 N +, C36 H24 Cl4 Fe5 N40 O6 -, C2 H3 N, H2 O'
_chemical_formula_sum 'C44 H45 Cl4 Fe5 N42 O7'
_chemical_formula_weight 1695.27
_chemical_name_systematic
;Triethylazanium
tetrakis(\m~2~-5-amino-1,2,3,4-tetrazolido)tetrakis(\m~3~-4-chloro-2-{[(1H-tetrazol-1-id-5-yl)imino]methyl}phenolato)di-\m~3~-oxido-pentairon(III) acetonitrile monosolvate monohydrate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2014
_cell_angle_alpha 90
_cell_angle_beta 98.393(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.2862(3)
_cell_length_b 29.3083(8)
_cell_length_c 19.6024(6)
_cell_measurement_reflns_used 11461
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 27.6050
_cell_measurement_theta_min 3.6980
_cell_volume 6414.6(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015b)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b), OLEX2 (Dolomanov et al.,
2009), olex2.refine (Bourhis et al., 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Rigaku OD SuperNova Single source diffractometer with an Eos detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0413
_diffrn_reflns_av_unetI/netI 0.0426
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 34
_diffrn_reflns_limit_k_min -34
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 41127
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.009
_diffrn_reflns_theta_min 3.326
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.356
_exptl_absorpt_correction_T_max 0.806
_exptl_absorpt_correction_T_min 0.741
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour 'Bright black'
_exptl_crystal_density_diffrn 1.755
_exptl_crystal_description prism
_exptl_crystal_F_000 3428
_exptl_crystal_size_max 0.23
_exptl_crystal_size_mid 0.19
_exptl_crystal_size_min 0.16
_refine_diff_density_max 0.873
_refine_diff_density_min -0.609
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.008
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 942
_refine_ls_number_reflns 11282
_refine_ls_number_restraints 66
_refine_ls_restrained_S_all 1.010
_refine_ls_R_factor_all 0.0765
_refine_ls_R_factor_gt 0.0536
_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^)+(0.0967P)^2^+14.1292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1480
_refine_ls_wR_factor_ref 0.1746
_reflns_number_gt 8624
_reflns_number_total 11282
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yo3074sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2022177
_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_hkl_file
;
0 0 4 14.40 1.32
0 0 -4 14.65 1.26
0 0 -5 1.43 0.66
0 0 5 1.80 0.74
0 0 6 22.05 2.04
0 0 -6 25.43 2.18
0 0 7 1.23 0.69
0 0 -7 1.94 0.87
0 0 -8 128.90 5.49
0 0 -9 -0.69 0.98
0 0 -10 118.00 5.82
0 0 -11 -5.65 1.55
0 0 -12 22.37 2.80
0 0 -13 0.97 1.38
0 0 -14 291.26 11.42
0 0 -15 3.88 1.87
0 0 15 3.74 2.55
0 0 -16 41.62 4.56
0 0 16 41.01 5.40
0 0 -17 -0.23 1.43
0 0 17 -1.79 2.00
0 0 -18 14.99 2.85
0 0 18 12.03 3.24
0 0 -19 -1.81 1.90
0 0 19 0.18 1.84
0 0 -20 44.23 5.25
0 0 20 43.71 6.23
0 0 -21 -0.54 1.48
0 0 21 -2.98 2.72
0 0 22 34.80 6.14
0 0 -22 40.40 5.26
0 0 23 3.14 2.61
0 0 -23 -1.83 1.39
0 0 24 26.09 5.73
0 0 -24 23.91 4.33
0 1 4 -0.15 0.31
0 -1 4 0.23 0.35
0 1 -4 -0.02 0.33
0 -1 -4 0.76 0.46
0 -1 5 107.64 4.27
0 -1 -5 109.36 3.99
0 1 5 103.62 4.09
0 1 -5 100.01 3.99
0 1 6 291.79 8.29
0 -1 6 282.10 8.38
0 1 -6 300.23 8.22
0 -1 -6 306.44 8.14
0 1 -7 18.45 1.84
0 -1 7 15.30 1.82
0 -1 -7 18.43 1.84
0 1 7 17.40 1.90
0 1 -8 88.54 4.54
0 -1 -8 81.70 4.33
0 1 -9 58.69 3.84
0 -1 -9 67.24 4.04
0 1 -10 106.46 5.50
0 -1 -10 112.99 5.62
0 1 -11 3.84 1.19
0 -1 -11 6.21 1.63
0 -1 -12 315.94 10.96
0 1 -12 308.02 10.95
0 1 -13 2.79 1.60
0 -1 -13 3.01 1.91
0 1 13 6.27 2.75
0 1 -14 259.79 10.62
0 -1 -14 252.46 10.45
0 1 14 265.45 12.81
0 -1 -15 41.74 4.39
0 1 -15 43.28 4.40
0 1 15 34.53 4.83
0 1 -15 33.08 1.69
0 1 -16 63.32 5.41
0 -1 -16 61.75 5.40
0 1 16 60.85 6.39
0 -1 -17 4.44 1.89
0 1 -17 4.81 1.75
0 -1 17 3.42 2.09
0 1 17 6.38 2.29
0 -1 -18 -4.39 2.32
0 1 -18 -1.00 1.25
0 -1 18 -1.86 2.02
0 1 18 -1.05 2.23
0 1 -19 31.00 4.39
0 -1 -19 28.72 4.20
0 -1 19 22.96 4.81
0 1 19 28.90 5.11
0 -1 -20 0.37 1.58
0 1 -20 3.66 2.31
0 -1 20 -1.30 2.38
0 1 20 2.72 2.70
0 1 -21 0.06 1.52
0 1 21 0.19 1.85
0 -1 21 -0.25 2.06
0 -1 -21 0.88 1.59
0 1 22 8.54 3.86
0 -1 22 5.97 3.74
0 1 -22 3.40 2.72
0 -1 -22 8.48 2.90
0 -1 23 1.74 2.41
0 1 23 1.60 2.10
0 -1 -23 1.53 1.52
0 1 -23 3.39 1.91
0 1 24 -0.69 2.01
0 -1 24 7.02 3.59
0 -1 -24 0.96 1.67
0 1 -24 2.60 2.14
0 2 -3 58.54 2.77
0 -2 3 63.34 2.63
0 2 -3 62.60 2.53
0 -2 -3 66.29 2.38
0 2 3 61.43 2.39
0 2 3 61.01 2.71
0 -2 -3 58.57 2.68
0 -2 -4 1141.40 20.27
0 2 -4 1122.88 20.59
0 2 4 1073.89 20.33
0 -2 4 1127.26 20.94
0 2 4 1153.83 21.41
0 2 5 75.88 3.37
0 -2 -5 78.38 3.32
0 2 -5 73.95 3.37
0 -2 5 78.86 3.65
0 2 5 71.15 3.74
0 2 -6 1.08 0.58
0 2 6 0.35 0.41
0 -2 -6 -0.51 0.71
0 -2 6 1.92 0.69
0 2 6 0.05 0.93
0 2 -7 52.81 3.26
0 -2 -7 56.47 3.24
0 2 7 52.53 3.32
0 -2 7 54.75 3.58
0 2 7 50.96 3.66
0 2 -8 16.97 1.98
0 -2 -8 14.93 1.83
0 2 8 12.29 1.63
0 2 -9 37.55 3.09
0 -2 -9 38.73 3.04
0 2 9 35.19 3.39
0 2 -10 38.32 3.26
0 -2 -10 38.82 3.32
0 2 10 30.84 3.50
0 2 -10 36.67 1.51
0 2 -11 70.78 4.72
0 -2 -11 77.23 4.79
0 2 11 81.43 5.88
0 2 -11 68.65 2.22
0 2 -12 80.86 5.32
0 -2 -12 73.58 5.00
0 2 12 80.66 6.24
0 2 -13 141.85 7.37
0 -2 -13 134.54 7.24
0 2 13 144.02 8.92
0 -2 -14 84.47 5.97
0 2 -14 83.53 5.90
0 2 14 91.87 7.48
0 2 -15 16.38 2.83
0 -2 -15 17.51 2.91
0 2 15 16.29 3.65
0 2 -16 28.99 3.77
0 -2 -16 21.10 3.35
0 2 16 25.43 4.35
0 2 -17 8.63 2.46
0 -2 -17 9.40 2.18
0 2 17 9.95 2.82
0 -2 -18 11.63 2.55
0 2 -18 14.02 2.99
0 2 18 16.26 3.65
0 -2 -19 83.05 6.93
0 2 -19 92.28 7.46
0 -2 19 84.51 8.50
0 2 19 94.17 8.87
0 2 -20 96.99 7.89
0 -2 -20 95.27 7.67
0 -2 20 93.43 9.38
0 2 20 90.21 8.97
0 2 -21 25.80 4.32
0 2 21 13.13 3.86
0 -2 21 24.04 4.83
0 -2 -21 16.36 3.46
0 -2 -22 113.57 9.05
0 2 -22 130.82 9.55
0 -2 22 132.57 11.48
0 2 22 113.12 10.67
0 -2 23 5.71 3.05
0 2 23 7.10 3.31
0 2 -23 3.71 1.97
0 -2 -23 3.66 2.19
0 2 -24 47.66 6.09
0 -2 -24 36.23 5.46
0 2 24 38.40 6.69
0 -2 24 27.16 5.93
0 -3 3 110.45 3.80
0 3 -3 107.16 3.59
0 3 3 107.42 3.34
0 -3 -3 109.84 3.30
0 3 3 105.82 3.84
0 -3 -3 108.82 3.94
0 -3 3 111.14 4.02
0 3 -3 102.15 3.94
0 -3 4 65.72 3.14
0 3 -4 70.17 3.12
0 3 4 61.29 2.75
0 -3 -4 59.16 2.63
0 3 4 64.24 3.23
0 -3 -4 58.64 3.12
0 3 -4 62.69 3.31
0 3 5 8.09 1.36
0 3 -5 4.72 1.08
0 -3 5 5.41 1.15
0 -3 -5 8.62 1.37
0 3 -5 9.54 1.77
0 3 5 6.87 1.62
0 3 -6 214.18 6.81
0 -3 6 220.99 7.24
0 3 6 207.14 6.68
0 -3 -6 220.36 6.62
0 3 6 220.54 7.70
0 3 7 14.03 1.70
0 -3 7 12.96 1.71
0 3 -7 14.49 1.83
0 3 7 12.06 1.73
0 -3 -8 302.06 9.05
0 3 -8 289.57 9.17
0 3 8 296.80 10.43
0 3 -9 599.83 15.23
0 -3 -9 570.22 14.79
0 3 -10 178.36 7.42
0 -3 -10 172.70 7.18
0 3 10 168.75 8.40
0 3 -11 91.75 5.43
0 -3 -11 95.33 5.47
0 3 11 95.41 6.48
0 3 -12 74.44 5.07
0 -3 -12 62.44 4.65
0 3 12 63.20 5.67
0 -3 -13 298.11 11.18
0 3 -13 293.93 11.17
0 3 13 315.15 13.47
0 -3 -14 63.91 5.12
0 3 -14 63.82 5.08
0 3 14 77.81 6.75
0 -3 -15 76.13 5.73
0 3 -15 75.45 5.83
0 3 15 72.31 6.85
0 3 -16 5.80 2.12
0 -3 -16 2.65 1.27
0 3 16 4.80 2.31
0 3 -17 8.89 2.43
0 -3 -17 5.88 1.79
0 3 17 9.59 2.74
0 3 -18 3.57 2.33
0 3 18 0.79 1.94
0 -3 -18 -0.89 1.38
0 3 -19 13.04 3.14
0 3 19 8.96 3.23
0 -3 -19 9.48 2.79
0 3 -20 7.34 3.00
0 -3 20 5.10 3.04
0 3 20 6.28 2.72
0 -3 -20 4.66 2.39
0 3 -21 9.29 3.07
0 -3 21 2.56 2.96
0 3 21 3.96 3.01
0 -3 -21 3.08 2.37
0 3 -22 8.84 2.95
0 3 22 4.55 3.31
0 -3 22 4.38 3.54
0 -3 -22 6.45 2.67
0 3 -23 6.69 2.52
0 -3 -23 3.16 2.09
0 -3 23 1.85 2.06
0 3 23 5.83 2.95
0 3 -24 3.45 2.15
0 -3 -24 4.83 2.50
0 3 24 6.55 2.71
0 -3 24 3.62 3.12
0 4 -2 131.61 3.79
0 -4 2 123.29 3.83
0 4 2 124.22 3.37
0 4 2 124.99 4.15
0 -4 -2 122.63 4.15
0 4 -2 125.76 4.18
0 -4 2 133.97 4.22
0 4 -3 410.31 9.08
0 4 3 393.59 8.45
0 -4 3 407.90 9.24
0 -4 -3 412.35 8.47
0 4 3 409.86 9.68
0 -4 -3 418.89 9.69
0 -4 3 433.24 9.87
0 4 -3 399.02 9.65
0 -4 -4 3034.65 50.06
0 -4 4 3015.74 51.27
0 4 -4 3025.59 50.80
0 4 4 2970.84 50.16
0 4 4 3063.37 51.75
0 -4 -4 3058.07 51.81
0 -4 4 3193.86 52.18
0 4 -4 2969.23 51.90
0 4 -5 5218.62 86.90
0 -4 -5 5603.43 86.28
0 4 5 5293.00 86.35
0 -4 5 5314.59 87.56
0 -4 -5 5367.45 88.08
0 4 5 5488.78 88.18
0 4 -5 5311.39 88.41
0 -4 -6 14.09 1.55
0 4 -6 13.07 1.80
0 -4 6 13.62 1.66
0 4 6 13.44 1.53
0 4 -6 13.99 1.76
0 -4 -6 14.29 1.74
0 4 6 17.46 2.11
0 -4 7 257.51 8.75
0 4 -7 272.64 8.45
0 4 7 266.07 8.34
0 -4 -7 296.86 8.36
0 4 7 287.05 9.52
0 -4 -8 257.23 8.23
0 4 -8 239.67 8.36
0 4 8 246.87 9.44
0 4 -9 4.48 1.81
0 -4 -9 7.81 1.97
0 4 9 2.22 1.43
0 -4 -10 2.54 1.36
0 4 -10 1.36 1.41
0 4 10 2.08 1.53
0 -4 -11 83.26 5.16
0 4 -11 90.35 5.45
0 4 11 87.09 6.36
0 -4 -12 174.06 7.85
0 4 -12 163.27 7.73
0 4 12 156.84 8.99
0 4 -13 100.36 6.13
0 -4 -13 84.37 5.72
0 4 13 95.25 7.12
0 4 -14 61.55 4.97
0 -4 -14 63.65 5.02
0 4 14 59.70 5.96
0 -4 -15 60.93 5.25
0 4 -15 71.22 5.61
0 4 15 60.98 6.46
0 4 -16 7.20 2.27
0 4 16 5.98 2.38
0 -4 -16 7.05 2.12
0 4 -17 8.18 2.48
0 4 17 5.45 2.25
0 -4 -17 5.58 1.87
0 4 -18 61.05 5.85
0 -4 -18 49.18 5.18
0 4 18 48.49 6.09
0 4 -19 113.20 8.12
0 -4 -19 122.80 8.37
0 4 19 113.58 9.70
0 4 -20 31.48 4.53
0 4 20 27.06 5.13
0 -4 -20 30.03 4.55
0 -4 -21 94.36 7.84
0 4 -21 99.44 8.02
0 -4 21 76.21 8.70
0 4 21 82.72 8.85
0 4 -22 6.86 2.56
0 -4 22 8.23 3.61
0 4 22 5.56 2.74
0 -4 -22 10.64 2.98
0 4 -23 23.19 4.44
0 -4 -23 18.01 3.80
0 4 23 16.82 4.39
0 -4 23 19.97 4.79
0 4 -24 4.50 2.40
0 -4 -24 4.93 2.56
0 -4 24 5.00 3.06
0 4 24 0.00 2.01
0 -5 0 0.45 0.61
0 -5 0 1.66 0.68
0 5 0 1.00 0.56
0 5 -1 300.65 6.56
0 5 1 297.48 7.43
0 -5 -1 297.23 7.43
0 -5 1 290.03 7.50
0 5 -1 288.57 7.18
0 -5 -1 307.31 7.13
0 5 1 290.16 7.08
0 -5 1 294.46 7.18
0 -5 2 91.33 3.41
0 5 -2 95.69 3.35
0 5 2 96.16 2.94
0 -5 -2 94.57 2.91
0 5 2 100.43 3.84
0 -5 -2 95.97 3.80
0 -5 -2 103.62 3.74
0 5 -2 96.04 3.73
0 -5 2 98.22 3.78
0 5 -3 1096.45 20.44
0 5 3 1099.72 19.68
0 -5 3 1112.77 20.71
0 -5 -3 1130.92 19.68
0 -5 -3 1101.92 21.31
0 5 3 1121.32 21.41
0 -5 3 1165.16 21.51
0 5 -3 1068.23 21.24
0 5 -4 258.75 7.08
0 -5 4 253.75 7.31
0 5 4 252.40 6.58
0 -5 -4 265.06 6.54
0 5 4 259.34 7.75
0 -5 -4 241.81 7.51
0 -5 4 267.57 7.96
0 5 -4 249.96 7.69
0 5 -5 774.58 16.30
0 -5 5 775.79 16.73
0 -5 -5 780.10 15.48
0 5 5 758.30 15.60
0 -5 5 798.83 13.65
0 -5 -5 747.54 17.01
0 5 5 779.71 17.27
0 5 -5 723.59 17.01
0 -5 6 81.45 4.55
0 5 -6 93.37 4.42
0 5 6 88.73 4.06
0 -5 -6 91.12 4.10
0 5 6 92.07 4.91
0 -5 -6 81.06 4.53
0 5 -6 87.94 4.80
0 5 -7 763.28 17.07
0 -5 -7 778.40 16.42
0 5 7 729.92 16.66
0 -5 -7 722.95 17.91
0 5 7 775.79 18.33
0 -5 -8 590.48 14.24
0 5 -8 574.69 14.77
0 5 8 625.97 16.38
0 -5 -9 988.80 21.27
0 5 -9 968.53 21.76
0 5 9 1001.55 23.76
0 5 -10 405.32 12.36
0 -5 -10 396.58 11.87
0 5 10 426.32 14.19
0 -5 -11 374.62 11.71
0 5 -11 339.71 11.70
0 5 11 360.19 13.39
0 5 -12 16.32 2.60
0 -5 -12 19.33 2.65
0 5 12 15.15 2.74
0 5 -13 0.23 1.24
0 -5 -13 1.29 1.22
0 5 -14 51.66 4.69
0 -5 -14 48.59 4.50
0 5 14 51.98 5.49
0 5 -15 74.62 5.69
0 -5 -15 75.36 5.91
0 5 15 76.09 6.84
0 5 -16 27.58 3.66
0 -5 -16 33.84 3.96
0 5 16 21.47 3.95
0 5 -17 3.08 1.84
0 5 17 1.49 1.91
0 -5 -17 1.01 1.60
0 5 -18 50.82 5.33
0 -5 -18 43.71 4.97
0 5 18 47.25 6.18
0 5 19 -2.08 2.07
0 -5 -19 -0.02 1.38
0 5 -20 8.79 2.70
0 5 20 3.84 2.48
0 -5 -20 5.49 2.44
0 5 -21 2.67 1.90
0 5 21 -0.24 1.90
0 -5 -21 3.68 2.25
0 5 -22 15.22 3.66
0 5 22 12.57 3.82
0 -5 -22 7.09 2.50
0 5 -23 6.31 2.67
0 -5 23 5.78 3.19
0 5 23 3.55 2.92
0 -5 -23 8.43 2.91
0 5 -24 7.58 2.73
0 -5 -24 14.97 3.69
0 5 24 14.67 4.43
0 -5 24 7.67 3.45
0 -6 0 247.13 7.00
0 6 0 239.36 6.82
0 -6 0 244.48 6.53
0 6 0 233.71 6.56
0 6 -1 391.25 8.27
0 6 1 379.95 9.37
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;
_shelx_hkl_checksum 22478
_shelx_res_file
;
TITL fe in P2(1)/n
CELL 0.71073 11.2862 29.3083 19.6024 90.000 98.393 90.000
ZERR 4.00 0.0003 0.0008 0.0006 0.000 0.002 0.000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H Cl Fe N O
UNIT 176 180 16 20 168 28
EQIV $1 -0.5+X,0.5-Y,0.5+Z
EQIV $2 -1+X,+Y,+Z
EQIV $3 0.5-X,0.5+Y,0.5-Z
DFIX 1.45 0.01 N41 C37 N41 C39 N41 C41
DFIX 1.54 0.01 C37 C38 C39 C40 C41 C42
DFIX 2.3 0.01 C37 C41 C37 C39 C39 C41
DFIX 1.45 0.01 N41' C37' N41' C39' N41' C41'
DFIX 1.54 0.01 C37' C38' C39' C40'
DFIX 2.3 0.01 C37' C41' C37' C39' C39' C41'
DFIX 2.5 0.01 N41' C38'
ISOR 0.05 0.01 C40 C41 C37 C42 C39 C41
ISOR 0.01 0.02 C37' C39' C41'
EADP C37 C37'
EADP C38 C38'
EADP C39 C39'
EADP N41 N41'
EADP C40 C40'
EADP C41 C41'
eadp n28 n27
eadp c43 n42
L.S. 40
PLAN 2
HTAB N25 O3
HTAB N25 Cl1_$1
HTAB N35 O6
HTAB N35 N5_$2
HTAB N40 O5
HTAB N40 N27_$3
HTAB N30 O1
BOND $h
MORE -1
HTAB
CONF
fmap 2
ACTA
SHEL 999 0.8
OMIT -3 50.02
REM
REM
REM
WGHT 0.096700 14.129202
FVAR 0.14090 0.48382
FE1 4 0.419399 0.309194 0.202807 11.00000 0.03775 0.03624 =
0.03843 -0.00697 0.00837 -0.00075
CL1 3 1.009536 0.280725 0.115934 11.00000 0.05313 0.10214 =
0.13322 -0.03786 0.03707 0.00371
O1 6 0.498302 0.285389 0.131123 11.00000 0.04582 0.05098 =
0.04234 -0.01592 0.01169 -0.00272
N1 5 0.540124 0.367625 0.204452 11.00000 0.03626 0.03775 =
0.03691 -0.00787 0.00729 -0.00126
C1 1 0.518237 0.410228 0.232718 11.00000 0.03109 0.03478 =
0.03337 -0.00159 0.00669 0.00357
FE2 4 0.312298 0.284372 0.346614 11.00000 0.04521 0.02963 =
0.04214 -0.00097 0.01062 -0.00168
CL2 3 -0.018753 0.111726 0.510017 11.00000 0.11434 0.06309 =
0.11725 0.02112 0.04205 -0.02725
O2 6 0.333175 0.327351 0.275977 11.00000 0.03986 0.02951 =
0.03719 -0.00304 0.00981 0.00111
N2 5 0.417722 0.418937 0.256949 11.00000 0.03537 0.02551 =
0.03445 -0.00368 0.00415 -0.00361
C2 1 0.644968 0.362494 0.184768 11.00000 0.03920 0.04422 =
0.03935 -0.00587 0.00904 -0.00157
AFIX 43
H2 2 0.697984 0.386849 0.192828 11.00000 -1.20000
AFIX 0
FE3 4 0.261086 0.384979 0.273487 11.00000 0.03335 0.02983 =
0.03125 -0.00245 0.00559 -0.00060
CL3 3 0.343630 0.631573 0.624151 11.00000 0.11419 0.05777 =
0.05352 -0.02054 0.01113 -0.00094
O3 6 0.316384 0.238821 0.415236 11.00000 0.05552 0.04051 =
0.06572 0.01482 0.01502 -0.00269
N3 5 0.427988 0.462735 0.279269 11.00000 0.03331 0.03230 =
0.03441 -0.00165 0.00311 -0.00475
C3 1 0.686258 0.323387 0.152226 11.00000 0.04017 0.05435 =
0.04196 -0.01195 0.00947 0.00404
FE4 4 0.274812 0.493551 0.318012 11.00000 0.03586 0.03056 =
0.03190 -0.00248 0.00410 0.00056
CL4 3 -0.347028 0.518785 -0.090799 11.00000 0.07838 0.10127 =
0.04357 0.01349 -0.00202 0.02711
O4 6 0.190044 0.443389 0.272794 11.00000 0.03219 0.03238 =
0.03267 -0.00128 0.00250 0.00092
N4 5 0.531477 0.478735 0.268517 11.00000 0.03769 0.03792 =
0.05919 -0.00521 0.01049 -0.00287
C4 1 0.611906 0.286503 0.126191 11.00000 0.04353 0.05016 =
0.03419 -0.00333 0.00992 0.00249
FE5 4 0.029911 0.453250 0.226441 11.00000 0.03388 0.03934 =
0.02963 -0.00138 0.00305 0.00187
O5 6 0.362123 0.545431 0.356883 11.00000 0.05348 0.03679 =
0.03514 -0.00262 0.00837 -0.00499
N5 5 0.590161 0.446705 0.238571 11.00000 0.03597 0.04172 =
0.05811 -0.00401 0.01302 -0.00526
C5 1 0.662009 0.250375 0.092517 11.00000 0.05341 0.05527 =
0.04795 -0.01309 0.01352 -0.00448
AFIX 43
H5 2 0.612712 0.227270 0.071971 11.00000 -1.20000
AFIX 0
O6 6 -0.132641 0.463447 0.186859 11.00000 0.03309 0.06806 =
0.03454 0.00345 0.00344 0.00400
N6 5 0.118427 0.288872 0.351131 11.00000 0.04341 0.03530 =
0.04337 0.00019 0.01017 -0.00734
C6 1 0.783195 0.248895 0.089691 11.00000 0.06864 0.05790 =
0.05423 -0.01101 0.01871 0.00888
AFIX 43
H6 2 0.815943 0.224269 0.069051 11.00000 -1.20000
AFIX 0
N7 5 0.092138 0.359668 0.290682 11.00000 0.03469 0.03491 =
0.03598 -0.00142 0.00756 0.00089
C7 1 0.855678 0.284025 0.117549 11.00000 0.04931 0.06840 =
0.06770 -0.01603 0.02184 0.00371
O7 6 -0.373132 0.568676 0.361401 11.00000 0.09056 0.11335 =
0.08931 -0.01984 0.01573 0.00472
AFIX 3
H7A 2 -0.414162 0.578017 0.326961 11.00000 -1.50000
H7B 2 -0.313152 0.584806 0.372211 11.00000 -1.50000
AFIX 0
N8 5 -0.001615 0.387503 0.270223 11.00000 0.03380 0.04630 =
0.03516 0.00130 0.00665 -0.00001
C8 1 0.808175 0.321084 0.145864 11.00000 0.05303 0.05700 =
0.05774 -0.01366 0.01831 -0.00077
AFIX 43
H8 2 0.857912 0.345397 0.161312 11.00000 -1.20000
AFIX 0
N9 5 -0.099942 0.369068 0.287619 11.00000 0.03629 0.06235 =
0.06154 0.00769 0.00841 -0.00266
C9 1 0.046979 0.324716 0.320813 11.00000 0.04004 0.03992 =
0.04353 -0.00380 0.00944 -0.00794
N10 5 -0.070785 0.329376 0.319423 11.00000 0.03782 0.05928 =
0.07525 0.01853 0.01218 -0.00288
C10 1 0.062428 0.258757 0.383191 11.00000 0.05107 0.03902 =
0.05512 -0.00181 0.01285 -0.00222
AFIX 43
H10 2 -0.018893 0.263686 0.383501 11.00000 -1.20000
AFIX 0
N11 5 0.326014 0.462642 0.421052 11.00000 0.04156 0.02790 =
0.03742 -0.00358 0.00426 -0.00194
C11 1 0.113179 0.218510 0.418323 11.00000 0.06738 0.03750 =
0.04772 0.00104 0.01852 -0.01052
N12 5 0.316957 0.385770 0.382338 11.00000 0.04057 0.02721 =
0.03086 0.00101 0.00726 0.00045
C12 1 0.236327 0.209860 0.429742 11.00000 0.06433 0.03649 =
0.04981 -0.00076 0.01686 -0.00130
N13 5 0.326242 0.344350 0.413027 11.00000 0.04563 0.02918 =
0.03864 0.00005 0.00279 0.00187
C13 1 0.276139 0.168081 0.460715 11.00000 0.07643 0.04239 =
0.09021 0.01133 0.01698 -0.00235
AFIX 43
H13 2 0.357142 0.160762 0.465998 11.00000 -1.20000
AFIX 0
N14 5 0.339671 0.349799 0.479668 11.00000 0.07107 0.03417 =
0.03499 0.00021 0.00738 -0.00119
C14 1 0.196666 0.138103 0.483148 11.00000 0.08756 0.04028 =
0.08546 0.01217 0.01983 0.00222
AFIX 43
H14 2 0.223575 0.110626 0.503526 11.00000 -1.20000
AFIX 0
N15 5 0.340434 0.394544 0.494248 11.00000 0.07114 0.03532 =
0.03494 -0.00085 0.00154 0.00361
C15 1 0.076479 0.149079 0.475209 11.00000 0.09180 0.03960 =
0.07452 0.00048 0.02134 -0.01943
N16 5 0.048718 0.423032 0.125156 11.00000 0.03809 0.04233 =
0.03403 -0.00050 0.00299 -0.00150
C16 1 0.032936 0.188478 0.442653 11.00000 0.07614 0.04517 =
0.06962 0.00418 0.01983 -0.00866
AFIX 43
H16 2 -0.048553 0.195003 0.436943 11.00000 -1.20000
AFIX 0
N17 5 0.215466 0.376044 0.165387 11.00000 0.03624 0.03691 =
0.03658 -0.00871 0.00819 -0.00249
C17 1 0.326345 0.415437 0.433143 11.00000 0.03814 0.03619 =
0.03015 -0.00388 0.00404 0.00151
N18 5 0.282127 0.345338 0.136459 11.00000 0.04053 0.04623 =
0.03482 -0.00920 0.01058 0.00077
C18 1 0.340822 0.488407 0.475996 11.00000 0.05783 0.03857 =
0.03467 -0.00284 0.00437 -0.00327
AFIX 43
H18 2 0.345486 0.473689 0.518336 11.00000 -1.20000
AFIX 0
N19 5 0.242503 0.343043 0.070149 11.00000 0.05966 0.07230 =
0.03654 -0.01204 0.00452 0.01527
C19 1 0.350443 0.536480 0.477346 11.00000 0.04820 0.03570 =
0.03766 -0.00726 0.00353 -0.00419
N20 5 0.151070 0.371512 0.055144 11.00000 0.06367 0.07796 =
0.03393 -0.00997 -0.00058 0.02122
C20 1 0.361833 0.563852 0.418729 11.00000 0.03912 0.03498 =
0.04246 -0.00459 0.00327 0.00104
N21 5 0.538347 0.277734 0.286159 11.00000 0.04724 0.03674 =
0.05149 -0.00223 0.00903 0.00163
C21 1 0.374499 0.610700 0.427322 11.00000 0.06450 0.03346 =
0.04877 -0.00157 0.00123 -0.00052
AFIX 43
H21 2 0.386167 0.628659 0.389758 11.00000 -1.20000
AFIX 0
N22 5 0.644280 0.260118 0.288041 11.00000 0.06043 0.06103 =
0.06535 0.01168 0.01889 0.02247
C22 1 0.370223 0.631181 0.489933 11.00000 0.06798 0.03451 =
0.06071 -0.01075 0.00584 -0.00400
AFIX 43
H22 2 0.377749 0.662677 0.494422 11.00000 -1.20000
AFIX 0
N23 5 0.676624 0.240115 0.350340 11.00000 0.06442 0.08882 =
0.07303 0.02578 0.02372 0.03096
C23 1 0.354437 0.604267 0.546998 11.00000 0.06103 0.04801 =
0.04890 -0.01455 0.00655 0.00034
N24 5 0.496151 0.270666 0.346607 11.00000 0.04621 0.03724 =
0.04409 0.00113 0.00799 0.00450
C24 1 0.348152 0.558044 0.542056 11.00000 0.06278 0.04560 =
0.03747 -0.00533 0.00655 -0.00047
AFIX 43
H24 2 0.342355 0.540544 0.581007 11.00000 -1.20000
AFIX 0
N25 5 0.583047 0.234374 0.450234 11.00000 0.07593 0.10841 =
0.06672 0.03444 0.01740 0.03110
AFIX 93
H25A 2 0.643523 0.220309 0.472521 11.00000 -1.20000
H25B 2 0.521323 0.240053 0.469879 11.00000 -1.20000
AFIX 0
C25 1 0.137236 0.391843 0.114460 11.00000 0.04219 0.04622 =
0.03420 -0.00344 0.00270 0.00228
N26 5 0.270705 0.239359 0.260615 11.00000 0.04980 0.03514 =
0.05213 -0.00701 0.01153 -0.00862
C26 1 -0.017109 0.437643 0.069266 11.00000 0.04675 0.05006 =
0.03180 -0.00467 0.00392 0.00176
AFIX 43
H26 2 0.006824 0.429426 0.027527 11.00000 -1.20000
AFIX 0
C27 1 -0.122431 0.465047 0.065879 11.00000 0.04008 0.04479 =
0.03520 -0.00041 -0.00329 -0.00252
N27 5 0.216337 0.200471 0.254322 11.00000 0.09857 0.05212 =
0.07431 -0.02247 0.02914 -0.02839
C28 1 -0.180338 0.475046 0.124230 11.00000 0.03466 0.04853 =
0.03860 0.00343 0.00251 -0.00719
N28 5 0.221537 0.184694 0.190688 11.00000 0.09857 0.05212 =
0.07431 -0.02247 0.02914 -0.02839
N29 5 0.314455 0.250040 0.201903 11.00000 0.05091 0.03729 =
0.05268 -0.01093 0.01162 -0.00348
C29 1 -0.291897 0.495431 0.111944 11.00000 0.04243 0.05731 =
0.04657 0.00776 0.00961 0.00487
AFIX 43
H29 2 -0.333827 0.500314 0.148758 11.00000 -1.20000
AFIX 0
N30 5 0.307354 0.213177 0.094784 11.00000 0.10975 0.08491 =
0.06996 -0.03543 0.03193 -0.03863
AFIX 93
H30A 2 0.345872 0.234960 0.078458 11.00000 -1.20000
H30B 2 0.284577 0.189888 0.069546 11.00000 -1.20000
AFIX 0
C30 1 -0.342389 0.508617 0.047359 11.00000 0.03984 0.05650 =
0.05383 0.00159 -0.00340 0.00773
AFIX 43
H30 2 -0.417124 0.522625 0.040803 11.00000 -1.20000
AFIX 0
N31 5 0.106055 0.508096 0.352291 11.00000 0.03715 0.04934 =
0.03809 -0.01168 0.00254 0.00249
C31 1 -0.281821 0.501063 -0.008738 11.00000 0.04765 0.05311 =
0.04206 0.00486 -0.00350 0.00437
N32 5 0.075856 0.535191 0.398980 11.00000 0.04475 0.07987 =
0.06301 -0.03519 0.00840 0.00119
C32 1 -0.176079 0.479284 -0.000025 11.00000 0.05184 0.06009 =
0.03610 0.00019 0.00555 0.00217
AFIX 43
H32 2 -0.137746 0.473523 -0.038034 11.00000 -1.20000
AFIX 0
N33 5 -0.043786 0.536269 0.394919 11.00000 0.04743 0.08889 =
0.06953 -0.03876 0.01134 0.00862
C33 1 0.584990 0.247429 0.384957 11.00000 0.06056 0.05706 =
0.05846 0.00784 0.00781 0.01400
N34 5 0.004543 0.490264 0.314564 11.00000 0.03442 0.04536 =
0.03504 -0.00131 0.00639 0.00530
C34 1 0.282447 0.215560 0.160558 11.00000 0.06777 0.05981 =
0.06400 -0.02411 0.02272 -0.01429
N35 5 -0.201079 0.500206 0.321669 11.00000 0.03747 0.09655 =
0.07922 -0.03174 0.01466 0.00158
AFIX 93
H35A 2 -0.222537 0.482055 0.287633 11.00000 -1.20000
H35B 2 -0.254372 0.513138 0.342279 11.00000 -1.20000
AFIX 0
C35 1 0.225189 0.570959 0.199185 11.00000 0.05891 0.02984 =
0.04759 0.00193 0.01279 -0.00030
N36 5 0.104754 0.514586 0.192263 11.00000 0.04446 0.04168 =
0.03404 0.00067 0.00522 0.00464
C36 1 -0.084992 0.508309 0.342518 11.00000 0.04234 0.05731 =
0.05036 -0.00794 0.01288 0.00365
N37 5 0.061882 0.544313 0.146625 11.00000 0.06119 0.05202 =
0.04323 0.00839 -0.00037 0.00514
PART 2
C37 1 0.194247 0.393978 -0.180757 21.00000 0.17245 0.11638 =
0.13819 -0.02768 0.03645 -0.01102
AFIX 23
H37A 2 0.123082 0.409056 -0.203983 21.00000 -1.20000
H37B 2 0.259698 0.415701 -0.177256 21.00000 -1.20000
AFIX 0
PART 1
C37' 1 0.232982 0.384597 -0.176962 -21.00000 0.17245 0.11638 =
0.13819 -0.02768 0.03645 -0.01102
AFIX 23
H37C 2 0.202419 0.412000 -0.201137 -21.00000 -1.20000
H37D 2 0.319739 0.386137 -0.170880 -21.00000 -1.20000
AFIX 0
PART 0
N38 5 0.134462 0.580633 0.149127 11.00000 0.08152 0.05065 =
0.05538 0.01654 -0.00361 -0.00539
PART 2
C38 1 0.172952 0.380488 -0.107494 21.00000 0.19203 0.12469 =
0.08739 -0.01148 -0.00620 0.00864
AFIX 137
H38A 2 0.102333 0.361922 -0.110281 21.00000 -1.50000
H38B 2 0.162588 0.407521 -0.081348 21.00000 -1.50000
H38C 2 0.240676 0.363621 -0.085238 21.00000 -1.50000
AFIX 0
PART 1
C38' 1 0.192055 0.384166 -0.105250 -21.00000 0.19203 0.12469 =
0.08739 -0.01148 -0.00620 0.00864
AFIX 137
H38D 2 0.109466 0.375199 -0.109806 -21.00000 -1.50000
H38E 2 0.201173 0.414131 -0.085397 -21.00000 -1.50000
H38F 2 0.240053 0.362902 -0.075915 -21.00000 -1.50000
AFIX 0
PART 0
N39 5 0.209426 0.530552 0.228219 11.00000 0.04349 0.03418 =
0.03722 -0.00024 0.00709 0.00097
PART 2
C39 1 0.348288 0.356896 -0.224382 21.00000 0.11528 0.13240 =
0.10376 -0.00402 0.01713 -0.02131
AFIX 23
H39A 2 0.390061 0.366516 -0.179937 21.00000 -1.20000
H39B 2 0.364928 0.379027 -0.258536 21.00000 -1.20000
AFIX 0
PART 1
C39' 1 0.262218 0.343742 -0.275220 -21.00000 0.11528 0.13240 =
0.10376 -0.00402 0.01713 -0.02131
AFIX 23
H39C 2 0.269416 0.374462 -0.292565 -21.00000 -1.20000
H39D 2 0.216259 0.326167 -0.311837 -21.00000 -1.20000
AFIX 0
PART 0
N40 5 0.321712 0.597892 0.217959 11.00000 0.07798 0.04843 =
0.06482 0.01318 0.00325 -0.01512
AFIX 93
H40A 2 0.377176 0.589289 0.250211 11.00000 -1.20000
H40B 2 0.327640 0.623625 0.197647 11.00000 -1.20000
AFIX 0
PART 2
C40 1 0.395677 0.309718 -0.242703 21.00000 0.12562 0.14338 =
0.13694 0.00070 0.02511 0.00310
AFIX 137
H40C 2 0.386367 0.306413 -0.291919 21.00000 -1.50000
H40D 2 0.351233 0.286214 -0.223576 21.00000 -1.50000
H40E 2 0.478902 0.307186 -0.224006 21.00000 -1.50000
AFIX 0
PART 1
C40' 1 0.388803 0.322970 -0.260560 -21.00000 0.12562 0.14338 =
0.13694 0.00070 0.02511 0.00310
AFIX 137
H40F 2 0.436471 0.334280 -0.293639 -21.00000 -1.50000
H40G 2 0.383439 0.290337 -0.263937 -21.00000 -1.50000
H40H 2 0.425362 0.331351 -0.214970 -21.00000 -1.50000
AFIX 0
PART 2
N41 5 0.221918 0.355987 -0.221862 21.00000 0.12141 0.08685 =
0.10065 -0.00895 0.01484 -0.00501
AFIX 3
H41 2 0.198798 0.328177 -0.200823 21.00000 -1.20000
AFIX 0
C41 1 0.158786 0.362111 -0.290195 21.00000 0.13919 0.16096 =
0.13574 0.01241 0.00015 0.01191
AFIX 23
H41A 2 0.193084 0.342431 -0.321971 21.00000 -1.20000
H41B 2 0.167144 0.393459 -0.304636 21.00000 -1.20000
AFIX 0
PART 1
N41' 5 0.195113 0.345973 -0.218957 -21.00000 0.12141 0.08685 =
0.10065 -0.00895 0.01484 -0.00501
AFIX 3
H41' 2 0.206892 0.318933 -0.191367 -21.00000 -1.20000
AFIX 0
C41' 1 0.070438 0.351183 -0.245967 -21.00000 0.13919 0.16096 =
0.13574 0.01241 0.00015 0.01191
AFIX 23
H41C 2 0.047299 0.321959 -0.267035 -21.00000 -1.20000
H41D 2 0.030511 0.353057 -0.205463 -21.00000 -1.20000
AFIX 0
PART 0
N42 5 -0.014736 0.337801 0.505446 11.00000 0.20418 0.12297 =
0.12332 0.05192 0.03906 0.03398
PART 2
C42 1 0.024092 0.350592 -0.292269 21.00000 0.11732 0.12511 =
0.13655 -0.00020 0.00216 -0.00649
AFIX 137
H42A 2 -0.022439 0.378023 -0.299916 21.00000 -1.50000
H42B 2 0.011744 0.337204 -0.249168 21.00000 -1.50000
H42C 2 -0.000348 0.329424 -0.329007 21.00000 -1.50000
AFIX 0
PART 1
C42' 1 0.011188 0.383705 -0.291967 -21.00000 0.17041 0.11736 =
0.13245 0.04487 0.03632 0.06010
AFIX 137
H42D 2 0.040142 0.413675 -0.278645 -21.00000 -1.50000
H42E 2 -0.073422 0.382264 -0.290640 -21.00000 -1.50000
H42F 2 0.026551 0.377293 -0.337898 -21.00000 -1.50000
AFIX 0
PART 0
C43 1 -0.013738 0.372694 0.483204 11.00000 0.20418 0.12297 =
0.12332 0.05192 0.03906 0.03398
C44 1 -0.016969 0.414710 0.451558 11.00000 0.13310 0.09588 =
0.07851 -0.00357 0.02157 0.00913
AFIX 137
H44A 2 -0.001811 0.411086 0.404930 11.00000 -1.50000
H44B 2 0.043139 0.434129 0.476186 11.00000 -1.50000
H44C 2 -0.094487 0.428208 0.451492 11.00000 -1.50000
AFIX 0
HKLF 4
REM fe in P2(1)/n
REM R1 = 0.0536 for 8624 Fo > 4sig(Fo) and 0.0765 for all 11282 data
REM 942 parameters refined using 66 restraints
END
WGHT 0.0574 15.5104
REM Instructions for potential hydrogen bonds
EQIV $4 x+1/2, -y+1/2, z-1/2
HTAB C5 N42_$4
EQIV $5 x+1, y, z
HTAB C8 N9_$5
EQIV $6 -x, -y+1, -z+1
HTAB C18 O7_$6
HTAB C21 N28_$3
HTAB N25 Cl1_$1
HTAB N25 O3
HTAB C29 N5_$2
HTAB N30 O1
EQIV $7 -x-1/2, y+1/2, -z+1/2
HTAB C30 Cl2_$7
EQIV $8 -x, -y+1, -z
HTAB C32 N37_$8
HTAB C32 N38_$8
HTAB N35 N5_$2
HTAB N35 O6
HTAB N35 O7
HTAB C39 O7_$8
HTAB C39' O7_$8
HTAB N40 O5
HTAB N40 N27_$3
EQIV $9 x-1/2, -y+1/2, z-1/2
HTAB N41 N22_$9
HTAB N41 N23_$9
HTAB N41' N22_$9
HTAB N41' N23_$9
HTAB C44 N9
HTAB C44 N33_$6
REM Highest difference peak 0.873, deepest hole -0.609, 1-sigma level 0.086
Q1 1 -0.0649 0.1026 0.4578 11.00000 0.05 0.74
Q2 1 0.4451 0.6246 0.6379 11.00000 0.05 0.66
;
_shelx_res_checksum 72514
_shelxl_version_number 2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.41940(6) 0.30919(2) 0.20281(4) 0.03719(19) Uani d 1 . .
Cl Cl1 1.00954(16) 0.28073(8) 0.11593(13) 0.0938(7) Uani d 1 . .
O O1 0.4983(3) 0.28539(13) 0.13112(18) 0.0459(9) Uani d 1 . .
N N1 0.5401(4) 0.36763(14) 0.2045(2) 0.0368(9) Uani d 1 . .
C C1 0.5182(4) 0.41023(16) 0.2327(2) 0.0329(10) Uani d 1 . .
Fe Fe2 0.31230(7) 0.28437(2) 0.34661(4) 0.0386(2) Uani d 1 . .
Cl Cl2 -0.0188(2) 0.11173(7) 0.51002(13) 0.0957(7) Uani d 1 . .
O O2 0.3332(3) 0.32735(11) 0.27598(16) 0.0351(7) Uani d 1 . .
N N2 0.4177(3) 0.41894(13) 0.2569(2) 0.0319(8) Uani d 1 . .
C C2 0.6450(5) 0.36249(18) 0.1848(3) 0.0406(12) Uani d 1 . .
H H2 0.6980 0.3868 0.1928 0.049 Uiso calc 1 . .
Fe Fe3 0.26109(6) 0.38498(2) 0.27349(3) 0.03139(18) Uani d 1 . .
Cl Cl3 0.34363(19) 0.63157(6) 0.62415(9) 0.0753(5) Uani d 1 . .
O O3 0.3164(3) 0.23882(13) 0.4152(2) 0.0533(10) Uani d 1 . .
N N3 0.4280(3) 0.46274(13) 0.2793(2) 0.0335(9) Uani d 1 . .
C C3 0.6863(5) 0.3234(2) 0.1522(3) 0.0451(13) Uani d 1 . .
Fe Fe4 0.27481(6) 0.49355(2) 0.31801(3) 0.03286(18) Uani d 1 . .
Cl Cl4 -0.34703(17) 0.51879(7) -0.09080(8) 0.0755(5) Uani d 1 . .
O O4 0.1900(3) 0.44339(11) 0.27279(16) 0.0326(7) Uani d 1 . .
N N4 0.5315(4) 0.47874(15) 0.2685(2) 0.0446(11) Uani d 1 . .
C C4 0.6119(5) 0.28650(19) 0.1262(3) 0.0422(12) Uani d 1 . .
Fe Fe5 0.02991(6) 0.45325(2) 0.22644(3) 0.03444(19) Uani d 1 . .
O O5 0.3621(3) 0.54543(12) 0.35688(17) 0.0416(8) Uani d 1 . .
N N5 0.5902(4) 0.44670(15) 0.2386(2) 0.0447(10) Uani d 1 . .
C C5 0.6620(5) 0.2504(2) 0.0925(3) 0.0516(14) Uani d 1 . .
H H5 0.6127 0.2273 0.0720 0.062 Uiso calc 1 . .
O O6 -0.1326(3) 0.46345(14) 0.18686(17) 0.0454(9) Uani d 1 . .
N N6 0.1184(4) 0.28887(14) 0.3511(2) 0.0403(10) Uani d 1 . .
C C6 0.7832(6) 0.2489(2) 0.0897(3) 0.0593(16) Uani d 1 . .
H H6 0.8159 0.2243 0.0691 0.071 Uiso calc 1 . .
N N7 0.0921(3) 0.35967(14) 0.2907(2) 0.0350(9) Uani d 1 . .
C C7 0.8557(6) 0.2840(2) 0.1175(3) 0.0605(17) Uani d 1 . .
O O7 -0.3731(5) 0.5687(2) 0.3614(3) 0.0975(18) Uani d 1 . .
H H7A -0.4142 0.5780 0.3270 0.146 Uiso d 1 . .
H H7B -0.3132 0.5848 0.3722 0.146 Uiso d 1 . .
N N8 -0.0016(4) 0.38750(15) 0.2702(2) 0.0383(10) Uani d 1 . .
C C8 0.8082(5) 0.3211(2) 0.1459(3) 0.0549(15) Uani d 1 . .
H H8 0.8579 0.3454 0.1613 0.066 Uiso calc 1 . .
N N9 -0.0999(4) 0.36907(18) 0.2876(3) 0.0533(12) Uani d 1 . .
C C9 0.0470(5) 0.32472(18) 0.3208(3) 0.0408(12) Uani d 1 . .
N N10 -0.0708(4) 0.32938(18) 0.3194(3) 0.0571(13) Uani d 1 . .
C C10 0.0624(5) 0.25876(18) 0.3832(3) 0.0479(13) Uani d 1 . .
H H10 -0.0189 0.2637 0.3835 0.057 Uiso calc 1 . .
N N11 0.3260(4) 0.46264(13) 0.4211(2) 0.0358(9) Uani d 1 . .
C C11 0.1132(6) 0.21851(18) 0.4183(3) 0.0499(14) Uani d 1 . .
N N12 0.3170(3) 0.38577(13) 0.38234(19) 0.0327(9) Uani d 1 . .
C C12 0.2363(6) 0.20986(18) 0.4297(3) 0.0494(14) Uani d 1 . .
N N13 0.3262(4) 0.34435(14) 0.4130(2) 0.0382(9) Uani d 1 . .
C C13 0.2761(7) 0.1681(2) 0.4607(4) 0.0692(19) Uani d 1 . .
H H13 0.3571 0.1608 0.4660 0.083 Uiso calc 1 . .
N N14 0.3397(4) 0.34980(15) 0.4797(2) 0.0468(11) Uani d 1 . .
C C14 0.1967(7) 0.1381(2) 0.4831(4) 0.0704(19) Uani d 1 . .
H H14 0.2236 0.1106 0.5035 0.084 Uiso calc 1 . .
N N15 0.3404(4) 0.39454(15) 0.4942(2) 0.0478(11) Uani d 1 . .
C C15 0.0765(7) 0.1491(2) 0.4752(4) 0.0677(19) Uani d 1 . .
N N16 0.0487(4) 0.42303(14) 0.1252(2) 0.0384(9) Uani d 1 . .
C C16 0.0329(7) 0.1885(2) 0.4427(3) 0.0627(17) Uani d 1 . .
H H16 -0.0486 0.1950 0.4369 0.075 Uiso calc 1 . .
N N17 0.2155(4) 0.37604(14) 0.1654(2) 0.0363(9) Uani d 1 . .
C C17 0.3263(4) 0.41544(17) 0.4331(2) 0.0349(11) Uani d 1 . .
N N18 0.2821(4) 0.34534(15) 0.1365(2) 0.0400(10) Uani d 1 . .
C C18 0.3408(5) 0.48841(18) 0.4760(3) 0.0439(12) Uani d 1 . .
H H18 0.3455 0.4737 0.5183 0.053 Uiso calc 1 . .
N N19 0.2425(4) 0.34304(19) 0.0701(2) 0.0564(13) Uani d 1 . .
C C19 0.3504(5) 0.53648(17) 0.4773(3) 0.0408(12) Uani d 1 . .
N N20 0.1511(5) 0.37151(19) 0.0551(2) 0.0593(14) Uani d 1 . .
C C20 0.3618(4) 0.56385(17) 0.4187(3) 0.0391(11) Uani d 1 . .
N N21 0.5383(4) 0.27773(15) 0.2862(2) 0.0450(11) Uani d 1 . .
C C21 0.3745(5) 0.61070(18) 0.4273(3) 0.0496(14) Uani d 1 . .
H H21 0.3862 0.6287 0.3898 0.060 Uiso calc 1 . .
N N22 0.6443(5) 0.26012(19) 0.2880(3) 0.0613(14) Uani d 1 . .
C C22 0.3702(6) 0.6312(2) 0.4899(3) 0.0548(15) Uani d 1 . .
H H22 0.3777 0.6627 0.4944 0.066 Uiso calc 1 . .
N N23 0.6766(5) 0.2401(2) 0.3503(3) 0.0741(17) Uani d 1 . .
C C23 0.3544(5) 0.6043(2) 0.5470(3) 0.0528(14) Uani d 1 . .
N N24 0.4962(4) 0.27067(15) 0.3466(2) 0.0424(10) Uani d 1 . .
C C24 0.3482(5) 0.55804(19) 0.5421(3) 0.0487(13) Uani d 1 . .
H H24 0.3424 0.5405 0.5810 0.058 Uiso calc 1 . .
N N25 0.5830(6) 0.2344(2) 0.4502(3) 0.0830(19) Uani d 1 . .
H H25A 0.6435 0.2203 0.4725 0.100 Uiso calc 1 . .
H H25B 0.5213 0.2401 0.4699 0.100 Uiso calc 1 . .
C C25 0.1372(5) 0.39184(18) 0.1145(3) 0.0412(12) Uani d 1 . .
N N26 0.2707(4) 0.23936(15) 0.2606(2) 0.0453(11) Uani d 1 . .
C C26 -0.0171(5) 0.43764(19) 0.0693(3) 0.0431(12) Uani d 1 . .
H H26 0.0068 0.4294 0.0275 0.052 Uiso calc 1 . .
C C27 -0.1224(5) 0.46505(18) 0.0659(3) 0.0409(12) Uani d 1 . .
N N27 0.2163(6) 0.20047(19) 0.2543(3) 0.0734(12) Uani d 1 . .
C C28 -0.1803(4) 0.47505(19) 0.1242(3) 0.0409(12) Uani d 1 . .
N N28 0.2215(6) 0.18469(19) 0.1907(3) 0.0734(12) Uani d 1 . .
N N29 0.3145(4) 0.25004(15) 0.2019(2) 0.0466(11) Uani d 1 . .
C C29 -0.2919(5) 0.4954(2) 0.1119(3) 0.0485(13) Uani d 1 . .
H H29 -0.3338 0.5003 0.1488 0.058 Uiso calc 1 . .
N N30 0.3074(6) 0.2132(2) 0.0948(3) 0.086(2) Uani d 1 . .
H H30A 0.3459 0.2350 0.0785 0.104 Uiso calc 1 . .
H H30B 0.2846 0.1899 0.0695 0.104 Uiso calc 1 . .
C C30 -0.3424(5) 0.5086(2) 0.0474(3) 0.0511(14) Uani d 1 . .
H H30 -0.4171 0.5226 0.0408 0.061 Uiso calc 1 . .
N N31 0.1061(4) 0.50810(15) 0.3523(2) 0.0418(10) Uani d 1 . .
C C31 -0.2818(5) 0.5011(2) -0.0087(3) 0.0486(13) Uani d 1 . .
N N32 0.0759(4) 0.5352(2) 0.3990(3) 0.0625(15) Uani d 1 . .
C C32 -0.1761(5) 0.4793(2) 0.0000(3) 0.0494(14) Uani d 1 . .
H H32 -0.1377 0.4735 -0.0380 0.059 Uiso calc 1 . .
N N33 -0.0438(5) 0.5363(2) 0.3949(3) 0.0683(16) Uani d 1 . .
C C33 0.5850(6) 0.2474(2) 0.3850(3) 0.0588(16) Uani d 1 . .
N N34 0.0045(4) 0.49026(15) 0.3146(2) 0.0381(9) Uani d 1 . .
C C34 0.2824(6) 0.2156(2) 0.1606(3) 0.0626(17) Uani d 1 . .
N N35 -0.2011(4) 0.5002(2) 0.3217(3) 0.0705(17) Uani d 1 . .
H H35A -0.2225 0.4821 0.2876 0.085 Uiso calc 1 . .
H H35B -0.2544 0.5131 0.3423 0.085 Uiso calc 1 . .
C C35 0.2252(5) 0.57096(18) 0.1992(3) 0.0449(13) Uani d 1 . .
N N36 0.1048(4) 0.51459(15) 0.1923(2) 0.0401(10) Uani d 1 . .
C C36 -0.0850(5) 0.5083(2) 0.3425(3) 0.0494(14) Uani d 1 . .
N N37 0.0619(5) 0.54431(17) 0.1466(2) 0.0529(12) Uani d 1 . .
C C37 0.194(2) 0.3940(12) -0.1808(14) 0.141(6) Uani d 0.484(10) A 2
H H37A 0.1231 0.4091 -0.2040 0.169 Uiso calc 0.484(10) A 2
H H37B 0.2597 0.4157 -0.1773 0.169 Uiso calc 0.484(10) A 2
C C37' 0.233(2) 0.3846(11) -0.1770(13) 0.141(6) Uani d 0.516(10) A 1
H H37C 0.2024 0.4120 -0.2011 0.169 Uiso calc 0.516(10) A 1
H H37D 0.3197 0.3861 -0.1709 0.169 Uiso calc 0.516(10) A 1
N N38 0.1345(5) 0.58063(18) 0.1491(3) 0.0639(14) Uani d 1 . .
C C38 0.173(13) 0.380(3) -0.107(2) 0.137(10) Uani d 0.484(10) A 2
H H38A 0.1023 0.3619 -0.1103 0.206 Uiso calc 0.484(10) A 2
H H38B 0.1626 0.4075 -0.0813 0.206 Uiso calc 0.484(10) A 2
H H38C 0.2407 0.3636 -0.0852 0.206 Uiso calc 0.484(10) A 2
C C38' 0.192(11) 0.384(2) -0.105(2) 0.137(10) Uani d 0.516(10) A 1
H H38D 0.1095 0.3752 -0.1098 0.206 Uiso calc 0.516(10) A 1
H H38E 0.2012 0.4141 -0.0854 0.206 Uiso calc 0.516(10) A 1
H H38F 0.2401 0.3629 -0.0759 0.206 Uiso calc 0.516(10) A 1
N N39 0.2094(4) 0.53055(14) 0.2282(2) 0.0382(9) Uani d 1 . .
C C39 0.3483(13) 0.3569(7) -0.2244(10) 0.117(5) Uani d 0.484(10) A 2
H H39A 0.3901 0.3665 -0.1799 0.140 Uiso calc 0.484(10) A 2
H H39B 0.3649 0.3790 -0.2585 0.140 Uiso calc 0.484(10) A 2
C C39' 0.2622(15) 0.3437(7) -0.2752(10) 0.117(5) Uani d 0.516(10) A 1
H H39C 0.2694 0.3745 -0.2926 0.140 Uiso calc 0.516(10) A 1
H H39D 0.2163 0.3262 -0.3118 0.140 Uiso calc 0.516(10) A 1
N N40 0.3217(5) 0.59789(18) 0.2180(3) 0.0645(15) Uani d 1 . .
H H40A 0.3772 0.5893 0.2502 0.077 Uiso calc 1 . .
H H40B 0.3276 0.6236 0.1976 0.077 Uiso calc 1 . .
C C40 0.396(3) 0.3097(9) -0.243(2) 0.135(7) Uani d 0.484(10) A 2
H H40C 0.3864 0.3064 -0.2919 0.202 Uiso calc 0.484(10) A 2
H H40D 0.3512 0.2862 -0.2236 0.202 Uiso calc 0.484(10) A 2
H H40E 0.4789 0.3072 -0.2240 0.202 Uiso calc 0.484(10) A 2
C C40' 0.389(2) 0.3230(11) -0.2606(18) 0.135(7) Uani d 0.516(10) A 1
H H40F 0.4365 0.3343 -0.2936 0.202 Uiso calc 0.516(10) A 1
H H40G 0.3834 0.2903 -0.2639 0.202 Uiso calc 0.516(10) A 1
H H40H 0.4254 0.3314 -0.2150 0.202 Uiso calc 0.516(10) A 1
N N41 0.2219(15) 0.3560(8) -0.2219(9) 0.103(4) Uani d 0.484(10) A 2
H H41 0.1988 0.3282 -0.2008 0.124 Uiso d 0.484(10) A 2
C C41 0.1588(15) 0.3621(9) -0.2902(10) 0.147(7) Uani d 0.484(10) A 2
H H41A 0.1931 0.3424 -0.3220 0.177 Uiso calc 0.484(10) A 2
H H41B 0.1671 0.3935 -0.3046 0.177 Uiso calc 0.484(10) A 2
N N41' 0.1951(15) 0.3460(8) -0.2190(9) 0.103(4) Uani d 0.516(10) A 1
H H41' 0.2069 0.3189 -0.1914 0.124 Uiso d 0.516(10) A 1
C C41' 0.0704(13) 0.3512(9) -0.2460(12) 0.147(7) Uani d 0.516(10) A 1
H H41C 0.0473 0.3220 -0.2670 0.177 Uiso calc 0.516(10) A 1
H H41D 0.0305 0.3531 -0.2055 0.177 Uiso calc 0.516(10) A 1
N N42 -0.0147(11) 0.3378(4) 0.5054(5) 0.149(3) Uani d 1 . .
C C42 0.0241(18) 0.3506(10) -0.2923(16) 0.128(9) Uani d 0.484(10) A 2
H H42A -0.0224 0.3780 -0.2999 0.192 Uiso calc 0.484(10) A 2
H H42B 0.0117 0.3372 -0.2492 0.192 Uiso calc 0.484(10) A 2
H H42C -0.0003 0.3294 -0.3290 0.192 Uiso calc 0.484(10) A 2
C C42' 0.011(2) 0.3837(9) -0.2920(15) 0.139(10) Uani d 0.516(10) A 1
H H42D 0.0401 0.4137 -0.2786 0.208 Uiso calc 0.516(10) A 1
H H42E -0.0734 0.3823 -0.2906 0.208 Uiso calc 0.516(10) A 1
H H42F 0.0266 0.3773 -0.3379 0.208 Uiso calc 0.516(10) A 1
C C43 -0.0137(14) 0.3727(5) 0.4832(7) 0.149(3) Uani d 1 . .
C C44 -0.0170(10) 0.4147(3) 0.4516(5) 0.102(3) Uani d 1 . .
H H44A -0.0018 0.4111 0.4049 0.153 Uiso calc 1 . .
H H44B 0.0431 0.4341 0.4762 0.153 Uiso calc 1 . .
H H44C -0.0945 0.4282 0.4515 0.153 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 0.0378(4) 0.0362(4) 0.0384(4) -0.0008(3) 0.0084(3) -0.0070(3)
Cl1 0.0531(10) 0.1021(15) 0.1332(19) 0.0037(10) 0.0371(11) -0.0379(14)
O1 0.046(2) 0.051(2) 0.042(2) -0.0027(17) 0.0117(16) -0.0159(17)
N1 0.036(2) 0.038(2) 0.037(2) -0.0013(18) 0.0073(17) -0.0079(18)
C1 0.031(2) 0.035(3) 0.033(2) 0.004(2) 0.0067(19) -0.002(2)
Fe2 0.0452(4) 0.0296(4) 0.0421(4) -0.0017(3) 0.0106(3) -0.0010(3)
Cl2 0.1143(16) 0.0631(12) 0.1173(17) -0.0273(11) 0.0420(14) 0.0211(11)
O2 0.0399(18) 0.0295(17) 0.0372(18) 0.0011(14) 0.0098(14) -0.0030(14)
N2 0.035(2) 0.026(2) 0.034(2) -0.0036(17) 0.0042(16) -0.0037(16)
C2 0.039(3) 0.044(3) 0.039(3) -0.002(2) 0.009(2) -0.006(2)
Fe3 0.0334(4) 0.0298(4) 0.0312(4) -0.0006(3) 0.0056(3) -0.0024(3)
Cl3 0.1142(15) 0.0578(10) 0.0535(9) -0.0009(10) 0.0111(9) -0.0205(8)
O3 0.056(2) 0.041(2) 0.066(3) -0.0027(18) 0.0150(19) 0.0148(19)
N3 0.033(2) 0.032(2) 0.034(2) -0.0048(17) 0.0031(17) -0.0017(17)
C3 0.040(3) 0.054(3) 0.042(3) 0.004(3) 0.009(2) -0.012(3)
Fe4 0.0359(4) 0.0306(4) 0.0319(4) 0.0006(3) 0.0041(3) -0.0025(3)
Cl4 0.0784(11) 0.1013(14) 0.0436(8) 0.0271(10) -0.0020(8) 0.0135(9)
O4 0.0322(17) 0.0324(17) 0.0327(17) 0.0009(14) 0.0025(13) -0.0013(14)
N4 0.038(2) 0.038(2) 0.059(3) -0.003(2) 0.010(2) -0.005(2)
C4 0.044(3) 0.050(3) 0.034(3) 0.002(2) 0.010(2) -0.003(2)
Fe5 0.0339(4) 0.0393(4) 0.0296(4) 0.0019(3) 0.0031(3) -0.0014(3)
O5 0.053(2) 0.0368(19) 0.0351(18) -0.0050(16) 0.0084(16) -0.0026(15)
N5 0.036(2) 0.042(3) 0.058(3) -0.005(2) 0.013(2) -0.004(2)
C5 0.053(3) 0.055(4) 0.048(3) -0.004(3) 0.014(3) -0.013(3)
O6 0.0331(18) 0.068(3) 0.0345(19) 0.0040(17) 0.0034(15) 0.0035(17)
N6 0.043(2) 0.035(2) 0.043(2) -0.0073(19) 0.0102(19) 0.0002(19)
C6 0.069(4) 0.058(4) 0.054(4) 0.009(3) 0.019(3) -0.011(3)
N7 0.035(2) 0.035(2) 0.036(2) 0.0009(18) 0.0076(17) -0.0014(18)
C7 0.049(3) 0.068(4) 0.068(4) 0.004(3) 0.022(3) -0.016(3)
O7 0.091(4) 0.113(5) 0.089(4) 0.005(3) 0.016(3) -0.020(3)
N8 0.034(2) 0.046(3) 0.035(2) 0.0000(19) 0.0066(17) 0.0013(19)
C8 0.053(3) 0.057(4) 0.058(4) -0.001(3) 0.018(3) -0.014(3)
N9 0.036(2) 0.062(3) 0.062(3) -0.003(2) 0.008(2) 0.008(3)
C9 0.040(3) 0.040(3) 0.044(3) -0.008(2) 0.009(2) -0.004(2)
N10 0.038(3) 0.059(3) 0.075(4) -0.003(2) 0.012(2) 0.019(3)
C10 0.051(3) 0.039(3) 0.055(3) -0.002(3) 0.013(3) -0.002(3)
N11 0.042(2) 0.028(2) 0.037(2) -0.0019(17) 0.0043(18) -0.0036(17)
C11 0.067(4) 0.038(3) 0.048(3) -0.011(3) 0.019(3) 0.001(2)
N12 0.041(2) 0.027(2) 0.031(2) 0.0004(17) 0.0073(17) 0.0010(16)
C12 0.064(4) 0.036(3) 0.050(3) -0.001(3) 0.017(3) -0.001(2)
N13 0.046(2) 0.029(2) 0.039(2) 0.0019(18) 0.0028(18) 0.0000(18)
C13 0.076(5) 0.042(3) 0.090(5) -0.002(3) 0.017(4) 0.011(3)
N14 0.071(3) 0.034(2) 0.035(2) -0.001(2) 0.007(2) 0.0002(18)
C14 0.088(5) 0.040(3) 0.085(5) 0.002(3) 0.020(4) 0.012(3)
N15 0.071(3) 0.035(2) 0.035(2) 0.004(2) 0.002(2) -0.0008(19)
C15 0.092(5) 0.040(3) 0.075(5) -0.019(3) 0.021(4) 0.000(3)
N16 0.038(2) 0.042(2) 0.034(2) -0.0015(19) 0.0030(18) -0.0005(18)
C16 0.076(4) 0.045(3) 0.070(4) -0.009(3) 0.020(3) 0.004(3)
N17 0.036(2) 0.037(2) 0.037(2) -0.0025(18) 0.0082(18) -0.0087(18)
C17 0.038(3) 0.036(3) 0.030(2) 0.002(2) 0.004(2) -0.004(2)
N18 0.041(2) 0.046(3) 0.035(2) 0.001(2) 0.0106(18) -0.0092(19)
C18 0.058(3) 0.039(3) 0.035(3) -0.003(3) 0.004(2) -0.003(2)
N19 0.060(3) 0.072(3) 0.037(3) 0.015(3) 0.005(2) -0.012(2)
C19 0.048(3) 0.036(3) 0.038(3) -0.004(2) 0.004(2) -0.007(2)
N20 0.064(3) 0.078(4) 0.034(2) 0.021(3) -0.001(2) -0.010(2)
C20 0.039(3) 0.035(3) 0.042(3) 0.001(2) 0.003(2) -0.005(2)
N21 0.047(3) 0.037(2) 0.051(3) 0.002(2) 0.009(2) -0.002(2)
C21 0.065(4) 0.033(3) 0.049(3) -0.001(3) 0.001(3) -0.002(2)
N22 0.060(3) 0.061(3) 0.065(3) 0.022(3) 0.019(3) 0.012(3)
C22 0.068(4) 0.035(3) 0.061(4) -0.004(3) 0.006(3) -0.011(3)
N23 0.064(3) 0.089(4) 0.073(4) 0.031(3) 0.024(3) 0.026(3)
C23 0.061(4) 0.048(3) 0.049(3) 0.000(3) 0.007(3) -0.015(3)
N24 0.046(3) 0.037(2) 0.044(2) 0.004(2) 0.008(2) 0.0011(19)
C24 0.063(4) 0.046(3) 0.037(3) 0.000(3) 0.007(3) -0.005(2)
N25 0.076(4) 0.108(5) 0.067(4) 0.031(4) 0.017(3) 0.034(4)
C25 0.042(3) 0.046(3) 0.034(3) 0.002(2) 0.003(2) -0.003(2)
N26 0.050(3) 0.035(2) 0.052(3) -0.009(2) 0.012(2) -0.007(2)
C26 0.047(3) 0.050(3) 0.032(3) 0.002(3) 0.004(2) -0.005(2)
C27 0.040(3) 0.045(3) 0.035(3) -0.003(2) -0.003(2) 0.000(2)
N27 0.099(3) 0.052(2) 0.074(3) -0.028(2) 0.029(2) -0.0225(19)
C28 0.035(3) 0.049(3) 0.039(3) -0.007(2) 0.003(2) 0.003(2)
N28 0.099(3) 0.052(2) 0.074(3) -0.028(2) 0.029(2) -0.0225(19)
N29 0.051(3) 0.037(2) 0.053(3) -0.003(2) 0.012(2) -0.011(2)
C29 0.042(3) 0.057(4) 0.047(3) 0.005(3) 0.010(2) 0.008(3)
N30 0.110(5) 0.085(4) 0.070(4) -0.039(4) 0.032(4) -0.035(3)
C30 0.040(3) 0.057(4) 0.054(3) 0.008(3) -0.003(3) 0.002(3)
N31 0.037(2) 0.049(3) 0.038(2) 0.002(2) 0.0025(18) -0.012(2)
C31 0.048(3) 0.053(3) 0.042(3) 0.004(3) -0.003(2) 0.005(3)
N32 0.045(3) 0.080(4) 0.063(3) 0.001(3) 0.008(2) -0.035(3)
C32 0.052(3) 0.060(4) 0.036(3) 0.002(3) 0.006(2) 0.000(3)
N33 0.047(3) 0.089(4) 0.070(4) 0.009(3) 0.011(3) -0.039(3)
C33 0.061(4) 0.057(4) 0.058(4) 0.014(3) 0.008(3) 0.008(3)
N34 0.034(2) 0.045(2) 0.035(2) 0.0053(19) 0.0064(17) -0.0013(19)
C34 0.068(4) 0.060(4) 0.064(4) -0.014(3) 0.023(3) -0.024(3)
N35 0.037(3) 0.097(4) 0.079(4) 0.002(3) 0.015(3) -0.032(3)
C35 0.059(3) 0.030(3) 0.048(3) 0.000(3) 0.013(3) 0.002(2)
N36 0.044(2) 0.042(2) 0.034(2) 0.005(2) 0.0052(18) 0.0007(19)
C36 0.042(3) 0.057(4) 0.050(3) 0.004(3) 0.013(2) -0.008(3)
N37 0.061(3) 0.052(3) 0.043(3) 0.005(2) 0.000(2) 0.008(2)
C37 0.172(11) 0.116(10) 0.138(8) -0.011(8) 0.036(8) -0.028(7)
C37' 0.172(11) 0.116(10) 0.138(8) -0.011(8) 0.036(8) -0.028(7)
N38 0.082(4) 0.051(3) 0.055(3) -0.005(3) -0.004(3) 0.017(2)
C38 0.19(3) 0.125(13) 0.087(7) 0.009(12) -0.006(11) -0.011(7)
C38' 0.19(3) 0.125(13) 0.087(7) 0.009(12) -0.006(11) -0.011(7)
N39 0.043(2) 0.034(2) 0.037(2) 0.0010(19) 0.0071(19) -0.0002(18)
C39 0.115(8) 0.132(9) 0.104(8) -0.021(7) 0.017(6) -0.004(7)
C39' 0.115(8) 0.132(9) 0.104(8) -0.021(7) 0.017(6) -0.004(7)
N40 0.078(4) 0.048(3) 0.065(3) -0.015(3) 0.003(3) 0.013(3)
C40 0.126(8) 0.143(11) 0.137(12) 0.003(8) 0.025(7) 0.001(9)
C40' 0.126(8) 0.143(11) 0.137(12) 0.003(8) 0.025(7) 0.001(9)
N41 0.121(8) 0.087(10) 0.101(6) -0.005(8) 0.015(7) -0.009(6)
C41 0.139(10) 0.161(10) 0.136(10) 0.012(8) 0.000(7) 0.012(8)
N41' 0.121(8) 0.087(10) 0.101(6) -0.005(8) 0.015(7) -0.009(6)
C41' 0.139(10) 0.161(10) 0.136(10) 0.012(8) 0.000(7) 0.012(8)
N42 0.204(8) 0.123(7) 0.123(6) 0.034(6) 0.039(5) 0.052(5)
C42 0.117(11) 0.125(12) 0.137(12) -0.006(9) 0.002(9) 0.000(9)
C42' 0.17(2) 0.117(18) 0.13(2) 0.060(17) 0.036(16) 0.045(16)
C43 0.204(8) 0.123(7) 0.123(6) 0.034(6) 0.039(5) 0.052(5)
C44 0.133(8) 0.096(7) 0.079(6) 0.009(6) 0.022(5) -0.004(5)
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Fe1 O2 . . 174.36(15) ?
O1 Fe1 N29 . . 90.87(17) ?
O2 Fe1 N29 . . 83.59(15) ?
O1 Fe1 N18 . . 96.17(16) ?
O2 Fe1 N18 . . 85.21(14) ?
N29 Fe1 N18 . . 92.63(18) ?
O1 Fe1 N21 . . 95.49(17) ?
O2 Fe1 N21 . . 83.13(15) ?
N29 Fe1 N21 . . 86.65(18) ?
N18 Fe1 N21 . . 168.32(16) ?
O1 Fe1 N1 . . 86.57(15) ?
O2 Fe1 N1 . . 98.89(14) ?
N29 Fe1 N1 . . 175.86(17) ?
N18 Fe1 N1 . . 90.89(16) ?
N21 Fe1 N1 . . 90.34(16) ?
C4 O1 Fe1 . . 128.2(3) ?
C2 N1 C1 . . 116.0(4) ?
C2 N1 Fe1 . . 119.7(3) ?
C1 N1 Fe1 . . 123.9(3) ?
N2 C1 N5 . . 111.0(4) ?
N2 C1 N1 . . 121.7(4) ?
N5 C1 N1 . . 127.3(4) ?
O3 Fe2 O2 . . 170.98(16) ?
O3 Fe2 N24 . . 86.78(17) ?
O2 Fe2 N24 . . 84.28(15) ?
O3 Fe2 N26 . . 96.03(18) ?
O2 Fe2 N26 . . 82.62(15) ?
N24 Fe2 N26 . . 89.15(17) ?
O3 Fe2 N13 . . 98.76(17) ?
O2 Fe2 N13 . . 84.00(14) ?
N24 Fe2 N13 . . 99.67(16) ?
N26 Fe2 N13 . . 163.14(17) ?
O3 Fe2 N6 . . 86.27(16) ?
O2 Fe2 N6 . . 102.56(15) ?
N24 Fe2 N6 . . 172.14(16) ?
N26 Fe2 N6 . . 87.92(17) ?
N13 Fe2 N6 . . 85.03(16) ?
Fe3 O2 Fe2 . . 120.95(17) ?
Fe3 O2 Fe1 . . 119.71(17) ?
Fe2 O2 Fe1 . . 119.17(16) ?
C1 N2 N3 . . 105.2(4) ?
C1 N2 Fe3 . . 139.0(3) ?
N3 N2 Fe3 . . 115.7(3) ?
N1 C2 C3 . . 126.5(5) ?
N1 C2 H2 . . 116.7 ?
C3 C2 H2 . . 116.7 ?
O2 Fe3 O4 . . 178.83(14) ?
O2 Fe3 N2 . . 93.40(15) ?
O4 Fe3 N2 . . 86.29(14) ?
O2 Fe3 N7 . . 94.46(15) ?
O4 Fe3 N7 . . 85.85(14) ?
N2 Fe3 N7 . . 172.13(15) ?
O2 Fe3 N17 . . 87.47(15) ?
O4 Fe3 N17 . . 93.65(15) ?
N2 Fe3 N17 . . 89.50(15) ?
N7 Fe3 N17 . . 91.31(15) ?
O2 Fe3 N12 . . 85.41(14) ?
O4 Fe3 N12 . . 93.47(14) ?
N2 Fe3 N12 . . 90.96(15) ?
N7 Fe3 N12 . . 89.21(15) ?
N17 Fe3 N12 . . 172.88(15) ?
C12 O3 Fe2 . . 132.1(4) ?
N4 N3 N2 . . 108.9(4) ?
N4 N3 Fe4 . . 132.9(3) ?
N2 N3 Fe4 . . 118.0(3) ?
C8 C3 C4 . . 118.0(5) ?
C8 C3 C2 . . 118.0(5) ?
C4 C3 C2 . . 124.1(5) ?
O4 Fe4 O5 . . 175.77(14) ?
O4 Fe4 N39 . . 85.27(15) ?
O5 Fe4 N39 . . 91.20(15) ?
O4 Fe4 N31 . . 83.73(15) ?
O5 Fe4 N31 . . 98.42(16) ?
N39 Fe4 N31 . . 86.61(17) ?
O4 Fe4 N3 . . 83.57(14) ?
O5 Fe4 N3 . . 94.56(15) ?
N39 Fe4 N3 . . 96.94(15) ?
N31 Fe4 N3 . . 166.48(16) ?
O4 Fe4 N11 . . 98.95(14) ?
O5 Fe4 N11 . . 84.89(14) ?
N39 Fe4 N11 . . 170.57(15) ?
N31 Fe4 N11 . . 85.48(16) ?
N3 Fe4 N11 . . 91.93(15) ?
Fe3 O4 Fe4 . . 120.87(16) ?
Fe3 O4 Fe5 . . 120.55(16) ?
Fe4 O4 Fe5 . . 118.58(16) ?
N3 N4 N5 . . 109.4(4) ?
O1 C4 C5 . . 118.9(5) ?
O1 C4 C3 . . 122.1(5) ?
C5 C4 C3 . . 119.0(5) ?
O6 Fe5 O4 . . 175.84(14) ?
O6 Fe5 N34 . . 90.87(16) ?
O4 Fe5 N34 . . 85.43(14) ?
O6 Fe5 N36 . . 98.13(16) ?
O4 Fe5 N36 . . 83.52(15) ?
N34 Fe5 N36 . . 86.03(16) ?
O6 Fe5 N8 . . 95.56(16) ?
O4 Fe5 N8 . . 82.88(14) ?
N34 Fe5 N8 . . 94.82(16) ?
N36 Fe5 N8 . . 166.27(16) ?
O6 Fe5 N16 . . 84.85(15) ?
O4 Fe5 N16 . . 99.05(14) ?
N34 Fe5 N16 . . 171.91(16) ?
N36 Fe5 N16 . . 87.78(16) ?
N8 Fe5 N16 . . 92.43(16) ?
C20 O5 Fe4 . . 128.2(3) ?
N4 N5 C1 . . 105.4(4) ?
C6 C5 C4 . . 120.7(5) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C28 O6 Fe5 . . 131.3(3) ?
C10 N6 C9 . . 115.1(4) ?
C10 N6 Fe2 . . 122.3(4) ?
C9 N6 Fe2 . . 122.7(3) ?
C5 C6 C7 . . 119.8(6) ?
C5 C6 H6 . . 120.1 ?
C7 C6 H6 . . 120.1 ?
C9 N7 N8 . . 105.3(4) ?
C9 N7 Fe3 . . 139.2(4) ?
N8 N7 Fe3 . . 115.2(3) ?
C8 C7 C6 . . 120.7(6) ?
C8 C7 Cl1 . . 120.2(5) ?
C6 C7 Cl1 . . 119.1(5) ?
H7A O7 H7B . . 111.6 ?
N9 N8 N7 . . 109.1(4) ?
N9 N8 Fe5 . . 131.3(3) ?
N7 N8 Fe5 . . 119.3(3) ?
C7 C8 C3 . . 121.6(6) ?
C7 C8 H8 . . 119.2 ?
C3 C8 H8 . . 119.2 ?
N8 N9 N10 . . 108.5(4) ?
N7 C9 N10 . . 111.1(5) ?
N7 C9 N6 . . 122.3(4) ?
N10 C9 N6 . . 126.6(5) ?
C9 N10 N9 . . 106.0(4) ?
N6 C10 C11 . . 126.8(5) ?
N6 C10 H10 . . 116.6 ?
C11 C10 H10 . . 116.6 ?
C18 N11 C17 . . 115.7(4) ?
C18 N11 Fe4 . . 120.1(3) ?
C17 N11 Fe4 . . 123.5(3) ?
C16 C11 C12 . . 120.7(6) ?
C16 C11 C10 . . 116.5(6) ?
C12 C11 C10 . . 122.8(5) ?
C17 N12 N13 . . 105.3(4) ?
C17 N12 Fe3 . . 138.0(3) ?
N13 N12 Fe3 . . 115.3(3) ?
O3 C12 C11 . . 123.5(5) ?
O3 C12 C13 . . 118.2(6) ?
C11 C12 C13 . . 118.2(6) ?
N14 N13 N12 . . 109.0(4) ?
N14 N13 Fe2 . . 133.3(3) ?
N12 N13 Fe2 . . 117.7(3) ?
C14 C13 C12 . . 120.8(7) ?
C14 C13 H13 . . 119.6 ?
C12 C13 H13 . . 119.6 ?
N13 N14 N15 . . 109.2(4) ?
C13 C14 C15 . . 119.5(6) ?
C13 C14 H14 . . 120.3 ?
C15 C14 H14 . . 120.3 ?
C17 N15 N14 . . 105.1(4) ?
C16 C15 C14 . . 121.8(6) ?
C16 C15 Cl2 . . 120.7(6) ?
C14 C15 Cl2 . . 117.5(5) ?
C26 N16 C25 . . 115.0(4) ?
C26 N16 Fe5 . . 120.4(4) ?
C25 N16 Fe5 . . 124.3(3) ?
C15 C16 C11 . . 118.8(7) ?
C15 C16 H16 . . 120.6 ?
C11 C16 H16 . . 120.6 ?
C25 N17 N18 . . 105.6(4) ?
C25 N17 Fe3 . . 138.7(3) ?
N18 N17 Fe3 . . 115.6(3) ?
N12 C17 N15 . . 111.3(4) ?
N12 C17 N11 . . 121.7(4) ?
N15 C17 N11 . . 127.0(4) ?
N19 N18 N17 . . 108.7(4) ?
N19 N18 Fe1 . . 133.2(3) ?
N17 N18 Fe1 . . 118.1(3) ?
N11 C18 C19 . . 126.3(5) ?
N11 C18 H18 . . 116.8 ?
C19 C18 H18 . . 116.8 ?
N18 N19 N20 . . 109.2(4) ?
C18 C19 C24 . . 116.7(5) ?
C18 C19 C20 . . 124.3(5) ?
C24 C19 C20 . . 119.1(5) ?
N19 N20 C25 . . 105.9(4) ?
O5 C20 C21 . . 119.9(5) ?
O5 C20 C19 . . 121.4(4) ?
C21 C20 C19 . . 118.7(5) ?
N22 N21 N24 . . 110.7(4) ?
N22 N21 Fe1 . . 131.2(4) ?
N24 N21 Fe1 . . 117.8(3) ?
C22 C21 C20 . . 121.6(6) ?
C22 C21 H21 . . 119.2 ?
C20 C21 H21 . . 119.2 ?
N21 N22 N23 . . 108.9(5) ?
C21 C22 C23 . . 119.5(5) ?
C21 C22 H22 . . 120.2 ?
C23 C22 H22 . . 120.2 ?
C33 N23 N22 . . 105.2(5) ?
C24 C23 C22 . . 121.0(5) ?
C24 C23 Cl3 . . 120.9(5) ?
C22 C23 Cl3 . . 118.1(4) ?
C33 N24 N21 . . 103.7(4) ?
C33 N24 Fe2 . . 138.3(4) ?
N21 N24 Fe2 . . 116.2(3) ?
C23 C24 C19 . . 120.0(5) ?
C23 C24 H24 . . 120.0 ?
C19 C24 H24 . . 120.0 ?
C33 N25 H25A . . 120.0 ?
C33 N25 H25B . . 120.0 ?
H25A N25 H25B . . 120.0 ?
N17 C25 N20 . . 110.6(5) ?
N17 C25 N16 . . 122.2(4) ?
N20 C25 N16 . . 127.0(5) ?
N27 N26 N29 . . 110.5(4) ?
N27 N26 Fe2 . . 131.8(4) ?
N29 N26 Fe2 . . 117.5(3) ?
N16 C26 C27 . . 126.3(5) ?
N16 C26 H26 . . 116.8 ?
C27 C26 H26 . . 116.8 ?
C32 C27 C28 . . 119.2(5) ?
C32 C27 C26 . . 116.9(5) ?
C28 C27 C26 . . 123.6(5) ?
N26 N27 N28 . . 108.0(5) ?
O6 C28 C29 . . 120.9(5) ?
O6 C28 C27 . . 121.6(5) ?
C29 C28 C27 . . 117.4(5) ?
C34 N28 N27 . . 106.0(5) ?
C34 N29 N26 . . 104.2(5) ?
C34 N29 Fe1 . . 138.2(4) ?
N26 N29 Fe1 . . 117.3(3) ?
C30 C29 C28 . . 122.0(5) ?
C30 C29 H29 . . 119.0 ?
C28 C29 H29 . . 119.0 ?
C34 N30 H30A . . 120.0 ?
C34 N30 H30B . . 120.0 ?
H30A N30 H30B . . 120.0 ?
C29 C30 C31 . . 120.0(5) ?
C29 C30 H30 . . 120.0 ?
C31 C30 H30 . . 120.0 ?
N32 N31 N34 . . 109.2(4) ?
N32 N31 Fe4 . . 132.7(4) ?
N34 N31 Fe4 . . 117.6(3) ?
C32 C31 C30 . . 120.3(5) ?
C32 C31 Cl4 . . 120.4(5) ?
C30 C31 Cl4 . . 119.3(4) ?
N31 N32 N33 . . 109.8(4) ?
C31 C32 C27 . . 120.9(5) ?
C31 C32 H32 . . 119.6 ?
C27 C32 H32 . . 119.6 ?
N32 N33 C36 . . 105.3(4) ?
N23 C33 N25 . . 124.2(6) ?
N23 C33 N24 . . 111.5(6) ?
N25 C33 N24 . . 124.3(6) ?
C36 N34 N31 . . 104.6(4) ?
C36 N34 Fe5 . . 138.6(4) ?
N31 N34 Fe5 . . 115.9(3) ?
N29 C34 N28 . . 111.3(6) ?
N29 C34 N30 . . 123.2(6) ?
N28 C34 N30 . . 125.4(6) ?
C36 N35 H35A . . 120.0 ?
C36 N35 H35B . . 120.0 ?
H35A N35 H35B . . 120.0 ?
N39 C35 N38 . . 111.3(5) ?
N39 C35 N40 . . 123.6(5) ?
N38 C35 N40 . . 125.1(5) ?
N37 N36 N39 . . 109.5(4) ?
N37 N36 Fe5 . . 131.3(4) ?
N39 N36 Fe5 . . 118.6(3) ?
N34 C36 N35 . . 125.1(5) ?
N34 C36 N33 . . 111.1(5) ?
N35 C36 N33 . . 123.9(5) ?
N36 N37 N38 . . 110.2(5) ?
N41 C37 C38 . . 114(3) ?
N41 C37 H37A . . 108.8 ?
C38 C37 H37A . . 108.8 ?
N41 C37 H37B . . 108.8 ?
C38 C37 H37B . . 108.8 ?
H37A C37 H37B . . 107.7 ?
N41' C37' C38' . . 114.5(11) ?
N41' C37' H37C . . 108.6 ?
C38' C37' H37C . . 108.6 ?
N41' C37' H37D . . 108.6 ?
C38' C37' H37D . . 108.6 ?
H37C C37' H37D . . 107.6 ?
N37 N38 C35 . . 104.8(4) ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C37' C38' H38D . . 109.5 ?
C37' C38' H38E . . 109.5 ?
H38D C38' H38E . . 109.5 ?
C37' C38' H38F . . 109.5 ?
H38D C38' H38F . . 109.5 ?
H38E C38' H38F . . 109.5 ?
C35 N39 N36 . . 104.0(4) ?
C35 N39 Fe4 . . 139.4(4) ?
N36 N39 Fe4 . . 115.2(3) ?
N41 C39 C40 . . 112(2) ?
N41 C39 H39A . . 109.3 ?
C40 C39 H39A . . 109.3 ?
N41 C39 H39B . . 109.3 ?
C40 C39 H39B . . 109.3 ?
H39A C39 H39B . . 107.9 ?
N41' C39' C40' . . 117(2) ?
N41' C39' H39C . . 108.0 ?
C40' C39' H39C . . 108.0 ?
N41' C39' H39D . . 108.0 ?
C40' C39' H39D . . 108.0 ?
H39C C39' H39D . . 107.3 ?
C35 N40 H40A . . 120.0 ?
C35 N40 H40B . . 120.0 ?
H40A N40 H40B . . 120.0 ?
C39 C40 H40C . . 109.5 ?
C39 C40 H40D . . 109.5 ?
H40C C40 H40D . . 109.5 ?
C39 C40 H40E . . 109.5 ?
H40C C40 H40E . . 109.5 ?
H40D C40 H40E . . 109.5 ?
C39' C40' H40F . . 109.5 ?
C39' C40' H40G . . 109.5 ?
H40F C40' H40G . . 109.5 ?
C39' C40' H40H . . 109.5 ?
H40F C40' H40H . . 109.5 ?
H40G C40' H40H . . 109.5 ?
C41 N41 C39 . . 109.1(10) ?
C41 N41 C37 . . 108.0(10) ?
C39 N41 C37 . . 107.7(10) ?
C41 N41 H41 . . 112.1 ?
C39 N41 H41 . . 111.2 ?
C37 N41 H41 . . 108.7 ?
N41 C41 C42 . . 110(2) ?
N41 C41 H41A . . 109.6 ?
C42 C41 H41A . . 109.6 ?
N41 C41 H41B . . 109.6 ?
C42 C41 H41B . . 109.6 ?
H41A C41 H41B . . 108.1 ?
C39' N41' C37' . . 109.5(10) ?
C39' N41' C41' . . 108.8(10) ?
C37' N41' C41' . . 108.8(10) ?
C39' N41' H41' . . 110.7 ?
C37' N41' H41' . . 109.0 ?
C41' N41' H41' . . 110.1 ?
C42' C41' N41' . . 131(2) ?
C42' C41' H41C . . 104.6 ?
N41' C41' H41C . . 104.6 ?
C42' C41' H41D . . 104.6 ?
N41' C41' H41D . . 104.6 ?
H41C C41' H41D . . 105.7 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41' C42' H42D . . 109.5 ?
C41' C42' H42E . . 109.5 ?
H42D C42' H42E . . 109.5 ?
C41' C42' H42F . . 109.5 ?
H42D C42' H42F . . 109.5 ?
H42E C42' H42F . . 109.5 ?
N42 C43 C44 . . 176.0(17) ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 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 O1 . 1.903(3) ?
Fe1 O2 . 1.922(3) ?
Fe1 N29 . 2.098(4) ?
Fe1 N18 . 2.151(4) ?
Fe1 N21 . 2.164(5) ?
Fe1 N1 . 2.186(4) ?
Cl1 C7 . 1.744(6) ?
O1 C4 . 1.300(6) ?
N1 C2 . 1.306(6) ?
N1 C1 . 1.403(6) ?
C1 N2 . 1.317(6) ?
C1 N5 . 1.337(6) ?
Fe2 O3 . 1.891(4) ?
Fe2 O2 . 1.912(3) ?
Fe2 N24 . 2.114(4) ?
Fe2 N26 . 2.138(4) ?
Fe2 N13 . 2.179(4) ?
Fe2 N6 . 2.207(4) ?
Cl2 C15 . 1.742(7) ?
O2 Fe3 . 1.872(3) ?
N2 N3 . 1.356(5) ?
N2 Fe3 . 2.095(4) ?
C2 C3 . 1.423(7) ?
C2 H2 . 0.9300 ?
Fe3 O4 . 1.890(3) ?
Fe3 N7 . 2.118(4) ?
Fe3 N17 . 2.123(4) ?
Fe3 N12 . 2.135(4) ?
Cl3 C23 . 1.731(6) ?
O3 C12 . 1.301(7) ?
N3 N4 . 1.304(6) ?
N3 Fe4 . 2.183(4) ?
C3 C8 . 1.401(8) ?
C3 C4 . 1.417(8) ?
Fe4 O4 . 1.901(3) ?
Fe4 O5 . 1.909(3) ?
Fe4 N39 . 2.107(4) ?
Fe4 N31 . 2.153(4) ?
Fe4 N11 . 2.212(4) ?
Cl4 C31 . 1.747(5) ?
O4 Fe5 . 1.923(3) ?
N4 N5 . 1.333(6) ?
C4 C5 . 1.409(7) ?
Fe5 O6 . 1.908(3) ?
Fe5 N34 . 2.095(4) ?
Fe5 N36 . 2.135(4) ?
Fe5 N8 . 2.160(4) ?
Fe5 N16 . 2.212(4) ?
O5 C20 . 1.328(6) ?
C5 C6 . 1.378(8) ?
C5 H5 . 0.9300 ?
O6 C28 . 1.311(6) ?
N6 C10 . 1.300(7) ?
N6 C9 . 1.403(7) ?
C6 C7 . 1.377(9) ?
C6 H6 . 0.9300 ?
N7 C9 . 1.321(6) ?
N7 N8 . 1.350(6) ?
C7 C8 . 1.365(8) ?
O7 H7A . 0.8086 ?
O7 H7B . 0.8275 ?
N8 N9 . 1.323(6) ?
C8 H8 . 0.9300 ?
N9 N10 . 1.338(7) ?
C9 N10 . 1.332(7) ?
C10 C11 . 1.442(8) ?
C10 H10 . 0.9300 ?
N11 C18 . 1.306(6) ?
N11 C17 . 1.404(6) ?
C11 C16 . 1.396(8) ?
C11 C12 . 1.398(9) ?
N12 C17 . 1.315(6) ?
N12 N13 . 1.352(5) ?
C12 C13 . 1.411(8) ?
N13 N14 . 1.303(6) ?
C13 C14 . 1.373(9) ?
C13 H13 . 0.9300 ?
N14 N15 . 1.342(6) ?
C14 C15 . 1.381(10) ?
C14 H14 . 0.9300 ?
N15 C17 . 1.334(6) ?
C15 C16 . 1.375(9) ?
N16 C26 . 1.303(6) ?
N16 C25 . 1.392(7) ?
C16 H16 . 0.9300 ?
N17 C25 . 1.317(6) ?
N17 N18 . 1.350(6) ?
N18 N19 . 1.313(6) ?
C18 C19 . 1.413(7) ?
C18 H18 . 0.9300 ?
N19 N20 . 1.326(7) ?
C19 C24 . 1.421(7) ?
C19 C20 . 1.422(7) ?
N20 C25 . 1.336(7) ?
C20 C21 . 1.388(7) ?
N21 N22 . 1.298(6) ?
N21 N24 . 1.356(6) ?
C21 C22 . 1.373(8) ?
C21 H21 . 0.9300 ?
N22 N23 . 1.356(7) ?
C22 C23 . 1.401(9) ?
C22 H22 . 0.9300 ?
N23 C33 . 1.334(8) ?
C23 C24 . 1.359(8) ?
N24 C33 . 1.347(7) ?
C24 H24 . 0.9300 ?
N25 C33 . 1.339(8) ?
N25 H25A . 0.8600 ?
N25 H25B . 0.8600 ?
N26 N27 . 1.292(7) ?
N26 N29 . 1.354(6) ?
C26 C27 . 1.428(7) ?
C26 H26 . 0.9300 ?
C27 C32 . 1.408(7) ?
C27 C28 . 1.428(7) ?
N27 N28 . 1.340(8) ?
C28 C29 . 1.383(7) ?
N28 C34 . 1.326(8) ?
N29 C34 . 1.313(7) ?
C29 C30 . 1.366(8) ?
C29 H29 . 0.9300 ?
N30 C34 . 1.361(9) ?
N30 H30A . 0.8600 ?
N30 H30B . 0.8600 ?
C30 C31 . 1.395(8) ?
C30 H30 . 0.9300 ?
N31 N32 . 1.294(6) ?
N31 N34 . 1.373(6) ?
C31 C32 . 1.342(8) ?
N32 N33 . 1.341(7) ?
C32 H32 . 0.9300 ?
N33 C36 . 1.343(7) ?
N34 C36 . 1.328(7) ?
N35 C36 . 1.336(7) ?
N35 H35A . 0.8600 ?
N35 H35B . 0.8600 ?
C35 N39 . 1.337(6) ?
C35 N38 . 1.341(8) ?
C35 N40 . 1.352(7) ?
N36 N37 . 1.291(6) ?
N36 N39 . 1.367(6) ?
N37 N38 . 1.340(7) ?
C37 N41 . 1.435(10) ?
C37 C38 . 1.542(10) ?
C37 H37A . 0.9700 ?
C37 H37B . 0.9700 ?
C37' N41' . 1.428(10) ?
C37' C38' . 1.542(10) ?
C37' H37C . 0.9700 ?
C37' H37D . 0.9700 ?
C38 H38A . 0.9600 ?
C38 H38B . 0.9600 ?
C38 H38C . 0.9600 ?
C38' H38D . 0.9600 ?
C38' H38E . 0.9600 ?
C38' H38F . 0.9600 ?
C39 N41 . 1.435(10) ?
C39 C40 . 1.544(10) ?
C39 H39A . 0.9700 ?
C39 H39B . 0.9700 ?
C39' N41' . 1.428(10) ?
C39' C40' . 1.541(10) ?
C39' H39C . 0.9700 ?
C39' H39D . 0.9700 ?
N40 H40A . 0.8600 ?
N40 H40B . 0.8600 ?
C40 H40C . 0.9600 ?
C40 H40D . 0.9600 ?
C40 H40E . 0.9600 ?
C40' H40F . 0.9600 ?
C40' H40G . 0.9600 ?
C40' H40H . 0.9600 ?
N41 C41 . 1.434(10) ?
N41 H41 . 0.9664 ?
C41 C42 . 1.552(10) ?
C41 H41A . 0.9700 ?
C41 H41B . 0.9700 ?
N41' C41' . 1.437(10) ?
N41' H41' . 0.9577 ?
C41' C42' . 1.41(3) ?
C41' H41C . 0.9700 ?
C41' H41D . 0.9700 ?
N42 C43 . 1.112(14) ?
C42 H42A . 0.9600 ?
C42 H42B . 0.9600 ?
C42 H42C . 0.9600 ?
C42' H42D . 0.9600 ?
C42' H42E . 0.9600 ?
C42' H42F . 0.9600 ?
C43 C44 . 1.377(14) ?
C44 H44A . 0.9600 ?
C44 H44B . 0.9600 ?
C44 H44C . 0.9600 ?
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
N25 H25B Cl1 4_566 0.86 2.95 3.496(6) 123.3
N25 H25B O3 . 0.86 2.40 2.990(7) 126.0
N30 H30A O1 . 0.86 2.39 3.030(7) 132.1
N35 H35A O6 . 0.86 2.41 3.056(6) 132.1
N35 H35A N5 1_455 0.86 2.42 3.089(7) 134.7
N40 H40A O5 . 0.86 2.48 3.103(6) 129.7
N40 H40B N27 2_555 0.86 2.52 3.096(8) 125.3
N41 H41 N23 4_566 0.97 2.27 3.23(2) 170.7
C21 H21 N28 2_555 0.93 2.47 3.240(8) 140.2
N30 H30B N42 4_665 0.86 2.86 3.218(12) 106.8
_cod_database_fobs_code 2022177