#------------------------------------------------------------------------------
#$Date: 2021-06-06 19:15:09 +0300 (Sun, 06 Jun 2021) $
#$Revision: 266202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022366.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_2022366
loop_
_publ_author_name
'Chaudhary, Karan'
'Trivedi, Manoj'
'Masram, Dhanraj T.'
'Rath, Nigam P.'
_publ_section_title
;
Transition-metal complexes of group 12 with 1,1'-bis(phosphanyl)ferrocene
ligands
;
_journal_coeditor_code YD3016
_journal_issue 5
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 240
_journal_page_last 248
_journal_paper_doi 10.1107/S2053229621004162
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac '[Zn (C N)1.75 Cl0.25 {(C17 H26 P)2 Fe}]'
_chemical_formula_moiety 'C35.75 H52 Cl0.25 Fe N1.75 P2 Zn'
_chemical_formula_sum 'C35.75 H52 Cl0.25 Fe N1.75 P2 Zn'
_chemical_formula_weight 698.31
_chemical_name_systematic
;
[1,1'-Bis(dicyclohexylphosphanyl)ferrocene-\
\k^2^P,P'][chlorido/cyanido(0.25/1.75)]zinc(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 11
_space_group_name_Hall '-P 2yb'
_space_group_name_H-M_alt 'P 1 21/m 1'
_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 112.451(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.2992(6)
_cell_length_b 21.6504(18)
_cell_length_c 9.9175(7)
_cell_measurement_reflns_used 4968
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 27.18
_cell_measurement_theta_min 2.74
_cell_volume 1646.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2013)
;
_computing_publication_material
;
SHELXTL (Bruker, 2013)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0424
_diffrn_reflns_av_unetI/netI 0.0467
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 27
_diffrn_reflns_limit_k_min -28
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 16559
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.542
_diffrn_reflns_theta_min 1.881
_diffrn_source 'sealed tube'
_exptl_absorpt_coefficient_mu 1.314
_exptl_absorpt_correction_T_max 0.6942
_exptl_absorpt_correction_T_min 0.6332
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.408
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 738
_exptl_crystal_size_max 0.308
_exptl_crystal_size_mid 0.191
_exptl_crystal_size_min 0.165
_refine_diff_density_max 1.293
_refine_diff_density_min -1.206
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.044
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 216
_refine_ls_number_reflns 3872
_refine_ls_number_restraints 41
_refine_ls_restrained_S_all 1.062
_refine_ls_R_factor_all 0.0591
_refine_ls_R_factor_gt 0.0397
_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^)+(0.0359P)^2^+2.1228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0852
_refine_ls_wR_factor_ref 0.0926
_reflns_number_gt 3047
_reflns_number_total 3872
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yd3016sup1.cif
_cod_data_source_block Complex-4
_cod_depositor_comments
'Adding full bibliography for 2022363--2022366.cif.'
_cod_original_sg_symbol_H-M 'P 21/m'
_cod_database_code 2022366
_cod_database_fobs_code 2022366
_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 0.688
_shelx_estimated_absorpt_t_max 0.812
_shelx_hkl_file
;
-1 0 0 110.64 2.46
-1 0 0 116.60 2.46
1 0 0 112.71 2.47
1 0 0 117.04 2.48
1 0 0 112.01 2.44
2 0 0 7.58 0.72
2 0 0 7.56 0.65
2 0 0 7.61 0.69
-2 0 0 7.72 0.65
-2 0 0 7.47 0.63
3 0 0 20.97 1.08
-3 0 0 21.95 0.97
3 0 0 22.83 1.13
3 0 0 21.23 1.02
4 0 0 39.82 1.54
-4 0 0 39.25 1.42
4 0 0 38.33 1.57
4 0 0 38.03 1.60
5 0 0 76.61 2.52
5 0 0 75.87 2.56
5 0 0 76.51 2.47
-5 0 0 77.22 2.94
-6 0 0 12.82 1.58
6 0 0 8.05 1.13
6 0 0 10.69 1.15
6 0 0 11.92 1.24
7 0 0 5.43 1.10
-7 0 0 4.00 1.29
7 0 0 3.27 0.94
8 0 0 4.85 1.17
-8 0 0 2.39 1.35
-9 0 0 -0.69 1.18
9 0 0 -0.05 0.91
0 -1 0 0.03 0.05
0 -1 0 0.02 0.02
0 1 0 -0.01 0.02
0 1 0 -0.01 0.02
-1 -1 0 90.61 2.10
1 -1 0 92.80 2.05
-1 -1 0 95.81 2.10
1 -1 0 94.30 2.09
1 -1 0 90.90 2.08
1 1 0 94.49 2.12
1 1 0 95.05 2.11
-1 1 0 91.69 2.06
-1 1 0 94.05 2.07
-2 -1 0 160.88 3.62
2 -1 0 167.92 3.68
-2 -1 0 164.61 3.64
2 -1 0 162.88 3.67
2 -1 0 158.07 3.60
2 1 0 165.90 3.65
-2 1 0 157.05 3.59
2 1 0 161.97 3.70
-2 1 0 163.70 3.61
2 1 0 165.74 3.70
3 -1 0 8.00 0.82
3 -1 0 8.64 0.83
-3 -1 0 6.70 0.73
3 -1 0 8.21 0.76
3 1 0 8.13 0.90
3 1 0 6.52 0.78
3 1 0 7.70 0.82
-3 1 0 6.96 0.70
-4 -1 0 36.88 1.35
4 -1 0 34.02 1.52
4 -1 0 35.97 1.50
4 -1 0 34.80 1.43
-4 1 0 33.22 1.31
4 1 0 36.80 1.50
4 1 0 34.84 1.56
4 1 0 35.73 1.52
5 -1 0 2.55 0.65
5 -1 0 2.88 0.70
5 -1 0 2.57 0.66
5 1 0 2.49 0.71
5 1 0 2.14 0.66
-5 1 0 2.06 0.85
5 1 0 2.01 0.70
6 -1 0 82.78 2.87
6 -1 0 83.07 2.82
6 -1 0 86.77 2.98
-6 -1 0 82.70 3.38
6 1 0 79.59 2.90
-6 1 0 83.53 3.30
6 1 0 81.39 2.81
6 1 0 79.32 2.87
-7 -1 0 0.25 1.06
7 -1 0 0.96 0.82
7 -1 0 0.61 0.74
-7 1 0 1.09 1.00
7 1 0 1.39 0.84
7 1 0 -0.16 0.79
8 -1 0 5.85 1.29
-8 -1 0 6.15 1.56
8 1 0 6.22 1.29
-8 1 0 4.97 1.43
-9 -1 0 2.11 1.41
9 -1 0 3.98 1.21
-9 1 0 5.71 1.58
9 1 0 5.71 1.33
0 -2 0 358.36 7.37
0 -2 0 359.67 7.38
0 2 0 365.21 7.38
0 2 0 362.27 7.36
1 -2 0 24.08 0.81
1 -2 0 24.63 0.79
-1 -2 0 21.64 0.78
-1 -2 0 23.96 0.85
1 -2 0 23.57 0.83
1 2 0 23.30 0.84
-1 2 0 23.89 0.81
-1 2 0 25.07 0.79
1 2 0 24.65 0.88
-1 2 0 23.84 0.76
-1 2 0 24.06 0.73
1 2 0 24.54 0.78
2 -2 0 18.36 0.86
-2 -2 0 19.68 0.93
-2 -2 0 18.61 0.90
2 -2 0 18.82 0.90
2 -2 0 18.29 0.91
-2 2 0 19.11 0.84
-2 2 0 19.36 0.86
2 2 0 18.26 0.93
2 2 0 18.06 0.98
3 -2 0 0.58 0.46
3 -2 0 0.26 0.48
3 -2 0 0.20 0.43
-3 -2 0 -0.09 0.39
3 2 0 0.42 0.50
-3 2 0 0.31 0.41
3 2 0 0.50 0.50
3 2 0 1.15 0.49
-3 2 0 0.95 0.33
-3 2 0 0.46 0.55
4 -2 0 102.51 2.84
4 -2 0 96.54 2.78
4 -2 0 100.16 2.73
-4 -2 0 91.97 2.62
4 2 0 94.09 2.75
-4 2 0 101.36 2.59
4 2 0 98.50 2.84
4 2 0 100.99 2.89
-4 2 0 95.76 3.03
5 -2 0 35.83 1.66
5 -2 0 35.64 1.62
5 -2 0 35.51 1.69
-5 2 0 37.49 1.97
5 2 0 34.47 1.69
5 2 0 38.03 1.81
5 2 0 38.35 1.71
6 -2 0 5.60 0.93
-6 -2 0 8.52 1.36
6 -2 0 7.15 1.02
6 -2 0 8.06 1.06
6 2 0 7.88 1.05
6 2 0 6.33 0.99
-6 2 0 5.24 1.16
6 2 0 6.75 1.08
7 -2 0 3.95 1.14
7 -2 0 2.96 1.01
-7 -2 0 5.86 1.42
7 2 0 3.63 0.99
7 2 0 2.63 1.00
-7 2 0 3.60 1.22
8 -2 0 29.91 2.16
-8 -2 0 27.43 2.56
-8 2 0 27.54 2.44
8 2 0 26.44 2.15
-9 -2 0 0.75 1.37
9 -2 0 0.15 0.92
9 2 0 0.13 0.97
-9 2 0 -1.66 1.07
0 -3 0 0.42 0.27
0 -3 0 -0.05 0.26
0 3 0 -0.17 0.26
0 3 0 0.37 0.28
1 -3 0 91.59 1.99
1 -3 0 90.97 2.12
-1 -3 0 87.24 2.13
1 -3 0 89.12 2.14
1 -3 0 86.24 2.13
-1 3 0 87.72 1.97
-1 3 0 89.36 2.11
1 3 0 87.79 2.16
1 3 0 89.54 2.13
-1 3 0 86.07 2.11
1 3 0 88.83 2.20
-1 3 0 90.78 2.09
-2 -3 0 366.64 7.62
2 -3 0 361.26 7.60
2 -3 0 356.73 7.59
-2 -3 0 352.90 7.60
2 -3 0 353.92 7.54
2 3 0 358.02 7.65
2 3 0 355.79 7.63
-2 3 0 355.12 7.59
-2 3 0 356.75 7.52
3 -3 0 20.39 1.07
3 -3 0 20.69 1.01
-3 -3 0 19.27 1.03
3 -3 0 20.29 1.08
3 3 0 19.01 1.08
-3 3 0 21.04 0.99
-3 3 0 19.90 1.17
3 3 0 19.43 1.17
3 3 0 21.02 1.14
-3 3 0 19.95 0.85
4 -3 0 19.81 1.21
4 -3 0 20.43 1.22
4 -3 0 21.93 1.17
-4 -3 0 20.12 1.11
4 3 0 21.83 1.25
4 3 0 22.17 1.36
-4 3 0 23.67 1.10
-4 3 0 22.62 1.41
4 3 0 21.41 1.28
-4 3 0 21.46 0.89
5 -3 0 1.11 0.61
5 -3 0 2.26 0.66
5 -3 0 1.30 0.61
5 3 0 1.98 0.76
5 3 0 1.66 0.66
5 3 0 2.27 0.69
-5 3 0 0.20 0.75
6 -3 0 63.13 2.37
6 -3 0 63.65 2.45
-6 -3 0 60.08 2.97
6 -3 0 56.92 2.41
6 3 0 62.32 2.55
6 3 0 63.28 2.51
6 3 0 60.69 2.46
-6 3 0 65.23 2.80
7 -3 0 4.02 0.99
-7 -3 0 4.58 1.34
7 3 0 2.54 0.92
-7 3 0 3.40 1.12
7 3 0 3.01 0.95
-8 -3 0 21.28 2.43
8 -3 0 19.03 1.87
8 3 0 21.78 2.01
-8 3 0 22.44 2.26
-9 -3 0 1.20 1.43
9 -3 0 -0.03 0.92
-9 3 0 -1.18 1.16
9 3 0 1.31 1.08
0 -4 0 17.90 0.82
0 -4 0 16.76 0.81
0 4 0 18.24 0.82
0 4 0 18.50 0.81
1 -4 0 322.58 6.37
-1 -4 0 310.18 6.65
1 -4 0 322.56 6.64
1 -4 0 313.53 6.64
1 -4 0 315.46 6.64
-1 -4 0 304.29 6.62
-1 4 0 312.97 6.37
-1 4 0 299.16 6.60
1 4 0 318.15 6.68
1 4 0 308.56 6.70
-1 4 0 307.19 6.58
1 4 0 311.42 6.63
-2 -4 0 15.83 0.91
2 -4 0 16.05 0.88
2 -4 0 16.29 0.92
2 -4 0 16.05 0.93
-2 4 0 16.45 0.84
2 4 0 15.37 1.04
-2 4 0 15.98 0.89
2 4 0 14.67 0.96
-2 4 0 15.32 0.76
3 -4 0 7.43 0.85
-3 -4 0 7.20 0.83
3 -4 0 7.21 0.85
3 -4 0 6.84 0.77
3 4 0 6.94 0.78
-3 4 0 6.98 0.77
-3 4 0 7.35 0.89
-3 4 0 7.76 0.61
3 4 0 7.21 0.83
4 -4 0 198.28 4.92
4 -4 0 195.07 4.82
4 -4 0 204.75 4.93
-4 -4 0 209.89 4.82
-4 4 0 208.07 4.69
4 4 0 202.01 5.01
4 4 0 203.27 4.98
-4 4 0 199.85 5.03
4 4 0 196.45 4.90
-4 4 0 197.29 4.50
5 -4 0 2.06 0.66
5 -4 0 2.82 0.72
5 -4 0 4.15 0.77
5 4 0 1.47 0.74
5 4 0 1.39 0.63
-5 4 0 2.34 0.79
5 4 0 2.14 0.73
6 -4 0 51.80 2.21
6 -4 0 58.74 2.38
6 -4 0 54.76 2.30
-6 -4 0 56.17 2.92
-6 4 0 57.85 2.57
6 4 0 58.67 2.50
6 4 0 58.56 2.43
6 4 0 56.76 2.39
-7 -4 0 0.27 1.08
7 -4 0 -0.16 0.75
7 4 0 0.59 0.83
-7 4 0 0.30 0.84
7 4 0 0.37 0.86
8 -4 0 32.78 2.21
-8 -4 0 32.16 2.80
8 4 0 31.82 2.30
-8 4 0 31.78 2.46
9 -4 0 4.66 1.27
-9 -4 0 4.31 1.63
-9 4 0 5.47 1.55
9 4 0 7.14 1.42
0 -5 0 -0.25 0.36
0 -5 0 0.18 0.40
0 5 0 0.01 0.39
0 5 0 0.64 0.42
1 -5 0 67.18 1.92
1 -5 0 64.43 1.91
1 -5 0 69.28 1.93
1 -5 0 69.74 1.53
-1 -5 0 69.03 1.94
-1 -5 0 65.89 1.89
1 5 0 66.70 1.99
-1 5 0 72.11 1.87
1 5 0 67.86 1.89
-1 5 0 70.03 1.90
1 5 0 66.72 1.93
2 -5 0 206.53 4.79
2 -5 0 208.35 4.75
-2 -5 0 210.86 4.76
2 -5 0 213.31 4.83
-2 5 0 207.35 4.65
2 5 0 203.34 4.89
-2 5 0 222.05 4.76
2 5 0 209.68 4.85
-2 5 0 208.26 4.58
3 -5 0 25.69 1.25
3 -5 0 25.47 1.21
3 -5 0 25.12 1.24
-3 -5 0 28.61 1.26
3 5 0 23.53 1.29
3 5 0 25.33 1.37
-3 5 0 25.87 1.16
-3 5 0 28.96 1.25
4 -5 0 4.99 0.73
4 -5 0 4.70 0.76
4 -5 0 5.85 0.78
-4 -5 0 6.04 0.77
4 5 0 5.32 0.81
-4 5 0 4.92 0.69
4 5 0 5.69 0.84
-4 5 0 5.24 0.83
-4 5 0 4.99 0.54
4 5 0 5.28 0.81
5 -5 0 16.65 1.31
5 -5 0 18.51 1.30
5 -5 0 21.65 1.33
-5 -5 0 19.70 1.26
-5 5 0 17.87 1.41
5 5 0 18.17 1.41
5 5 0 21.17 1.42
5 5 0 17.77 1.50
6 -5 0 12.53 1.30
6 -5 0 10.79 1.24
6 -5 0 11.31 1.31
6 5 0 8.76 1.15
6 5 0 9.78 1.23
-6 5 0 12.16 1.40
6 5 0 9.41 1.27
7 -5 0 -0.16 0.76
-7 -5 0 1.95 1.22
-7 5 0 0.54 0.90
7 5 0 1.08 0.98
7 5 0 3.66 1.15
8 -5 0 58.50 2.86
-8 -5 0 49.90 3.34
8 5 0 53.91 2.90
-8 5 0 60.01 3.14
-9 -5 0 0.83 1.46
9 -5 0 0.03 1.05
-9 5 0 -0.77 1.16
9 5 0 -0.08 1.04
0 -6 0 1.23 0.46
0 -6 0 1.27 0.50
0 6 0 1.69 0.49
0 6 0 1.63 0.47
1 -6 0 63.40 1.43
1 -6 0 61.47 1.90
1 -6 0 63.42 1.91
1 -6 0 66.07 1.91
-1 -6 0 64.02 1.93
-1 -6 0 61.66 1.89
1 6 0 64.03 2.00
-1 6 0 64.32 1.86
1 6 0 64.22 1.89
1 6 0 60.04 1.93
-1 6 0 65.34 1.86
-2 -6 0 245.14 5.54
2 -6 0 237.21 5.53
2 -6 0 239.63 5.59
2 -6 0 245.19 5.59
-2 6 0 252.60 5.46
-2 6 0 255.17 5.56
2 6 0 247.61 5.71
-2 6 0 247.94 5.26
2 6 0 240.19 5.62
3 -6 0 74.67 2.33
3 -6 0 77.34 2.31
-3 -6 0 76.07 2.32
3 -6 0 74.01 2.31
-3 6 0 77.80 2.21
3 6 0 80.08 2.43
-3 6 0 81.44 2.26
3 6 0 78.77 2.46
4 -6 0 197.22 4.94
-4 -6 0 197.34 4.86
4 -6 0 197.90 4.94
4 -6 0 194.40 4.86
4 6 0 197.08 5.07
-4 6 0 201.11 4.53
-4 6 0 205.83 4.72
-4 6 0 198.61 4.87
4 6 0 190.97 4.97
5 -6 0 30.82 1.62
5 -6 0 31.04 1.68
-5 -6 0 31.40 1.51
5 -6 0 35.18 1.66
-5 6 0 29.75 1.66
5 6 0 32.32 1.72
5 6 0 32.61 1.78
-5 6 0 30.66 1.16
5 6 0 31.30 1.82
6 -6 0 48.47 2.19
6 -6 0 49.55 2.29
6 -6 0 51.26 2.23
6 6 0 54.27 2.56
-6 6 0 54.72 2.41
6 6 0 52.13 2.39
6 6 0 52.77 2.48
7 -6 0 2.00 0.97
-7 -6 0 2.24 1.23
7 6 0 0.91 0.94
-7 6 0 -0.26 0.85
7 6 0 1.81 1.06
8 -6 0 24.43 2.05
-8 -6 0 20.95 2.56
8 6 0 23.34 2.18
-8 6 0 22.86 2.16
-9 -6 0 1.02 1.51
9 -6 0 0.50 1.04
9 6 0 0.00 1.09
-9 6 0 1.86 1.28
0 -7 0 0.00 0.45
0 -7 0 -0.60 0.46
0 7 0 0.14 0.45
0 7 0 0.33 0.50
1 -7 0 8.04 0.80
1 -7 0 7.59 0.85
1 -7 0 6.88 0.40
-1 -7 0 5.92 0.70
1 -7 0 6.85 0.81
-1 -7 0 7.91 0.87
-1 7 0 7.16 0.78
1 7 0 7.58 0.80
-2 -7 0 466.32 10.15
2 -7 0 469.23 10.16
2 -7 0 472.85 10.15
-2 -7 0 461.92 10.12
2 -7 0 480.39 10.16
-2 7 0 470.87 9.70
2 7 0 470.36 10.22
2 7 0 451.52 10.25
-2 7 0 481.01 10.10
-2 7 0 491.73 10.03
3 -7 0 26.94 1.33
3 -7 0 27.33 1.36
-3 -7 0 29.51 1.37
3 -7 0 29.97 1.43
-3 7 0 27.52 1.18
-3 7 0 29.72 1.32
3 7 0 28.14 1.44
-3 7 0 28.78 1.14
3 7 0 27.07 1.50
-4 -7 0 16.88 1.18
4 -7 0 18.89 1.28
4 -7 0 18.88 1.24
4 -7 0 19.93 1.26
4 7 0 20.92 1.37
4 7 0 18.21 1.46
-4 7 0 19.39 1.22
-4 7 0 19.67 0.96
-4 7 0 18.33 1.14
5 -7 0 2.05 0.66
-5 -7 0 0.76 0.63
5 -7 0 1.37 0.66
5 -7 0 1.15 0.63
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7 3 -11 1.68 0.92
6 -3 -11 8.25 1.31
6 3 -11 6.45 1.24
5 -3 -11 -0.70 0.97
5 3 -11 -0.84 0.96
4 -3 -11 0.28 1.15
4 3 -11 -0.69 1.13
3 -3 -11 -0.39 1.17
3 3 -11 -0.06 1.20
2 -3 -11 5.54 1.53
2 3 -11 4.65 1.56
-1 -3 11 2.40 0.88
1 -3 -11 0.38 1.37
-1 3 11 1.14 0.73
1 3 -11 1.19 1.45
0 -3 11 0.59 1.07
0 -3 -11 0.35 1.46
0 3 -11 1.37 1.55
0 3 11 1.90 1.06
1 -3 11 0.85 1.29
1 3 11 0.04 1.19
8 -4 -11 14.27 1.27
8 -4 -11 16.10 1.39
8 4 -11 13.38 1.59
7 -4 -11 2.55 0.99
7 4 -11 -0.51 0.88
6 -4 -11 1.33 1.04
6 4 -11 1.98 1.06
5 -4 -11 9.10 1.42
5 4 -11 10.02 1.48
4 -4 -11 40.55 2.59
4 4 -11 42.18 2.66
3 -4 -11 2.15 1.33
3 4 -11 2.58 1.34
2 -4 -11 4.17 1.49
2 4 -11 4.51 1.54
-1 -4 11 3.90 1.01
1 -4 -11 3.93 1.52
-1 4 11 1.18 0.75
1 4 -11 1.33 1.46
0 -4 11 18.22 1.86
0 -4 -11 17.31 2.32
0 4 11 18.57 1.83
0 4 -11 17.20 2.29
1 -4 11 2.53 1.38
1 4 11 2.29 1.28
8 -5 -11 7.91 1.08
8 -5 -11 9.09 1.01
8 5 -11 10.96 1.35
7 -5 -11 0.72 0.89
7 5 -11 -0.57 0.90
6 -5 -11 3.01 1.11
6 5 -11 1.84 1.06
5 -5 -11 6.38 1.37
5 5 -11 8.83 1.47
4 -5 -11 3.47 1.32
4 5 -11 3.28 1.32
3 -5 -11 0.55 1.21
3 5 -11 -0.05 1.21
2 -5 -11 25.83 2.58
2 5 -11 26.16 2.67
-1 -5 11 0.82 0.90
1 -5 -11 -0.48 1.39
-1 5 11 -1.01 0.66
1 5 -11 -0.09 1.43
0 -5 11 1.96 1.15
0 -5 -11 -1.22 1.39
0 5 -11 -1.92 1.43
0 5 11 -0.72 0.85
1 -5 11 4.44 1.42
1 5 11 4.67 1.39
8 -6 -11 13.14 1.51
8 6 -11 17.62 1.78
7 -6 -11 1.78 1.04
7 6 -11 -0.22 0.95
6 -6 -11 -0.59 1.01
6 6 -11 -0.12 1.01
5 -6 -11 7.95 1.44
5 6 -11 5.59 1.32
4 -6 -11 38.61 2.63
4 6 -11 41.21 2.69
3 -6 -11 10.63 1.72
3 6 -11 10.86 1.77
2 -6 -11 4.68 1.56
2 6 -11 6.13 1.62
1 -6 -11 4.48 1.66
-1 -6 11 4.97 1.10
-1 6 11 4.82 0.80
1 6 -11 4.53 1.73
0 -6 -11 3.02 1.69
0 -6 11 4.73 1.35
0 6 -11 3.56 1.78
0 6 11 3.38 1.10
1 -6 11 10.12 1.80
1 6 11 6.55 1.48
8 -7 -11 9.26 1.21
7 -7 -11 5.12 1.18
7 7 -11 5.98 1.29
6 -7 -11 -0.44 1.04
6 7 -11 -0.05 1.04
5 -7 -11 14.23 1.71
5 7 -11 14.70 1.73
4 -7 -11 -0.01 1.14
4 7 -11 0.57 1.20
3 -7 -11 5.89 1.50
3 7 -11 4.95 1.55
2 -7 -11 30.74 2.77
2 7 -11 32.83 2.85
-1 -7 11 1.63 1.02
1 -7 -11 -2.07 1.29
1 7 -11 2.20 1.60
-1 7 11 -0.02 0.63
0 -7 11 0.95 1.19
0 -7 -11 0.68 1.60
0 7 -11 0.67 1.51
0 7 11 0.62 0.97
1 -7 11 3.12 1.49
1 7 11 3.14 1.30
7 -8 -11 -3.39 0.93
7 8 -11 0.81 1.14
6 -8 -11 4.07 1.24
6 8 -11 2.00 1.23
5 -8 -11 1.61 1.25
5 8 -11 -0.04 1.16
4 -8 -11 28.36 2.49
4 8 -11 25.82 2.46
3 -8 -11 4.03 1.45
3 8 -11 4.64 1.60
2 -8 -11 2.64 1.49
2 8 -11 -0.37 1.32
-1 -8 11 2.64 1.09
1 -8 -11 6.00 1.73
-1 8 11 1.89 0.69
1 8 -11 3.57 1.64
0 -8 11 13.55 1.78
0 -8 -11 14.09 2.20
0 8 11 12.70 1.51
0 8 -11 13.26 2.30
7 -9 -11 2.03 1.09
7 9 -11 -0.87 1.12
6 -9 -11 25.86 2.14
6 9 -11 16.73 1.91
5 -9 -11 0.96 1.22
5 9 -11 2.12 1.32
4 -9 -11 -0.05 1.24
4 9 -11 1.44 1.29
3 -9 -11 9.58 1.79
3 9 -11 10.21 1.86
2 -9 -11 12.53 1.99
2 9 -11 15.08 2.18
1 -9 -11 2.09 1.54
-1 -9 11 1.57 1.06
1 9 -11 -0.62 1.51
-1 9 11 2.17 0.80
0 -9 11 1.32 1.24
0 -9 -11 0.60 1.65
0 9 11 -0.08 1.00
7 -10 -11 16.67 1.96
7 10 -11 18.15 2.14
6 -10 -11 -0.47 1.15
6 10 -11 2.95 1.33
5 -10 -11 0.55 1.23
5 10 -11 -0.31 1.25
4 -10 -11 1.74 1.42
4 10 -11 0.19 1.24
3 -10 -11 1.12 1.37
3 10 -11 -1.80 1.35
-2 -10 11 4.00 0.81
2 -10 -11 5.69 1.69
2 10 -11 -1.14 1.43
1 -10 -11 1.86 1.60
-1 -10 11 2.15 1.18
-1 10 11 2.86 1.25
1 10 -11 1.67 1.65
0 -10 11 25.16 2.43
0 -10 -11 26.12 2.97
0 10 11 22.57 1.92
6 -11 -11 27.25 2.36
6 11 -11 27.96 2.49
5 -11 -11 1.15 1.29
5 11 -11 -0.72 1.21
4 -11 -11 4.81 1.64
4 11 -11 8.59 1.86
3 -11 -11 10.28 1.84
3 11 -11 12.83 2.07
-2 -11 11 17.75 1.33
2 -11 -11 16.95 2.37
2 11 -11 26.86 2.92
-1 -11 11 2.46 1.20
1 -11 -11 4.32 1.72
1 11 -11 3.68 1.75
6 -12 -11 1.18 1.27
6 12 -11 0.24 1.27
5 -12 -11 6.88 1.55
5 12 -11 7.43 1.74
4 -12 -11 12.13 1.90
4 12 -11 10.53 1.96
3 -12 -11 -0.59 1.42
3 12 -11 -0.68 1.50
-2 -12 11 5.32 0.97
2 -12 -11 5.57 1.86
2 12 -11 7.11 1.86
-1 -12 11 0.47 1.10
1 -12 -11 -0.28 1.43
1 12 -11 -1.42 1.47
5 -13 -11 0.51 1.39
5 13 -11 -0.36 1.36
4 -13 -11 5.98 1.73
4 13 -11 9.11 1.91
3 -13 -11 12.35 2.07
3 13 -11 11.62 2.16
2 -13 -11 15.30 2.38
-2 -13 11 13.02 1.47
2 13 -11 14.74 2.36
4 -14 -11 14.57 2.09
4 14 -11 14.53 2.17
3 -14 -11 -0.46 1.54
3 14 -11 -0.05 1.67
-2 -14 11 -1.17 0.88
7 0 -12 1.63 1.09
6 0 -12 7.45 1.40
5 0 -12 43.86 2.68
4 0 -12 15.28 1.90
3 0 -12 4.75 1.60
2 0 -12 -0.99 1.42
1 0 -12 22.37 2.62
7 -1 -12 24.12 1.96
7 1 -12 27.51 2.01
6 -1 -12 3.20 1.19
6 1 -12 1.95 1.19
5 -1 -12 3.19 1.37
5 1 -12 4.65 1.36
4 -1 -12 3.53 1.47
4 1 -12 3.69 1.37
3 -1 -12 2.09 1.48
3 1 -12 1.67 1.43
2 -1 -12 6.42 1.80
2 1 -12 6.57 1.82
-1 -1 12 10.39 1.19
1 -1 -12 9.93 2.10
1 1 -12 13.54 2.21
7 -2 -12 2.47 1.13
7 2 -12 -0.05 0.97
6 -2 -12 2.80 1.15
6 2 -12 3.73 1.26
5 -2 -12 22.69 2.20
5 2 -12 22.13 2.27
4 -2 -12 1.44 1.34
4 2 -12 -0.61 1.26
3 -2 -12 15.04 2.00
3 2 -12 9.73 1.90
2 -2 -12 0.71 1.53
2 2 -12 0.35 1.53
1 -2 -12 12.67 2.28
-1 -2 12 12.54 1.30
1 2 -12 15.28 2.35
7 -3 -12 8.59 1.37
7 3 -12 8.30 1.34
6 -3 -12 0.03 1.10
6 3 -12 0.63 1.10
5 -3 -12 0.81 1.28
5 3 -12 3.13 1.28
4 -3 -12 0.53 1.31
4 3 -12 1.27 1.36
3 -3 -12 21.48 2.53
3 3 -12 18.29 2.25
2 -3 -12 -1.45 1.34
2 3 -12 -0.01 1.50
-1 -3 12 5.84 0.97
1 -3 -12 6.58 1.92
1 3 -12 8.84 2.04
7 -4 -12 -1.34 1.03
7 4 -12 -0.53 1.04
6 -4 -12 -0.48 1.07
6 4 -12 -0.16 1.06
5 -4 -12 8.56 1.61
5 4 -12 11.89 1.70
4 -4 -12 7.59 1.65
4 4 -12 5.12 1.56
3 -4 -12 2.36 1.52
3 4 -12 -1.09 1.42
2 -4 -12 3.17 1.59
2 4 -12 3.91 1.64
1 -4 -12 0.67 1.54
-1 -4 12 0.85 0.81
1 4 -12 2.48 1.80
6 -5 -12 12.10 1.63
6 5 -12 11.93 1.66
5 -5 -12 27.91 2.46
5 5 -12 26.20 2.39
4 -5 -12 0.53 1.28
4 5 -12 1.40 1.36
3 -5 -12 46.91 3.24
3 5 -12 50.29 3.28
2 -5 -12 3.51 1.68
2 5 -12 4.64 1.68
1 -5 -12 1.30 1.55
-1 -5 12 0.37 0.85
1 5 -12 -0.87 1.50
6 -6 -12 8.86 1.57
6 6 -12 4.70 1.39
5 -6 -12 16.23 1.94
5 6 -12 15.43 1.90
4 -6 -12 18.49 2.13
4 6 -12 14.27 1.95
3 -6 -12 0.86 1.43
3 6 -12 0.06 1.43
2 -6 -12 2.22 1.64
2 6 -12 1.31 1.62
-1 -6 12 10.19 1.23
6 -7 -12 8.04 1.56
6 7 -12 10.72 1.68
5 -7 -12 13.66 1.85
5 7 -12 11.74 1.81
4 -7 -12 14.52 2.02
4 7 -12 17.97 2.10
3 -7 -12 27.52 2.81
3 7 -12 24.34 2.83
2 -7 -12 2.37 1.58
2 7 -12 0.02 1.53
5 -8 -12 19.89 2.36
5 8 -12 12.09 1.85
4 -8 -12 -0.49 1.30
4 8 -12 -1.21 1.31
3 -8 -12 0.28 1.42
3 8 -12 2.11 1.66
2 -8 -12 -1.15 1.47
2 8 -12 3.46 1.70
5 -9 -12 0.39 1.36
5 9 -12 2.74 1.48
4 -9 -12 3.29 1.52
4 9 -12 3.95 1.70
3 -9 -12 7.85 1.84
3 9 -12 10.46 2.02
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 88203
_shelx_res_file
;
TITL npr20717/x8/MT-01 in P2(1)/m
r20717.res
created by SHELXL-2018/3 at 13:06:27 on 25-Feb-2021
CELL 0.71073 8.29920 21.65040 9.91750 90.0000 112.4512 90.0000
ZERR 2.00 0.00060 0.00180 0.00070 0.0000 0.0038 0.0000
LATT 1
SYMM -X,0.5+Y,-Z
SFAC C H N P FE ZN CL
UNIT 71.5 104 3.5 4 2 2 0.5
SIZE 0.165 0.191 0.308
TEMP -173.2
DFIX 1.17 0.01 N2 C19 N1 C18
SADI 0.01 Zn1 C18 Zn1 C19
sadi 0.01 zn1' cl1 zn1' cl2
sadi 0.01 p1 zn1 p1 zn1'
RIGU Zn1 > Cl2
EADP C12 C12'
EADP C13 C13'
EADP C14 C14'
EADP C15 C15'
EADP C16 C16'
EADP C17 C17'
EADP Zn1' Zn1
EADP Cl1 C18 N1
EADP Cl2 C19 N2
HTAB C5 Cl2
OMIT -3.0
L.S. 20
PLAN 5
BOND $H
LIST 4
CONF
fmap 2
acta
WGHT 0.035900 2.122800
FVAR 0.14832 0.85920
FE1 5 0.391041 0.750000 0.043036 10.50000 0.01251 0.00813 =
0.01212 0.00000 0.00480 0.00000
P1 4 0.701080 0.662745 0.312253 11.00000 0.01216 0.00880 =
0.01309 -0.00046 0.00519 0.00006
C1 1 0.508298 0.670928 0.148939 11.00000 0.01378 0.00797 =
0.01521 0.00055 0.00481 -0.00274
C2 1 0.328186 0.672790 0.131120 11.00000 0.01438 0.01033 =
0.02038 0.00286 0.00800 -0.00061
AFIX 43
H2 2 0.285201 0.671795 0.207193 11.00000 -1.20000
AFIX 0
C3 1 0.226327 0.676377 -0.020278 11.00000 0.01418 0.01121 =
0.02258 -0.00141 0.00007 -0.00185
AFIX 43
H3 2 0.102617 0.677907 -0.063055 11.00000 -1.20000
AFIX 0
C4 1 0.338792 0.677313 -0.097560 11.00000 0.02307 0.00867 =
0.01543 -0.00511 0.00424 -0.00111
AFIX 43
H4 2 0.303809 0.679494 -0.200506 11.00000 -1.20000
AFIX 0
C5 1 0.513572 0.674409 0.006283 11.00000 0.01852 0.00981 =
0.01454 -0.00110 0.00766 0.00276
AFIX 43
H5 2 0.615762 0.674721 -0.015179 11.00000 -1.20000
AFIX 0
C6 1 0.621778 0.652051 0.460548 11.00000 0.01619 0.01199 =
0.01310 -0.00083 0.00650 -0.00010
AFIX 13
H6 2 0.542889 0.687635 0.455587 11.00000 -1.20000
AFIX 0
C7 1 0.773373 0.655296 0.610349 11.00000 0.01736 0.01967 =
0.01426 -0.00264 0.00472 -0.00500
AFIX 23
H7A 2 0.856111 0.621160 0.618995 11.00000 -1.20000
H7B 2 0.836611 0.694804 0.618972 11.00000 -1.20000
AFIX 0
C8 1 0.705520 0.650473 0.733821 11.00000 0.02203 0.02191 =
0.01466 -0.00344 0.00686 -0.00430
AFIX 23
H8A 2 0.805571 0.650217 0.828858 11.00000 -1.20000
H8B 2 0.633155 0.687131 0.731394 11.00000 -1.20000
AFIX 0
C9 1 0.597609 0.592290 0.720419 11.00000 0.02303 0.01799 =
0.01495 0.00046 0.01104 0.00201
AFIX 23
H9A 2 0.672433 0.555450 0.732157 11.00000 -1.20000
H9B 2 0.551282 0.591661 0.798775 11.00000 -1.20000
AFIX 0
C10 1 0.447149 0.590070 0.572461 11.00000 0.02053 0.01387 =
0.01748 0.00003 0.01067 -0.00346
AFIX 23
H10A 2 0.367636 0.625286 0.563574 11.00000 -1.20000
H10B 2 0.380329 0.551398 0.564018 11.00000 -1.20000
AFIX 0
C11 1 0.515728 0.593030 0.450000 11.00000 0.01894 0.01235 =
0.01331 -0.00073 0.00584 -0.00185
AFIX 23
H11A 2 0.416421 0.591905 0.354546 11.00000 -1.20000
H11B 2 0.590066 0.556553 0.455921 11.00000 -1.20000
AFIX 0
SAME 0.02 0.04 C12' > C17'
SAME 0.02 0.04 C12 > C17
PART 1
C12 1 0.800497 0.587017 0.296553 21.00000 0.01302 0.00756 =
0.00861 0.00194 0.00253 0.00237
AFIX 13
H12 2 0.849064 0.568305 0.396261 21.00000 -1.20000
AFIX 0
C13 1 0.672616 0.540294 0.195387 21.00000 0.01278 0.00916 =
0.01156 0.00227 0.00510 0.00085
AFIX 23
H13A 2 0.577988 0.532113 0.230642 21.00000 -1.20000
H13B 2 0.619481 0.557918 0.095971 21.00000 -1.20000
AFIX 0
C14 1 0.763633 0.479842 0.189489 21.00000 0.01985 0.00948 =
0.01857 -0.00093 0.01011 -0.00015
AFIX 23
H14A 2 0.678514 0.451016 0.121409 21.00000 -1.20000
H14B 2 0.809135 0.460602 0.287471 21.00000 -1.20000
AFIX 0
C15 1 0.914372 0.490731 0.138926 21.00000 0.01826 0.01122 =
0.01906 0.00006 0.01029 0.00197
AFIX 23
H15A 2 0.974303 0.451125 0.139615 21.00000 -1.20000
H15B 2 0.867973 0.506778 0.037785 21.00000 -1.20000
AFIX 0
C16 1 1.043339 0.536613 0.238604 21.00000 0.01675 0.01426 =
0.02700 -0.00261 0.01087 0.00196
AFIX 23
H16A 2 1.136346 0.544745 0.201428 21.00000 -1.20000
H16B 2 1.098398 0.518535 0.337403 21.00000 -1.20000
AFIX 0
C17 1 0.955014 0.597559 0.248241 21.00000 0.01202 0.01003 =
0.02385 -0.00520 0.00714 -0.00100
AFIX 23
H17A 2 0.912157 0.618114 0.151764 21.00000 -1.20000
H17B 2 1.041386 0.625206 0.318968 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C12' 1 0.791008 0.595579 0.251041 -21.00000 0.01302 0.00756 =
0.00861 0.00194 0.00253 0.00237
AFIX 13
H12' 2 0.833910 0.614022 0.178466 -21.00000 -1.20000
AFIX 0
C13' 1 0.666460 0.545515 0.163121 -21.00000 0.01278 0.00916 =
0.01156 0.00227 0.00510 0.00085
AFIX 23
H13C 2 0.608519 0.526880 0.223987 -21.00000 -1.20000
H13D 2 0.575006 0.564757 0.077348 -21.00000 -1.20000
AFIX 0
C14' 1 0.754408 0.494826 0.110943 -21.00000 0.01985 0.00948 =
0.01857 -0.00093 0.01011 -0.00015
AFIX 23
H14C 2 0.677899 0.458010 0.088426 -21.00000 -1.20000
H14D 2 0.762212 0.508587 0.018433 -21.00000 -1.20000
AFIX 0
C15' 1 0.929370 0.475733 0.210406 -21.00000 0.01826 0.01122 =
0.01906 0.00006 0.01029 0.00197
AFIX 23
H15C 2 0.987158 0.454552 0.152524 -21.00000 -1.20000
H15D 2 0.916608 0.445203 0.279984 -21.00000 -1.20000
AFIX 0
C16' 1 1.047686 0.526962 0.296718 -21.00000 0.01675 0.01426 =
0.02700 -0.00261 0.01087 0.00196
AFIX 23
H16C 2 1.088105 0.551218 0.230998 -21.00000 -1.20000
H16D 2 1.151497 0.508553 0.373525 -21.00000 -1.20000
AFIX 0
C17' 1 0.957447 0.570423 0.368138 -21.00000 0.01202 0.01003 =
0.02385 -0.00520 0.00714 -0.00100
AFIX 23
H17C 2 0.928751 0.547723 0.442733 -21.00000 -1.20000
H17D 2 1.036393 0.604965 0.416832 -21.00000 -1.20000
AFIX 0
PART 0
part 1
ZN1 6 0.887158 0.750000 0.326950 20.50000 0.01274 0.01102 =
0.01433 0.00000 0.00506 0.00000
N1 3 1.268385 0.750000 0.562147 20.50000 0.01949 0.02207 =
0.02357 0.00000 -0.00153 0.00000
N2 3 0.907545 0.750000 0.018170 20.50000 0.01336 0.01883 =
0.02357 0.00000 0.00424 0.00000
C18 1 1.121583 0.750000 0.481864 20.50000 0.01949 0.02207 =
0.02357 0.00000 -0.00153 0.00000
C19 1 0.910660 0.750000 0.128099 20.50000 0.01336 0.01883 =
0.02357 0.00000 0.00424 0.00000
part 2
ZN1' 6 0.888140 0.750000 0.329325 -20.50000 0.01274 0.01102 =
0.01433 0.00000 0.00506 0.00000
CL1 7 1.153792 0.750000 0.515970 -20.50000 0.01949 0.02207 =
0.02357 0.00000 -0.00153 0.00000
CL2 7 0.915545 0.750000 0.108351 -20.50000 0.01336 0.01883 =
0.02357 0.00000 0.00424 0.00000
part 0
HKLF 4
REM npr20717/x8/MT-01 in P2(1)/m
REM wR2 = 0.092571, GooF = S = 1.04397, Restrained GooF = 1.06161 for all data
REM R1 = 0.039712 for 3047 Fo > 4sig(Fo) and 0.059093 for all 3872 data
REM 216 parameters refined using 41 restraints
END
WGHT 0.0359 2.1178
REM Highest difference peak 1.293, deepest hole -1.206, 1-sigma level 0.088
Q1 1 0.9579 0.7209 0.3268 11.00000 0.05 0.65
Q2 1 0.3142 0.7500 0.0622 10.50000 0.05 0.51
Q3 1 0.5903 0.6643 0.2232 11.00000 0.05 0.50
Q4 1 0.6986 0.6503 0.5294 11.00000 0.05 0.48
Q5 1 0.8327 0.4829 0.1607 11.00000 0.05 0.45
;
_shelx_res_checksum 40112
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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 0.39104(6) 0.750000 0.04304(6) 0.01089(13) Uani d 1 . .
P P1 0.70108(8) 0.66274(3) 0.31225(7) 0.01124(15) Uani d 1 . .
C C1 0.5083(3) 0.67093(11) 0.1489(3) 0.0125(5) Uani d 1 . .
C C2 0.3282(3) 0.67279(12) 0.1311(3) 0.0146(5) Uani d 1 . .
H H2 0.285201 0.671795 0.207193 0.018 Uiso calc 1 . .
C C3 0.2263(3) 0.67638(12) -0.0203(3) 0.0181(6) Uani d 1 . .
H H3 0.102617 0.677907 -0.063055 0.022 Uiso calc 1 . .
C C4 0.3388(3) 0.67731(12) -0.0976(3) 0.0167(6) Uani d 1 . .
H H4 0.303809 0.679494 -0.200506 0.020 Uiso calc 1 . .
C C5 0.5136(3) 0.67441(11) 0.0063(3) 0.0139(5) Uani d 1 . .
H H5 0.615762 0.674721 -0.015179 0.017 Uiso calc 1 . .
C C6 0.6218(3) 0.65205(12) 0.4605(3) 0.0135(5) Uani d 1 . .
H H6 0.542889 0.687635 0.455587 0.016 Uiso calc 1 . .
C C7 0.7734(3) 0.65530(13) 0.6103(3) 0.0175(6) Uani d 1 . .
H H7A 0.856111 0.621160 0.618995 0.021 Uiso calc 1 . .
H H7B 0.836611 0.694804 0.618972 0.021 Uiso calc 1 . .
C C8 0.7055(4) 0.65047(13) 0.7338(3) 0.0196(6) Uani d 1 . .
H H8A 0.805571 0.650217 0.828858 0.023 Uiso calc 1 . .
H H8B 0.633155 0.687131 0.731394 0.023 Uiso calc 1 . .
C C9 0.5976(4) 0.59229(13) 0.7204(3) 0.0175(6) Uani d 1 . .
H H9A 0.672433 0.555450 0.732157 0.021 Uiso calc 1 . .
H H9B 0.551282 0.591661 0.798775 0.021 Uiso calc 1 . .
C C10 0.4471(3) 0.59007(13) 0.5725(3) 0.0163(6) Uani d 1 . .
H H10A 0.367636 0.625286 0.563574 0.020 Uiso calc 1 . .
H H10B 0.380329 0.551398 0.564018 0.020 Uiso calc 1 . .
C C11 0.5157(3) 0.59303(12) 0.4500(3) 0.0150(5) Uani d 1 . .
H H11A 0.416421 0.591905 0.354546 0.018 Uiso calc 1 . .
H H11B 0.590066 0.556553 0.455921 0.018 Uiso calc 1 . .
C C12 0.8005(4) 0.58702(15) 0.2966(3) 0.0102(7) Uani d 0.859(2) A 1
H H12 0.849064 0.568305 0.396261 0.012 Uiso calc 0.859(2) A 1
C C13 0.6726(5) 0.54029(17) 0.1954(4) 0.0110(10) Uani d 0.859(2) A 1
H H13A 0.577988 0.532113 0.230642 0.013 Uiso calc 0.859(2) A 1
H H13B 0.619481 0.557918 0.095971 0.013 Uiso calc 0.859(2) A 1
C C14 0.7636(4) 0.47984(14) 0.1895(4) 0.0151(7) Uani d 0.859(2) A 1
H H14A 0.678514 0.451016 0.121409 0.018 Uiso calc 0.859(2) A 1
H H14B 0.809135 0.460602 0.287471 0.018 Uiso calc 0.859(2) A 1
C C15 0.9144(4) 0.49073(14) 0.1389(4) 0.0152(7) Uani d 0.859(2) A 1
H H15A 0.974303 0.451125 0.139615 0.018 Uiso calc 0.859(2) A 1
H H15B 0.867973 0.506778 0.037785 0.018 Uiso calc 0.859(2) A 1
C C16 1.0433(4) 0.53661(15) 0.2386(4) 0.0186(7) Uani d 0.859(2) A 1
H H16A 1.136346 0.544745 0.201428 0.022 Uiso calc 0.859(2) A 1
H H16B 1.098398 0.518535 0.337403 0.022 Uiso calc 0.859(2) A 1
C C17 0.9550(4) 0.59756(14) 0.2482(4) 0.0152(6) Uani d 0.859(2) A 1
H H17A 0.912157 0.618114 0.151764 0.018 Uiso calc 0.859(2) A 1
H H17B 1.041386 0.625206 0.318968 0.018 Uiso calc 0.859(2) A 1
C C12' 0.791(3) 0.5956(10) 0.251(2) 0.0102(7) Uani d 0.141(2) A 2
H H12' 0.833910 0.614022 0.178466 0.012 Uiso calc 0.141(2) A 2
C C13' 0.666(3) 0.5455(12) 0.163(3) 0.0110(10) Uani d 0.141(2) A 2
H H13C 0.608519 0.526880 0.223987 0.013 Uiso calc 0.141(2) A 2
H H13D 0.575006 0.564757 0.077348 0.013 Uiso calc 0.141(2) A 2
C C14' 0.754(2) 0.4948(8) 0.111(2) 0.0151(7) Uani d 0.141(2) A 2
H H14C 0.677899 0.458010 0.088426 0.018 Uiso calc 0.141(2) A 2
H H14D 0.762212 0.508587 0.018433 0.018 Uiso calc 0.141(2) A 2
C C15' 0.929(2) 0.4757(8) 0.210(2) 0.0152(7) Uani d 0.141(2) A 2
H H15C 0.987158 0.454552 0.152524 0.018 Uiso calc 0.141(2) A 2
H H15D 0.916608 0.445203 0.279984 0.018 Uiso calc 0.141(2) A 2
C C16' 1.048(2) 0.5270(9) 0.297(2) 0.0186(7) Uani d 0.141(2) A 2
H H16C 1.088105 0.551218 0.230998 0.022 Uiso calc 0.141(2) A 2
H H16D 1.151497 0.508553 0.373525 0.022 Uiso calc 0.141(2) A 2
C C17' 0.957(2) 0.5704(8) 0.3681(19) 0.0152(6) Uani d 0.141(2) A 2
H H17C 0.928751 0.547723 0.442733 0.018 Uiso calc 0.141(2) A 2
H H17D 1.036393 0.604965 0.416832 0.018 Uiso calc 0.141(2) A 2
Zn Zn1 0.8872(3) 0.750000 0.3270(2) 0.01273(12) Uani d 0.859(2) A 1
N N1 1.2684(5) 0.750000 0.5621(4) 0.0246(7) Uani d 0.859(2) A 1
N N2 0.9075(5) 0.750000 0.0182(4) 0.0194(7) Uani d 0.859(2) A 1
C C18 1.1216(9) 0.750000 0.4819(7) 0.0246(7) Uani d 0.859(2) A 1
C C19 0.9107(17) 0.750000 0.1281(10) 0.0194(7) Uani d 0.859(2) A 1
Zn Zn1' 0.8881(17) 0.750000 0.3293(13) 0.01273(12) Uani d 0.141(2) A 2
Cl Cl1 1.1538(18) 0.750000 0.5160(11) 0.0246(7) Uani d 0.141(2) A 2
Cl Cl2 0.916(2) 0.750000 0.1084(17) 0.0194(7) Uani d 0.141(2) A 2
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 0.0125(3) 0.0081(3) 0.0121(3) 0.000 0.0048(2) 0.000
P1 0.0122(3) 0.0088(3) 0.0131(3) 0.0001(3) 0.0052(3) -0.0005(3)
C1 0.0138(12) 0.0080(12) 0.0152(13) -0.0027(10) 0.0048(11) 0.0006(10)
C2 0.0144(12) 0.0103(13) 0.0204(14) -0.0006(10) 0.0080(11) 0.0029(11)
C3 0.0142(13) 0.0112(13) 0.0226(15) -0.0019(10) 0.0001(12) -0.0014(11)
C4 0.0231(14) 0.0087(12) 0.0154(13) -0.0011(11) 0.0042(12) -0.0051(10)
C5 0.0185(13) 0.0098(13) 0.0145(13) 0.0028(10) 0.0077(11) -0.0011(10)
C6 0.0162(12) 0.0120(13) 0.0131(13) -0.0001(10) 0.0065(11) -0.0008(10)
C7 0.0174(13) 0.0197(14) 0.0143(14) -0.0050(11) 0.0047(11) -0.0026(11)
C8 0.0220(14) 0.0219(15) 0.0147(14) -0.0043(12) 0.0069(12) -0.0034(11)
C9 0.0230(14) 0.0180(14) 0.0150(13) 0.0020(11) 0.0110(12) 0.0005(11)
C10 0.0205(14) 0.0139(13) 0.0175(14) -0.0035(11) 0.0107(12) 0.0000(11)
C11 0.0189(13) 0.0124(13) 0.0133(13) -0.0018(11) 0.0058(11) -0.0007(10)
C12 0.0130(13) 0.0076(15) 0.0086(18) 0.0024(11) 0.0025(15) 0.0019(13)
C13 0.0128(13) 0.0092(14) 0.012(2) 0.0009(10) 0.0051(14) 0.0023(15)
C14 0.0198(15) 0.0095(15) 0.0186(17) -0.0001(12) 0.0101(14) -0.0009(13)
C15 0.0183(15) 0.0112(16) 0.0191(18) 0.0020(12) 0.0103(14) 0.0001(13)
C16 0.0167(14) 0.0143(16) 0.027(2) 0.0020(12) 0.0109(16) -0.0026(15)
C17 0.0120(14) 0.0100(15) 0.0239(17) -0.0010(11) 0.0071(13) -0.0052(12)
C12' 0.0130(13) 0.0076(15) 0.0086(18) 0.0024(11) 0.0025(15) 0.0019(13)
C13' 0.0128(13) 0.0092(14) 0.012(2) 0.0009(10) 0.0051(14) 0.0023(15)
C14' 0.0198(15) 0.0095(15) 0.0186(17) -0.0001(12) 0.0101(14) -0.0009(13)
C15' 0.0183(15) 0.0112(16) 0.0191(18) 0.0020(12) 0.0103(14) 0.0001(13)
C16' 0.0167(14) 0.0143(16) 0.027(2) 0.0020(12) 0.0109(16) -0.0026(15)
C17' 0.0120(14) 0.0100(15) 0.0239(17) -0.0010(11) 0.0071(13) -0.0052(12)
Zn1 0.0127(2) 0.0110(2) 0.0143(2) 0.000 0.00506(18) 0.000
N1 0.019(2) 0.0221(13) 0.024(2) 0.000 -0.0015(16) 0.000
N2 0.0134(11) 0.0188(11) 0.024(2) 0.000 0.0042(15) 0.000
C18 0.019(2) 0.0221(13) 0.024(2) 0.000 -0.0015(16) 0.000
C19 0.0134(11) 0.0188(11) 0.024(2) 0.000 0.0042(15) 0.000
Zn1' 0.0127(2) 0.0110(2) 0.0143(2) 0.000 0.00506(18) 0.000
Cl1 0.019(2) 0.0221(13) 0.024(2) 0.000 -0.0015(16) 0.000
Cl2 0.0134(11) 0.0188(11) 0.024(2) 0.000 0.0042(15) 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'
P P 0.1023 0.0942 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 Fe1 C5 . 4_575 107.31(15) ?
C5 Fe1 C4 . 4_575 119.33(11) ?
C5 Fe1 C4 4_575 4_575 40.98(10) ?
C5 Fe1 C4 . . 40.98(10) ?
C5 Fe1 C4 4_575 . 119.33(11) ?
C4 Fe1 C4 4_575 . 101.21(16) ?
C5 Fe1 C3 . . 68.73(11) ?
C5 Fe1 C3 4_575 . 153.90(11) ?
C4 Fe1 C3 4_575 . 116.83(11) ?
C4 Fe1 C3 . . 40.69(11) ?
C5 Fe1 C3 . 4_575 153.90(11) ?
C5 Fe1 C3 4_575 4_575 68.73(11) ?
C4 Fe1 C3 4_575 4_575 40.69(11) ?
C4 Fe1 C3 . 4_575 116.83(11) ?
C3 Fe1 C3 . 4_575 103.00(15) ?
C5 Fe1 C2 . . 69.20(10) ?
C5 Fe1 C2 4_575 . 164.22(11) ?
C4 Fe1 C2 4_575 . 154.46(11) ?
C4 Fe1 C2 . . 68.79(11) ?
C3 Fe1 C2 . . 40.61(11) ?
C3 Fe1 C2 4_575 . 121.40(11) ?
C5 Fe1 C2 . 4_575 164.22(11) ?
C5 Fe1 C2 4_575 4_575 69.20(10) ?
C4 Fe1 C2 4_575 4_575 68.79(11) ?
C4 Fe1 C2 . 4_575 154.46(11) ?
C3 Fe1 C2 . 4_575 121.40(11) ?
C3 Fe1 C2 4_575 4_575 40.61(11) ?
C2 Fe1 C2 . 4_575 109.74(15) ?
C5 Fe1 C1 . . 41.14(10) ?
C5 Fe1 C1 4_575 . 126.34(10) ?
C4 Fe1 C1 4_575 . 158.70(11) ?
C4 Fe1 C1 . . 68.94(10) ?
C3 Fe1 C1 . . 68.63(10) ?
C3 Fe1 C1 4_575 . 160.59(11) ?
C2 Fe1 C1 . . 41.11(10) ?
C2 Fe1 C1 4_575 . 127.80(11) ?
C5 Fe1 C1 . 4_575 126.34(10) ?
C5 Fe1 C1 4_575 4_575 41.14(10) ?
C4 Fe1 C1 4_575 4_575 68.94(10) ?
C4 Fe1 C1 . 4_575 158.70(11) ?
C3 Fe1 C1 . 4_575 160.59(11) ?
C3 Fe1 C1 4_575 4_575 68.64(10) ?
C2 Fe1 C1 . 4_575 127.80(11) ?
C2 Fe1 C1 4_575 4_575 41.11(10) ?
C1 Fe1 C1 . 4_575 113.30(14) ?
C1 P1 C12' . . 96.6(6) ?
C1 P1 C6 . . 105.39(12) ?
C12' P1 C6 . . 118.6(8) ?
C1 P1 C12 . . 106.30(13) ?
C6 P1 C12 . . 105.08(13) ?
C1 P1 Zn1 . . 107.85(9) ?
C6 P1 Zn1 . . 117.83(10) ?
C12 P1 Zn1 . . 113.57(12) ?
C1 P1 Zn1' . . 108.3(3) ?
C12' P1 Zn1' . . 108.1(8) ?
C6 P1 Zn1' . . 117.4(3) ?
C5 C1 C2 . . 107.4(2) ?
C5 C1 P1 . . 122.80(19) ?
C2 C1 P1 . . 129.7(2) ?
C5 C1 Fe1 . . 68.77(14) ?
C2 C1 Fe1 . . 69.24(14) ?
P1 C1 Fe1 . . 128.96(13) ?
C3 C2 C1 . . 107.7(2) ?
C3 C2 Fe1 . . 69.42(15) ?
C1 C2 Fe1 . . 69.65(14) ?
C3 C2 H2 . . 126.2 ?
C1 C2 H2 . . 126.2 ?
Fe1 C2 H2 . . 126.3 ?
C4 C3 C2 . . 108.9(2) ?
C4 C3 Fe1 . . 69.64(15) ?
C2 C3 Fe1 . . 69.97(15) ?
C4 C3 H3 . . 125.5 ?
C2 C3 H3 . . 125.5 ?
Fe1 C3 H3 . . 126.4 ?
C3 C4 C5 . . 107.9(2) ?
C3 C4 Fe1 . . 69.66(15) ?
C5 C4 Fe1 . . 69.34(14) ?
C3 C4 H4 . . 126.0 ?
C5 C4 H4 . . 126.0 ?
Fe1 C4 H4 . . 126.5 ?
C4 C5 C1 . . 108.0(2) ?
C4 C5 Fe1 . . 69.68(14) ?
C1 C5 Fe1 . . 70.09(14) ?
C4 C5 H5 . . 126.0 ?
C1 C5 H5 . . 126.0 ?
Fe1 C5 H5 . . 125.8 ?
C11 C6 C7 . . 109.9(2) ?
C11 C6 P1 . . 114.93(18) ?
C7 C6 P1 . . 110.83(17) ?
C11 C6 H6 . . 106.9 ?
C7 C6 H6 . . 106.9 ?
P1 C6 H6 . . 106.9 ?
C8 C7 C6 . . 110.7(2) ?
C8 C7 H7A . . 109.5 ?
C6 C7 H7A . . 109.5 ?
C8 C7 H7B . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.1 ?
C9 C8 C7 . . 111.7(2) ?
C9 C8 H8A . . 109.3 ?
C7 C8 H8A . . 109.3 ?
C9 C8 H8B . . 109.3 ?
C7 C8 H8B . . 109.3 ?
H8A C8 H8B . . 107.9 ?
C10 C9 C8 . . 110.4(2) ?
C10 C9 H9A . . 109.6 ?
C8 C9 H9A . . 109.6 ?
C10 C9 H9B . . 109.6 ?
C8 C9 H9B . . 109.6 ?
H9A C9 H9B . . 108.1 ?
C9 C10 C11 . . 110.4(2) ?
C9 C10 H10A . . 109.6 ?
C11 C10 H10A . . 109.6 ?
C9 C10 H10B . . 109.6 ?
C11 C10 H10B . . 109.6 ?
H10A C10 H10B . . 108.1 ?
C10 C11 C6 . . 111.1(2) ?
C10 C11 H11A . . 109.4 ?
C6 C11 H11A . . 109.4 ?
C10 C11 H11B . . 109.4 ?
C6 C11 H11B . . 109.4 ?
H11A C11 H11B . . 108.0 ?
C13 C12 C17 . . 110.1(3) ?
C13 C12 P1 . . 114.6(2) ?
C17 C12 P1 . . 109.9(2) ?
C13 C12 H12 . . 107.3 ?
C17 C12 H12 . . 107.3 ?
P1 C12 H12 . . 107.3 ?
C14 C13 C12 . . 111.3(3) ?
C14 C13 H13A . . 109.4 ?
C12 C13 H13A . . 109.4 ?
C14 C13 H13B . . 109.4 ?
C12 C13 H13B . . 109.4 ?
H13A C13 H13B . . 108.0 ?
C13 C14 C15 . . 111.0(3) ?
C13 C14 H14A . . 109.4 ?
C15 C14 H14A . . 109.4 ?
C13 C14 H14B . . 109.4 ?
C15 C14 H14B . . 109.4 ?
H14A C14 H14B . . 108.0 ?
C16 C15 C14 . . 110.4(3) ?
C16 C15 H15A . . 109.6 ?
C14 C15 H15A . . 109.6 ?
C16 C15 H15B . . 109.6 ?
C14 C15 H15B . . 109.6 ?
H15A C15 H15B . . 108.1 ?
C15 C16 C17 . . 111.7(3) ?
C15 C16 H16A . . 109.3 ?
C17 C16 H16A . . 109.3 ?
C15 C16 H16B . . 109.3 ?
C17 C16 H16B . . 109.3 ?
H16A C16 H16B . . 107.9 ?
C16 C17 C12 . . 111.4(2) ?
C16 C17 H17A . . 109.3 ?
C12 C17 H17A . . 109.3 ?
C16 C17 H17B . . 109.3 ?
C12 C17 H17B . . 109.3 ?
H17A C17 H17B . . 108.0 ?
C13' C12' C17' . . 113.7(16) ?
C13' C12' P1 . . 118.7(14) ?
C17' C12' P1 . . 113.2(13) ?
C13' C12' H12' . . 102.9 ?
C17' C12' H12' . . 102.9 ?
P1 C12' H12' . . 102.9 ?
C14' C13' C12' . . 113.7(17) ?
C14' C13' H13C . . 108.8 ?
C12' C13' H13C . . 108.8 ?
C14' C13' H13D . . 108.8 ?
C12' C13' H13D . . 108.8 ?
H13C C13' H13D . . 107.7 ?
C15' C14' C13' . . 117.1(15) ?
C15' C14' H14C . . 108.0 ?
C13' C14' H14C . . 108.0 ?
C15' C14' H14D . . 108.0 ?
C13' C14' H14D . . 108.0 ?
H14C C14' H14D . . 107.3 ?
C14' C15' C16' . . 115.8(14) ?
C14' C15' H15C . . 108.3 ?
C16' C15' H15C . . 108.3 ?
C14' C15' H15D . . 108.3 ?
C16' C15' H15D . . 108.3 ?
H15C C15' H15D . . 107.4 ?
C15' C16' C17' . . 112.7(14) ?
C15' C16' H16C . . 109.1 ?
C17' C16' H16C . . 109.1 ?
C15' C16' H16D . . 109.1 ?
C17' C16' H16D . . 109.1 ?
H16C C16' H16D . . 107.8 ?
C12' C17' C16' . . 109.1(15) ?
C12' C17' H17C . . 109.9 ?
C16' C17' H17C . . 109.9 ?
C12' C17' H17D . . 109.9 ?
C16' C17' H17D . . 109.9 ?
H17C C17' H17D . . 108.3 ?
C18 Zn1 C19 . . 108.8(5) ?
C18 Zn1 P1 . . 117.88(15) ?
C19 Zn1 P1 . . 103.6(2) ?
C18 Zn1 P1 . 4_575 117.88(15) ?
C19 Zn1 P1 . 4_575 103.6(2) ?
P1 Zn1 P1 . 4_575 103.30(9) ?
N1 C18 Zn1 . . 172.6(8) ?
N2 C19 Zn1 . . 173.7(11) ?
Cl1 Zn1' Cl2 . . 111.1(9) ?
Cl1 Zn1' P1 . . 117.1(4) ?
Cl2 Zn1' P1 . . 103.3(4) ?
P1 Zn1' P1 . 4_575 103.2(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 C5 . 2.032(2) ?
Fe1 C5 4_575 2.032(2) ?
Fe1 C4 4_575 2.036(3) ?
Fe1 C4 . 2.036(3) ?
Fe1 C3 . 2.037(3) ?
Fe1 C3 4_575 2.037(3) ?
Fe1 C2 . 2.044(3) ?
Fe1 C2 4_575 2.044(3) ?
Fe1 C1 . 2.049(3) ?
Fe1 C1 4_575 2.049(3) ?
P1 C1 . 1.799(3) ?
P1 C12' . 1.84(2) ?
P1 C6 . 1.841(3) ?
P1 C12 . 1.868(3) ?
P1 Zn1 . 2.4089(16) ?
P1 Zn1' . 2.410(9) ?
C1 C5 . 1.434(4) ?
C1 C2 . 1.437(3) ?
C2 C3 . 1.416(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.416(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.424(4) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C6 C11 . 1.532(4) ?
C6 C7 . 1.539(4) ?
C6 H6 . 1.0000 ?
C7 C8 . 1.534(4) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C9 . 1.522(4) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.522(4) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.527(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 C13 . 1.531(4) ?
C12 C17 . 1.548(4) ?
C12 H12 . 1.0000 ?
C13 C14 . 1.523(4) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.533(4) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 C16 . 1.517(4) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 C17 . 1.530(4) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C12' C13' . 1.522(17) ?
C12' C17' . 1.526(16) ?
C12' H12' . 1.0000 ?
C13' C14' . 1.514(17) ?
C13' H13C . 0.9900 ?
C13' H13D . 0.9900 ?
C14' C15' . 1.469(16) ?
C14' H14C . 0.9900 ?
C14' H14D . 0.9900 ?
C15' C16' . 1.512(16) ?
C15' H15C . 0.9900 ?
C15' H15D . 0.9900 ?
C16' C17' . 1.534(16) ?
C16' H16C . 0.9900 ?
C16' H16D . 0.9900 ?
C17' H17C . 0.9900 ?
C17' H17D . 0.9900 ?
Zn1 C18 . 1.965(6) ?
Zn1 C19 . 2.055(6) ?
N1 C18 . 1.174(7) ?
N2 C19 . 1.081(8) ?
Zn1' Cl1 . 2.274(13) ?
Zn1' Cl2 . 2.288(13) ?
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
C5 H5 Cl2b . 0.95 2.83 3.500(16) 128.3 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C12' P1 C1 C5 . . . . -51.9(8) ?
C6 P1 C1 C5 . . . . -174.0(2) ?
C12 P1 C1 C5 . . . . -62.8(2) ?
Zn1 P1 C1 C5 . . . . 59.3(2) ?
Zn1' P1 C1 C5 . . . . 59.6(4) ?
C12' P1 C1 C2 . . . . 125.4(8) ?
C6 P1 C1 C2 . . . . 3.3(3) ?
C12 P1 C1 C2 . . . . 114.5(2) ?
Zn1 P1 C1 C2 . . . . -123.3(2) ?
Zn1' P1 C1 C2 . . . . -123.0(4) ?
C12' P1 C1 Fe1 . . . . -140.1(8) ?
C6 P1 C1 Fe1 . . . . 97.89(18) ?
C12 P1 C1 Fe1 . . . . -150.90(17) ?
Zn1 P1 C1 Fe1 . . . . -28.78(19) ?
Zn1' P1 C1 Fe1 . . . . -28.5(4) ?
C5 C1 C2 C3 . . . . 0.9(3) ?
P1 C1 C2 C3 . . . . -176.8(2) ?
Fe1 C1 C2 C3 . . . . 59.22(18) ?
C5 C1 C2 Fe1 . . . . -58.35(17) ?
P1 C1 C2 Fe1 . . . . 124.0(2) ?
C1 C2 C3 C4 . . . . -0.5(3) ?
Fe1 C2 C3 C4 . . . . 58.89(18) ?
C1 C2 C3 Fe1 . . . . -59.37(17) ?
C2 C3 C4 C5 . . . . -0.1(3) ?
Fe1 C3 C4 C5 . . . . 58.98(18) ?
C2 C3 C4 Fe1 . . . . -59.09(18) ?
C3 C4 C5 C1 . . . . 0.7(3) ?
Fe1 C4 C5 C1 . . . . 59.84(17) ?
C3 C4 C5 Fe1 . . . . -59.18(18) ?
C2 C1 C5 C4 . . . . -0.9(3) ?
P1 C1 C5 C4 . . . . 176.90(18) ?
Fe1 C1 C5 C4 . . . . -59.59(17) ?
C2 C1 C5 Fe1 . . . . 58.64(17) ?
P1 C1 C5 Fe1 . . . . -123.51(19) ?
C1 P1 C6 C11 . . . . 64.1(2) ?
C12' P1 C6 C11 . . . . -42.4(7) ?
C12 P1 C6 C11 . . . . -47.9(2) ?
Zn1 P1 C6 C11 . . . . -175.55(16) ?
Zn1' P1 C6 C11 . . . . -175.3(3) ?
C1 P1 C6 C7 . . . . -170.50(18) ?
C12' P1 C6 C7 . . . . 83.0(7) ?
C12 P1 C6 C7 . . . . 77.4(2) ?
Zn1 P1 C6 C7 . . . . -50.2(2) ?
Zn1' P1 C6 C7 . . . . -49.9(3) ?
C11 C6 C7 C8 . . . . -55.4(3) ?
P1 C6 C7 C8 . . . . 176.42(18) ?
C6 C7 C8 C9 . . . . 55.7(3) ?
C7 C8 C9 C10 . . . . -56.5(3) ?
C8 C9 C10 C11 . . . . 57.5(3) ?
C9 C10 C11 C6 . . . . -58.6(3) ?
C7 C6 C11 C10 . . . . 57.4(3) ?
P1 C6 C11 C10 . . . . -176.77(18) ?
C1 P1 C12 C13 . . . . -23.9(3) ?
C6 P1 C12 C13 . . . . 87.5(2) ?
Zn1 P1 C12 C13 . . . . -142.3(2) ?
C1 P1 C12 C17 . . . . 100.7(2) ?
C6 P1 C12 C17 . . . . -147.8(2) ?
Zn1 P1 C12 C17 . . . . -17.7(2) ?
C17 C12 C13 C14 . . . . 55.8(3) ?
P1 C12 C13 C14 . . . . -179.6(2) ?
C12 C13 C14 C15 . . . . -57.6(4) ?
C13 C14 C15 C16 . . . . 57.1(4) ?
C14 C15 C16 C17 . . . . -56.0(4) ?
C15 C16 C17 C12 . . . . 55.3(4) ?
C13 C12 C17 C16 . . . . -54.5(4) ?
P1 C12 C17 C16 . . . . 178.3(2) ?
C1 P1 C12' C13' . . . . -39(2) ?
C6 P1 C12' C13' . . . . 72(2) ?
Zn1' P1 C12' C13' . . . . -150.8(19) ?
C1 P1 C12' C17' . . . . -176.2(15) ?
C6 P1 C12' C17' . . . . -64.7(18) ?
Zn1' P1 C12' C17' . . . . 72.1(17) ?
C17' C12' C13' C14' . . . . -47(3) ?
P1 C12' C13' C14' . . . . 176.3(18) ?
C12' C13' C14' C15' . . . . 37(3) ?
C13' C14' C15' C16' . . . . -38(3) ?
C14' C15' C16' C17' . . . . 47(3) ?
C13' C12' C17' C16' . . . . 56(2) ?
P1 C12' C17' C16' . . . . -165.1(14) ?
C15' C16' C17' C12' . . . . -55(2) ?