#------------------------------------------------------------------------------
#$Date: 2018-08-22 02:54:18 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/22/4302288.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302288
loop_
_publ_author_name
'Chiang, Karen P.'
'Barrett, Pamela M.'
'Ding, Feizhi'
'Smith, Jeremy M.'
'Kingsley, Savariraj'
'Brennessel, William W.'
'Clark, Meghan M.'
'Lachicotte, Rene J.'
'Holland, Patrick L.'
_publ_section_title
;
 Ligand Dependence of Binding to Three-Coordinate Fe(II) Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5106
_journal_page_last               5116
_journal_paper_doi               10.1021/ic802440h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H62 Cl Fe N3'
_chemical_formula_sum            'C40 H62 Cl Fe N3'
_chemical_formula_weight         676.23
_chemical_name_common            holjs82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.759(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3417(14)
_cell_length_b                   12.6697(10)
_cell_length_c                   18.3597(15)
_cell_measurement_reflns_used    5040
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.48
_cell_volume                     3986.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Siemens SMART CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22114
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.9453
_exptl_absorpt_correction_T_min  0.9111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8455
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                5585
_reflns_number_total             8455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802440h_si_001_5.cif
_cod_data_source_block           holjs82
_cod_database_code               4302288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.204847(17) 0.08557(2) 0.249289(16) 0.03068(10) Uani 1 1 d . A .
Cl1 Cl 0.10932(4) 0.08561(6) 0.15299(4) 0.05933(19) Uani 1 1 d . . .
N11 N 0.23195(9) -0.04899(13) 0.30550(9) 0.0268(4) Uani 1 1 d . . .
N21 N 0.31493(9) 0.13368(14) 0.24764(9) 0.0289(4) Uani 1 1 d . . .
C11 C 0.32692(12) -0.15304(18) 0.40275(12) 0.0364(5) Uani 1 1 d . . .
C21 C 0.30060(12) -0.05981(16) 0.34839(11) 0.0285(5) Uani 1 1 d . . .
C31 C 0.35868(12) 0.01954(17) 0.34979(11) 0.0314(5) Uani 1 1 d . . .
H31A H 0.3979 0.0152 0.3919 0.038 Uiso 1 1 calc R . .
C41 C 0.37074(11) 0.10276(16) 0.30265(11) 0.0295(5) Uani 1 1 d . . .
C51 C 0.45291(12) 0.15577(18) 0.32305(12) 0.0365(5) Uani 1 1 d . . .
C61 C 0.40709(14) -0.1947(2) 0.38894(16) 0.0620(8) Uani 1 1 d . . .
H61A H 0.4464 -0.1393 0.4007 0.093 Uiso 1 1 calc R . .
H61B H 0.4041 -0.2150 0.3371 0.093 Uiso 1 1 calc R . .
H61C H 0.4216 -0.2563 0.4203 0.093 Uiso 1 1 calc R . .
C71 C 0.33433(17) -0.1095(2) 0.48138(13) 0.0564(7) Uani 1 1 d . . .
H71A H 0.3758 -0.0563 0.4888 0.085 Uiso 1 1 calc R . .
H71B H 0.3471 -0.1672 0.5167 0.085 Uiso 1 1 calc R . .
H71C H 0.2848 -0.0772 0.4889 0.085 Uiso 1 1 calc R . .
C81 C 0.27441(14) -0.25119(19) 0.39980(14) 0.0480(6) Uani 1 1 d . . .
H81A H 0.2994 -0.3045 0.4342 0.072 Uiso 1 1 calc R . .
H81B H 0.2664 -0.2800 0.3497 0.072 Uiso 1 1 calc R . .
H81C H 0.2239 -0.2316 0.4136 0.072 Uiso 1 1 calc R . .
C91 C 0.45391(15) 0.2079(2) 0.39912(13) 0.0545(7) Uani 1 1 d . . .
H91A H 0.4103 0.2575 0.3968 0.082 Uiso 1 1 calc R . .
H91B H 0.5032 0.2459 0.4129 0.082 Uiso 1 1 calc R . .
H91C H 0.4489 0.1533 0.4360 0.082 Uiso 1 1 calc R . .
C101 C 0.47479(13) 0.2434(2) 0.27181(13) 0.0459(6) Uani 1 1 d . . .
H10A H 0.4346 0.2985 0.2668 0.069 Uiso 1 1 calc R . .
H10B H 0.4785 0.2135 0.2232 0.069 Uiso 1 1 calc R . .
H10C H 0.5252 0.2741 0.2928 0.069 Uiso 1 1 calc R . .
C111 C 0.51770(13) 0.0708(2) 0.32892(15) 0.0508(7) Uani 1 1 d . . .
H11A H 0.5123 0.0299 0.2831 0.076 Uiso 1 1 calc R . .
H11B H 0.5129 0.0235 0.3702 0.076 Uiso 1 1 calc R . .
H11C H 0.5689 0.1051 0.3372 0.076 Uiso 1 1 calc R . .
C12 C 0.17209(11) -0.12976(17) 0.29490(11) 0.0307(5) Uani 1 1 d . . .
C22 C 0.11361(12) -0.13210(19) 0.34048(12) 0.0385(5) Uani 1 1 d . . .
C32 C 0.06061(14) -0.2154(2) 0.33150(14) 0.0523(7) Uani 1 1 d . . .
H32A H 0.0214 -0.2190 0.3623 0.063 Uiso 1 1 calc R . .
C42 C 0.06349(16) -0.2922(2) 0.27936(16) 0.0608(8) Uani 1 1 d . . .
H42A H 0.0292 -0.3510 0.2767 0.073 Uiso 1 1 calc R . .
C52 C 0.11639(16) -0.2836(2) 0.23094(15) 0.0555(7) Uani 1 1 d . . .
H52A H 0.1161 -0.3347 0.1930 0.067 Uiso 1 1 calc R . .
C62 C 0.17063(13) -0.20102(18) 0.23638(12) 0.0371(5) Uani 1 1 d . . .
C72 C 0.10463(13) -0.0462(2) 0.39622(12) 0.0418(6) Uani 1 1 d . . .
H72A H 0.1495 0.0038 0.3977 0.050 Uiso 1 1 calc R . .
C82 C 0.10355(18) -0.0883(2) 0.47442(14) 0.0676(8) Uani 1 1 d . . .
H82A H 0.1524 -0.1257 0.4914 0.101 Uiso 1 1 calc R . .
H82B H 0.0595 -0.1368 0.4741 0.101 Uiso 1 1 calc R . .
H82C H 0.0980 -0.0291 0.5077 0.101 Uiso 1 1 calc R . .
C92 C 0.02910(15) 0.0146(2) 0.37003(16) 0.0621(8) Uani 1 1 d . . .
H92A H 0.0305 0.0429 0.3206 0.093 Uiso 1 1 calc R . .
H92B H 0.0240 0.0728 0.4041 0.093 Uiso 1 1 calc R . .
H92C H -0.0156 -0.0331 0.3686 0.093 Uiso 1 1 calc R . .
C102 C 0.22403(13) -0.19047(19) 0.17857(12) 0.0406(6) Uani 1 1 d . . .
H10D H 0.2537 -0.1229 0.1878 0.049 Uiso 1 1 calc R . .
C112 C 0.17627(16) -0.1850(3) 0.10094(14) 0.0657(8) Uani 1 1 d . . .
H11D H 0.1426 -0.1224 0.0972 0.099 Uiso 1 1 calc R . .
H11E H 0.1440 -0.2485 0.0919 0.099 Uiso 1 1 calc R . .
H11F H 0.2117 -0.1805 0.0643 0.099 Uiso 1 1 calc R . .
C122 C 0.28243(19) -0.2799(3) 0.18165(18) 0.0865(11) Uani 1 1 d . . .
H12A H 0.3167 -0.2788 0.2293 0.130 Uiso 1 1 calc R . .
H12B H 0.3138 -0.2715 0.1419 0.130 Uiso 1 1 calc R . .
H12C H 0.2546 -0.3474 0.1758 0.130 Uiso 1 1 calc R . .
C13 C 0.32815(12) 0.19707(17) 0.18545(12) 0.0326(5) Uani 1 1 d . . .
C23 C 0.30080(13) 0.30208(18) 0.17934(14) 0.0428(6) Uani 1 1 d . . .
C33 C 0.31118(16) 0.3594(2) 0.11692(16) 0.0621(8) Uani 1 1 d . . .
H33A H 0.2934 0.4304 0.1124 0.075 Uiso 1 1 calc R . .
C43 C 0.34627(17) 0.3167(2) 0.06171(16) 0.0652(8) Uani 1 1 d . . .
H43A H 0.3528 0.3577 0.0198 0.078 Uiso 1 1 calc R . .
C53 C 0.37179(15) 0.2141(2) 0.06770(14) 0.0521(7) Uani 1 1 d . . .
H53A H 0.3958 0.1846 0.0292 0.063 Uiso 1 1 calc R . .
C63 C 0.36357(12) 0.15193(18) 0.12853(12) 0.0358(5) Uani 1 1 d . . .
C73 C 0.26164(14) 0.35507(19) 0.23861(15) 0.0512(7) Uani 1 1 d . . .
H73A H 0.2589 0.3022 0.2785 0.061 Uiso 1 1 calc R . .
C83 C 0.17777(16) 0.3871(2) 0.20710(17) 0.0688(9) Uani 1 1 d . . .
H83A H 0.1485 0.3247 0.1873 0.103 Uiso 1 1 calc R . .
H83B H 0.1788 0.4390 0.1677 0.103 Uiso 1 1 calc R . .
H83C H 0.1525 0.4182 0.2463 0.103 Uiso 1 1 calc R . .
C93 C 0.30832(19) 0.4507(2) 0.27335(19) 0.0782(10) Uani 1 1 d . . .
H93A H 0.3591 0.4269 0.2990 0.117 Uiso 1 1 calc R . .
H93B H 0.2793 0.4851 0.3086 0.117 Uiso 1 1 calc R . .
H93C H 0.3162 0.5010 0.2346 0.117 Uiso 1 1 calc R . .
C103 C 0.39153(13) 0.03806(18) 0.12987(12) 0.0374(5) Uani 1 1 d . . .
H10E H 0.3877 0.0078 0.1795 0.045 Uiso 1 1 calc R . .
C113 C 0.33974(17) -0.0268(2) 0.07231(15) 0.0597(7) Uani 1 1 d . . .
H11G H 0.2850 -0.0173 0.0784 0.090 Uiso 1 1 calc R . .
H11H H 0.3537 -0.1016 0.0784 0.090 Uiso 1 1 calc R . .
H11I H 0.3471 -0.0035 0.0229 0.090 Uiso 1 1 calc R . .
C123 C 0.47675(15) 0.0284(2) 0.11655(14) 0.0540(7) Uani 1 1 d . . .
H12D H 0.5102 0.0722 0.1524 0.081 Uiso 1 1 calc R . .
H12E H 0.4809 0.0524 0.0665 0.081 Uiso 1 1 calc R . .
H12F H 0.4934 -0.0454 0.1223 0.081 Uiso 1 1 calc R . .
N14 N 0.16365(11) 0.18555(17) 0.32716(11) 0.0451(5) Uani 1 1 d D . .
C14 C 0.1465(19) 0.2416(18) 0.3707(10) 0.049(2) Uani 0.627(6) 1 d PD A 1
C24 C 0.1215(7) 0.3105(9) 0.4284(5) 0.0678(18) Uani 0.627(6) 1 d PD A 1
C34 C 0.1767(11) 0.4043(19) 0.4394(15) 0.121(4) Uani 0.627(6) 1 d PD A 1
H34A H 0.2306 0.3790 0.4511 0.182 Uiso 0.627(6) 1 calc PR A 1
H34B H 0.1641 0.4480 0.4800 0.182 Uiso 0.627(6) 1 calc PR A 1
H34C H 0.1711 0.4464 0.3941 0.182 Uiso 0.627(6) 1 calc PR A 1
C44 C 0.0379(4) 0.3444(8) 0.4041(6) 0.124(4) Uani 0.627(6) 1 d PD A 1
H44A H 0.0345 0.3863 0.3589 0.185 Uiso 0.627(6) 1 calc PR A 1
H44B H 0.0202 0.3869 0.4429 0.185 Uiso 0.627(6) 1 calc PR A 1
H44C H 0.0047 0.2817 0.3947 0.185 Uiso 0.627(6) 1 calc PR A 1
C54 C 0.1304(5) 0.2409(7) 0.5007(4) 0.114(3) Uani 0.627(6) 1 d PD A 1
H54A H 0.0973 0.1781 0.4919 0.171 Uiso 0.627(6) 1 calc PR A 1
H54B H 0.1144 0.2823 0.5410 0.171 Uiso 0.627(6) 1 calc PR A 1
H54C H 0.1850 0.2193 0.5141 0.171 Uiso 0.627(6) 1 calc PR A 1
C14' C 0.139(3) 0.245(3) 0.3645(18) 0.049(2) Uani 0.373(6) 1 d PD A 5
C24' C 0.1147(12) 0.3286(15) 0.4128(9) 0.0678(18) Uani 0.373(6) 1 d PD A 5
C34' C 0.1867(19) 0.386(3) 0.450(3) 0.121(4) Uani 0.373(6) 1 d PD A 5
H34D H 0.2131 0.4195 0.4123 0.182 Uiso 0.373(6) 1 calc PR A 5
H34E H 0.2221 0.3360 0.4784 0.182 Uiso 0.373(6) 1 calc PR A 5
H34F H 0.1713 0.4406 0.4829 0.182 Uiso 0.373(6) 1 calc PR A 5
C44' C 0.0558(8) 0.4016(14) 0.3686(10) 0.124(4) Uani 0.373(6) 1 d PD A 5
H44D H 0.0808 0.4394 0.3319 0.185 Uiso 0.373(6) 1 calc PR A 5
H44E H 0.0366 0.4525 0.4018 0.185 Uiso 0.373(6) 1 calc PR A 5
H44F H 0.0120 0.3600 0.3436 0.185 Uiso 0.373(6) 1 calc PR A 5
C54' C 0.0738(10) 0.2727(12) 0.4729(7) 0.114(3) Uani 0.373(6) 1 d PD A 5
H54D H 0.0580 0.3257 0.5066 0.171 Uiso 0.373(6) 1 calc PR A 5
H54E H 0.1101 0.2227 0.5007 0.171 Uiso 0.373(6) 1 calc PR A 5
H54F H 0.0276 0.2346 0.4490 0.171 Uiso 0.373(6) 1 calc PR A 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Fe1 N11 96.70(7) . . ?
N21 Fe1 N14 104.37(7) . . ?
N11 Fe1 N14 103.74(7) . . ?
N21 Fe1 Cl1 125.50(5) . . ?
N11 Fe1 Cl1 119.61(5) . . ?
N14 Fe1 Cl1 104.43(6) . . ?
C21 N11 C12 124.38(17) . . ?
C21 N11 Fe1 120.60(13) . . ?
C12 N11 Fe1 115.02(13) . . ?
C41 N21 C13 124.96(16) . . ?
C41 N21 Fe1 118.47(13) . . ?
C13 N21 Fe1 116.55(12) . . ?
C71 C11 C81 106.77(19) . . ?
C71 C11 C61 109.2(2) . . ?
C81 C11 C61 105.1(2) . . ?
C71 C11 C21 107.63(18) . . ?
C81 C11 C21 118.25(18) . . ?
C61 C11 C21 109.58(18) . . ?
N11 C21 C31 120.38(18) . . ?
N11 C21 C11 126.98(18) . . ?
C31 C21 C11 112.62(18) . . ?
C41 C31 C21 133.96(19) . . ?
C41 C31 H31A 113.0 . . ?
C21 C31 H31A 113.0 . . ?
N21 C41 C31 121.67(18) . . ?
N21 C41 C51 125.30(18) . . ?
C31 C41 C51 112.99(18) . . ?
C101 C51 C91 105.95(19) . . ?
C101 C51 C111 107.49(18) . . ?
C91 C51 C111 109.1(2) . . ?
C101 C51 C41 117.54(18) . . ?
C91 C51 C41 106.50(17) . . ?
C111 C51 C41 110.00(18) . . ?
C11 C61 H61A 109.5 . . ?
C11 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C11 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C11 C71 H71A 109.5 . . ?
C11 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C11 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C11 C81 H81A 109.5 . . ?
C11 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C11 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C51 C91 H91A 109.5 . . ?
C51 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C51 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C51 C101 H10A 109.5 . . ?
C51 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C51 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C51 C111 H11A 109.5 . . ?
C51 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C51 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C62 C12 C22 120.7(2) . . ?
C62 C12 N11 119.14(18) . . ?
C22 C12 N11 120.02(19) . . ?
C32 C22 C12 117.8(2) . . ?
C32 C22 C72 119.3(2) . . ?
C12 C22 C72 122.8(2) . . ?
C42 C32 C22 121.8(2) . . ?
C42 C32 H32A 119.1 . . ?
C22 C32 H32A 119.1 . . ?
C32 C42 C52 119.6(2) . . ?
C32 C42 H42A 120.2 . . ?
C52 C42 H42A 120.2 . . ?
C42 C52 C62 121.3(2) . . ?
C42 C52 H52A 119.3 . . ?
C62 C52 H52A 119.3 . . ?
C52 C62 C12 118.0(2) . . ?
C52 C62 C102 119.4(2) . . ?
C12 C62 C102 122.57(19) . . ?
C22 C72 C92 108.6(2) . . ?
C22 C72 C82 113.5(2) . . ?
C92 C72 C82 109.7(2) . . ?
C22 C72 H72A 108.3 . . ?
C92 C72 H72A 108.3 . . ?
C82 C72 H72A 108.3 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C122 C102 C62 112.6(2) . . ?
C122 C102 C112 109.3(2) . . ?
C62 C102 C112 110.65(19) . . ?
C122 C102 H10D 108.0 . . ?
C62 C102 H10D 108.0 . . ?
C112 C102 H10D 108.0 . . ?
C102 C112 H11D 109.5 . . ?
C102 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C102 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C102 C122 H12A 109.5 . . ?
C102 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C102 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C23 C13 C63 120.1(2) . . ?
C23 C13 N21 119.71(19) . . ?
C63 C13 N21 120.01(19) . . ?
C33 C23 C13 118.3(2) . . ?
C33 C23 C73 119.1(2) . . ?
C13 C23 C73 122.7(2) . . ?
C43 C33 C23 122.0(2) . . ?
C43 C33 H33A 119.0 . . ?
C23 C33 H33A 119.0 . . ?
C33 C43 C53 119.3(2) . . ?
C33 C43 H43A 120.4 . . ?
C53 C43 H43A 120.4 . . ?
C43 C53 C63 121.9(2) . . ?
C43 C53 H53A 119.0 . . ?
C63 C53 H53A 119.0 . . ?
C53 C63 C13 118.3(2) . . ?
C53 C63 C103 118.6(2) . . ?
C13 C63 C103 123.09(19) . . ?
C23 C73 C83 110.3(2) . . ?
C23 C73 C93 112.3(2) . . ?
C83 C73 C93 110.8(2) . . ?
C23 C73 H73A 107.7 . . ?
C83 C73 H73A 107.7 . . ?
C93 C73 H73A 107.7 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C113 C103 C63 110.4(2) . . ?
C113 C103 C123 109.1(2) . . ?
C63 C103 C123 112.58(19) . . ?
C113 C103 H10E 108.2 . . ?
C63 C103 H10E 108.2 . . ?
C123 C103 H10E 108.2 . . ?
C103 C113 H11G 109.5 . . ?
C103 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C103 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C103 C123 H12D 109.5 . . ?
C103 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C103 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C14 N14 Fe1 175.4(18) . . ?
C14' N14 Fe1 174(2) . . ?
N14 C14 C24 177(3) . . ?
C14 C24 C44 109.0(10) . . ?
C14 C24 C34 107.9(10) . . ?
C44 C24 C34 111.9(10) . . ?
C14 C24 C54 105.6(10) . . ?
C44 C24 C54 111.8(7) . . ?
C34 C24 C54 110.2(9) . . ?
N14 C14' C24' 173(5) . . ?
C14' C24' C34' 109.2(17) . . ?
C14' C24' C44' 110.1(16) . . ?
C34' C24' C44' 112.8(17) . . ?
C14' C24' C54' 107.1(18) . . ?
C34' C24' C54' 109.4(17) . . ?
C44' C24' C54' 108.1(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N21 2.0086(16) . ?
Fe1 N11 2.0111(16) . ?
Fe1 N14 2.114(2) . ?
Fe1 Cl1 2.2313(7) . ?
N11 C21 1.331(3) . ?
N11 C12 1.450(3) . ?
N21 C41 1.346(3) . ?
N21 C13 1.443(3) . ?
C11 C71 1.532(3) . ?
C11 C81 1.537(3) . ?
C11 C61 1.544(3) . ?
C11 C21 1.569(3) . ?
C21 C31 1.421(3) . ?
C31 C41 1.400(3) . ?
C31 H31A 0.9500 . ?
C41 C51 1.568(3) . ?
C51 C101 1.540(3) . ?
C51 C91 1.542(3) . ?
C51 C111 1.548(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C12 C62 1.401(3) . ?
C12 C22 1.410(3) . ?
C22 C32 1.392(3) . ?
C22 C72 1.518(3) . ?
C32 C42 1.372(4) . ?
C32 H32A 0.9500 . ?
C42 C52 1.376(4) . ?
C42 H42A 0.9500 . ?
C52 C62 1.400(3) . ?
C52 H52A 0.9500 . ?
C62 C102 1.517(3) . ?
C72 C92 1.532(3) . ?
C72 C82 1.534(3) . ?
C72 H72A 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C102 C122 1.515(4) . ?
C102 C112 1.537(3) . ?
C102 H10D 1.0000 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C13 C23 1.411(3) . ?
C13 C63 1.411(3) . ?
C23 C33 1.392(3) . ?
C23 C73 1.524(3) . ?
C33 C43 1.371(4) . ?
C33 H33A 0.9500 . ?
C43 C53 1.372(4) . ?
C43 H43A 0.9500 . ?
C53 C63 1.391(3) . ?
C53 H53A 0.9500 . ?
C63 C103 1.521(3) . ?
C73 C83 1.536(4) . ?
C73 C93 1.541(4) . ?
C73 H73A 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C103 C113 1.520(3) . ?
C103 C123 1.539(3) . ?
C103 H10E 1.0000 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
N14 C14 1.143(8) . ?
N14 C14' 1.145(11) . ?
C14 C24 1.486(8) . ?
C24 C44 1.514(9) . ?
C24 C34 1.520(10) . ?
C24 C54 1.582(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C14' C24' 1.483(12) . ?
C24' C34' 1.515(14) . ?
C24' C44' 1.518(14) . ?
C24' C54' 1.569(15) . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N21 Fe1 N11 C21 23.17(16) . . . . ?
N14 Fe1 N11 C21 -83.44(16) . . . . ?
Cl1 Fe1 N11 C21 160.84(13) . . . . ?
N21 Fe1 N11 C12 -156.57(14) . . . . ?
N14 Fe1 N11 C12 96.82(14) . . . . ?
Cl1 Fe1 N11 C12 -18.90(15) . . . . ?
N11 Fe1 N21 C41 -27.79(16) . . . . ?
N14 Fe1 N21 C41 78.28(16) . . . . ?
Cl1 Fe1 N21 C41 -161.80(13) . . . . ?
N11 Fe1 N21 C13 150.47(15) . . . . ?
N14 Fe1 N21 C13 -103.46(15) . . . . ?
Cl1 Fe1 N21 C13 16.45(17) . . . . ?
C12 N11 C21 C31 173.75(18) . . . . ?
Fe1 N11 C21 C31 -6.0(3) . . . . ?
C12 N11 C21 C11 -8.1(3) . . . . ?
Fe1 N11 C21 C11 172.15(15) . . . . ?
C71 C11 C21 N11 -111.4(2) . . . . ?
C81 C11 C21 N11 9.6(3) . . . . ?
C61 C11 C21 N11 130.0(2) . . . . ?
C71 C11 C21 C31 66.9(2) . . . . ?
C81 C11 C21 C31 -172.2(2) . . . . ?
C61 C11 C21 C31 -51.8(3) . . . . ?
N11 C21 C31 C41 -18.1(4) . . . . ?
C11 C21 C31 C41 163.5(2) . . . . ?
C13 N21 C41 C31 -162.3(2) . . . . ?
Fe1 N21 C41 C31 15.8(3) . . . . ?
C13 N21 C41 C51 20.0(3) . . . . ?
Fe1 N21 C41 C51 -161.92(15) . . . . ?
C21 C31 C41 N21 12.2(4) . . . . ?
C21 C31 C41 C51 -169.8(2) . . . . ?
N21 C41 C51 C101 -6.1(3) . . . . ?
C31 C41 C51 C101 175.99(19) . . . . ?
N21 C41 C51 C91 112.4(2) . . . . ?
C31 C41 C51 C91 -65.5(2) . . . . ?
N21 C41 C51 C111 -129.5(2) . . . . ?
C31 C41 C51 C111 52.6(2) . . . . ?
C21 N11 C12 C62 -91.8(2) . . . . ?
Fe1 N11 C12 C62 87.9(2) . . . . ?
C21 N11 C12 C22 91.9(3) . . . . ?
Fe1 N11 C12 C22 -88.4(2) . . . . ?
C62 C12 C22 C32 8.1(3) . . . . ?
N11 C12 C22 C32 -175.7(2) . . . . ?
C62 C12 C22 C72 -169.6(2) . . . . ?
N11 C12 C22 C72 6.6(3) . . . . ?
C12 C22 C32 C42 -1.2(4) . . . . ?
C72 C22 C32 C42 176.6(2) . . . . ?
C22 C32 C42 C52 -4.7(4) . . . . ?
C32 C42 C52 C62 3.8(4) . . . . ?
C42 C52 C62 C12 3.0(4) . . . . ?
C42 C52 C62 C102 -175.8(2) . . . . ?
C22 C12 C62 C52 -8.9(3) . . . . ?
N11 C12 C62 C52 174.8(2) . . . . ?
C22 C12 C62 C102 169.8(2) . . . . ?
N11 C12 C62 C102 -6.5(3) . . . . ?
C32 C22 C72 C92 -66.5(3) . . . . ?
C12 C22 C72 C92 111.2(2) . . . . ?
C32 C22 C72 C82 55.8(3) . . . . ?
C12 C22 C72 C82 -126.6(2) . . . . ?
C52 C62 C102 C122 -67.6(3) . . . . ?
C12 C62 C102 C122 113.7(3) . . . . ?
C52 C62 C102 C112 55.1(3) . . . . ?
C12 C62 C102 C112 -123.6(2) . . . . ?
C41 N21 C13 C23 -110.1(2) . . . . ?
Fe1 N21 C13 C23 71.8(2) . . . . ?
C41 N21 C13 C63 74.2(3) . . . . ?
Fe1 N21 C13 C63 -103.93(19) . . . . ?
C63 C13 C23 C33 -1.2(3) . . . . ?
N21 C13 C23 C33 -176.9(2) . . . . ?
C63 C13 C23 C73 179.6(2) . . . . ?
N21 C13 C23 C73 3.9(3) . . . . ?
C13 C23 C33 C43 0.5(4) . . . . ?
C73 C23 C33 C43 179.7(3) . . . . ?
C23 C33 C43 C53 0.3(5) . . . . ?
C33 C43 C53 C63 -0.4(4) . . . . ?
C43 C53 C63 C13 -0.3(4) . . . . ?
C43 C53 C63 C103 178.4(2) . . . . ?
C23 C13 C63 C53 1.1(3) . . . . ?
N21 C13 C63 C53 176.8(2) . . . . ?
C23 C13 C63 C103 -177.5(2) . . . . ?
N21 C13 C63 C103 -1.8(3) . . . . ?
C33 C23 C73 C83 62.1(3) . . . . ?
C13 C23 C73 C83 -118.7(3) . . . . ?
C33 C23 C73 C93 -62.0(3) . . . . ?
C13 C23 C73 C93 117.1(3) . . . . ?
C53 C63 C103 C113 -68.9(3) . . . . ?
C13 C63 C103 C113 109.8(2) . . . . ?
C53 C63 C103 C123 53.3(3) . . . . ?
C13 C63 C103 C123 -128.0(2) . . . . ?
N21 Fe1 N14 C14 -13(15) . . . . ?
N11 Fe1 N14 C14 88(15) . . . . ?
Cl1 Fe1 N14 C14 -146(15) . . . . ?
N21 Fe1 N14 C14' 97(32) . . . . ?
N11 Fe1 N14 C14' -162(32) . . . . ?
Cl1 Fe1 N14 C14' -36(32) . . . . ?
Fe1 N14 C14 C24 -136(44) . . . . ?
N14 C14 C24 C44 -71(49) . . . . ?
N14 C14 C24 C34 168(49) . . . . ?
N14 C14 C24 C54 50(49) . . . . ?
Fe1 N14 C14' C24' -88(47) . . . . ?
N14 C14' C24' C34' -22(30) . . . . ?
N14 C14' C24' C44' 102(30) . . . . ?
N14 C14' C24' C54' -140(29) . . . . ?
