#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316660.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_4316660
loop_
_publ_author_name
'Alexander J. Kendall'
'Lev N. Zakharov'
'John D. Gilbertson'
_publ_section_title
;
 Synthesis and Stabilization of a Monomeric Iron(II) Hydroxo Complex via
 Intramolecular Hydrogen Bonding in the Secondary Coordination Sphere
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8656
_journal_page_last               8658
_journal_paper_doi               10.1021/ic101408e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C32 H48 Cl2 F12 Fe N5 O P2'
_chemical_formula_weight         935.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.647(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.326(3)
_cell_length_b                   24.766(3)
_cell_length_c                   16.3456(18)
_cell_measurement_reflns_used    8458
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.16
_cell_volume                     8512.4(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40792
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_correction_T_min  0.8070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1667P)²+24.8528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2423
_reflns_number_gt                6650
_reflns_number_total             7499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101408e_si_002_3.cif
_cod_data_source_block           gilb18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        8512.5(16)
_cod_database_code               4316660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.27906(2) 0.09778(2) 0.76691(3) 0.0324(2) Uani 1 1 d . . .
O1 O 0.30975(13) 0.11704(13) 0.89007(17) 0.0420(7) Uani 1 1 d . . .
N1 N 0.17570(14) 0.08274(12) 0.7081(2) 0.0335(7) Uani 1 1 d . . .
N2 N 0.24296(14) 0.13003(11) 0.6369(2) 0.0289(6) Uani 1 1 d . . .
N3 N 0.36094(14) 0.13319(12) 0.7529(2) 0.0321(6) Uani 1 1 d . . .
N4 N 0.40892(16) 0.18584(14) 0.9447(2) 0.0366(7) Uani 1 1 d . . .
N5 N 0.30926(18) 0.01937(15) 0.7680(3) 0.0581(11) Uani 1 1 d . . .
C1 C 0.0723(2) 0.10267(19) 0.5776(4) 0.0523(11) Uani 1 1 d . . .
H1A H 0.0534 0.0860 0.6146 0.078 Uiso 1 1 calc R . .
H1B H 0.0594 0.0825 0.5209 0.078 Uiso 1 1 calc R . .
H1C H 0.0577 0.1401 0.5639 0.078 Uiso 1 1 calc R . .
C2 C 0.14316(17) 0.10176(14) 0.6287(3) 0.0346(8) Uani 1 1 d . . .
C3 C 0.18040(17) 0.12577(14) 0.5825(3) 0.0329(8) Uani 1 1 d . . .
C4 C 0.15578(19) 0.14224(17) 0.4937(3) 0.0431(9) Uani 1 1 d . . .
H4A H 0.1115 0.1392 0.4556 0.052 Uiso 1 1 calc R . .
C5 C 0.1969(2) 0.16352(19) 0.4604(3) 0.0477(10) Uani 1 1 d . . .
H5A H 0.1811 0.1744 0.3988 0.057 Uiso 1 1 calc R . .
C6 C 0.2609(2) 0.16860(17) 0.5180(3) 0.0421(9) Uani 1 1 d . . .
H6A H 0.2895 0.1838 0.4970 0.051 Uiso 1 1 calc R . .
C7 C 0.28236(17) 0.15137(14) 0.6058(3) 0.0323(8) Uani 1 1 d . . .
C8 C 0.35058(17) 0.15266(14) 0.6755(3) 0.0328(8) Uani 1 1 d . . .
C9 C 0.3983(2) 0.17678(19) 0.6473(3) 0.0473(10) Uani 1 1 d . . .
H9A H 0.4406 0.1755 0.6984 0.071 Uiso 1 1 calc R . .
H9B H 0.3868 0.2144 0.6288 0.071 Uiso 1 1 calc R . .
H9C H 0.3985 0.1562 0.5962 0.071 Uiso 1 1 calc R . .
C10 C 0.42606(17) 0.13045(16) 0.8264(3) 0.0378(8) Uani 1 1 d . . .
H10A H 0.4565 0.1260 0.7996 0.045 Uiso 1 1 calc R . .
H10B H 0.4297 0.0984 0.8646 0.045 Uiso 1 1 calc R . .
C11 C 0.44363(17) 0.18074(16) 0.8858(3) 0.0369(8) Uani 1 1 d . . .
H11A H 0.4900 0.1803 0.9252 0.044 Uiso 1 1 calc R . .
H11B H 0.4343 0.2130 0.8463 0.044 Uiso 1 1 calc R . .
C12 C 0.3816(2) 0.24212(17) 0.9396(3) 0.0448(9) Uani 1 1 d . . .
H12A H 0.3604 0.2427 0.9812 0.054 Uiso 1 1 calc R . .
C13 C 0.3307(3) 0.2530(2) 0.8446(4) 0.0676(14) Uani 1 1 d . . .
H13A H 0.3135 0.2894 0.8420 0.101 Uiso 1 1 calc R . .
H13B H 0.2965 0.2264 0.8292 0.101 Uiso 1 1 calc R . .
H13C H 0.3493 0.2503 0.8013 0.101 Uiso 1 1 calc R . .
C14 C 0.4327(2) 0.28544(18) 0.9722(3) 0.0518(11) Uani 1 1 d . . .
H14A H 0.4129 0.3209 0.9676 0.078 Uiso 1 1 calc R . .
H14B H 0.4559 0.2849 0.9344 0.078 Uiso 1 1 calc R . .
H14C H 0.4624 0.2784 1.0355 0.078 Uiso 1 1 calc R . .
C15 C 0.4495(2) 0.1669(2) 1.0417(3) 0.0536(11) Uani 1 1 d . . .
H15A H 0.4870 0.1914 1.0702 0.064 Uiso 1 1 calc R . .
C16 C 0.4733(3) 0.1098(2) 1.0409(4) 0.0674(14) Uani 1 1 d . . .
H16A H 0.4994 0.0980 1.1033 0.101 Uiso 1 1 calc R . .
H16B H 0.4990 0.1093 1.0067 0.101 Uiso 1 1 calc R . .
H16C H 0.4370 0.0854 1.0121 0.101 Uiso 1 1 calc R . .
C17 C 0.4117(4) 0.1690(3) 1.0974(4) 0.0796(18) Uani 1 1 d . . .
H17A H 0.3966 0.2059 1.0975 0.119 Uiso 1 1 calc R . .
H17B H 0.4388 0.1578 1.1599 0.119 Uiso 1 1 calc R . .
H17C H 0.3751 0.1445 1.0709 0.119 Uiso 1 1 calc R . .
C18 C 0.14425(18) 0.05736(16) 0.7578(3) 0.0396(9) Uani 1 1 d . . .
C19 C 0.12928(19) 0.00236(17) 0.7442(3) 0.0431(9) Uani 1 1 d . . .
C20 C 0.0983(2) -0.0205(2) 0.7922(3) 0.0574(12) Uani 1 1 d . . .
H20A H 0.0874 -0.0577 0.7844 0.069 Uiso 1 1 calc R . .
C21 C 0.0834(3) 0.0097(3) 0.8505(4) 0.0724(16) Uani 1 1 d . . .
H21A H 0.0613 -0.0064 0.8814 0.087 Uiso 1 1 calc R . .
C22 C 0.1003(3) 0.0633(3) 0.8643(5) 0.0787(18) Uani 1 1 d . . .
H22A H 0.0898 0.0838 0.9051 0.094 Uiso 1 1 calc R . .
C23 C 0.1322(3) 0.0880(2) 0.8199(4) 0.0625(14) Uani 1 1 d . . .
C24 C 0.1434(2) -0.03223(17) 0.6793(3) 0.0506(11) Uani 1 1 d . . .
H24A H 0.1707 -0.0106 0.6582 0.061 Uiso 1 1 calc R . .
C25 C 0.0826(3) -0.0473(2) 0.5959(4) 0.0715(15) Uani 1 1 d . . .
H25A H 0.0593 -0.0143 0.5672 0.107 Uiso 1 1 calc R . .
H25B H 0.0560 -0.0701 0.6144 0.107 Uiso 1 1 calc R . .
H25C H 0.0936 -0.0670 0.5527 0.107 Uiso 1 1 calc R . .
C26 C 0.1803(3) -0.0832(2) 0.7251(4) 0.0670(14) Uani 1 1 d . . .
H26A H 0.2196 -0.0731 0.7777 0.101 Uiso 1 1 calc R . .
H26B H 0.1907 -0.1036 0.6819 0.101 Uiso 1 1 calc R . .
H26C H 0.1542 -0.1057 0.7452 0.101 Uiso 1 1 calc R . .
C27 C 0.1511(4) 0.1469(2) 0.8386(6) 0.099(3) Uani 1 1 d . . .
H27A H 0.1760 0.1565 0.8038 0.118 Uiso 1 1 calc R . .
C28 C 0.0891(6) 0.1815(3) 0.7998(8) 0.141(5) Uani 1 1 d . . .
H28A H 0.1002 0.2198 0.8116 0.211 Uiso 1 1 calc R . .
H28B H 0.0621 0.1709 0.8293 0.211 Uiso 1 1 calc R . .
H28C H 0.0661 0.1756 0.7343 0.211 Uiso 1 1 calc R . .
C29 C 0.1920(5) 0.1582(3) 0.9360(7) 0.122(4) Uani 1 1 d . . .
H29A H 0.2304 0.1358 0.9569 0.183 Uiso 1 1 calc R . .
H29B H 0.1685 0.1497 0.9716 0.183 Uiso 1 1 calc R . .
H29C H 0.2040 0.1964 0.9436 0.183 Uiso 1 1 calc R . .
C30 C 0.3266(3) -0.0230(2) 0.7601(5) 0.0717(16) Uani 1 1 d . . .
C31 C 0.3464(4) -0.0780(2) 0.7476(8) 0.111(3) Uani 1 1 d . . .
P1 P 0.14500(6) 0.27758(4) 0.64029(9) 0.0473(3) Uani 1 1 d . . .
P2 P 0.5000 0.32295(5) 0.7500 0.0350(3) Uani 1 2 d S . .
P3 P 0.5000 0.00588(8) 0.7500 0.0826(8) Uani 1 2 d S . .
F1 F 0.1197(4) 0.29958(19) 0.7053(4) 0.156(3) Uani 1 1 d . . .
F2 F 0.1086(2) 0.32508(16) 0.5732(3) 0.1031(14) Uani 1 1 d . . .
F3 F 0.1694(4) 0.25609(16) 0.5702(5) 0.160(3) Uani 1 1 d . . .
F4 F 0.1794(2) 0.22789(16) 0.7009(3) 0.1014(13) Uani 1 1 d . . .
F5 F 0.20468(19) 0.31548(18) 0.6779(4) 0.1171(17) Uani 1 1 d . . .
F6 F 0.0860(2) 0.23963(18) 0.5995(4) 0.1248(18) Uani 1 1 d . . .
F7 F 0.48732(14) 0.36871(12) 0.67525(19) 0.0642(8) Uani 1 1 d . . .
F8 F 0.48729(15) 0.27812(12) 0.6746(2) 0.0665(8) Uani 1 1 d . . .
F9 F 0.42636(12) 0.32317(12) 0.7275(2) 0.0596(7) Uani 1 1 d . . .
F10 F 0.4519(4) -0.0393(2) 0.6957(6) 0.187(4) Uani 1 1 d . . .
F11 F 0.4521(2) 0.0512(2) 0.6953(3) 0.1128(17) Uani 1 1 d . . .
F12 F 0.4729(2) 0.00576(15) 0.8249(4) 0.1092(16) Uani 1 1 d . . .
C1S C 0.3250(7) 0.0024(5) 0.5104(8) 0.152(5) Uani 1 1 d . . .
H1SA H 0.3228 -0.0281 0.4699 0.182 Uiso 1 1 calc R . .
H1SB H 0.3595 -0.0056 0.5711 0.182 Uiso 1 1 calc R . .
Cl1S Cl 0.34380(17) 0.06076(11) 0.46894(18) 0.1477(12) Uani 1 1 d . . .
Cl2S Cl 0.25423(17) 0.00618(14) 0.5190(3) 0.1810(16) Uani 1 1 d . . .
H4N H 0.379(3) 0.165(2) 0.923(4) 0.051(14) Uiso 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N5 104.99(17) . . ?
O1 Fe1 N2 142.62(13) . . ?
N5 Fe1 N2 110.90(16) . . ?
O1 Fe1 N3 93.72(11) . . ?
N5 Fe1 N3 93.87(13) . . ?
N2 Fe1 N3 74.12(11) . . ?
O1 Fe1 N1 110.28(12) . . ?
N5 Fe1 N1 98.60(14) . . ?
N2 Fe1 N1 74.72(11) . . ?
N3 Fe1 N1 148.80(12) . . ?
C2 N1 C18 120.4(3) . . ?
C2 N1 Fe1 115.9(2) . . ?
C18 N1 Fe1 123.4(2) . . ?
C7 N2 C3 120.4(3) . . ?
C7 N2 Fe1 120.0(2) . . ?
C3 N2 Fe1 119.4(2) . . ?
C8 N3 C10 120.8(3) . . ?
C8 N3 Fe1 116.9(2) . . ?
C10 N3 Fe1 122.1(2) . . ?
C11 N4 C12 111.7(3) . . ?
C11 N4 C15 112.0(3) . . ?
C12 N4 C15 113.4(3) . . ?
C11 N4 H4N 105(4) . . ?
C12 N4 H4N 107(4) . . ?
C15 N4 H4N 107(4) . . ?
C30 N5 Fe1 172.5(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 126.9(4) . . ?
N1 C2 C3 116.1(3) . . ?
C1 C2 C3 117.0(4) . . ?
N2 C3 C4 121.0(3) . . ?
N2 C3 C2 113.4(3) . . ?
C4 C3 C2 125.7(3) . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
N2 C7 C6 121.5(3) . . ?
N2 C7 C8 113.4(3) . . ?
C6 C7 C8 125.1(3) . . ?
N3 C8 C9 127.4(4) . . ?
N3 C8 C7 115.3(3) . . ?
C9 C8 C7 117.3(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 112.3(3) . . ?
N3 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N3 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N4 C11 C10 113.9(3) . . ?
N4 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
N4 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C14 112.4(4) . . ?
C13 C12 N4 110.1(4) . . ?
C14 C12 N4 112.4(3) . . ?
C13 C12 H12A 107.2 . . ?
C14 C12 H12A 107.2 . . ?
N4 C12 H12A 107.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 110.3(4) . . ?
C17 C15 N4 110.7(4) . . ?
C16 C15 N4 110.0(4) . . ?
C17 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
N4 C15 H15A 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 122.1(4) . . ?
C23 C18 N1 118.9(4) . . ?
C19 C18 N1 119.0(4) . . ?
C20 C19 C18 117.3(4) . . ?
C20 C19 C24 119.3(4) . . ?
C18 C19 C24 123.3(4) . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C23 121.3(5) . . ?
C21 C22 H22A 119.4 . . ?
C23 C22 H22A 119.4 . . ?
C22 C23 C18 117.8(5) . . ?
C22 C23 C27 119.6(5) . . ?
C18 C23 C27 122.7(4) . . ?
C19 C24 C26 111.9(4) . . ?
C19 C24 C25 111.4(4) . . ?
C26 C24 C25 110.1(4) . . ?
C19 C24 H24A 107.8 . . ?
C26 C24 H24A 107.8 . . ?
C25 C24 H24A 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C23 113.1(7) . . ?
C29 C27 C28 112.5(6) . . ?
C23 C27 C28 108.0(7) . . ?
C29 C27 H27A 107.6 . . ?
C23 C27 H27A 107.6 . . ?
C28 C27 H27A 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C31 177.8(8) . . ?
F1 P1 F6 88.6(4) . . ?
F1 P1 F4 95.0(3) . . ?
F6 P1 F4 84.9(3) . . ?
F1 P1 F5 93.4(4) . . ?
F6 P1 F5 177.9(3) . . ?
F4 P1 F5 95.6(2) . . ?
F1 P1 F3 177.9(4) . . ?
F6 P1 F3 90.9(4) . . ?
F4 P1 F3 87.0(3) . . ?
F5 P1 F3 87.1(3) . . ?
F1 P1 F2 87.9(3) . . ?
F6 P1 F2 92.4(3) . . ?
F4 P1 F2 176.0(3) . . ?
F5 P1 F2 86.9(2) . . ?
F3 P1 F2 90.1(3) . . ?
F8 P2 F8 91.3(3) . 2_656 ?
F8 P2 F9 90.11(16) . 2_656 ?
F8 P2 F9 90.17(15) 2_656 2_656 ?
F8 P2 F9 90.17(15) . . ?
F8 P2 F9 90.11(16) 2_656 . ?
F9 P2 F9 179.6(2) 2_656 . ?
F8 P2 F7 89.52(17) . . ?
F8 P2 F7 179.16(18) 2_656 . ?
F9 P2 F7 89.90(16) 2_656 . ?
F9 P2 F7 89.82(16) . . ?
F8 P2 F7 179.16(18) . 2_656 ?
F8 P2 F7 89.52(17) 2_656 2_656 ?
F9 P2 F7 89.82(16) 2_656 2_656 ?
F9 P2 F7 89.90(16) . 2_656 ?
F7 P2 F7 89.6(2) . 2_656 ?
F10 P3 F10 88.4(7) . 2_656 ?
F10 P3 F11 179.7(3) . 2_656 ?
F10 P3 F11 91.7(4) 2_656 2_656 ?
F10 P3 F11 91.7(4) . . ?
F10 P3 F11 179.7(3) 2_656 . ?
F11 P3 F11 88.2(4) 2_656 . ?
F10 P3 F12 89.3(3) . 2_656 ?
F10 P3 F12 90.5(3) 2_656 2_656 ?
F11 P3 F12 91.0(3) 2_656 2_656 ?
F11 P3 F12 89.2(2) . 2_656 ?
F10 P3 F12 90.5(3) . . ?
F10 P3 F12 89.3(3) 2_656 . ?
F11 P3 F12 89.2(2) 2_656 . ?
F11 P3 F12 91.0(3) . . ?
F12 P3 F12 179.8(3) 2_656 . ?
Cl2S C1S Cl1S 113.6(6) . . ?
Cl2S C1S H1SA 108.8 . . ?
Cl1S C1S H1SA 108.8 . . ?
Cl2S C1S H1SB 108.8 . . ?
Cl1S C1S H1SB 108.8 . . ?
H1SA C1S H1SB 107.7 . . ?
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 O1 1.883(3) . ?
Fe1 N5 2.063(4) . ?
Fe1 N2 2.076(3) . ?
Fe1 N3 2.202(3) . ?
Fe1 N1 2.207(3) . ?
N1 C2 1.276(5) . ?
N1 C18 1.452(5) . ?
N2 C7 1.337(5) . ?
N2 C3 1.345(5) . ?
N3 C8 1.276(5) . ?
N3 C10 1.475(5) . ?
N4 C11 1.508(5) . ?
N4 C12 1.520(5) . ?
N4 C15 1.527(5) . ?
N4 H4N 0.80(5) . ?
N5 C30 1.151(7) . ?
C1 C2 1.495(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.500(5) . ?
C3 C4 1.371(6) . ?
C4 C5 1.395(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.368(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.504(5) . ?
C8 C9 1.500(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.522(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.515(7) . ?
C12 C14 1.519(6) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.518(8) . ?
C15 C16 1.521(8) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.389(7) . ?
C18 C19 1.400(6) . ?
C19 C20 1.395(6) . ?
C19 C24 1.507(6) . ?
C20 C21 1.369(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.374(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(7) . ?
C22 H22A 0.9500 . ?
C23 C27 1.516(8) . ?
C24 C26 1.529(7) . ?
C24 C25 1.529(7) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.486(13) . ?
C27 C28 1.561(14) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.480(8) . ?
P1 F1 1.522(4) . ?
P1 F6 1.558(4) . ?
P1 F4 1.565(4) . ?
P1 F5 1.567(4) . ?
P1 F3 1.575(4) . ?
P1 F2 1.581(4) . ?
P2 F8 1.589(3) . ?
P2 F8 1.589(3) 2_656 ?
P2 F9 1.594(2) 2_656 ?
P2 F9 1.594(2) . ?
P2 F7 1.597(3) . ?
P2 F7 1.597(3) 2_656 ?
P3 F10 1.560(5) . ?
P3 F10 1.560(5) 2_656 ?
P3 F11 1.563(4) 2_656 ?
P3 F11 1.563(4) . ?
P3 F12 1.602(4) 2_656 ?
P3 F12 1.602(4) . ?
C1S Cl2S 1.719(13) . ?
C1S Cl1S 1.732(13) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4N O1 0.80(5) 1.90(6) 2.695(4) 171(5) .
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
O1 Fe1 N1 C2 137.9(3) . . . . ?
N5 Fe1 N1 C2 -112.6(3) . . . . ?
N2 Fe1 N1 C2 -3.1(3) . . . . ?
N3 Fe1 N1 C2 -0.2(4) . . . . ?
O1 Fe1 N1 C18 -36.6(3) . . . . ?
N5 Fe1 N1 C18 73.0(3) . . . . ?
N2 Fe1 N1 C18 -177.6(3) . . . . ?
N3 Fe1 N1 C18 -174.6(3) . . . . ?
O1 Fe1 N2 C7 79.4(3) . . . . ?
N5 Fe1 N2 C7 -83.5(3) . . . . ?
N3 Fe1 N2 C7 4.6(2) . . . . ?
N1 Fe1 N2 C7 -177.1(3) . . . . ?
O1 Fe1 N2 C3 -105.3(3) . . . . ?
N5 Fe1 N2 C3 91.8(3) . . . . ?
N3 Fe1 N2 C3 179.9(3) . . . . ?
N1 Fe1 N2 C3 -1.7(2) . . . . ?
O1 Fe1 N3 C8 -148.3(3) . . . . ?
N5 Fe1 N3 C8 106.4(3) . . . . ?
N2 Fe1 N3 C8 -4.2(3) . . . . ?
N1 Fe1 N3 C8 -7.2(4) . . . . ?
O1 Fe1 N3 C10 37.1(3) . . . . ?
N5 Fe1 N3 C10 -68.2(3) . . . . ?
N2 Fe1 N3 C10 -178.9(3) . . . . ?
N1 Fe1 N3 C10 178.1(2) . . . . ?
O1 Fe1 N5 C30 -147(3) . . . . ?
N2 Fe1 N5 C30 22(3) . . . . ?
N3 Fe1 N5 C30 -52(3) . . . . ?
N1 Fe1 N5 C30 99(3) . . . . ?
C18 N1 C2 C1 1.7(6) . . . . ?
Fe1 N1 C2 C1 -172.9(3) . . . . ?
C18 N1 C2 C3 -178.4(3) . . . . ?
Fe1 N1 C2 C3 7.0(4) . . . . ?
C7 N2 C3 C4 1.2(5) . . . . ?
Fe1 N2 C3 C4 -174.1(3) . . . . ?
C7 N2 C3 C2 -179.1(3) . . . . ?
Fe1 N2 C3 C2 5.6(4) . . . . ?
N1 C2 C3 N2 -8.3(5) . . . . ?
C1 C2 C3 N2 171.6(3) . . . . ?
N1 C2 C3 C4 171.4(4) . . . . ?
C1 C2 C3 C4 -8.7(6) . . . . ?
N2 C3 C4 C5 0.1(6) . . . . ?
C2 C3 C4 C5 -179.6(4) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C4 C5 C6 C7 1.5(7) . . . . ?
C3 N2 C7 C6 -1.1(5) . . . . ?
Fe1 N2 C7 C6 174.1(3) . . . . ?
C3 N2 C7 C8 -179.6(3) . . . . ?
Fe1 N2 C7 C8 -4.3(4) . . . . ?
C5 C6 C7 N2 -0.2(6) . . . . ?
C5 C6 C7 C8 178.1(4) . . . . ?
C10 N3 C8 C9 -2.6(6) . . . . ?
Fe1 N3 C8 C9 -177.3(3) . . . . ?
C10 N3 C8 C7 178.1(3) . . . . ?
Fe1 N3 C8 C7 3.4(4) . . . . ?
N2 C7 C8 N3 0.4(4) . . . . ?
C6 C7 C8 N3 -178.0(4) . . . . ?
N2 C7 C8 C9 -179.0(3) . . . . ?
C6 C7 C8 C9 2.6(5) . . . . ?
C8 N3 C10 C11 90.9(4) . . . . ?
Fe1 N3 C10 C11 -94.7(3) . . . . ?
C12 N4 C11 C10 -132.5(3) . . . . ?
C15 N4 C11 C10 99.1(4) . . . . ?
N3 C10 C11 N4 70.3(4) . . . . ?
C11 N4 C12 C13 65.1(5) . . . . ?
C15 N4 C12 C13 -167.2(4) . . . . ?
C11 N4 C12 C14 -61.1(4) . . . . ?
C15 N4 C12 C14 66.6(5) . . . . ?
C11 N4 C15 C17 -176.2(4) . . . . ?
C12 N4 C15 C17 56.3(5) . . . . ?
C11 N4 C15 C16 -54.1(5) . . . . ?
C12 N4 C15 C16 178.4(4) . . . . ?
C2 N1 C18 C23 -95.9(5) . . . . ?
Fe1 N1 C18 C23 78.3(5) . . . . ?
C2 N1 C18 C19 86.6(5) . . . . ?
Fe1 N1 C18 C19 -99.2(4) . . . . ?
C23 C18 C19 C20 3.4(7) . . . . ?
N1 C18 C19 C20 -179.2(4) . . . . ?
C23 C18 C19 C24 -178.2(5) . . . . ?
N1 C18 C19 C24 -0.8(6) . . . . ?
C18 C19 C20 C21 -0.2(8) . . . . ?
C24 C19 C20 C21 -178.7(5) . . . . ?
C19 C20 C21 C22 -1.6(10) . . . . ?
C20 C21 C22 C23 0.3(11) . . . . ?
C21 C22 C23 C18 2.7(11) . . . . ?
C21 C22 C23 C27 -178.8(7) . . . . ?
C19 C18 C23 C22 -4.6(9) . . . . ?
N1 C18 C23 C22 177.9(5) . . . . ?
C19 C18 C23 C27 176.9(6) . . . . ?
N1 C18 C23 C27 -0.5(9) . . . . ?
C20 C19 C24 C26 -54.1(6) . . . . ?
C18 C19 C24 C26 127.6(5) . . . . ?
C20 C19 C24 C25 69.7(6) . . . . ?
C18 C19 C24 C25 -108.7(5) . . . . ?
C22 C23 C27 C29 57.4(9) . . . . ?
C18 C23 C27 C29 -124.2(6) . . . . ?
C22 C23 C27 C28 -67.8(9) . . . . ?
C18 C23 C27 C28 110.6(7) . . . . ?
Fe1 N5 C30 C31 -87(19) . . . . ?
