#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/41/2224123.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_2224123
loop_
_publ_author_name
'Ferrell, Grant R.'
'Moore, Curtis'
'Rheingold, Arnold L.'
'Daley, Christopher J. A.'
_publ_section_title
;catena-Poly[[[bis(N,N-dimethylformamide)iron(II)]-{μ-2,2'-bis(diphenylphosphinoyl)-N,N'-[(1R,2R)-cyclohexane-1,2-diyl]dibenzamide}]
 bis(perchlorate) N,N-dimethylformamide disolvate]
;
_journal_coeditor_code           BR2120
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1512
_journal_page_last               m1513
_journal_paper_doi               10.1107/S1600536809045188
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Fe (C44 H40 N2 O4 P2) (C3 H7 N O)2], (Cl O4)2, 2C3 H7 N O'
_chemical_formula_moiety
'C50 H54 Fe N4 O6 P2 +2, 2(Cl O4 -), 2(C3 H7 N O)'
_chemical_formula_sum            'C56 H68 Cl2 Fe N6 O16 P2'
_chemical_formula_weight         1269.85
_chemical_name_systematic
;
catena-Poly[[[bis(N,N-dimethylformamide)iron(II)]-
{μ-2,2'-bis(diphenylphosphinoyl)-N,N'-[(1R,2R)-
cyclohexane-1,2-diyl]dibenzamide}] bis(perchlorate)
N,N-dimethylformamide disolvate]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9725(4)
_cell_length_b                   15.4417(6)
_cell_length_c                   36.2173(14)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.17
_cell_volume                     6136.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORETP-3 (Farrugia, 1997)'
_computing_publication_material  'pubCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            41558
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.8946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.677
_refine_ls_abs_structure_details 'Flack (1983), 5499 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         12467
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0691
_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)+(0.1202P)²+2.5012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1968
_reflns_number_gt                9643
_reflns_number_total             12467
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2120.cif
_cod_data_source_block           I
_cod_database_code               2224123
_cod_database_fobs_code          2224123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3022(4) 0.4030(3) 0.86152(14) 0.0348(12) Uani d . 1 . .
C C2 0.3236(5) 0.4777(4) 0.83557(16) 0.0398(12) Uani d . 1 . .
C C3 0.2628(6) 0.5532(4) 0.84174(19) 0.0558(17) Uani d . 1 . .
H H3 0.2019 0.5557 0.8603 0.067 Uiso calc R 1 . .
C C4 0.2895(7) 0.6270(4) 0.8209(2) 0.071(2) Uani d . 1 . .
H H4 0.2496 0.6803 0.8260 0.085 Uiso calc R 1 . .
C C5 0.3751(7) 0.6214(5) 0.7927(2) 0.067(2) Uani d . 1 . .
H H5 0.3927 0.6709 0.7780 0.080 Uiso calc R 1 . .
C C6 0.4335(6) 0.5457(4) 0.78609(18) 0.0535(16) Uani d . 1 . .
H H6 0.4913 0.5426 0.7666 0.064 Uiso calc R 1 . .
C C7 0.4099(5) 0.4708(4) 0.80771(14) 0.0398(12) Uani d . 1 . .
C C8 0.1502(4) 0.3087(3) 0.89115(13) 0.0311(11) Uani d . 1 . .
H H8 0.1944 0.3167 0.9151 0.037 Uiso calc R 1 . .
C C9 0.0127(4) 0.3125(3) 0.89886(13) 0.0292(10) Uani d . 1 . .
H H9 -0.0317 0.3013 0.8752 0.035 Uiso calc R 1 . .
C C10 -0.0212(5) 0.2422(3) 0.92629(15) 0.0359(12) Uani d . 1 . .
H H10A 0.0203 0.2536 0.9501 0.043 Uiso calc R 1 . .
H H10B -0.1102 0.2439 0.9307 0.043 Uiso calc R 1 . .
C C11 0.0139(5) 0.1532(3) 0.91265(16) 0.0383(12) Uani d . 1 . .
H H11A -0.0357 0.1387 0.8907 0.046 Uiso calc R 1 . .
H H11B -0.0044 0.1100 0.9321 0.046 Uiso calc R 1 . .
C C12 0.1476(5) 0.1480(4) 0.90273(16) 0.0384(12) Uani d . 1 . .
H H12A 0.1651 0.0911 0.8913 0.046 Uiso calc R 1 . .
H H12B 0.1974 0.1531 0.9254 0.046 Uiso calc R 1 . .
C C13 0.1821(5) 0.2198(3) 0.87601(15) 0.0372(12) Uani d . 1 . .
H H13A 0.1388 0.2107 0.8523 0.045 Uiso calc R 1 . .
H H13B 0.2707 0.2171 0.8710 0.045 Uiso calc R 1 . .
C C14 0.8661(4) 0.4277(3) 0.90926(13) 0.0271(10) Uani d . 1 . .
C C15 0.8451(4) 0.5177(3) 0.92230(13) 0.0275(10) Uani d . 1 . .
C C16 0.9171(5) 0.5839(3) 0.90780(15) 0.0385(12) Uani d . 1 . .
H H16 0.9811 0.5697 0.8912 0.046 Uiso calc R 1 . .
C C17 0.8976(5) 0.6692(4) 0.91698(17) 0.0425(13) Uani d . 1 . .
H H17 0.9486 0.7132 0.9071 0.051 Uiso calc R 1 . .
C C18 0.8029(5) 0.6908(3) 0.94073(17) 0.0420(13) Uani d . 1 . .
H H18 0.7885 0.7497 0.9469 0.050 Uiso calc R 1 . .
C C19 0.7292(4) 0.6265(3) 0.95554(15) 0.0348(11) Uani d . 1 . .
H H19 0.6645 0.6418 0.9717 0.042 Uiso calc R 1 . .
C C20 0.7491(4) 0.5390(3) 0.94691(13) 0.0272(10) Uani d . 1 . .
C C21 0.3980(5) 0.2834(4) 0.79526(14) 0.0370(12) Uani d . 1 . .
C C22 0.2800(6) 0.2909(5) 0.78274(17) 0.0523(16) Uani d . 1 . .
H H22 0.2456 0.3466 0.7788 0.063 Uiso calc R 1 . .
C C23 0.2120(7) 0.2179(6) 0.77596(19) 0.067(2) Uani d . 1 . .
H H23 0.1305 0.2235 0.7675 0.080 Uiso calc R 1 . .
C C24 0.2604(7) 0.1373(5) 0.78130(18) 0.063(2) Uani d . 1 . .
H H24 0.2135 0.0870 0.7761 0.076 Uiso calc R 1 . .
C C25 0.3760(7) 0.1300(5) 0.79404(17) 0.0575(17) Uani d . 1 . .
H H25 0.4091 0.0740 0.7981 0.069 Uiso calc R 1 . .
C C26 0.4467(6) 0.2018(4) 0.80121(17) 0.0484(15) Uani d . 1 . .
H H26 0.5277 0.1954 0.8101 0.058 Uiso calc R 1 . .
C C27 0.5632(6) 0.3843(4) 0.75390(17) 0.0515(15) Uani d . 1 . .
C C28 0.4870(8) 0.3819(5) 0.72211(17) 0.0629(18) Uani d . 1 . .
H H28 0.4009 0.3799 0.7247 0.075 Uiso calc R 1 . .
C C29 0.5387(10) 0.3824(5) 0.6877(2) 0.078(2) Uani d . 1 . .
H H29 0.4870 0.3819 0.6667 0.094 Uiso calc R 1 . .
C C30 0.6579(10) 0.3836(6) 0.6828(2) 0.082(2) Uani d . 1 . .
H H30 0.6903 0.3834 0.6585 0.098 Uiso calc R 1 . .
C C31 0.7384(9) 0.3851(8) 0.7137(2) 0.100(3) Uani d . 1 . .
H H31 0.8242 0.3846 0.7103 0.120 Uiso calc R 1 . .
C C32 0.6868(7) 0.3874(6) 0.74988(19) 0.076(2) Uani d . 1 . .
H H32 0.7380 0.3909 0.7710 0.091 Uiso calc R 1 . .
C C33 0.5714(4) 0.5073(3) 1.00510(13) 0.0284(10) Uani d . 1 . .
C C34 0.4438(5) 0.5076(3) 1.00321(15) 0.0362(12) Uani d . 1 . .
H H34 0.4013 0.4818 0.9832 0.043 Uiso calc R 1 . .
C C35 0.3810(5) 0.5486(4) 1.03304(17) 0.0453(14) Uani d . 1 . .
H H35 0.2945 0.5516 1.0328 0.054 Uiso calc R 1 . .
C C36 0.4436(6) 0.5833(4) 1.06169(17) 0.0468(15) Uani d . 1 . .
H H36 0.4003 0.6091 1.0816 0.056 Uiso calc R 1 . .
C C37 0.5691(6) 0.5815(3) 1.06238(16) 0.0445(14) Uani d . 1 . .
H H37 0.6114 0.6061 1.0827 0.053 Uiso calc R 1 . .
C C38 0.6335(5) 0.5446(3) 1.03398(15) 0.0367(11) Uani d . 1 . .
H H38 0.7200 0.5448 1.0343 0.044 Uiso calc R 1 . .
C C39 0.7466(4) 0.3751(3) 0.98693(12) 0.0250(9) Uani d . 1 . .
C C40 0.7016(4) 0.2908(3) 0.98801(13) 0.0273(10) Uani d . 1 . .
H H40 0.6276 0.2771 0.9757 0.033 Uiso calc R 1 . .
C C41 0.7653(4) 0.2262(3) 1.00714(14) 0.0301(10) Uani d . 1 . .
H H41 0.7345 0.1687 1.0079 0.036 Uiso calc R 1 . .
C C42 0.8727(4) 0.2465(3) 1.02483(14) 0.0321(11) Uani d . 1 . .
H H42 0.9151 0.2034 1.0384 0.039 Uiso calc R 1 . .
C C43 0.9184(4) 0.3294(3) 1.02275(13) 0.0330(11) Uani d . 1 . .
H H43 0.9939 0.3420 1.0344 0.040 Uiso calc R 1 . .
C C44 0.8582(4) 0.3948(3) 1.00422(13) 0.0290(10) Uani d . 1 . .
H H44 0.8912 0.4516 1.0032 0.035 Uiso calc R 1 . .
C C1S 0.6579(7) 0.5532(4) 0.85218(17) 0.0546(16) Uani d . 1 . .
H H1S 0.7135 0.5172 0.8392 0.066 Uiso calc R 1 . .
C C2S 0.5853(9) 0.6966(4) 0.8653(2) 0.075(2) Uani d . 1 . .
H H2S1 0.5209 0.7172 0.8487 0.112 Uiso calc R 1 . .
H H2S2 0.6338 0.7460 0.8738 0.112 Uiso calc R 1 . .
H H2S3 0.5484 0.6674 0.8866 0.112 Uiso calc R 1 . .
C C3S 0.7590(17) 0.6723(8) 0.8206(3) 0.162(7) Uani d . 1 . .
H H3S1 0.8205 0.6275 0.8161 0.244 Uiso calc R 1 . .
H H3S2 0.7977 0.7227 0.8321 0.244 Uiso calc R 1 . .
H H3S3 0.7219 0.6895 0.7971 0.244 Uiso calc R 1 . .
C C4S 0.5363(6) 0.1985(6) 0.89094(18) 0.0617(19) Uani d . 1 . .
H H4S 0.4583 0.2126 0.8813 0.074 Uiso calc R 1 . .
C C5S 0.4706(8) 0.0542(6) 0.8859(3) 0.087(3) Uani d . 1 . .
H H5S1 0.4443 0.0230 0.9081 0.130 Uiso calc R 1 . .
H H5S2 0.5028 0.0130 0.8679 0.130 Uiso calc R 1 . .
H H5S3 0.4009 0.0850 0.8753 0.130 Uiso calc R 1 . .
C C6S 0.6682(7) 0.0843(5) 0.9135(2) 0.076(2) Uani d . 1 . .
H H6S1 0.7145 0.1340 0.9227 0.114 Uiso calc R 1 . .
H H6S2 0.7185 0.0516 0.8960 0.114 Uiso calc R 1 . .
H H6S3 0.6454 0.0468 0.9342 0.114 Uiso calc R 1 . .
C C7S 0.7337(14) 0.0738(12) 0.7958(4) 0.073(4) Uani d P 0.50 . .
H H7S 0.7310 0.0400 0.7738 0.087 Uiso calc PR 0.50 . .
C C8S 0.8177(13) 0.2045(12) 0.8203(6) 0.088(6) Uani d P 0.50 . .
H H8S1 0.8742 0.1824 0.8390 0.132 Uiso calc PR 0.50 . .
H H8S2 0.7387 0.2167 0.8318 0.132 Uiso calc PR 0.50 . .
H H8S3 0.8506 0.2578 0.8095 0.132 Uiso calc PR 0.50 . .
C C9S 0.8683(14) 0.1656(15) 0.7617(5) 0.090(6) Uani d P 0.50 . .
H H9S1 0.8114 0.1825 0.7421 0.136 Uiso calc PR 0.50 . .
H H9S2 0.9158 0.1153 0.7536 0.136 Uiso calc PR 0.50 . .
H H9S3 0.9234 0.2139 0.7670 0.136 Uiso calc PR 0.50 . .
C C10S -0.0132(11) 0.3143(10) 0.6572(3) 0.072(4) Uani d PDU 0.50 . .
H H10S 0.0234 0.2620 0.6654 0.087 Uiso calc PR 0.50 . .
C C11S 0.0111(14) 0.4612(9) 0.6631(3) 0.073(5) Uani d PDU 0.50 . .
H H11C -0.0497 0.4605 0.6433 0.110 Uiso calc PR 0.50 . .
H H11D 0.0820 0.4952 0.6553 0.110 Uiso calc PR 0.50 . .
H H11E -0.0245 0.4874 0.6853 0.110 Uiso calc PR 0.50 . .
C C12S 0.1468(17) 0.3777(13) 0.6934(5) 0.211(17) Uani d PDU 0.50 . .
H H12C 0.1209 0.3913 0.7187 0.317 Uiso calc PR 0.50 . .
H H12D 0.2027 0.4227 0.6846 0.317 Uiso calc PR 0.50 . .
H H12E 0.1883 0.3215 0.6931 0.317 Uiso calc PR 0.50 . .
C C13S 0.1600(6) 0.5598(4) 0.96013(19) 0.0507(15) Uani d . 1 . .
H H13S 0.0938 0.5719 0.9763 0.061 Uiso calc R 1 . .
C C14S 0.2130(8) 0.7101(4) 0.9664(2) 0.0675(19) Uani d . 1 . .
H H14A 0.1344 0.7110 0.9793 0.101 Uiso calc R 1 . .
H H14B 0.2118 0.7522 0.9462 0.101 Uiso calc R 1 . .
H H14C 0.2781 0.7251 0.9838 0.101 Uiso calc R 1 . .
C C15S 0.3432(7) 0.6118(5) 0.92843(18) 0.0641(18) Uani d . 1 . .
H H15A 0.3502 0.5508 0.9214 0.096 Uiso calc R 1 . .
H H15B 0.4160 0.6292 0.9423 0.096 Uiso calc R 1 . .
H H15C 0.3359 0.6476 0.9062 0.096 Uiso calc R 1 . .
Cl Cl1 0.50260(15) 0.85461(10) 0.94046(5) 0.0593(4) Uani d U 1 . .
Cl Cl2 0.9939(3) 0.4579(3) 0.78860(11) 0.0913(10) Uani d PDU 0.75 . .
Fe Fe1 0.58549(6) 0.38649(5) 0.885291(19) 0.02820(18) Uani d . 1 . .
N N1 0.1873(4) 0.3786(3) 0.86586(11) 0.0339(9) Uani d . 1 . .
H H1N 0.1305 0.4054 0.8531 0.041 Uiso calc R 1 . .
N N2 0.9789(3) 0.3981(3) 0.91209(11) 0.0281(8) Uani d . 1 . .
H H2N 1.0350 0.4311 0.9223 0.034 Uiso calc R 1 . .
Cl Cl2B 0.9774(11) 0.5106(10) 0.7963(4) 0.110(3) Uani d PDU 0.25 . .
N N1S 0.6622(7) 0.6372(4) 0.84593(15) 0.0696(18) Uani d . 1 . .
N N2S 0.5616(7) 0.1139(4) 0.89539(18) 0.0749(19) Uani d . 1 . .
N N3S 0.8031(10) 0.1444(9) 0.7934(3) 0.062(3) Uani d P 0.50 . .
N N4S 0.0485(10) 0.3745(7) 0.6712(2) 0.058(3) Uani d PDU 0.50 . .
N N5S 0.2350(5) 0.6237(3) 0.95160(14) 0.0476(12) Uani d . 1 . .
O O1 0.5973(3) 0.3611(3) 0.82730(10) 0.0453(9) Uani d . 1 . .
O O2 0.3882(3) 0.3688(3) 0.87832(10) 0.0365(8) Uani d . 1 . .
O O3 0.5607(3) 0.4197(2) 0.94070(9) 0.0315(8) Uani d . 1 . .
O O4 0.7818(3) 0.3839(2) 0.89566(9) 0.0336(8) Uani d . 1 . .
O O1A 0.4093(5) 0.8463(4) 0.91396(16) 0.0812(16) Uani d U 1 . .
O O2A 0.5138(5) 0.7759(3) 0.96162(16) 0.0766(15) Uani d U 1 . .
O O3A 0.4698(7) 0.9222(4) 0.96452(19) 0.105(2) Uani d U 1 . .
O O4A 0.6165(5) 0.8726(3) 0.9218(2) 0.095(2) Uani d U 1 . .
O O5A 0.9724(9) 0.3674(6) 0.7799(4) 0.139(4) Uani d PDU 0.75 . .
O O6A 0.9855(6) 0.4607(5) 0.82655(17) 0.112(2) Uani d U 1 . .
O O7A 0.9060(7) 0.5084(5) 0.7701(2) 0.117(2) Uani d U 1 . .
O O8A 1.1074(7) 0.4787(6) 0.7775(3) 0.130(2) Uani d DU 1 . .
O O9A 0.990(3) 0.5906(16) 0.8090(8) 0.111(9) Uani d PU 0.25 . .
O O1S 0.5875(3) 0.5186(2) 0.87352(9) 0.0377(8) Uani d . 1 . .
O O2S 0.6001(4) 0.2549(3) 0.89770(12) 0.0531(11) Uani d . 1 . .
O O3S 0.6748(11) 0.0458(9) 0.8204(3) 0.085(3) Uani d P 0.50 . .
O O4S -0.0973(11) 0.2932(8) 0.6382(3) 0.092(4) Uani d PDU 0.50 . .
O O5S 0.1713(4) 0.4836(3) 0.94803(15) 0.0652(13) Uani d . 1 . .
P P1 0.50025(13) 0.37469(10) 0.79961(4) 0.0402(3) Uani d . 1 . .
P P2 0.65128(10) 0.45737(8) 0.96670(3) 0.0258(3) Uani d . 1 . .
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 C1 N1 . . 122.9(5) ?
O2 C1 C2 . . 120.9(4) ?
N1 C1 C2 . . 116.1(5) ?
C3 C2 C7 . . 121.3(5) ?
C3 C2 C1 . . 118.5(5) ?
C7 C2 C1 . . 120.1(5) ?
C2 C3 C4 . . 120.5(6) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 119.2(7) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
C6 C5 C4 . . 120.2(6) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 C7 . . 121.3(6) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C2 C7 C6 . . 117.5(5) ?
C2 C7 P1 . . 123.7(4) ?
C6 C7 P1 . . 118.6(4) ?
N1 C8 C13 . . 112.0(4) ?
N1 C8 C9 . . 110.8(4) ?
C13 C8 C9 . . 109.1(4) ?
N1 C8 H8 . . 108.3 ?
C13 C8 H8 . . 108.3 ?
C9 C8 H8 . . 108.3 ?
N2 C9 C10 1_455 . 111.9(4) ?
N2 C9 C8 1_455 . 110.2(4) ?
C10 C9 C8 . . 109.4(4) ?
N2 C9 H9 1_455 . 108.4 ?
C10 C9 H9 . . 108.4 ?
C8 C9 H9 . . 108.4 ?
C11 C10 C9 . . 112.0(4) ?
C11 C10 H10A . . 109.2 ?
C9 C10 H10A . . 109.2 ?
C11 C10 H10B . . 109.2 ?
C9 C10 H10B . . 109.2 ?
H10A C10 H10B . . 107.9 ?
C10 C11 C12 . . 111.9(4) ?
C10 C11 H11A . . 109.2 ?
C12 C11 H11A . . 109.2 ?
C10 C11 H11B . . 109.2 ?
C12 C11 H11B . . 109.2 ?
H11A C11 H11B . . 107.9 ?
C11 C12 C13 . . 110.8(4) ?
C11 C12 H12A . . 109.5 ?
C13 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
C13 C12 H12B . . 109.5 ?
H12A C12 H12B . . 108.1 ?
C12 C13 C8 . . 111.8(4) ?
C12 C13 H13A . . 109.3 ?
C8 C13 H13A . . 109.3 ?
C12 C13 H13B . . 109.3 ?
C8 C13 H13B . . 109.3 ?
H13A C13 H13B . . 107.9 ?
O4 C14 N2 . . 122.5(5) ?
O4 C14 C15 . . 121.2(4) ?
N2 C14 C15 . . 116.3(4) ?
C16 C15 C20 . . 119.1(5) ?
C16 C15 C14 . . 118.5(4) ?
C20 C15 C14 . . 122.2(4) ?
C17 C16 C15 . . 121.5(5) ?
C17 C16 H16 . . 119.2 ?
C15 C16 H16 . . 119.2 ?
C16 C17 C18 . . 119.7(5) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
C19 C18 C17 . . 120.2(5) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C18 C19 C20 . . 120.8(5) ?
C18 C19 H19 . . 119.6 ?
C20 C19 H19 . . 119.6 ?
C19 C20 C15 . . 118.6(4) ?
C19 C20 P2 . . 119.4(3) ?
C15 C20 P2 . . 121.9(4) ?
C22 C21 C26 . . 119.4(6) ?
C22 C21 P1 . . 123.1(5) ?
C26 C21 P1 . . 117.1(4) ?
C23 C22 C21 . . 120.0(7) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C24 C23 C22 . . 120.7(7) ?
C24 C23 H23 . . 119.6 ?
C22 C23 H23 . . 119.6 ?
C25 C24 C23 . . 119.2(7) ?
C25 C24 H24 . . 120.4 ?
C23 C24 H24 . . 120.4 ?
C24 C25 C26 . . 121.6(7) ?
C24 C25 H25 . . 119.2 ?
C26 C25 H25 . . 119.2 ?
C25 C26 C21 . . 119.0(6) ?
C25 C26 H26 . . 120.5 ?
C21 C26 H26 . . 120.5 ?
C32 C27 C28 . . 119.9(6) ?
C32 C27 P1 . . 118.8(5) ?
C28 C27 P1 . . 121.1(5) ?
C29 C28 C27 . . 119.5(8) ?
C29 C28 H28 . . 120.3 ?
C27 C28 H28 . . 120.3 ?
C30 C29 C28 . . 122.3(9) ?
C30 C29 H29 . . 118.9 ?
C28 C29 H29 . . 118.9 ?
C29 C30 C31 . . 120.5(8) ?
C29 C30 H30 . . 119.7 ?
C31 C30 H30 . . 119.7 ?
C30 C31 C32 . . 118.4(8) ?
C30 C31 H31 . . 120.8 ?
C32 C31 H31 . . 120.8 ?
C27 C32 C31 . . 119.4(8) ?
C27 C32 H32 . . 120.3 ?
C31 C32 H32 . . 120.3 ?
C38 C33 C34 . . 122.1(5) ?
C38 C33 P2 . . 121.4(4) ?
C34 C33 P2 . . 116.5(4) ?
C33 C34 C35 . . 116.5(5) ?
C33 C34 H34 . . 121.8 ?
C35 C34 H34 . . 121.8 ?
C36 C35 C34 . . 120.6(5) ?
C36 C35 H35 . . 119.7 ?
C34 C35 H35 . . 119.7 ?
C35 C36 C37 . . 120.9(6) ?
C35 C36 H36 . . 119.6 ?
C37 C36 H36 . . 119.6 ?
C38 C37 C36 . . 120.6(6) ?
C38 C37 H37 . . 119.7 ?
C36 C37 H37 . . 119.7 ?
C37 C38 C33 . . 119.3(5) ?
C37 C38 H38 . . 120.4 ?
C33 C38 H38 . . 120.4 ?
C40 C39 C44 . . 119.8(4) ?
C40 C39 P2 . . 117.7(3) ?
C44 C39 P2 . . 122.2(4) ?
C39 C40 C41 . . 120.2(4) ?
C39 C40 H40 . . 119.9 ?
C41 C40 H40 . . 119.9 ?
C42 C41 C40 . . 119.6(5) ?
C42 C41 H41 . . 120.2 ?
C40 C41 H41 . . 120.2 ?
C43 C42 C41 . . 119.8(5) ?
C43 C42 H42 . . 120.1 ?
C41 C42 H42 . . 120.1 ?
C42 C43 C44 . . 122.2(4) ?
C42 C43 H43 . . 118.9 ?
C44 C43 H43 . . 118.9 ?
C43 C44 C39 . . 118.3(5) ?
C43 C44 H44 . . 120.8 ?
C39 C44 H44 . . 120.8 ?
O1S C1S N1S . . 124.3(7) ?
O1S C1S H1S . . 117.8 ?
N1S C1S H1S . . 117.8 ?
N1S C2S H2S1 . . 109.5 ?
N1S C2S H2S2 . . 109.5 ?
H2S1 C2S H2S2 . . 109.5 ?
N1S C2S H2S3 . . 109.5 ?
H2S1 C2S H2S3 . . 109.5 ?
H2S2 C2S H2S3 . . 109.5 ?
N1S C3S H3S1 . . 109.5 ?
N1S C3S H3S2 . . 109.5 ?
H3S1 C3S H3S2 . . 109.5 ?
N1S C3S H3S3 . . 109.5 ?
H3S1 C3S H3S3 . . 109.5 ?
H3S2 C3S H3S3 . . 109.5 ?
O2S C4S N2S . . 126.1(7) ?
O2S C4S H4S . . 117.0 ?
N2S C4S H4S . . 117.0 ?
N2S C5S H5S1 . . 109.5 ?
N2S C5S H5S2 . . 109.5 ?
H5S1 C5S H5S2 . . 109.5 ?
N2S C5S H5S3 . . 109.5 ?
H5S1 C5S H5S3 . . 109.5 ?
H5S2 C5S H5S3 . . 109.5 ?
N2S C6S H6S1 . . 109.5 ?
N2S C6S H6S2 . . 109.5 ?
H6S1 C6S H6S2 . . 109.5 ?
N2S C6S H6S3 . . 109.5 ?
H6S1 C6S H6S3 . . 109.5 ?
H6S2 C6S H6S3 . . 109.5 ?
O3S C7S N3S . . 131.2(16) ?
O3S C7S H7S . . 114.4 ?
N3S C7S H7S . . 114.4 ?
N3S C8S H8S1 . . 109.5 ?
N3S C8S H8S2 . . 109.5 ?
H8S1 C8S H8S2 . . 109.5 ?
N3S C8S H8S3 . . 109.5 ?
H8S1 C8S H8S3 . . 109.5 ?
H8S2 C8S H8S3 . . 109.5 ?
N3S C9S H9S1 . . 109.5 ?
N3S C9S H9S2 . . 109.5 ?
H9S1 C9S H9S2 . . 109.5 ?
N3S C9S H9S3 . . 109.5 ?
H9S1 C9S H9S3 . . 109.5 ?
H9S2 C9S H9S3 . . 109.5 ?
O4S C10S N4S . . 148.1(15) ?
O4S C10S H10S . . 106.0 ?
N4S C10S H10S . . 106.0 ?
N4S C11S H11C . . 109.5 ?
N4S C11S H11D . . 109.5 ?
H11C C11S H11D . . 109.5 ?
N4S C11S H11E . . 109.5 ?
H11C C11S H11E . . 109.5 ?
H11D C11S H11E . . 109.5 ?
N4S C12S H12C . . 109.5 ?
N4S C12S H12D . . 109.5 ?
H12C C12S H12D . . 109.5 ?
N4S C12S H12E . . 109.5 ?
H12C C12S H12E . . 109.5 ?
H12D C12S H12E . . 109.5 ?
O5S C13S N5S . . 123.6(6) ?
O5S C13S H13S . . 118.2 ?
N5S C13S H13S . . 118.2 ?
N5S C14S H14A . . 109.5 ?
N5S C14S H14B . . 109.5 ?
H14A C14S H14B . . 109.5 ?
N5S C14S H14C . . 109.5 ?
H14A C14S H14C . . 109.5 ?
H14B C14S H14C . . 109.5 ?
N5S C15S H15A . . 109.5 ?
N5S C15S H15B . . 109.5 ?
H15A C15S H15B . . 109.5 ?
N5S C15S H15C . . 109.5 ?
H15A C15S H15C . . 109.5 ?
H15B C15S H15C . . 109.5 ?
O3A Cl1 O1A . . 107.6(4) ?
O3A Cl1 O2A . . 108.6(4) ?
O1A Cl1 O2A . . 110.3(3) ?
O3A Cl1 O4A . . 111.5(4) ?
O1A Cl1 O4A . . 109.1(4) ?
O2A Cl1 O4A . . 109.6(4) ?
Cl2B Cl2 O8A . . 93.7(10) ?
Cl2B Cl2 O6A . . 69.1(10) ?
O8A Cl2 O6A . . 110.7(5) ?
Cl2B Cl2 O7A . . 59.8(10) ?
O8A Cl2 O7A . . 111.1(6) ?
O6A Cl2 O7A . . 114.3(5) ?
Cl2B Cl2 O5A . . 157.9(12) ?
O8A Cl2 O5A . . 108.3(7) ?
O6A Cl2 O5A . . 103.5(7) ?
O7A Cl2 O5A . . 108.6(6) ?
O1S Fe1 O2S . . 174.95(17) ?
O1S Fe1 O3 . . 87.58(14) ?
O2S Fe1 O3 . . 92.41(15) ?
O1S Fe1 O1 . . 88.75(15) ?
O2S Fe1 O1 . . 91.61(17) ?
O3 Fe1 O1 . . 174.52(15) ?
O1S Fe1 O4 . . 92.43(14) ?
O2S Fe1 O4 . . 82.52(16) ?
O3 Fe1 O4 . . 88.16(13) ?
O1 Fe1 O4 . . 96.06(14) ?
O1S Fe1 O2 . . 96.26(14) ?
O2S Fe1 O2 . . 88.79(16) ?
O3 Fe1 O2 . . 90.72(13) ?
O1 Fe1 O2 . . 85.63(14) ?
O4 Fe1 O2 . . 171.18(14) ?
C1 N1 C8 . . 123.0(4) ?
C1 N1 H1N . . 118.5 ?
C8 N1 H1N . . 118.5 ?
C14 N2 C9 . 1_655 121.8(4) ?
C14 N2 H2N . . 119.1 ?
C9 N2 H2N 1_655 . 119.1 ?
Cl2 Cl2B O7A . . 82.1(13) ?
Cl2 Cl2B O9A . . 162(2) ?
O7A Cl2B O9A . . 110.9(17) ?
Cl2 Cl2B O6A . . 73.3(11) ?
O7A Cl2B O6A . . 130.9(14) ?
O9A Cl2B O6A . . 104.2(17) ?
Cl2 Cl2B O8A . . 54.3(8) ?
O7A Cl2B O8A . . 103.0(10) ?
O9A Cl2B O8A . . 109.5(17) ?
O6A Cl2B O8A . . 96.2(8) ?
C1S N1S C2S . . 121.8(6) ?
C1S N1S C3S . . 119.0(8) ?
C2S N1S C3S . . 119.0(8) ?
C4S N2S C5S . . 117.5(7) ?
C4S N2S C6S . . 122.6(7) ?
C5S N2S C6S . . 119.3(6) ?
C7S N3S C8S . . 125.5(14) ?
C7S N3S C9S . . 122.7(14) ?
C8S N3S C9S . . 111.8(15) ?
C10S N4S C12S . . 134.4(13) ?
C10S N4S C11S . . 117.1(11) ?
C12S N4S C11S . . 108.5(13) ?
C13S N5S C14S . . 119.6(6) ?
C13S N5S C15S . . 123.0(6) ?
C14S N5S C15S . . 117.4(6) ?
P1 O1 Fe1 . . 126.6(2) ?
C1 O2 Fe1 . . 138.8(3) ?
P2 O3 Fe1 . . 128.09(19) ?
C14 O4 Fe1 . . 142.0(3) ?
Cl2B O6A Cl2 . . 37.6(6) ?
Cl2B O7A Cl2 . . 38.1(7) ?
Cl2 O8A Cl2B . . 32.0(6) ?
C1S O1S Fe1 . . 124.5(4) ?
C4S O2S Fe1 . . 130.5(5) ?
O1 P1 C27 . . 111.1(3) ?
O1 P1 C21 . . 113.3(3) ?
C27 P1 C21 . . 102.8(3) ?
O1 P1 C7 . . 113.7(2) ?
C27 P1 C7 . . 107.0(3) ?
C21 P1 C7 . . 108.3(3) ?
O3 P2 C39 . . 111.7(2) ?
O3 P2 C20 . . 114.8(2) ?
C39 P2 C20 . . 108.0(2) ?
O3 P2 C33 . . 109.2(2) ?
C39 P2 C33 . . 105.5(2) ?
C20 P2 C33 . . 107.1(2) ?
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
C1 O2 . 1.241(6) ?
C1 N1 . 1.325(6) ?
C1 C2 . 1.506(8) ?
C2 C3 . 1.361(8) ?
C2 C7 . 1.388(8) ?
C3 C4 . 1.397(9) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.390(10) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.355(10) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.421(8) ?
C6 H6 . 0.9500 ?
C7 P1 . 1.808(6) ?
C8 N1 . 1.474(6) ?
C8 C13 . 1.519(7) ?
C8 C9 . 1.536(6) ?
C8 H8 . 1.0000 ?
C9 N2 1_455 1.454(6) ?
C9 C10 . 1.518(7) ?
C9 H9 . 1.0000 ?
C10 C11 . 1.510(8) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.513(8) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 C13 . 1.518(8) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 O4 . 1.247(6) ?
C14 N2 . 1.323(6) ?
C14 C15 . 1.485(7) ?
C15 C16 . 1.394(7) ?
C15 C20 . 1.419(6) ?
C16 C17 . 1.376(8) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.389(8) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.388(7) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.403(7) ?
C19 H19 . 0.9500 ?
C20 P2 . 1.804(5) ?
C21 C22 . 1.377(9) ?
C21 C26 . 1.386(8) ?
C21 P1 . 1.808(6) ?
C22 C23 . 1.375(10) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.367(11) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.354(11) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.378(9) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 C32 . 1.365(10) ?
C27 C28 . 1.423(10) ?
C27 P1 . 1.800(6) ?
C28 C29 . 1.368(10) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.321(13) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.424(13) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.429(10) ?
C31 H31 . 0.9500 ?
C32 H32 . 0.9500 ?
C33 C38 . 1.375(7) ?
C33 C34 . 1.402(7) ?
C33 P2 . 1.816(5) ?
C34 C35 . 1.430(8) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.354(9) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.378(9) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.372(8) ?
C37 H37 . 0.9500 ?
C38 H38 . 0.9500 ?
C39 C40 . 1.392(7) ?
C39 C44 . 1.408(6) ?
C39 P2 . 1.801(5) ?
C40 C41 . 1.401(6) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.378(7) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.377(7) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.381(7) ?
C43 H43 . 0.9500 ?
C44 H44 . 0.9500 ?
C1S O1S . 1.216(7) ?
C1S N1S . 1.318(9) ?
C1S H1S . 0.9500 ?
C2S N1S . 1.431(10) ?
C2S H2S1 . 0.9800 ?
C2S H2S2 . 0.9800 ?
C2S H2S3 . 0.9800 ?
C3S N1S . 1.503(13) ?
C3S H3S1 . 0.9800 ?
C3S H3S2 . 0.9800 ?
C3S H3S3 . 0.9800 ?
C4S O2S . 1.144(8) ?
C4S N2S . 1.344(10) ?
C4S H4S . 0.9500 ?
C5S N2S . 1.401(11) ?
C5S H5S1 . 0.9800 ?
C5S H5S2 . 0.9800 ?
C5S H5S3 . 0.9800 ?
C6S N2S . 1.416(11) ?
C6S H6S1 . 0.9800 ?
C6S H6S2 . 0.9800 ?
C6S H6S3 . 0.9800 ?
C7S O3S . 1.185(17) ?
C7S N3S . 1.33(2) ?
C7S H7S . 0.9500 ?
C8S N3S . 1.35(2) ?
C8S H8S1 . 0.9800 ?
C8S H8S2 . 0.9800 ?
C8S H8S3 . 0.9800 ?
C9S N3S . 1.39(2) ?
C9S H9S1 . 0.9800 ?
C9S H9S2 . 0.9800 ?
C9S H9S3 . 0.9800 ?
C10S O4S . 1.196(14) ?
C10S N4S . 1.256(14) ?
C10S H10S . 0.9500 ?
C11S N4S . 1.431(14) ?
C11S H11C . 0.9800 ?
C11S H11D . 0.9800 ?
C11S H11E . 0.9800 ?
C12S N4S . 1.347(16) ?
C12S H12C . 0.9800 ?
C12S H12D . 0.9800 ?
C12S H12E . 0.9800 ?
C13S O5S . 1.262(7) ?
C13S N5S . 1.322(8) ?
C13S H13S . 0.9500 ?
C14S N5S . 1.457(8) ?
C14S H14A . 0.9800 ?
C14S H14B . 0.9800 ?
C14S H14C . 0.9800 ?
C15S N5S . 1.466(9) ?
C15S H15A . 0.9800 ?
C15S H15B . 0.9800 ?
C15S H15C . 0.9800 ?
Cl1 O3A . 1.406(6) ?
Cl1 O1A . 1.410(5) ?
Cl1 O2A . 1.442(5) ?
Cl1 O4A . 1.447(6) ?
Cl2 Cl2B . 0.878(14) ?
Cl2 O8A . 1.347(8) ?
Cl2 O6A . 1.378(7) ?
Cl2 O7A . 1.409(7) ?
Cl2 O5A . 1.453(9) ?
Fe1 O1S . 2.084(4) ?
Fe1 O2S . 2.087(4) ?
Fe1 O3 . 2.089(3) ?
Fe1 O1 . 2.140(4) ?
Fe1 O4 . 2.187(3) ?
Fe1 O2 . 2.197(3) ?
N1 H1N . 0.8800 ?
N2 C9 1_655 1.454(6) ?
N2 H2N . 0.8800 ?
Cl2B O7A . 1.229(14) ?
Cl2B O9A . 1.32(3) ?
Cl2B O6A . 1.344(14) ?
Cl2B O8A . 1.656(13) ?
O1 P1 . 1.478(4) ?
O3 P2 . 1.488(4) ?
