#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:30:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179249 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316952.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_4316952
loop_
_publ_author_name
'Paraskevi O. Lagaditis'
'Alan J. Lough'
'Robert H. Morris'
_publ_section_title
;
 Iron Complexes for the Catalytic Transfer Hydrogenation of Acetophenone:
 Steric and Electronic Effects Imposed by Alkyl Substituents at Phosphorus
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10057
_journal_page_last               10066
_journal_paper_doi               10.1021/ic101366z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C18 H36 Fe N4 P2, 2(C24 H20 B), C H2 Cl2'
_chemical_formula_sum            'C67 H78 B2 Cl2 Fe N4 P2'
_chemical_formula_weight         1149.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 118.3990(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6919(6)
_cell_length_b                   11.9363(2)
_cell_length_c                   24.7617(6)
_cell_measurement_reflns_used    27111
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     6159.8(2)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48792
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         14056
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0560
_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)+(0.0779P)²+0.9783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                8265
_reflns_number_total             14056
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic101366z_si_001_2.cif
_cod_data_source_block           9
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4316952
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_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 0.301982(17) 0.24788(3) 0.555713(17) 0.03006(12) Uani 1 1 d . . .
P1 P 0.20467(3) 0.32063(6) 0.52323(3) 0.03474(18) Uani 1 1 d . . .
P2 P 0.29778(4) 0.12195(6) 0.48815(4) 0.0393(2) Uani 1 1 d . . .
N1 N 0.32537(11) 0.34860(17) 0.62557(10) 0.0338(5) Uani 1 1 d . . .
N2 N 0.39277(10) 0.20636(18) 0.60022(11) 0.0370(5) Uani 1 1 d . . .
N3 N 0.28560(10) 0.12998(18) 0.59923(10) 0.0340(5) Uani 1 1 d . . .
N4 N 0.32181(11) 0.36598(17) 0.51467(10) 0.0343(5) Uani 1 1 d . . .
C1 C 0.38861(14) 0.3241(2) 0.67778(13) 0.0436(7) Uani 1 1 d . . .
H1A H 0.3847 0.2665 0.7045 0.052 Uiso 1 1 calc R . .
H1B H 0.4071 0.3927 0.7024 0.052 Uiso 1 1 calc R . .
C2 C 0.43115(14) 0.2821(3) 0.65196(14) 0.0472(7) Uani 1 1 d . . .
H2A H 0.4472 0.3459 0.6376 0.057 Uiso 1 1 calc R . .
H2B H 0.4685 0.2415 0.6841 0.057 Uiso 1 1 calc R . .
C3 C 0.29067(14) 0.4292(2) 0.62605(13) 0.0409(7) Uani 1 1 d . . .
H3A H 0.3052 0.4765 0.6610 0.049 Uiso 1 1 calc R . .
C4 C 0.22679(15) 0.4491(2) 0.57132(14) 0.0447(7) Uani 1 1 d . . .
H4A H 0.2291 0.5140 0.5476 0.054 Uiso 1 1 calc R . .
H4B H 0.1942 0.4651 0.5845 0.054 Uiso 1 1 calc R . .
C5 C 0.41687(15) 0.1201(2) 0.58875(15) 0.0477(8) Uani 1 1 d . . .
H5A H 0.4607 0.1013 0.6140 0.057 Uiso 1 1 calc R . .
C6 C 0.37513(16) 0.0497(2) 0.53514(16) 0.0561(9) Uani 1 1 d . . .
H6A H 0.3673 -0.0233 0.5494 0.067 Uiso 1 1 calc R . .
H6B H 0.3967 0.0353 0.5100 0.067 Uiso 1 1 calc R . .
C7 C 0.14950(15) 0.2492(2) 0.54358(15) 0.0457(7) Uani 1 1 d . . .
H7A H 0.1721 0.2328 0.5881 0.055 Uiso 1 1 calc R . .
H7B H 0.1133 0.3001 0.5355 0.055 Uiso 1 1 calc R . .
C8 C 0.12246(15) 0.1392(3) 0.50828(16) 0.0560(9) Uani 1 1 d . . .
H8A H 0.0930 0.1056 0.5211 0.084 Uiso 1 1 calc R . .
H8B H 0.1578 0.0872 0.5171 0.084 Uiso 1 1 calc R . .
H8C H 0.0994 0.1547 0.4641 0.084 Uiso 1 1 calc R . .
C9 C 0.15555(13) 0.3722(2) 0.44568(13) 0.0422(7) Uani 1 1 d . . .
H9A H 0.1835 0.4142 0.4331 0.051 Uiso 1 1 calc R . .
H9B H 0.1380 0.3071 0.4178 0.051 Uiso 1 1 calc R . .
C10 C 0.09964(15) 0.4481(3) 0.43670(16) 0.0564(9) Uani 1 1 d . . .
H10A H 0.0762 0.4718 0.3937 0.085 Uiso 1 1 calc R . .
H10B H 0.1163 0.5141 0.4631 0.085 Uiso 1 1 calc R . .
H10C H 0.0707 0.4068 0.4475 0.085 Uiso 1 1 calc R . .
C11 C 0.23781(19) 0.0104(2) 0.46006(17) 0.0622(10) Uani 1 1 d . . .
H11A H 0.2378 -0.0265 0.4959 0.075 Uiso 1 1 calc R . .
H11B H 0.1950 0.0449 0.4355 0.075 Uiso 1 1 calc R . .
C12 C 0.2467(3) -0.0787(3) 0.4214(2) 0.1051(17) Uani 1 1 d . . .
H12A H 0.2122 -0.1342 0.4086 0.158 Uiso 1 1 calc R . .
H12B H 0.2882 -0.1157 0.4454 0.158 Uiso 1 1 calc R . .
H12C H 0.2454 -0.0440 0.3849 0.158 Uiso 1 1 calc R . .
C13 C 0.30352(16) 0.1667(2) 0.42017(14) 0.0478(8) Uani 1 1 d . . .
H13A H 0.3407 0.2178 0.4333 0.057 Uiso 1 1 calc R . .
H13B H 0.3119 0.1001 0.4013 0.057 Uiso 1 1 calc R . .
C14 C 0.24398(18) 0.2256(3) 0.37190(15) 0.0614(9) Uani 1 1 d . . .
H14A H 0.2508 0.2476 0.3373 0.092 Uiso 1 1 calc R . .
H14B H 0.2356 0.2925 0.3899 0.092 Uiso 1 1 calc R . .
H14C H 0.2072 0.1748 0.3574 0.092 Uiso 1 1 calc R . .
C15 C 0.33659(13) 0.4353(2) 0.49200(13) 0.0370(6) Uani 1 1 d . . .
C16 C 0.35346(17) 0.5219(2) 0.46106(16) 0.0568(9) Uani 1 1 d . . .
H16A H 0.3529 0.4905 0.4243 0.085 Uiso 1 1 calc R . .
H16B H 0.3965 0.5504 0.4888 0.085 Uiso 1 1 calc R . .
H16C H 0.3224 0.5833 0.4492 0.085 Uiso 1 1 calc R . .
C17 C 0.27762(14) 0.0588(2) 0.62592(13) 0.0378(7) Uani 1 1 d . . .
C18 C 0.26621(18) -0.0324(2) 0.65881(16) 0.0558(9) Uani 1 1 d . . .
H18A H 0.2252 -0.0686 0.6317 0.084 Uiso 1 1 calc R . .
H18B H 0.2648 -0.0024 0.6950 0.084 Uiso 1 1 calc R . .
H18C H 0.3010 -0.0874 0.6718 0.084 Uiso 1 1 calc R . .
C21 C 0.10120(12) 0.76374(18) 0.58168(12) 0.0281(6) Uani 1 1 d . . .
C22 C 0.14843(14) 0.7374(2) 0.56569(13) 0.0379(6) Uani 1 1 d . . .
H22A H 0.1844 0.6951 0.5939 0.045 Uiso 1 1 calc R . .
C23 C 0.14588(15) 0.7696(2) 0.51045(14) 0.0455(7) Uani 1 1 d . . .
H23A H 0.1794 0.7488 0.5017 0.055 Uiso 1 1 calc R . .
C24 C 0.09486(15) 0.8315(2) 0.46868(13) 0.0422(7) Uani 1 1 d . . .
H24A H 0.0931 0.8548 0.4312 0.051 Uiso 1 1 calc R . .
C25 C 0.04664(15) 0.8590(2) 0.48187(13) 0.0430(7) Uani 1 1 d . . .
H25A H 0.0110 0.9014 0.4533 0.052 Uiso 1 1 calc R . .
C26 C 0.04971(14) 0.8251(2) 0.53678(13) 0.0396(7) Uani 1 1 d . . .
H26A H 0.0152 0.8443 0.5444 0.048 Uiso 1 1 calc R . .
C31 C 0.05731(12) 0.80807(19) 0.66105(11) 0.0297(6) Uani 1 1 d . . .
C32 C 0.00685(13) 0.7730(2) 0.67091(12) 0.0340(6) Uani 1 1 d . . .
H32A H -0.0015 0.6950 0.6700 0.041 Uiso 1 1 calc R . .
C33 C -0.03203(14) 0.8471(2) 0.68206(13) 0.0419(7) Uani 1 1 d . . .
H33A H -0.0657 0.8189 0.6888 0.050 Uiso 1 1 calc R . .
C34 C -0.02188(15) 0.9612(2) 0.68340(13) 0.0461(8) Uani 1 1 d . . .
H34A H -0.0481 1.0120 0.6912 0.055 Uiso 1 1 calc R . .
C35 C 0.02718(15) 0.9999(2) 0.67321(13) 0.0425(7) Uani 1 1 d . . .
H35A H 0.0348 1.0782 0.6739 0.051 Uiso 1 1 calc R . .
C36 C 0.06566(14) 0.9253(2) 0.66198(12) 0.0357(6) Uani 1 1 d . . .
H36A H 0.0987 0.9544 0.6547 0.043 Uiso 1 1 calc R . .
C41 C 0.07939(12) 0.59236(19) 0.64167(12) 0.0288(6) Uani 1 1 d . . .
C42 C 0.08167(12) 0.5400(2) 0.69333(13) 0.0336(6) Uani 1 1 d . . .
H42A H 0.0982 0.5810 0.7307 0.040 Uiso 1 1 calc R . .
C43 C 0.06077(13) 0.4304(2) 0.69239(14) 0.0392(7) Uani 1 1 d . . .
H43A H 0.0628 0.3983 0.7284 0.047 Uiso 1 1 calc R . .
C44 C 0.03704(13) 0.3689(2) 0.63864(14) 0.0389(7) Uani 1 1 d . . .
H44A H 0.0213 0.2951 0.6370 0.047 Uiso 1 1 calc R . .
C45 C 0.03652(13) 0.4156(2) 0.58754(14) 0.0384(7) Uani 1 1 d . . .
H45A H 0.0221 0.3728 0.5510 0.046 Uiso 1 1 calc R . .
C46 C 0.05724(12) 0.5256(2) 0.58943(12) 0.0329(6) Uani 1 1 d . . .
H46A H 0.0562 0.5563 0.5536 0.039 Uiso 1 1 calc R . .
C51 C 0.17903(12) 0.72567(18) 0.70142(11) 0.0261(5) Uani 1 1 d . . .
C52 C 0.22051(13) 0.6361(2) 0.70807(12) 0.0342(6) Uani 1 1 d . . .
H52A H 0.2034 0.5733 0.6817 0.041 Uiso 1 1 calc R . .
C53 C 0.28479(13) 0.6348(2) 0.75096(13) 0.0359(6) Uani 1 1 d . . .
H53A H 0.3104 0.5719 0.7532 0.043 Uiso 1 1 calc R . .
C54 C 0.31209(13) 0.7234(2) 0.79046(12) 0.0324(6) Uani 1 1 d . . .
H54A H 0.3563 0.7229 0.8199 0.039 Uiso 1 1 calc R . .
C55 C 0.27334(13) 0.8131(2) 0.78610(13) 0.0375(7) Uani 1 1 d . . .
H55A H 0.2910 0.8754 0.8128 0.045 Uiso 1 1 calc R . .
C56 C 0.20889(13) 0.81260(19) 0.74309(12) 0.0335(6) Uani 1 1 d . . .
H56A H 0.1835 0.8752 0.7419 0.040 Uiso 1 1 calc R . .
B1 B 0.10362(14) 0.7230(2) 0.64641(14) 0.0287(6) Uani 1 1 d . . .
C61 C 0.07465(14) 0.8502(2) 0.17073(13) 0.0376(7) Uani 1 1 d . . .
C62 C 0.05633(17) 0.9554(2) 0.18171(15) 0.0514(8) Uani 1 1 d . . .
H62A H 0.0125 0.9679 0.1703 0.062 Uiso 1 1 calc R . .
C63 C 0.1000(2) 1.0428(3) 0.20888(17) 0.0636(10) Uani 1 1 d . . .
H63A H 0.0856 1.1132 0.2155 0.076 Uiso 1 1 calc R . .
C64 C 0.1638(2) 1.0276(3) 0.22611(16) 0.0675(11) Uani 1 1 d . . .
H64A H 0.1938 1.0865 0.2453 0.081 Uiso 1 1 calc R . .
C65 C 0.18382(17) 0.9257(3) 0.21511(16) 0.0626(9) Uani 1 1 d . . .
H65A H 0.2276 0.9143 0.2257 0.075 Uiso 1 1 calc R . .
C66 C 0.13957(15) 0.8397(3) 0.18846(15) 0.0507(8) Uani 1 1 d . . .
H66A H 0.1545 0.7697 0.1820 0.061 Uiso 1 1 calc R . .
C71 C 0.05171(13) 0.6264(2) 0.16780(12) 0.0349(6) Uani 1 1 d . . .
C72 C 0.03358(15) 0.5743(2) 0.20787(14) 0.0458(7) Uani 1 1 d . . .
H72A H 0.0015 0.6091 0.2147 0.055 Uiso 1 1 calc R . .
C73 C 0.06003(17) 0.4746(2) 0.23805(15) 0.0540(8) Uani 1 1 d . . .
H73A H 0.0463 0.4435 0.2652 0.065 Uiso 1 1 calc R . .
C74 C 0.10589(17) 0.4207(3) 0.22894(15) 0.0567(9) Uani 1 1 d . . .
H74A H 0.1242 0.3525 0.2497 0.068 Uiso 1 1 calc R . .
C75 C 0.12492(16) 0.4672(3) 0.18915(15) 0.0530(8) Uani 1 1 d . . .
H75A H 0.1563 0.4304 0.1820 0.064 Uiso 1 1 calc R . .
C76 C 0.09834(14) 0.5678(2) 0.15950(13) 0.0413(7) Uani 1 1 d . . .
H76A H 0.1124 0.5981 0.1325 0.050 Uiso 1 1 calc R . .
C81 C -0.04612(13) 0.7716(2) 0.13093(13) 0.0349(6) Uani 1 1 d . . .
C82 C -0.10516(14) 0.7592(2) 0.07801(15) 0.0427(7) Uani 1 1 d . . .
H82A H -0.1051 0.7416 0.0406 0.051 Uiso 1 1 calc R . .
C83 C -0.16371(16) 0.7710(2) 0.07720(18) 0.0546(9) Uani 1 1 d . . .
H83A H -0.2025 0.7623 0.0398 0.066 Uiso 1 1 calc R . .
C84 C -0.16555(16) 0.7956(2) 0.13080(18) 0.0543(9) Uani 1 1 d . . .
H84A H -0.2055 0.8024 0.1308 0.065 Uiso 1 1 calc R . .
C85 C -0.10869(16) 0.8102(2) 0.18442(16) 0.0481(8) Uani 1 1 d . . .
H85A H -0.1093 0.8282 0.2215 0.058 Uiso 1 1 calc R . .
C86 C -0.05069(15) 0.7986(2) 0.18406(15) 0.0439(7) Uani 1 1 d . . .
H86A H -0.0122 0.8094 0.2214 0.053 Uiso 1 1 calc R . .
C91 C 0.01222(13) 0.7458(2) 0.06296(13) 0.0333(6) Uani 1 1 d . . .
C92 C -0.01261(14) 0.6514(2) 0.02541(14) 0.0419(7) Uani 1 1 d . . .
H92A H -0.0158 0.5834 0.0437 0.050 Uiso 1 1 calc R . .
C93 C -0.03265(15) 0.6520(2) -0.03677(15) 0.0482(8) Uani 1 1 d . . .
H93A H -0.0503 0.5861 -0.0603 0.058 Uiso 1 1 calc R . .
C94 C -0.02720(15) 0.7484(2) -0.06516(14) 0.0462(7) Uani 1 1 d . . .
H94A H -0.0419 0.7501 -0.1082 0.055 Uiso 1 1 calc R . .
C95 C 0.00014(15) 0.8418(2) -0.02945(14) 0.0454(8) Uani 1 1 d . . .
H95A H 0.0060 0.9078 -0.0476 0.055 Uiso 1 1 calc R . .
C96 C 0.01903(14) 0.8399(2) 0.03272(14) 0.0396(7) Uani 1 1 d . . .
H96A H 0.0375 0.9058 0.0561 0.048 Uiso 1 1 calc R . .
B2 B 0.02321(15) 0.7480(2) 0.13338(15) 0.0330(7) Uani 1 1 d . . .
Cl1 Cl 0.17556(9) 0.63999(12) 0.37976(6) 0.0895(7) Uani 0.843(4) 1 d PD A 1
Cl2 Cl 0.26445(8) 0.71120(13) 0.33561(6) 0.0867(6) Uani 0.843(4) 1 d PD A 1
C1S C 0.1826(2) 0.6900(5) 0.3160(2) 0.0744(14) Uani 0.843(4) 1 d PD A 1
H1S1 H 0.1589 0.7615 0.3017 0.089 Uiso 0.843(4) 1 calc PR A 1
H1S2 H 0.1631 0.6352 0.2820 0.089 Uiso 0.843(4) 1 calc PR A 1
Cl1A Cl 0.1300(7) 0.6929(10) 0.3618(6) 0.136(4) Uiso 0.157(4) 1 d PD A 2
Cl2A Cl 0.2305(7) 0.6530(11) 0.3337(6) 0.136(4) Uiso 0.157(4) 1 d PD A 2
C1SA C 0.1546(12) 0.719(3) 0.3056(11) 0.086(12) Uiso 0.157(4) 1 d PD A 2
H1S3 H 0.1235 0.6869 0.2655 0.104 Uiso 0.157(4) 1 calc PR A 2
H1S4 H 0.1583 0.8005 0.3006 0.104 Uiso 0.157(4) 1 calc PR A 2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N3 Fe1 N4 177.76(10) . . ?
N3 Fe1 N2 87.70(9) . . ?
N4 Fe1 N2 90.23(9) . . ?
N3 Fe1 N1 90.12(9) . . ?
N4 Fe1 N1 88.81(9) . . ?
N2 Fe1 N1 83.37(10) . . ?
N3 Fe1 P2 88.74(7) . . ?
N4 Fe1 P2 91.88(7) . . ?
N2 Fe1 P2 84.03(7) . . ?
N1 Fe1 P2 167.39(7) . . ?
N3 Fe1 P1 92.15(7) . . ?
N4 Fe1 P1 89.68(7) . . ?
N2 Fe1 P1 167.00(7) . . ?
N1 Fe1 P1 83.63(7) . . ?
P2 Fe1 P1 108.97(3) . . ?
C9 P1 C7 105.56(14) . . ?
C9 P1 C4 103.98(13) . . ?
C7 P1 C4 103.29(14) . . ?
C9 P1 Fe1 123.19(10) . . ?
C7 P1 Fe1 118.29(10) . . ?
C4 P1 Fe1 99.35(10) . . ?
C11 P2 C13 104.29(15) . . ?
C11 P2 C6 104.94(17) . . ?
C13 P2 C6 103.27(15) . . ?
C11 P2 Fe1 121.98(11) . . ?
C13 P2 Fe1 119.99(10) . . ?
C6 P2 Fe1 99.56(11) . . ?
C3 N1 C1 122.4(2) . . ?
C3 N1 Fe1 124.1(2) . . ?
C1 N1 Fe1 113.40(17) . . ?
C5 N2 C2 122.2(3) . . ?
C5 N2 Fe1 124.6(2) . . ?
C2 N2 Fe1 113.08(18) . . ?
C17 N3 Fe1 178.1(2) . . ?
C15 N4 Fe1 176.8(2) . . ?
N1 C1 C2 107.4(2) . . ?
N2 C2 C1 108.1(2) . . ?
N1 C3 C4 119.6(2) . . ?
C3 C4 P1 107.79(18) . . ?
N2 C5 C6 118.6(3) . . ?
C5 C6 P2 109.7(2) . . ?
C8 C7 P1 113.7(2) . . ?
C10 C9 P1 115.4(2) . . ?
C12 C11 P2 115.9(3) . . ?
C14 C13 P2 114.3(2) . . ?
N4 C15 C16 177.9(3) . . ?
N3 C17 C18 178.8(4) . . ?
C22 C21 C26 114.0(2) . . ?
C22 C21 B1 123.3(2) . . ?
C26 C21 B1 122.6(2) . . ?
C21 C22 C23 123.5(3) . . ?
C24 C23 C22 119.9(3) . . ?
C25 C24 C23 119.0(3) . . ?
C24 C25 C26 120.2(3) . . ?
C25 C26 C21 123.3(3) . . ?
C32 C31 C36 114.8(2) . . ?
C32 C31 B1 124.5(2) . . ?
C36 C31 B1 120.6(2) . . ?
C31 C32 C33 123.1(3) . . ?
C34 C33 C32 120.4(3) . . ?
C33 C34 C35 118.5(3) . . ?
C34 C35 C36 120.7(3) . . ?
C35 C36 C31 122.5(3) . . ?
C46 C41 C42 115.3(2) . . ?
C46 C41 B1 125.0(2) . . ?
C42 C41 B1 119.8(2) . . ?
C43 C42 C41 122.9(3) . . ?
C44 C43 C42 119.5(3) . . ?
C45 C44 C43 119.4(2) . . ?
C44 C45 C46 120.1(3) . . ?
C41 C46 C45 122.8(3) . . ?
C56 C51 C52 113.4(2) . . ?
C56 C51 B1 126.4(2) . . ?
C52 C51 B1 120.2(2) . . ?
C53 C52 C51 123.5(2) . . ?
C54 C53 C52 120.7(2) . . ?
C53 C54 C55 118.1(3) . . ?
C54 C55 C56 120.4(2) . . ?
C55 C56 C51 123.9(2) . . ?
C41 B1 C21 111.1(2) . . ?
C41 B1 C51 106.32(19) . . ?
C21 B1 C51 108.6(2) . . ?
C41 B1 C31 110.6(2) . . ?
C21 B1 C31 108.1(2) . . ?
C51 B1 C31 112.1(2) . . ?
C66 C61 C62 114.8(3) . . ?
C66 C61 B2 121.2(2) . . ?
C62 C61 B2 123.7(3) . . ?
C63 C62 C61 122.5(3) . . ?
C64 C63 C62 120.3(3) . . ?
C63 C64 C65 119.1(3) . . ?
C64 C65 C66 119.5(3) . . ?
C65 C66 C61 123.7(3) . . ?
C72 C71 C76 114.2(3) . . ?
C72 C71 B2 124.5(2) . . ?
C76 C71 B2 121.2(2) . . ?
C73 C72 C71 123.4(3) . . ?
C74 C73 C72 120.3(3) . . ?
C73 C74 C75 118.8(3) . . ?
C74 C75 C76 120.3(3) . . ?
C75 C76 C71 122.9(3) . . ?
C82 C81 C86 114.4(3) . . ?
C82 C81 B2 123.7(2) . . ?
C86 C81 B2 121.7(3) . . ?
C83 C82 C81 123.5(3) . . ?
C84 C83 C82 119.8(3) . . ?
C83 C84 C85 119.3(3) . . ?
C84 C85 C86 119.9(3) . . ?
C85 C86 C81 123.1(3) . . ?
C92 C91 C96 114.2(3) . . ?
C92 C91 B2 121.7(2) . . ?
C96 C91 B2 123.7(2) . . ?
C93 C92 C91 123.4(3) . . ?
C92 C93 C94 120.4(3) . . ?
C95 C94 C93 118.3(3) . . ?
C94 C95 C96 120.3(3) . . ?
C95 C96 C91 123.3(3) . . ?
C91 B2 C81 108.3(2) . . ?
C91 B2 C71 110.7(2) . . ?
C81 B2 C71 109.0(2) . . ?
C91 B2 C61 108.0(2) . . ?
C81 B2 C61 110.6(2) . . ?
C71 B2 C61 110.2(2) . . ?
Cl1 C1S Cl2 110.9(3) . . ?
Cl2A C1SA Cl1A 105.3(11) . . ?
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 N3 1.921(2) . ?
Fe1 N4 1.922(2) . ?
Fe1 N2 1.957(2) . ?
Fe1 N1 1.958(2) . ?
Fe1 P2 2.2159(8) . ?
Fe1 P1 2.2254(8) . ?
P1 C9 1.815(3) . ?
P1 C7 1.821(3) . ?
P1 C4 1.857(3) . ?
P2 C11 1.826(3) . ?
P2 C13 1.831(3) . ?
P2 C6 1.852(3) . ?
N1 C3 1.269(3) . ?
N1 C1 1.469(4) . ?
N2 C5 1.273(3) . ?
N2 C2 1.476(4) . ?
N3 C17 1.145(3) . ?
N4 C15 1.145(3) . ?
C1 C2 1.513(4) . ?
C3 C4 1.494(4) . ?
C5 C6 1.483(4) . ?
C7 C8 1.538(4) . ?
C9 C10 1.531(4) . ?
C11 C12 1.512(4) . ?
C13 C14 1.520(5) . ?
C15 C16 1.452(4) . ?
C17 C18 1.460(4) . ?
C21 C22 1.389(4) . ?
C21 C26 1.403(4) . ?
C21 B1 1.650(4) . ?
C22 C23 1.394(4) . ?
C23 C24 1.374(4) . ?
C24 C25 1.369(4) . ?
C25 C26 1.387(4) . ?
C31 C32 1.393(4) . ?
C31 C36 1.412(3) . ?
C31 B1 1.657(4) . ?
C32 C33 1.396(4) . ?
C33 C34 1.381(4) . ?
C34 C35 1.381(4) . ?
C35 C36 1.394(4) . ?
C41 C46 1.392(3) . ?
C41 C42 1.401(4) . ?
C41 B1 1.646(4) . ?
C42 C43 1.395(4) . ?
C43 C44 1.384(4) . ?
C44 C45 1.377(4) . ?
C45 C46 1.395(3) . ?
C51 C56 1.396(3) . ?
C51 C52 1.407(3) . ?
C51 B1 1.653(4) . ?
C52 C53 1.382(4) . ?
C53 C54 1.375(4) . ?
C54 C55 1.381(4) . ?
C55 C56 1.385(4) . ?
C61 C66 1.390(4) . ?
C61 C62 1.397(4) . ?
C61 B2 1.660(4) . ?
C62 C63 1.397(4) . ?
C63 C64 1.373(5) . ?
C64 C65 1.379(5) . ?
C65 C66 1.389(4) . ?
C71 C72 1.400(4) . ?
C71 C76 1.403(4) . ?
C71 B2 1.656(4) . ?
C72 C73 1.386(4) . ?
C73 C74 1.371(5) . ?
C74 C75 1.380(5) . ?
C75 C76 1.392(4) . ?
C81 C82 1.397(4) . ?
C81 C86 1.408(4) . ?
C81 B2 1.639(4) . ?
C82 C83 1.385(4) . ?
C83 C84 1.380(5) . ?
C84 C85 1.381(5) . ?
C85 C86 1.385(4) . ?
C91 C92 1.400(4) . ?
C91 C96 1.402(4) . ?
C91 B2 1.636(4) . ?
C92 C93 1.378(4) . ?
C93 C94 1.386(4) . ?
C94 C95 1.378(4) . ?
C95 C96 1.384(4) . ?
Cl1 C1S 1.769(3) . ?
Cl2 C1S 1.779(4) . ?
Cl1A C1SA 1.773(5) . ?
Cl2A C1SA 1.773(5) . ?
