#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:30:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179249 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316951.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_4316951
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         'C22 H44 Fe N4 P2, 2(C24 H20 B)'
_chemical_formula_sum            'C70 H84 B2 Fe N4 P2'
_chemical_formula_weight         1120.82
_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                 91.0020(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0271(2)
_cell_length_b                   26.9138(7)
_cell_length_c                   17.7660(4)
_cell_measurement_reflns_used    40634
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.8
_cell_volume                     6228.0(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, 2003)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40634
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         10946
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0828
_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)+(0.1171P)²+8.3626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2573
_reflns_number_gt                5946
_reflns_number_total             10946
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic101366z_si_001_1.cif
_cod_data_source_block           7
_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               4316951
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 0.78170(5) 0.86787(3) 0.27070(4) 0.0509(3) Uani 1 1 d . . .
P1 P 0.62147(10) 0.90131(7) 0.25748(8) 0.0594(5) Uani 1 1 d . A .
P2 P 0.88465(10) 0.88860(5) 0.17343(8) 0.0493(4) Uani 1 1 d . A .
N1 N 0.7246(3) 0.8408(2) 0.3636(3) 0.0685(14) Uani 1 1 d . A .
N2 N 0.9045(3) 0.83161(17) 0.3049(3) 0.0560(12) Uani 1 1 d . A .
N3 N 0.7301(3) 0.8088(2) 0.2239(2) 0.0566(12) Uani 1 1 d . A .
C1 C 0.8847(4) 0.7963(2) 0.3662(3) 0.0675(17) Uani 1 1 d . . .
H1A H 0.9484 0.7901 0.3959 0.081 Uiso 1 1 calc R A .
H1B H 0.8597 0.7643 0.3455 0.081 Uiso 1 1 calc R . .
C2 C 0.8042(4) 0.8196(3) 0.4150(3) 0.077(2) Uani 1 1 d . A .
H2A H 0.7737 0.7943 0.4483 0.092 Uiso 1 1 calc R . .
H2B H 0.8351 0.8461 0.4468 0.092 Uiso 1 1 calc R . .
C3 C 0.6294(5) 0.8372(3) 0.3778(4) 0.091(2) Uani 1 1 d . . .
H3A H 0.6072 0.8205 0.4217 0.110 Uiso 1 1 calc R A .
C4 C 0.5528(4) 0.8599(3) 0.3237(4) 0.093(2) Uani 1 1 d . A .
H4A H 0.5013 0.8793 0.3517 0.112 Uiso 1 1 calc R . .
H4B H 0.5164 0.8334 0.2952 0.112 Uiso 1 1 calc R . .
C5 C 0.9944(4) 0.8409(2) 0.2826(3) 0.0568(15) Uani 1 1 d . . .
H5A H 1.0518 0.8242 0.3044 0.068 Uiso 1 1 calc R A .
C6 C 1.0098(4) 0.8786(2) 0.2217(3) 0.0552(15) Uani 1 1 d . A .
H6A H 1.0609 0.8663 0.1855 0.066 Uiso 1 1 calc R . .
H6B H 1.0354 0.9101 0.2436 0.066 Uiso 1 1 calc R . .
C7 C 0.7003(5) 0.7711(3) 0.2033(4) 0.0701(18) Uani 1 1 d . . .
C8 C 0.6639(6) 0.7228(3) 0.1747(4) 0.113(3) Uani 1 1 d . A .
H8A H 0.6776 0.7204 0.1207 0.169 Uiso 1 1 calc R . .
H8B H 0.5899 0.7198 0.1827 0.169 Uiso 1 1 calc R . .
H8C H 0.7000 0.6960 0.2015 0.169 Uiso 1 1 calc R . .
N4 N 0.8457(10) 0.9223(6) 0.3223(8) 0.042(3) Uani 0.645(4) 1 d P A 1
C9 C 0.8887(7) 0.9504(4) 0.3621(6) 0.043(2) Uani 0.645(4) 1 d P A 1
C10 C 0.9463(6) 0.9835(3) 0.4117(4) 0.048(2) Uani 0.645(4) 1 d P A 1
H10A H 0.9610 0.9667 0.4596 0.073 Uiso 0.645(4) 1 calc PR A 1
H10B H 0.9058 1.0135 0.4209 0.073 Uiso 0.645(4) 1 calc PR A 1
H10C H 1.0110 0.9927 0.3880 0.073 Uiso 0.645(4) 1 calc PR A 1
N4A N 0.8166(15) 0.9191(10) 0.3436(14) 0.032(5) Uani 0.355(4) 1 d P A 2
C9A C 0.8378(16) 0.9441(7) 0.3911(9) 0.042(4) Uani 0.355(4) 1 d P A 2
C10A C 0.8584(11) 0.9790(5) 0.4520(7) 0.049(4) Uani 0.355(4) 1 d P A 2
H10D H 0.8985 1.0070 0.4330 0.074 Uiso 0.355(4) 1 calc PR A 2
H10E H 0.8972 0.9623 0.4923 0.074 Uiso 0.355(4) 1 calc PR A 2
H10F H 0.7933 0.9913 0.4716 0.074 Uiso 0.355(4) 1 calc PR A 2
C11 C 0.5400(6) 0.8994(4) 0.1707(4) 0.109(2) Uani 1 1 d U . .
H11A H 0.4722 0.9129 0.1867 0.130 Uiso 1 1 calc R A .
C12 C 0.5169(6) 0.8489(4) 0.1450(5) 0.121(3) Uani 1 1 d U A .
H12A H 0.4738 0.8503 0.0993 0.181 Uiso 1 1 calc R . .
H12B H 0.4805 0.8310 0.1844 0.181 Uiso 1 1 calc R . .
H12C H 0.5811 0.8316 0.1340 0.181 Uiso 1 1 calc R . .
C13 C 0.5770(6) 0.9363(4) 0.1115(4) 0.108(3) Uani 1 1 d . A .
H13A H 0.5317 0.9346 0.0670 0.162 Uiso 1 1 calc R . .
H13B H 0.6472 0.9278 0.0973 0.162 Uiso 1 1 calc R . .
H13C H 0.5759 0.9700 0.1324 0.162 Uiso 1 1 calc R . .
C14 C 0.5885(4) 0.9603(3) 0.2996(4) 0.0717(19) Uani 1 1 d . A 1
H14A H 0.6067 0.9580 0.3544 0.086 Uiso 0.645(4) 1 calc PR A 1
C15 C 0.4787(7) 0.9823(5) 0.2935(6) 0.110(5) Uani 0.645(4) 1 d P A 1
H15A H 0.4772 1.0147 0.3187 0.165 Uiso 0.645(4) 1 calc PR A 1
H15B H 0.4302 0.9598 0.3176 0.165 Uiso 0.645(4) 1 calc PR A 1
H15C H 0.4592 0.9864 0.2403 0.165 Uiso 0.645(4) 1 calc PR A 1
C16 C 0.6438(7) 1.0012(3) 0.2699(5) 0.108(3) Uani 1 1 d . A 1
H16A H 0.6219 1.0319 0.2946 0.162 Uiso 0.645(4) 1 calc PR A 1
H16B H 0.6302 1.0037 0.2156 0.162 Uiso 0.645(4) 1 calc PR A 1
H16C H 0.7175 0.9962 0.2791 0.162 Uiso 0.645(4) 1 calc PR A 1
H14B H 0.5132 0.9663 0.2926 0.086 Uiso 0.355(4) 1 calc PR A 2
C15A C 0.6148(13) 0.9630(10) 0.3783(10) 0.110(5) Uani 0.355(4) 1 d P A 2
H15D H 0.5962 0.9958 0.3978 0.165 Uiso 0.355(4) 1 calc PR A 2
H15E H 0.6888 0.9578 0.3853 0.165 Uiso 0.355(4) 1 calc PR A 2
H15F H 0.5773 0.9373 0.4056 0.165 Uiso 0.355(4) 1 calc PR A 2
H16D H 0.6233 1.0318 0.2955 0.162 Uiso 0.355(4) 1 calc PR A 2
H16E H 0.6287 1.0043 0.2159 0.162 Uiso 0.355(4) 1 calc PR A 2
H16F H 0.7176 0.9958 0.2778 0.162 Uiso 0.355(4) 1 calc PR A 2
C17 C 0.8975(4) 0.8479(2) 0.0903(3) 0.0617(16) Uani 1 1 d . . .
H17A H 0.9532 0.8626 0.0593 0.074 Uiso 1 1 calc R A .
C18 C 0.9305(5) 0.7949(2) 0.1088(4) 0.081(2) Uani 1 1 d . A .
H18A H 0.9362 0.7758 0.0621 0.122 Uiso 1 1 calc R . .
H18B H 0.8794 0.7794 0.1411 0.122 Uiso 1 1 calc R . .
H18C H 0.9973 0.7954 0.1352 0.122 Uiso 1 1 calc R . .
C19 C 0.7992(4) 0.8486(3) 0.0405(3) 0.0740(19) Uani 1 1 d . A .
H19A H 0.8085 0.8268 -0.0031 0.111 Uiso 1 1 calc R . .
H19B H 0.7856 0.8825 0.0231 0.111 Uiso 1 1 calc R . .
H19C H 0.7410 0.8367 0.0698 0.111 Uiso 1 1 calc R . .
C20 C 0.8931(4) 0.9517(2) 0.1328(3) 0.0620(16) Uani 1 1 d . . .
H20A H 0.8272 0.9576 0.1045 0.074 Uiso 1 1 calc R A .
C21 C 0.9771(9) 0.9591(3) 0.0783(4) 0.153(5) Uani 1 1 d . A .
H21A H 0.9752 0.9933 0.0594 0.230 Uiso 1 1 calc R . .
H21B H 0.9681 0.9359 0.0361 0.230 Uiso 1 1 calc R . .
H21C H 1.0435 0.9528 0.1034 0.230 Uiso 1 1 calc R . .
C22 C 0.9017(6) 0.9919(2) 0.1913(4) 0.090(2) Uani 1 1 d . A .
H22A H 0.9051 1.0244 0.1663 0.135 Uiso 1 1 calc R . .
H22B H 0.9640 0.9868 0.2220 0.135 Uiso 1 1 calc R . .
H22C H 0.8415 0.9909 0.2235 0.135 Uiso 1 1 calc R . .
C31 C 0.8486(5) 0.6391(3) 0.3918(4) 0.088(2) Uani 1 1 d . . .
C32 C 0.9488(7) 0.6203(4) 0.4070(4) 0.120(3) Uani 1 1 d . . .
H32A H 0.9647 0.6097 0.4569 0.144 Uiso 1 1 calc R . .
C33 C 1.0244(7) 0.6165(4) 0.3542(5) 0.130(4) Uani 1 1 d . . .
H33A H 1.0898 0.6034 0.3678 0.157 Uiso 1 1 calc R . .
C34 C 1.0045(7) 0.6317(4) 0.2810(5) 0.121(3) Uani 1 1 d . . .
H34A H 1.0558 0.6293 0.2439 0.145 Uiso 1 1 calc R . .
C35 C 0.9114(7) 0.6501(3) 0.2637(4) 0.105(3) Uani 1 1 d . . .
H35A H 0.8971 0.6606 0.2135 0.125 Uiso 1 1 calc R . .
C36 C 0.8348(5) 0.6541(3) 0.3174(4) 0.087(2) Uani 1 1 d . . .
H36A H 0.7704 0.6677 0.3024 0.105 Uiso 1 1 calc R . .
C41 C 0.7659(6) 0.5984(3) 0.5134(4) 0.087(2) Uani 1 1 d . . .
C42 C 0.7813(6) 0.5506(3) 0.4855(4) 0.100(3) Uani 1 1 d . . .
H42A H 0.7897 0.5465 0.4328 0.120 Uiso 1 1 calc R . .
C43 C 0.7851(7) 0.5086(3) 0.5315(4) 0.113(3) Uani 1 1 d . . .
H43A H 0.7951 0.4766 0.5102 0.136 Uiso 1 1 calc R . .
C44 C 0.7742(8) 0.5139(3) 0.6075(4) 0.124(4) Uani 1 1 d . . .
H44A H 0.7779 0.4856 0.6395 0.149 Uiso 1 1 calc R . .
C45 C 0.7580(8) 0.5598(3) 0.6372(4) 0.131(4) Uani 1 1 d . . .
H45A H 0.7493 0.5632 0.6899 0.157 Uiso 1 1 calc R . .
C46 C 0.7540(7) 0.6023(3) 0.5912(4) 0.108(3) Uani 1 1 d . . .
H46A H 0.7431 0.6339 0.6133 0.129 Uiso 1 1 calc R . .
C51 C 0.7913(5) 0.6959(3) 0.5077(4) 0.0744(19) Uani 1 1 d . . .
C52 C 0.8896(5) 0.7180(3) 0.5140(4) 0.091(2) Uani 1 1 d . . .
H52A H 0.9429 0.7053 0.4837 0.110 Uiso 1 1 calc R . .
C53 C 0.9118(5) 0.7567(3) 0.5611(4) 0.091(2) Uani 1 1 d . . .
H53A H 0.9792 0.7701 0.5623 0.109 Uiso 1 1 calc R . .
C54 C 0.8379(5) 0.7766(3) 0.6071(4) 0.077(2) Uani 1 1 d . . .
H54 H 0.8540 0.8028 0.6412 0.093 Uiso 1 1 calc R . .
C55 C 0.7388(4) 0.7570(3) 0.6018(4) 0.0690(18) Uani 1 1 d . . .
H55A H 0.6858 0.7704 0.6317 0.083 Uiso 1 1 calc R . .
C56 C 0.7177(4) 0.7182(3) 0.5533(4) 0.0668(18) Uani 1 1 d . . .
H56A H 0.6494 0.7059 0.5506 0.080 Uiso 1 1 calc R . .
C61 C 0.6477(5) 0.6535(3) 0.4186(3) 0.0707(18) Uani 1 1 d . . .
C62 C 0.6139(5) 0.6985(3) 0.3887(4) 0.098(3) Uani 1 1 d . . .
H62A H 0.6598 0.7259 0.3901 0.118 Uiso 1 1 calc R . .
C63 C 0.5167(5) 0.7057(3) 0.3569(4) 0.094(2) Uani 1 1 d . . .
H63A H 0.4978 0.7375 0.3382 0.113 Uiso 1 1 calc R . .
C64 C 0.4484(5) 0.6672(3) 0.3525(3) 0.0693(18) Uani 1 1 d . . .
H64A H 0.3815 0.6717 0.3314 0.083 Uiso 1 1 calc R . .
C65 C 0.4803(5) 0.6218(2) 0.3798(3) 0.0630(16) Uani 1 1 d . . .
H65A H 0.4354 0.5941 0.3760 0.076 Uiso 1 1 calc R . .
C66 C 0.5766(5) 0.6158(2) 0.4128(3) 0.0633(16) Uani 1 1 d . . .
H66A H 0.5945 0.5841 0.4324 0.076 Uiso 1 1 calc R . .
B1 B 0.7629(6) 0.6466(3) 0.4579(4) 0.078(2) Uani 1 1 d . . .
C71 C 0.2321(3) 0.93803(18) 0.4158(3) 0.0405(11) Uiso 1 1 d . . .
C72 C 0.2009(5) 0.9467(3) 0.3421(4) 0.0386(18) Uiso 0.645(4) 1 d P A 1
H72A H 0.1893 0.9181 0.3116 0.046 Uiso 0.645(4) 1 calc PR A 1
C73 C 0.1851(6) 0.9918(3) 0.3083(5) 0.043(2) Uiso 0.645(4) 1 d P A 1
H73A H 0.1637 0.9932 0.2569 0.051 Uiso 0.645(4) 1 calc PR A 1
C74 C 0.2002(6) 1.0363(4) 0.3488(5) 0.047(2) Uiso 0.645(4) 1 d P A 1
H74A H 0.1921 1.0679 0.3255 0.057 Uiso 0.645(4) 1 calc PR A 1
C75 C 0.2276(6) 1.0319(3) 0.4247(4) 0.047(2) Uiso 0.645(4) 1 d P A 1
H75A H 0.2364 1.0609 0.4545 0.057 Uiso 0.645(4) 1 calc PR A 1
C76 C 0.2422(5) 0.9858(3) 0.4573(4) 0.0433(19) Uiso 0.645(4) 1 d P A 1
H76A H 0.2597 0.9845 0.5094 0.052 Uiso 0.645(4) 1 calc PR A 1
C72A C 0.1339(10) 0.9538(5) 0.3937(7) 0.039(3) Uiso 0.355(4) 1 d P A 2
H72B H 0.0751 0.9357 0.4087 0.047 Uiso 0.355(4) 1 calc PR A 2
C73A C 0.1227(11) 0.9954(6) 0.3504(8) 0.047(4) Uiso 0.355(4) 1 d P A 2
H73B H 0.0554 1.0073 0.3395 0.057 Uiso 0.355(4) 1 calc PR A 2
C74A C 0.2015(10) 1.0195(7) 0.3234(9) 0.035(3) Uiso 0.355(4) 1 d P A 2
H74B H 0.1916 1.0486 0.2938 0.042 Uiso 0.355(4) 1 calc PR A 2
C75A C 0.3012(11) 1.0014(6) 0.3391(8) 0.052(4) Uiso 0.355(4) 1 d P A 2
H75B H 0.3591 1.0185 0.3201 0.062 Uiso 0.355(4) 1 calc PR A 2
C76A C 0.3150(11) 0.9594(6) 0.3817(8) 0.048(4) Uiso 0.355(4) 1 d P A 2
H76B H 0.3814 0.9452 0.3875 0.058 Uiso 0.355(4) 1 calc PR A 2
C81 C 0.3704(3) 0.8822(2) 0.4951(3) 0.0438(12) Uani 1 1 d . . .
C82 C 0.4442(5) 0.9244(3) 0.4937(4) 0.0408(18) Uiso 0.645(4) 1 d P A 1
H82A H 0.4254 0.9543 0.4685 0.049 Uiso 0.645(4) 1 calc PR A 1
C83 C 0.5407(6) 0.9208(3) 0.5290(5) 0.048(2) Uiso 0.645(4) 1 d P A 1
H83A H 0.5870 0.9481 0.5304 0.058 Uiso 0.645(4) 1 calc PR A 1
C84 C 0.5674(4) 0.8725(2) 0.5641(3) 0.0570(16) Uani 1 1 d . A 1
H84 H 0.6334 0.8681 0.5866 0.068 Uiso 1 1 calc R A 1
C85 C 0.5041(6) 0.8373(4) 0.5647(5) 0.046(2) Uiso 0.645(4) 1 d P A 1
H85A H 0.5219 0.8071 0.5894 0.055 Uiso 0.645(4) 1 calc PR A 1
C86 C 0.4084(5) 0.8420(3) 0.5297(4) 0.047(2) Uiso 0.645(4) 1 d P A 1
H86B H 0.3653 0.8135 0.5304 0.057 Uiso 0.645(4) 1 calc PR A 1
C82A C 0.4196(5) 0.9154(3) 0.5282(4) 0.035(3) Uiso 0.355(4) 1 d PR A 2
H82B H 0.3877 0.9470 0.5318 0.042 Uiso 0.355(4) 1 calc PR A 2
C83A C 0.5183(10) 0.9105(6) 0.5609(8) 0.034(3) Uiso 0.355(4) 1 d P A 2
H83B H 0.5487 0.9395 0.5822 0.041 Uiso 0.355(4) 1 calc PR A 2
C85A C 0.5108(9) 0.8246(6) 0.5330(8) 0.034(3) Uiso 0.355(4) 1 d P A 2
H85B H 0.5428 0.7929 0.5362 0.041 Uiso 0.355(4) 1 calc PR A 2
C86A C 0.4145(9) 0.8295(5) 0.5012(8) 0.031(3) Uiso 0.355(4) 1 d P A 2
H86C H 0.3768 0.8015 0.4837 0.037 Uiso 0.355(4) 1 calc PR A 2
C91 C 0.1733(4) 0.8870(2) 0.5351(3) 0.0468(13) Uani 1 1 d . . .
C92 C 0.2054(4) 0.8971(2) 0.6092(3) 0.0515(14) Uani 1 1 d . A .
H92A H 0.2764 0.9024 0.6191 0.062 Uiso 1 1 calc R . .
C93 C 0.1385(5) 0.8996(2) 0.6690(3) 0.0610(16) Uani 1 1 d . . .
H93A H 0.1644 0.9058 0.7184 0.073 Uiso 1 1 calc R A .
C94 C 0.0343(4) 0.8931(2) 0.6570(3) 0.0592(15) Uani 1 1 d . A .
H94A H -0.0121 0.8950 0.6976 0.071 Uiso 1 1 calc R . .
C95 C -0.0010(4) 0.8839(2) 0.5844(3) 0.0579(15) Uani 1 1 d . . .
H95A H -0.0724 0.8795 0.5751 0.070 Uiso 1 1 calc R A .
C96 C 0.0661(4) 0.8809(2) 0.5251(3) 0.0537(14) Uani 1 1 d . A .
H96A H 0.0393 0.8745 0.4760 0.064 Uiso 1 1 calc R . .
C101 C 0.2303(3) 0.83727(19) 0.4090(3) 0.0418(12) Uani 1 1 d . . .
C102 C 0.1786(4) 0.7943(2) 0.4323(3) 0.0507(14) Uani 1 1 d . A .
H10X H 0.1494 0.7940 0.4809 0.061 Uiso 1 1 calc R . .
C103 C 0.1683(4) 0.7519(2) 0.3873(3) 0.0589(15) Uani 1 1 d . . .
H10Y H 0.1335 0.7234 0.4057 0.071 Uiso 1 1 calc R A .
C104 C 0.2085(4) 0.7515(2) 0.3165(3) 0.0589(15) Uani 1 1 d . A .
H10Z H 0.2003 0.7232 0.2850 0.071 Uiso 1 1 calc R . .
C105 C 0.2613(4) 0.7928(2) 0.2914(3) 0.0600(15) Uani 1 1 d . . .
H10G H 0.2904 0.7926 0.2427 0.072 Uiso 1 1 calc R A .
C106 C 0.2720(4) 0.8344(2) 0.3367(3) 0.0507(13) Uani 1 1 d . A .
H10H H 0.3090 0.8621 0.3182 0.061 Uiso 1 1 calc R . .
B2 B 0.2517(4) 0.8858(2) 0.4631(3) 0.0428(14) Uani 1 1 d . A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 173.4(5) . . ?
N3 Fe1 N4A 163.4(6) . . ?
N4 Fe1 N4A 16.3(5) . . ?
N3 Fe1 N2 90.01(18) . . ?
N4 Fe1 N2 83.5(5) . . ?
N4A Fe1 N2 88.1(7) . . ?
N3 Fe1 N1 85.5(2) . . ?
N4 Fe1 N1 92.8(4) . . ?
N4A Fe1 N1 77.9(6) . . ?
N2 Fe1 N1 82.8(2) . . ?
N3 Fe1 P2 94.64(15) . . ?
N4 Fe1 P2 85.3(3) . . ?
N4A Fe1 P2 101.4(5) . . ?
N2 Fe1 P2 82.44(15) . . ?
N1 Fe1 P2 165.22(15) . . ?
N3 Fe1 P1 88.21(13) . . ?
N4 Fe1 P1 97.9(4) . . ?
N4A Fe1 P1 89.5(6) . . ?
N2 Fe1 P1 165.49(15) . . ?
N1 Fe1 P1 82.73(15) . . ?
P2 Fe1 P1 112.05(6) . . ?
C14 P1 C11 103.3(3) . . ?
C14 P1 C4 98.2(4) . . ?
C11 P1 C4 103.5(4) . . ?
C14 P1 Fe1 121.81(19) . . ?
C11 P1 Fe1 125.7(3) . . ?
C4 P1 Fe1 98.5(2) . . ?
C20 P2 C17 103.0(3) . . ?
C20 P2 C6 104.9(2) . . ?
C17 P2 C6 101.1(3) . . ?
C20 P2 Fe1 124.2(2) . . ?
C17 P2 Fe1 121.6(2) . . ?
C6 P2 Fe1 98.0(2) . . ?
C3 N1 C2 121.4(5) . . ?
C3 N1 Fe1 125.4(4) . . ?
C2 N1 Fe1 112.9(4) . . ?
C5 N2 C1 122.3(5) . . ?
C5 N2 Fe1 123.9(4) . . ?
C1 N2 Fe1 113.4(3) . . ?
C7 N3 Fe1 172.6(5) . . ?
N2 C1 C2 106.9(5) . . ?
N1 C2 C1 106.9(5) . . ?
N1 C3 C4 118.7(6) . . ?
C3 C4 P1 109.0(4) . . ?
N2 C5 C6 119.7(5) . . ?
C5 C6 P2 107.8(4) . . ?
N3 C7 C8 178.2(8) . . ?
C9 N4 Fe1 169.8(13) . . ?
N4 C9 C10 177.2(12) . . ?
C9A N4A Fe1 172(2) . . ?
N4A C9A C10A 176(2) . . ?
C12 C11 C13 116.9(7) . . ?
C12 C11 P1 113.3(6) . . ?
C13 C11 P1 111.7(5) . . ?
C16 C14 C15 98.7(8) . . ?
C16 C14 P1 113.6(5) . . ?
C15 C14 P1 122.1(6) . . ?
C18 C17 C19 111.2(5) . . ?
C18 C17 P2 114.2(5) . . ?
C19 C17 P2 111.5(4) . . ?
C21 C20 C22 107.9(6) . . ?
C21 C20 P2 115.2(5) . . ?
C22 C20 P2 113.4(4) . . ?
C36 C31 C32 112.7(7) . . ?
C36 C31 B1 124.4(6) . . ?
C32 C31 B1 122.7(6) . . ?
C33 C32 C31 124.2(7) . . ?
C32 C33 C34 119.7(8) . . ?
C35 C34 C33 118.6(9) . . ?
C34 C35 C36 121.7(8) . . ?
C31 C36 C35 123.0(7) . . ?
C42 C41 C46 116.0(7) . . ?
C42 C41 B1 121.4(7) . . ?
C46 C41 B1 122.6(7) . . ?
C41 C42 C43 122.9(7) . . ?
C44 C43 C42 119.4(8) . . ?
C45 C44 C43 119.7(8) . . ?
C44 C45 C46 121.2(8) . . ?
C41 C46 C45 120.8(8) . . ?
C56 C51 C52 113.8(7) . . ?
C56 C51 B1 120.7(6) . . ?
C52 C51 B1 125.4(7) . . ?
C53 C52 C51 123.5(7) . . ?
C52 C53 C54 121.1(6) . . ?
C53 C54 C55 117.8(7) . . ?
C56 C55 C54 120.2(6) . . ?
C55 C56 C51 123.7(6) . . ?
C66 C61 C62 114.0(5) . . ?
C66 C61 B1 123.5(6) . . ?
C62 C61 B1 122.5(6) . . ?
C61 C62 C63 123.7(6) . . ?
C64 C63 C62 120.4(6) . . ?
C63 C64 C65 117.4(6) . . ?
C64 C65 C66 121.3(6) . . ?
C61 C66 C65 123.2(6) . . ?
C41 B1 C51 108.4(5) . . ?
C41 B1 C31 108.9(6) . . ?
C51 B1 C31 109.7(6) . . ?
C41 B1 C61 110.9(6) . . ?
C51 B1 C61 109.4(6) . . ?
C31 B1 C61 109.6(5) . . ?
C76A C71 C72 74.4(7) . . ?
C76A C71 C72A 118.1(9) . . ?
C72 C71 C72A 55.3(6) . . ?
C76A C71 C76 78.1(7) . . ?
C72 C71 C76 110.2(5) . . ?
C72A C71 C76 87.1(7) . . ?
C76A C71 B2 117.7(7) . . ?
C72 C71 B2 131.5(5) . . ?
C72A C71 B2 122.2(7) . . ?
C76 C71 B2 118.2(5) . . ?
C73 C72 C71 127.1(7) . . ?
C72 C73 C74 120.7(7) . . ?
C75 C74 C73 116.9(8) . . ?
C76 C75 C74 120.9(8) . . ?
C75 C76 C71 124.0(7) . . ?
C73A C72A C71 119.8(11) . . ?
C74A C73A C72A 122.4(14) . . ?
C73A C74A C75A 118.7(15) . . ?
C76A C75A C74A 120.4(14) . . ?
C75A C76A C71 119.5(12) . . ?
C82A C81 C86 100.4(5) . . ?
C82A C81 C82 29.6(4) . . ?
C86 C81 C82 113.1(5) . . ?
C82A C81 C86A 116.2(6) . . ?
C86 C81 C86A 23.4(5) . . ?
C82 C81 C86A 117.7(6) . . ?
C82A C81 B2 126.7(5) . . ?
C86 C81 B2 123.1(5) . . ?
C82 C81 B2 123.7(5) . . ?
C86A C81 B2 115.3(6) . . ?
C83 C82 C81 121.1(7) . . ?
C82 C83 C84 116.9(7) . . ?
C85 C84 C83 121.1(6) . . ?
C84 C85 C86 120.7(8) . . ?
C81 C86 C85 127.1(7) . . ?
C81 C82A C83A 126.1(9) . . ?
C85A C86A C81 117.2(12) . . ?
C92 C91 C96 114.7(5) . . ?
C92 C91 B2 123.6(4) . . ?
C96 C91 B2 121.6(4) . . ?
C93 C92 C91 123.3(5) . . ?
C94 C93 C92 120.3(5) . . ?
C93 C94 C95 118.4(5) . . ?
C96 C95 C94 121.1(5) . . ?
C95 C96 C91 122.2(5) . . ?
C106 C101 C102 114.8(5) . . ?
C106 C101 B2 121.0(4) . . ?
C102 C101 B2 124.0(4) . . ?
C103 C102 C101 123.1(5) . . ?
C104 C103 C102 119.7(5) . . ?
C103 C104 C105 119.3(6) . . ?
C104 C105 C106 120.4(6) . . ?
C105 C106 C101 122.7(5) . . ?
C81 B2 C101 107.8(4) . . ?
C81 B2 C91 109.0(4) . . ?
C101 B2 C91 111.6(4) . . ?
C81 B2 C71 111.1(4) . . ?
C101 B2 C71 110.8(4) . . ?
C91 B2 C71 106.5(4) . . ?
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 1.910(5) . ?
Fe1 N4 1.912(18) . ?
Fe1 N4A 1.94(3) . ?
Fe1 N2 1.962(4) . ?
Fe1 N1 1.962(5) . ?
Fe1 P2 2.2754(17) . ?
Fe1 P1 2.2814(16) . ?
P1 C14 1.810(7) . ?
P1 C11 1.857(6) . ?
P1 C4 1.860(7) . ?
P2 C20 1.849(6) . ?
P2 C17 1.849(6) . ?
P2 C6 1.849(5) . ?
N1 C3 1.274(7) . ?
N1 C2 1.484(7) . ?
N2 C5 1.268(7) . ?
N2 C1 1.472(7) . ?
N3 C7 1.146(7) . ?
C1 C2 1.508(9) . ?
C3 C4 1.504(9) . ?
C5 C6 1.498(8) . ?
C7 C8 1.470(9) . ?
N4 C9 1.171(18) . ?
C9 C10 1.453(13) . ?
N4A C9A 1.11(3) . ?
C9A C10A 1.45(2) . ?
C11 C12 1.464(12) . ?
C11 C13 1.530(12) . ?
C14 C16 1.423(10) . ?
C14 C15 1.550(10) . ?
C17 C18 1.526(8) . ?
C17 C19 1.544(7) . ?
C20 C21 1.488(10) . ?
C20 C22 1.503(8) . ?
C31 C36 1.391(9) . ?
C31 C32 1.421(10) . ?
C31 B1 1.646(11) . ?
C32 C33 1.376(11) . ?
C33 C34 1.382(12) . ?
C34 C35 1.341(11) . ?
C35 C36 1.397(10) . ?
C41 C42 1.395(10) . ?
C41 C46 1.398(10) . ?
C41 B1 1.629(11) . ?
C42 C43 1.395(10) . ?
C43 C44 1.369(11) . ?
C44 C45 1.362(11) . ?
C45 C46 1.404(10) . ?
C51 C56 1.400(9) . ?
C51 C52 1.414(9) . ?
C51 B1 1.635(11) . ?
C52 C53 1.363(10) . ?
C53 C54 1.382(10) . ?
C54 C55 1.397(8) . ?
C55 C56 1.379(9) . ?
C61 C66 1.377(8) . ?
C61 C62 1.390(9) . ?
C61 B1 1.655(9) . ?
C62 C63 1.390(8) . ?
C63 C64 1.366(9) . ?
C64 C65 1.376(8) . ?
C65 C66 1.385(8) . ?
C71 C76A 1.374(15) . ?
C71 C72 1.385(8) . ?
C71 C72A 1.399(13) . ?
C71 C76 1.485(9) . ?
C71 B2 1.656(8) . ?
C72 C73 1.370(11) . ?
C73 C74 1.409(13) . ?
C74 C75 1.394(11) . ?
C75 C76 1.380(11) . ?
C72A C73A 1.363(19) . ?
C73A C74A 1.31(2) . ?
C74A C75A 1.410(19) . ?
C75A C76A 1.37(2) . ?
C81 C82A 1.241(9) . ?
C81 C86 1.335(9) . ?
C81 C82 1.488(9) . ?
C81 C86A 1.533(14) . ?
C81 B2 1.641(7) . ?
C82 C83 1.398(10) . ?
C83 C84 1.481(11) . ?
C84 C85 1.257(10) . ?
C85 C86 1.390(10) . ?
C82A C83A 1.407(14) . ?
C85A C86A 1.373(17) . ?
C91 C92 1.402(7) . ?
C91 C96 1.414(7) . ?
C91 B2 1.650(7) . ?
C92 C93 1.387(7) . ?
C93 C94 1.382(8) . ?
C94 C95 1.384(8) . ?
C95 C96 1.383(7) . ?
C101 C106 1.404(7) . ?
C101 C102 1.404(7) . ?
C101 B2 1.643(8) . ?
C102 C103 1.399(8) . ?
C103 C104 1.371(8) . ?
C104 C105 1.384(8) . ?
C105 C106 1.385(8) . ?
