#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314672.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_4314672
loop_
_publ_author_name
'Paraskevi O. Lagaditis'
'Alexandre A. Mikhailine'
'Alan J. Lough'
'Robert H. Morris'
_publ_section_title
;
 Template Synthesis of Iron(II) Complexes Containing Tridentate P-N-S,
 P-N-P, P-N-N, and Tetradentate P-N-N-P Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1094
_journal_page_last               1102
_journal_paper_doi               10.1021/ic901945c
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C38 H66 Fe N4 P2, 2(C24 H20 B), C4 H10 O'
_chemical_formula_sum            'C90 H116 B2 Fe N4 O P2'
_chemical_formula_weight         1409.28
_chemical_name_systematic
; 
 ? 
;
_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                   12.8806(3)
_cell_length_b                   20.8835(4)
_cell_length_c                   30.1708(7)
_cell_measurement_reflns_used    37207
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     8115.7(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            37207
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.034(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         18309
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0654
_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)+(0.0870P)²+1.8950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                11982
_reflns_number_total             18309
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic901945c_si_001_4.cif
_cod_data_source_block           6b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               4314672
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27548(4) 0.49492(2) 0.404960(16) 0.02582(13) Uani 1 1 d . . .
P1 P 0.29157(9) 0.41026(4) 0.35703(3) 0.0289(2) Uani 1 1 d . . .
P2 P 0.12208(8) 0.54735(4) 0.39594(3) 0.0303(2) Uani 1 1 d . . .
N1 N 0.4147(3) 0.46614(14) 0.42334(10) 0.0288(7) Uani 1 1 d . . .
N2 N 0.2973(2) 0.55886(13) 0.45212(10) 0.0279(7) Uani 1 1 d . . .
N3 N 0.3338(3) 0.55597(14) 0.36402(10) 0.0284(7) Uani 1 1 d . . .
N4 N 0.2210(3) 0.44010(13) 0.45003(10) 0.0284(7) Uani 1 1 d . . .
C1 C 0.3893(3) 0.36486(17) 0.38898(13) 0.0318(9) Uani 1 1 d . . .
H1A H 0.3543 0.3331 0.4082 0.038 Uiso 1 1 calc R . .
H1B H 0.4359 0.3416 0.3685 0.038 Uiso 1 1 calc R . .
C2 C 0.4503(3) 0.40981(17) 0.41640(12) 0.0293(9) Uani 1 1 d . . .
H2A H 0.5150 0.3971 0.4287 0.035 Uiso 1 1 calc R . .
C3 C 0.4681(3) 0.51386(17) 0.45168(12) 0.0281(8) Uani 1 1 d . . .
H3A H 0.4928 0.5490 0.4318 0.034 Uiso 1 1 calc R . .
C4 C 0.5619(3) 0.4907(2) 0.47810(14) 0.0393(10) Uani 1 1 d . . .
H4A H 0.6168 0.4761 0.4575 0.047 Uiso 1 1 calc R . .
H4B H 0.5415 0.4541 0.4970 0.047 Uiso 1 1 calc R . .
C5 C 0.6039(3) 0.5451(2) 0.50719(15) 0.0445(11) Uani 1 1 d . . .
H5A H 0.6610 0.5286 0.5259 0.053 Uiso 1 1 calc R . .
H5B H 0.6324 0.5793 0.4880 0.053 Uiso 1 1 calc R . .
C6 C 0.5202(4) 0.5727(2) 0.53637(14) 0.0406(10) Uani 1 1 d . . .
H6A H 0.5494 0.6086 0.5538 0.049 Uiso 1 1 calc R . .
H6B H 0.4965 0.5395 0.5575 0.049 Uiso 1 1 calc R . .
C7 C 0.4274(3) 0.59673(18) 0.50971(13) 0.0329(9) Uani 1 1 d . . .
H7A H 0.3729 0.6126 0.5301 0.039 Uiso 1 1 calc R . .
H7B H 0.4491 0.6326 0.4904 0.039 Uiso 1 1 calc R . .
C8 C 0.3850(3) 0.54238(18) 0.48169(12) 0.0311(9) Uani 1 1 d . . .
H8A H 0.3609 0.5079 0.5023 0.037 Uiso 1 1 calc R . .
C9 C 0.2437(3) 0.60971(17) 0.45578(14) 0.0336(9) Uani 1 1 d . . .
H9A H 0.2565 0.6387 0.4794 0.040 Uiso 1 1 calc R . .
C10 C 0.1613(3) 0.62330(19) 0.42296(15) 0.0372(10) Uani 1 1 d . . .
H10A H 0.1874 0.6538 0.4004 0.045 Uiso 1 1 calc R . .
H10B H 0.1008 0.6430 0.4379 0.045 Uiso 1 1 calc R . .
C11 C 0.3597(3) 0.41901(18) 0.30309(13) 0.0351(10) Uani 1 1 d . . .
H11A H 0.3705 0.3744 0.2920 0.042 Uiso 1 1 calc R . .
C12 C 0.4680(3) 0.4484(2) 0.30588(14) 0.0410(11) Uani 1 1 d . . .
H12A H 0.5105 0.4241 0.3274 0.049 Uiso 1 1 calc R . .
H12B H 0.4627 0.4932 0.3164 0.049 Uiso 1 1 calc R . .
C13 C 0.5206(4) 0.4470(2) 0.26012(14) 0.0486(12) Uani 1 1 d . . .
H13A H 0.5886 0.4690 0.2620 0.058 Uiso 1 1 calc R . .
H13B H 0.5334 0.4020 0.2513 0.058 Uiso 1 1 calc R . .
C14 C 0.4543(4) 0.4793(2) 0.22526(15) 0.0551(14) Uani 1 1 d . . .
H14A H 0.4489 0.5255 0.2321 0.066 Uiso 1 1 calc R . .
H14B H 0.4883 0.4749 0.1960 0.066 Uiso 1 1 calc R . .
C15 C 0.3474(4) 0.4509(2) 0.22301(15) 0.0567(14) Uani 1 1 d . . .
H15A H 0.3522 0.4061 0.2126 0.068 Uiso 1 1 calc R . .
H15B H 0.3053 0.4752 0.2013 0.068 Uiso 1 1 calc R . .
C16 C 0.2940(4) 0.4524(2) 0.26769(13) 0.0435(11) Uani 1 1 d . . .
H16A H 0.2258 0.4308 0.2654 0.052 Uiso 1 1 calc R . .
H16B H 0.2817 0.4974 0.2765 0.052 Uiso 1 1 calc R . .
C17 C 0.3669(3) 0.59500(18) 0.34162(13) 0.0326(9) Uani 1 1 d . . .
C18 C 0.4093(4) 0.6430(2) 0.31122(15) 0.0435(11) Uani 1 1 d . . .
H18A H 0.4844 0.6369 0.3083 0.065 Uiso 1 1 calc R . .
H18B H 0.3953 0.6860 0.3229 0.065 Uiso 1 1 calc R . .
H18C H 0.3764 0.6384 0.2821 0.065 Uiso 1 1 calc R . .
C19 C 0.1887(3) 0.41028(17) 0.47879(13) 0.0332(9) Uani 1 1 d . . .
C20 C 0.1403(4) 0.3718(2) 0.51269(14) 0.0489(12) Uani 1 1 d . . .
H20A H 0.0725 0.3901 0.5202 0.073 Uiso 1 1 calc R . .
H20B H 0.1845 0.3712 0.5391 0.073 Uiso 1 1 calc R . .
H20C H 0.1311 0.3280 0.5017 0.073 Uiso 1 1 calc R . .
C21 C 0.1885(3) 0.35067(17) 0.34487(13) 0.0338(9) Uani 1 1 d . . .
H21A H 0.1326 0.3745 0.3288 0.041 Uiso 1 1 calc R . .
C22 C 0.1381(4) 0.3245(2) 0.38723(15) 0.0438(11) Uani 1 1 d . . .
H22A H 0.1147 0.3607 0.4059 0.053 Uiso 1 1 calc R . .
H22B H 0.1903 0.2999 0.4043 0.053 Uiso 1 1 calc R . .
C23 C 0.0448(4) 0.2810(2) 0.37657(16) 0.0508(12) Uani 1 1 d . . .
H23A H 0.0146 0.2645 0.4045 0.061 Uiso 1 1 calc R . .
H23B H -0.0092 0.3062 0.3610 0.061 Uiso 1 1 calc R . .
C24 C 0.0782(5) 0.2252(2) 0.34762(19) 0.0655(16) Uani 1 1 d . . .
H24A H 0.0169 0.1990 0.3398 0.079 Uiso 1 1 calc R . .
H24B H 0.1275 0.1977 0.3641 0.079 Uiso 1 1 calc R . .
C25 C 0.1298(5) 0.2499(2) 0.30547(18) 0.0646(16) Uani 1 1 d . . .
H25A H 0.1556 0.2130 0.2881 0.078 Uiso 1 1 calc R . .
H25B H 0.0773 0.2725 0.2873 0.078 Uiso 1 1 calc R . .
C26 C 0.2196(4) 0.2951(2) 0.31471(16) 0.0509(12) Uani 1 1 d . . .
H26A H 0.2457 0.3124 0.2863 0.061 Uiso 1 1 calc R . .
H26B H 0.2767 0.2708 0.3288 0.061 Uiso 1 1 calc R . .
C31 C 0.0841(3) 0.57436(19) 0.34008(14) 0.0360(10) Uani 1 1 d . . .
H31A H 0.1504 0.5874 0.3254 0.043 Uiso 1 1 calc R . .
C32 C 0.0401(4) 0.5210(2) 0.31105(13) 0.0433(11) Uani 1 1 d . . .
H32A H -0.0297 0.5088 0.3220 0.052 Uiso 1 1 calc R . .
H32B H 0.0855 0.4829 0.3129 0.052 Uiso 1 1 calc R . .
C33 C 0.0322(4) 0.5429(2) 0.26280(15) 0.0550(13) Uani 1 1 d . . .
H33A H 0.0009 0.5083 0.2447 0.066 Uiso 1 1 calc R . .
H33B H 0.1026 0.5516 0.2511 0.066 Uiso 1 1 calc R . .
C34 C -0.0342(4) 0.6034(2) 0.25915(16) 0.0560(13) Uani 1 1 d . . .
H34A H -0.0330 0.6189 0.2281 0.067 Uiso 1 1 calc R . .
H34B H -0.1070 0.5929 0.2668 0.067 Uiso 1 1 calc R . .
C35 C 0.0044(4) 0.6562(2) 0.28963(19) 0.0608(15) Uani 1 1 d . . .
H35A H -0.0442 0.6928 0.2883 0.073 Uiso 1 1 calc R . .
H35B H 0.0731 0.6712 0.2792 0.073 Uiso 1 1 calc R . .
C36 C 0.0138(4) 0.6334(2) 0.33734(16) 0.0489(12) Uani 1 1 d . . .
H36A H -0.0559 0.6228 0.3490 0.059 Uiso 1 1 calc R . .
H36B H 0.0432 0.6682 0.3558 0.059 Uiso 1 1 calc R . .
C41 C -0.0009(3) 0.5277(2) 0.42408(14) 0.0367(10) Uani 1 1 d . . .
H41A H -0.0540 0.5578 0.4118 0.044 Uiso 1 1 calc R . .
C42 C 0.0007(4) 0.5393(2) 0.47465(15) 0.0481(12) Uani 1 1 d . . .
H42A H 0.0520 0.5105 0.4887 0.058 Uiso 1 1 calc R . .
H42B H 0.0217 0.5841 0.4808 0.058 Uiso 1 1 calc R . .
C43 C -0.1079(4) 0.5268(3) 0.49438(16) 0.0532(13) Uani 1 1 d . . .
H43A H -0.1053 0.5329 0.5269 0.064 Uiso 1 1 calc R . .
H43B H -0.1577 0.5582 0.4821 0.064 Uiso 1 1 calc R . .
C44 C -0.1456(4) 0.4600(3) 0.48430(15) 0.0530(13) Uani 1 1 d . . .
H44A H -0.2158 0.4539 0.4969 0.064 Uiso 1 1 calc R . .
H44B H -0.0985 0.4283 0.4981 0.064 Uiso 1 1 calc R . .
C45 C -0.1489(4) 0.4494(3) 0.43446(16) 0.0573(14) Uani 1 1 d . . .
H45A H -0.1994 0.4793 0.4209 0.069 Uiso 1 1 calc R . .
H45B H -0.1719 0.4052 0.4281 0.069 Uiso 1 1 calc R . .
C46 C -0.0401(4) 0.4606(2) 0.41403(15) 0.0451(11) Uani 1 1 d . . .
H46A H 0.0093 0.4288 0.4262 0.054 Uiso 1 1 calc R . .
H46B H -0.0436 0.4545 0.3815 0.054 Uiso 1 1 calc R . .
B1 B 0.6737(5) 0.2364(2) 0.36607(17) 0.0430(13) Uani 1 1 d . . .
C51 C 0.6313(5) 0.2588(2) 0.41567(16) 0.0551(14) Uani 1 1 d . . .
C52 C 0.5304(5) 0.2459(3) 0.43137(19) 0.0709(18) Uani 1 1 d . . .
H52A H 0.4827 0.2239 0.4128 0.085 Uiso 1 1 calc R . .
C53 C 0.4993(7) 0.2648(4) 0.4736(3) 0.104(3) Uani 1 1 d . . .
H53A H 0.4302 0.2562 0.4828 0.125 Uiso 1 1 calc R . .
C54 C 0.5651(10) 0.2955(4) 0.5021(3) 0.128(5) Uani 1 1 d . . .
H54A H 0.5428 0.3063 0.5312 0.153 Uiso 1 1 calc R . .
C55 C 0.6656(8) 0.3106(2) 0.48817(19) 0.096(3) Uani 1 1 d . . .
H55 H 0.7126 0.3325 0.5071 0.116 Uiso 1 1 calc R . .
C56 C 0.6944(6) 0.2924(2) 0.44535(16) 0.0682(17) Uani 1 1 d . . .
H56A H 0.7621 0.3038 0.4356 0.082 Uiso 1 1 calc R . .
C61 C 0.5768(4) 0.2146(2) 0.33469(16) 0.0437(11) Uani 1 1 d . . .
C62 C 0.5401(4) 0.2494(2) 0.29892(14) 0.0420(11) Uani 1 1 d . . .
H62A H 0.5726 0.2892 0.2925 0.050 Uiso 1 1 calc R . .
C63 C 0.4591(4) 0.2299(2) 0.27191(16) 0.0491(12) Uani 1 1 d . . .
H63A H 0.4381 0.2558 0.2476 0.059 Uiso 1 1 calc R . .
C64 C 0.4089(4) 0.1728(3) 0.2803(2) 0.0603(15) Uani 1 1 d . . .
H64A H 0.3524 0.1590 0.2625 0.072 Uiso 1 1 calc R . .
C65 C 0.4441(5) 0.1357(3) 0.3162(2) 0.0719(17) Uani 1 1 d . . .
H65A H 0.4111 0.0961 0.3227 0.086 Uiso 1 1 calc R . .
C66 C 0.5252(4) 0.1560(2) 0.3416(2) 0.0646(16) Uani 1 1 d . . .
H66A H 0.5480 0.1292 0.3652 0.078 Uiso 1 1 calc R . .
C71 C 0.7347(4) 0.2970(2) 0.34188(14) 0.0410(11) Uani 1 1 d . . .
C72 C 0.7073(4) 0.3612(2) 0.34927(15) 0.0502(12) Uani 1 1 d . . .
H72A H 0.6562 0.3702 0.3711 0.060 Uiso 1 1 calc R . .
C73 C 0.7503(5) 0.4117(2) 0.32661(17) 0.0628(16) Uani 1 1 d . . .
H73A H 0.7284 0.4542 0.3327 0.075 Uiso 1 1 calc R . .
C74 C 0.8243(5) 0.4007(3) 0.29543(17) 0.0657(17) Uani 1 1 d . . .
H74A H 0.8546 0.4353 0.2796 0.079 Uiso 1 1 calc R . .
C75 C 0.8547(4) 0.3387(3) 0.28706(17) 0.0627(16) Uani 1 1 d . . .
H75A H 0.9068 0.3307 0.2655 0.075 Uiso 1 1 calc R . .
C76 C 0.8108(4) 0.2884(2) 0.30949(15) 0.0507(12) Uani 1 1 d . . .
H76A H 0.8330 0.2461 0.3027 0.061 Uiso 1 1 calc R . .
C81 C 0.7563(3) 0.17609(19) 0.37170(14) 0.0404(11) Uani 1 1 d . . .
C82 C 0.7685(4) 0.1300(2) 0.33872(14) 0.0485(12) Uani 1 1 d . . .
H82A H 0.7257 0.1321 0.3131 0.058 Uiso 1 1 calc R . .
C83 C 0.8422(4) 0.0804(2) 0.34205(17) 0.0538(13) Uani 1 1 d . . .
H83A H 0.8483 0.0505 0.3185 0.065 Uiso 1 1 calc R . .
C84 C 0.9048(4) 0.0743(2) 0.37801(18) 0.0554(13) Uani 1 1 d . . .
H84A H 0.9541 0.0405 0.3799 0.066 Uiso 1 1 calc R . .
C85 C 0.8947(4) 0.1182(2) 0.41157(18) 0.0548(13) Uani 1 1 d . . .
H85A H 0.9365 0.1146 0.4374 0.066 Uiso 1 1 calc R . .
C86 C 0.8234(4) 0.1681(2) 0.40790(16) 0.0473(11) Uani 1 1 d . . .
H86A H 0.8200 0.1985 0.4313 0.057 Uiso 1 1 calc R . .
B2 B 0.5152(4) 0.7953(2) 0.40987(17) 0.0394(12) Uani 1 1 d . . .
C91 C 0.4107(3) 0.79239(19) 0.37874(14) 0.0358(10) Uani 1 1 d . . .
C92 C 0.3160(4) 0.7643(2) 0.39048(15) 0.0443(11) Uani 1 1 d . . .
H92A H 0.3094 0.7462 0.4192 0.053 Uiso 1 1 calc R . .
C93 C 0.2315(4) 0.7617(2) 0.36220(15) 0.0497(12) Uani 1 1 d . . .
H93A H 0.1683 0.7433 0.3722 0.060 Uiso 1 1 calc R . .
C94 C 0.2383(4) 0.7859(2) 0.31919(16) 0.0481(12) Uani 1 1 d . . .
H94A H 0.1805 0.7840 0.2997 0.058 Uiso 1 1 calc R . .
C95 C 0.3322(4) 0.8130(2) 0.30549(14) 0.0428(11) Uani 1 1 d . . .
H95A H 0.3399 0.8288 0.2762 0.051 Uiso 1 1 calc R . .
C96 C 0.4135(4) 0.8165(2) 0.33515(14) 0.0419(11) Uani 1 1 d . . .
H96A H 0.4757 0.8365 0.3255 0.050 Uiso 1 1 calc R . .
C101 C 0.4943(4) 0.78078(19) 0.46305(15) 0.0403(11) Uani 1 1 d . . .
C102 C 0.4048(4) 0.8012(2) 0.48513(16) 0.0498(12) Uani 1 1 d . . .
H10C H 0.3533 0.8239 0.4689 0.060 Uiso 1 1 calc R . .
C103 C 0.3884(5) 0.7895(2) 0.53057(17) 0.0600(14) Uani 1 1 d . . .
H10D H 0.3263 0.8033 0.5446 0.072 Uiso 1 1 calc R . .
C104 C 0.4635(6) 0.7576(3) 0.55443(17) 0.0673(18) Uani 1 1 d . . .
H10E H 0.4521 0.7481 0.5848 0.081 Uiso 1 1 calc R . .
C105 C 0.5543(5) 0.7398(2) 0.53465(17) 0.0576(14) Uani 1 1 d . . .
H10F H 0.6073 0.7194 0.5514 0.069 Uiso 1 1 calc R . .
C106 C 0.5684(4) 0.7515(2) 0.48990(15) 0.0470(12) Uani 1 1 d . . .
H10G H 0.6322 0.7389 0.4768 0.056 Uiso 1 1 calc R . .
C111 C 0.5652(4) 0.86798(19) 0.40812(14) 0.0410(10) Uani 1 1 d . . .
C112 C 0.5041(4) 0.9221(2) 0.40087(15) 0.0474(11) Uani 1 1 d . . .
H11B H 0.4316 0.9164 0.3965 0.057 Uiso 1 1 calc R . .
C113 C 0.5443(4) 0.9844(2) 0.39977(15) 0.0485(12) Uani 1 1 d . . .
H11C H 0.4994 1.0198 0.3948 0.058 Uiso 1 1 calc R . .
C114 C 0.6489(4) 0.9941(2) 0.40592(14) 0.0507(12) Uani 1 1 d . . .
H11D H 0.6774 1.0360 0.4045 0.061 Uiso 1 1 calc R . .
C115 C 0.7114(4) 0.9423(2) 0.41411(16) 0.0581(14) Uani 1 1 d . . .
H11E H 0.7837 0.9484 0.4187 0.070 Uiso 1 1 calc R . .
C116 C 0.6694(4) 0.8801(2) 0.41584(16) 0.0549(13) Uani 1 1 d . . .
H11F H 0.7141 0.8452 0.4225 0.066 Uiso 1 1 calc R . .
C121 C 0.5922(4) 0.7415(2) 0.38802(14) 0.0399(10) Uani 1 1 d . . .
C122 C 0.6626(4) 0.7541(2) 0.35340(17) 0.0541(13) Uani 1 1 d . . .
H12C H 0.6713 0.7972 0.3440 0.065 Uiso 1 1 calc R . .
C123 C 0.7192(4) 0.7074(3) 0.33266(19) 0.0659(15) Uani 1 1 d . . .
H12D H 0.7652 0.7191 0.3094 0.079 Uiso 1 1 calc R . .
C124 C 0.7112(4) 0.6441(3) 0.34465(17) 0.0596(14) Uani 1 1 d . . .
H12E H 0.7513 0.6121 0.3302 0.072 Uiso 1 1 calc R . .
C125 C 0.6446(4) 0.6288(2) 0.37758(18) 0.0570(13) Uani 1 1 d . . .
H12F H 0.6381 0.5854 0.3866 0.068 Uiso 1 1 calc R . .
C126 C 0.5841(4) 0.6766(2) 0.39885(16) 0.0475(11) Uani 1 1 d . . .
H12G H 0.5364 0.6640 0.4212 0.057 Uiso 1 1 calc R . .
O1 O 0.0638(6) 0.9304(4) 0.3246(3) 0.185(3) Uani 1 1 d . . .
C27 C 0.1578(7) 0.9502(5) 0.3498(3) 0.126(3) Uani 1 1 d . . .
H27A H 0.1376 0.9761 0.3759 0.152 Uiso 1 1 calc R . .
H27B H 0.1960 0.9119 0.3604 0.152 Uiso 1 1 calc R . .
C28 C 0.2211(8) 0.9866(5) 0.3213(4) 0.187(5) Uani 1 1 d U . .
H28A H 0.2832 1.0008 0.3374 0.281 Uiso 1 1 calc R . .
H28B H 0.1824 1.0240 0.3108 0.281 Uiso 1 1 calc R . .
H28C H 0.2419 0.9603 0.2959 0.281 Uiso 1 1 calc R . .
C29 C -0.0117(9) 0.8863(4) 0.3383(3) 0.138(4) Uani 1 1 d . . .
H29A H 0.0251 0.8472 0.3482 0.166 Uiso 1 1 calc R . .
H29B H -0.0466 0.9045 0.3647 0.166 Uiso 1 1 calc R . .
C30 C -0.0883(6) 0.8674(5) 0.3090(4) 0.152(5) Uani 1 1 d . . .
H30A H -0.1348 0.8369 0.3237 0.227 Uiso 1 1 calc R . .
H30B H -0.0564 0.8469 0.2832 0.227 Uiso 1 1 calc R . .
H30C H -0.1281 0.9049 0.2994 0.227 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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'
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'
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
N4 Fe1 N3 174.44(13) . . ?
N4 Fe1 N1 87.21(14) . . ?
N3 Fe1 N1 91.55(13) . . ?
N4 Fe1 N2 86.83(12) . . ?
N3 Fe1 N2 87.63(12) . . ?
N1 Fe1 N2 82.73(13) . . ?
N4 Fe1 P2 93.12(10) . . ?
N3 Fe1 P2 86.78(10) . . ?
N1 Fe1 P2 166.06(10) . . ?
N2 Fe1 P2 83.37(10) . . ?
N4 Fe1 P1 91.15(9) . . ?
N3 Fe1 P1 94.05(9) . . ?
N1 Fe1 P1 81.96(9) . . ?
N2 Fe1 P1 164.64(10) . . ?
P2 Fe1 P1 111.96(4) . . ?
C1 P1 C21 104.28(18) . . ?
C1 P1 C11 100.70(19) . . ?
C21 P1 C11 103.36(18) . . ?
C1 P1 Fe1 97.36(12) . . ?
C21 P1 Fe1 125.21(13) . . ?
C11 P1 Fe1 121.27(13) . . ?
C41 P2 C31 105.1(2) . . ?
C41 P2 C10 102.8(2) . . ?
C31 P2 C10 102.28(19) . . ?
C41 P2 Fe1 125.74(14) . . ?
C31 P2 Fe1 119.16(14) . . ?
C10 P2 Fe1 97.01(13) . . ?
C2 N1 C3 123.1(3) . . ?
C2 N1 Fe1 124.1(3) . . ?
C3 N1 Fe1 112.3(2) . . ?
C9 N2 C8 123.8(3) . . ?
C9 N2 Fe1 123.4(3) . . ?
C8 N2 Fe1 112.8(2) . . ?
C17 N3 Fe1 175.8(3) . . ?
C19 N4 Fe1 175.9(3) . . ?
C2 C1 P1 109.2(2) . . ?
N1 C2 C1 119.0(3) . . ?
N1 C3 C8 106.2(3) . . ?
N1 C3 C4 117.1(3) . . ?
C8 C3 C4 111.7(3) . . ?
C3 C4 C5 110.1(3) . . ?
C6 C5 C4 111.4(4) . . ?
C5 C6 C7 112.2(3) . . ?
C8 C7 C6 109.3(3) . . ?
N2 C8 C7 115.9(3) . . ?
N2 C8 C3 105.6(3) . . ?
C7 C8 C3 111.7(3) . . ?
N2 C9 C10 119.5(4) . . ?
C9 C10 P2 109.0(3) . . ?
C12 C11 C16 111.2(3) . . ?
C12 C11 P1 115.0(3) . . ?
C16 C11 P1 113.2(3) . . ?
C11 C12 C13 110.2(4) . . ?
C14 C13 C12 111.5(4) . . ?
C15 C14 C13 111.9(4) . . ?
C14 C15 C16 111.6(4) . . ?
C15 C16 C11 111.2(4) . . ?
N3 C17 C18 177.4(4) . . ?
N4 C19 C20 175.1(5) . . ?
C26 C21 C22 109.7(3) . . ?
C26 C21 P1 116.0(3) . . ?
C22 C21 P1 112.1(3) . . ?
C21 C22 C23 111.5(4) . . ?
C24 C23 C22 110.6(4) . . ?
C23 C24 C25 110.1(4) . . ?
C26 C25 C24 112.9(4) . . ?
C25 C26 C21 112.4(4) . . ?
C32 C31 C36 109.7(4) . . ?
C32 C31 P2 113.6(3) . . ?
C36 C31 P2 116.9(3) . . ?
C31 C32 C33 110.7(4) . . ?
C32 C33 C34 110.6(4) . . ?
C35 C34 C33 111.9(4) . . ?
C34 C35 C36 111.9(4) . . ?
C35 C36 C31 110.5(4) . . ?
C46 C41 C42 110.2(4) . . ?
C46 C41 P2 113.5(3) . . ?
C42 C41 P2 114.1(3) . . ?
C43 C42 C41 110.0(4) . . ?
C44 C43 C42 111.8(4) . . ?
C43 C44 C45 110.1(4) . . ?
C44 C45 C46 110.3(4) . . ?
C41 C46 C45 111.1(4) . . ?
C61 B1 C81 109.8(4) . . ?
C61 B1 C71 108.7(4) . . ?
C81 B1 C71 108.7(4) . . ?
C61 B1 C51 110.5(4) . . ?
C81 B1 C51 109.4(4) . . ?
C71 B1 C51 109.8(4) . . ?
C56 C51 C52 114.6(5) . . ?
C56 C51 B1 121.8(5) . . ?
C52 C51 B1 123.6(5) . . ?
C53 C52 C51 121.3(7) . . ?
C54 C53 C52 122.0(8) . . ?
C53 C54 C55 119.3(7) . . ?
C54 C55 C56 117.6(8) . . ?
C55 C56 C51 125.0(7) . . ?
C62 C61 C66 114.3(5) . . ?
C62 C61 B1 124.5(4) . . ?
C66 C61 B1 121.2(4) . . ?
C61 C62 C63 124.1(4) . . ?
C64 C63 C62 120.0(5) . . ?
C63 C64 C65 117.8(5) . . ?
C66 C65 C64 120.6(5) . . ?
C65 C66 C61 123.2(5) . . ?
C76 C71 C72 114.3(4) . . ?
C76 C71 B1 122.8(4) . . ?
C72 C71 B1 122.6(4) . . ?
C73 C72 C71 123.5(5) . . ?
C74 C73 C72 119.9(5) . . ?
C73 C74 C75 119.1(5) . . ?
C76 C75 C74 120.9(5) . . ?
C75 C76 C71 122.3(5) . . ?
C82 C81 C86 113.9(4) . . ?
C82 C81 B1 121.6(4) . . ?
C86 C81 B1 124.4(4) . . ?
C81 C82 C83 122.2(4) . . ?
C84 C83 C82 121.8(5) . . ?
C83 C84 C85 118.0(5) . . ?
C84 C85 C86 120.2(5) . . ?
C85 C86 C81 123.8(4) . . ?
C121 B2 C91 104.0(3) . . ?
C121 B2 C111 112.5(4) . . ?
C91 B2 C111 109.6(4) . . ?
C121 B2 C101 111.3(4) . . ?
C91 B2 C101 114.5(4) . . ?
C111 B2 C101 105.2(3) . . ?
C92 C91 C96 114.1(4) . . ?
C92 C91 B2 125.8(4) . . ?
C96 C91 B2 120.0(4) . . ?
C93 C92 C91 123.1(4) . . ?
C92 C93 C94 120.6(4) . . ?
C93 C94 C95 118.4(4) . . ?
C96 C95 C94 119.1(4) . . ?
C95 C96 C91 124.6(4) . . ?
C106 C101 C102 115.0(4) . . ?
C106 C101 B2 122.2(4) . . ?
C102 C101 B2 122.7(4) . . ?
C101 C102 C103 122.3(5) . . ?
C104 C103 C102 119.2(6) . . ?
C105 C104 C103 120.4(5) . . ?
C104 C105 C106 119.4(6) . . ?
C105 C106 C101 123.7(5) . . ?
C116 C111 C112 115.2(4) . . ?
C116 C111 B2 122.7(4) . . ?
C112 C111 B2 122.1(4) . . ?
C111 C112 C113 123.2(5) . . ?
C114 C113 C112 119.8(5) . . ?
C115 C114 C113 118.8(4) . . ?
C114 C115 C116 120.7(5) . . ?
C111 C116 C115 122.3(5) . . ?
C126 C121 C122 113.8(4) . . ?
C126 C121 B2 121.7(4) . . ?
C122 C121 B2 124.1(4) . . ?
C123 C122 C121 123.3(5) . . ?
C122 C123 C124 121.7(5) . . ?
C125 C124 C123 117.9(5) . . ?
C124 C125 C126 121.0(5) . . ?
C121 C126 C125 122.3(4) . . ?
C29 O1 C27 126.6(8) . . ?
C28 C27 O1 107.9(9) . . ?
C30 C29 O1 119.7(9) . . ?
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 N4 1.911(3) . ?
Fe1 N3 1.928(3) . ?
Fe1 N1 1.971(3) . ?
Fe1 N2 1.971(3) . ?
Fe1 P2 2.2752(11) . ?
Fe1 P1 2.2936(10) . ?
P1 C1 1.847(4) . ?
P1 C21 1.856(4) . ?
P1 C11 1.858(4) . ?
P2 C41 1.843(4) . ?
P2 C31 1.843(4) . ?
P2 C10 1.854(4) . ?
N1 C2 1.280(5) . ?
N1 C3 1.482(5) . ?
N2 C9 1.272(5) . ?
N2 C8 1.479(5) . ?
N3 C17 1.141(5) . ?
N4 C19 1.146(5) . ?
C1 C2 1.477(5) . ?
C3 C8 1.524(5) . ?
C3 C4 1.526(5) . ?
C4 C5 1.534(6) . ?
C5 C6 1.506(6) . ?
C6 C7 1.525(6) . ?
C7 C8 1.517(5) . ?
C9 C10 1.479(6) . ?
C11 C12 1.525(6) . ?
C11 C16 1.530(6) . ?
C12 C13 1.539(6) . ?
C13 C14 1.513(7) . ?
C14 C15 1.501(7) . ?
C15 C16 1.514(6) . ?
C17 C18 1.465(6) . ?
C19 C20 1.442(5) . ?
C21 C26 1.528(5) . ?
C21 C22 1.534(6) . ?
C22 C23 1.540(6) . ?
C23 C24 1.519(7) . ?
C24 C25 1.525(7) . ?
C25 C26 1.518(7) . ?
C31 C32 1.526(6) . ?
C31 C36 1.532(6) . ?
C32 C33 1.529(6) . ?
C33 C34 1.531(7) . ?
C34 C35 1.519(7) . ?
C35 C36 1.521(7) . ?
C41 C46 1.520(6) . ?
C41 C42 1.545(6) . ?
C42 C43 1.543(6) . ?
C43 C44 1.507(7) . ?
C44 C45 1.520(7) . ?
C45 C46 1.549(6) . ?
B1 C61 1.632(7) . ?
B1 C81 1.658(7) . ?
B1 C71 1.659(6) . ?
B1 C51 1.660(7) . ?
C51 C56 1.399(8) . ?
C51 C52 1.408(8) . ?
C52 C53 1.392(9) . ?
C53 C54 1.368(13) . ?
C54 C55 1.397(13) . ?
C55 C56 1.397(8) . ?
C61 C62 1.384(6) . ?
C61 C66 1.409(7) . ?
C62 C63 1.386(6) . ?
C63 C64 1.379(7) . ?
C64 C65 1.407(8) . ?
C65 C66 1.363(8) . ?
C71 C76 1.396(6) . ?
C71 C72 1.404(6) . ?
C72 C73 1.373(6) . ?
C73 C74 1.359(8) . ?
C74 C75 1.374(8) . ?
C75 C76 1.373(7) . ?
C81 C82 1.393(6) . ?
C81 C86 1.402(6) . ?
C82 C83 1.408(7) . ?
C83 C84 1.358(7) . ?
C84 C85 1.372(7) . ?
C85 C86 1.394(7) . ?
B2 C121 1.636(7) . ?
B2 C91 1.643(7) . ?
B2 C111 1.650(6) . ?
B2 C101 1.655(7) . ?
C91 C92 1.398(6) . ?
C91 C96 1.409(6) . ?
C92 C93 1.384(7) . ?
C93 C94 1.395(6) . ?
C94 C95 1.397(6) . ?
C95 C96 1.380(6) . ?
C101 C106 1.393(6) . ?
C101 C102 1.399(7) . ?
C102 C103 1.409(6) . ?
C103 C104 1.377(8) . ?
C104 C105 1.365(8) . ?
C105 C106 1.384(7) . ?
C111 C116 1.386(7) . ?
C111 C112 1.394(6) . ?
C112 C113 1.400(6) . ?
C113 C114 1.376(7) . ?
C114 C115 1.371(7) . ?
C115 C116 1.408(6) . ?
C121 C126 1.398(6) . ?
C121 C122 1.408(6) . ?
C122 C123 1.369(7) . ?
C123 C124 1.375(7) . ?
C124 C125 1.351(7) . ?
C125 C126 1.419(7) . ?
O1 C29 1.402(10) . ?
O1 C27 1.489(11) . ?
C27 C28 1.408(12) . ?
C29 C30 1.383(12) . ?
