#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:12:09 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705313.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_7705313
loop_
_publ_author_name
'Tretiakov, Serhii'
'Damen, Johannes A. M.'
'Lutz, Martin'
'Moret, Marc-Etienne'
_publ_section_title
;
 A dianionic C₃-symmetric scorpionate: synthesis and
 coordination chemistry.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13549
_journal_page_last               13556
_journal_paper_doi               10.1039/d0dt02601h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C43 H39 Fe N6 P'
_chemical_formula_sum            'C43 H39 Fe N6 P'
_chemical_formula_weight         726.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.125(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.456(3)
_cell_length_b                   18.0393(16)
_cell_length_c                   19.450(3)
_cell_measurement_reflns_used    16972
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.52
_cell_volume                     7891.3(18)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex3
_computing_data_reduction        'Eval15, Sadabs, Squeeze'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1589
_diffrn_reflns_av_unetI/netI     0.1800
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55335
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.542
_diffrn_reflns_theta_min         1.603
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       needle
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         14669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0626P)²+46.5795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6802
_reflns_number_total             14669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02601h2.cif
_cod_data_source_block           l0951a
_cod_depositor_comments
'Adding full bibliography for 7705312--7705317.cif.'
_cod_original_cell_volume        7891.4(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705313
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.46044(5) 0.19303(6) 0.28534(6) 0.0239(3) Uani 1 1 d . . . . .
P1 P 0.34682(10) 0.15660(10) 0.13171(11) 0.0246(5) Uani 1 1 d . . . . .
C1 C 0.2854(4) 0.1362(4) 0.0479(4) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.286594 0.168000 0.007647 0.055 Uiso 1 1 calc R U . . .
H1B H 0.248404 0.145232 0.054923 0.055 Uiso 1 1 calc R U . . .
H1C H 0.287103 0.084101 0.034630 0.055 Uiso 1 1 calc R U . . .
N11 N 0.3980(3) 0.1026(3) 0.2705(3) 0.0230(15) Uani 1 1 d . . . . .
C11 C 0.3472(3) 0.0979(4) 0.2039(4) 0.0230(18) Uani 1 1 d . . . . .
C21 C 0.3073(3) 0.0431(4) 0.2057(5) 0.0266(19) Uani 1 1 d . . . . .
C31 C 0.3354(3) 0.0112(4) 0.2790(4) 0.0261(18) Uani 1 1 d . . . . .
C41 C 0.3201(4) -0.0479(4) 0.3153(5) 0.039(2) Uani 1 1 d . . . . .
H41 H 0.283918 -0.074109 0.290927 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3581(5) -0.0671(5) 0.3860(5) 0.046(2) Uani 1 1 d . . . . .
H51 H 0.348707 -0.107500 0.410756 0.055 Uiso 1 1 calc R U . . .
C61 C 0.4108(4) -0.0272(4) 0.4219(5) 0.039(2) Uani 1 1 d . . . . .
H61 H 0.435870 -0.040468 0.471637 0.047 Uiso 1 1 calc R U . . .
C71 C 0.4276(4) 0.0295(4) 0.3888(4) 0.031(2) Uani 1 1 d . . . . .
H71 H 0.464033 0.054960 0.414466 0.037 Uiso 1 1 calc R U . . .
C81 C 0.3900(4) 0.0499(4) 0.3156(4) 0.0238(18) Uani 1 1 d . . . . .
C91 C 0.2488(4) 0.0188(5) 0.1492(5) 0.044(2) Uani 1 1 d . . . . .
H91A H 0.220443 0.059909 0.137936 0.067 Uiso 1 1 calc R U . . .
H91B H 0.234048 -0.023132 0.168955 0.067 Uiso 1 1 calc R U . . .
H91C H 0.253523 0.003653 0.103435 0.067 Uiso 1 1 calc R U . . .
N12 N 0.3862(3) 0.2677(3) 0.2308(3) 0.0269(16) Uani 1 1 d . . . . .
C12 C 0.3459(3) 0.2489(4) 0.1615(4) 0.0233(17) Uani 1 1 d . . . . .
C22 C 0.3060(3) 0.3091(4) 0.1248(4) 0.0280(18) Uani 1 1 d . . . . .
C32 C 0.3250(4) 0.3668(4) 0.1783(4) 0.0272(19) Uani 1 1 d . . . . .
C42 C 0.3047(4) 0.4404(4) 0.1790(5) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.271691 0.458961 0.137538 0.043 Uiso 1 1 calc R U . . .
C52 C 0.3330(4) 0.4839(4) 0.2393(5) 0.042(2) Uani 1 1 d . . . . .
H52 H 0.320095 0.533617 0.239286 0.050 Uiso 1 1 calc R U . . .
C62 C 0.3806(5) 0.4574(4) 0.3015(5) 0.043(2) Uani 1 1 d . . . . .
H62 H 0.399052 0.489282 0.343116 0.052 Uiso 1 1 calc R U . . .
C72 C 0.4020(4) 0.3851(4) 0.3044(4) 0.038(2) Uani 1 1 d . . . . .
H72 H 0.434204 0.367442 0.347336 0.046 Uiso 1 1 calc R U . . .
C82 C 0.3743(4) 0.3394(4) 0.2417(4) 0.0286(19) Uani 1 1 d . . . . .
C92 C 0.2568(4) 0.3156(4) 0.0484(5) 0.039(2) Uani 1 1 d . . . . .
H92A H 0.264345 0.281427 0.013929 0.058 Uiso 1 1 calc R U . . .
H92B H 0.255215 0.366530 0.030118 0.058 Uiso 1 1 calc R U . . .
H92C H 0.218759 0.303133 0.051299 0.058 Uiso 1 1 calc R U . . .
N13 N 0.4650(3) 0.1655(3) 0.1792(3) 0.0251(15) Uani 1 1 d . . . . .
C13 C 0.4141(4) 0.1434(4) 0.1211(4) 0.0278(19) Uani 1 1 d . . . . .
C23 C 0.4248(4) 0.1132(4) 0.0600(4) 0.0270(19) Uani 1 1 d . . . . .
C33 C 0.4875(4) 0.1206(4) 0.0822(4) 0.028(2) Uani 1 1 d . . . . .
C43 C 0.5271(4) 0.1067(4) 0.0470(5) 0.035(2) Uani 1 1 d . . . . .
H43 H 0.512445 0.085673 -0.001732 0.042 Uiso 1 1 calc R U . . .
C53 C 0.5854(4) 0.1227(5) 0.0815(5) 0.041(2) Uani 1 1 d . . . . .
H53 H 0.611574 0.114130 0.056948 0.049 Uiso 1 1 calc R U . . .
C63 C 0.6074(4) 0.1528(5) 0.1556(5) 0.045(2) Uani 1 1 d . . . . .
H63 H 0.648799 0.162178 0.180257 0.055 Uiso 1 1 calc R U . . .
C73 C 0.5714(4) 0.1685(4) 0.1922(5) 0.037(2) Uani 1 1 d . . . . .
H73 H 0.587111 0.189781 0.240823 0.045 Uiso 1 1 calc R U . . .
C83 C 0.5107(4) 0.1525(4) 0.1564(5) 0.031(2) Uani 1 1 d . . . . .
C93 C 0.3839(4) 0.0836(5) -0.0142(5) 0.042(2) Uani 1 1 d . . . . .
H93A H 0.357148 0.046922 -0.006985 0.063 Uiso 1 1 calc R U . . .
H93B H 0.407331 0.060191 -0.039221 0.063 Uiso 1 1 calc R U . . .
H93C H 0.360526 0.124403 -0.045199 0.063 Uiso 1 1 calc R U . . .
N14 N 0.5399(3) 0.1171(4) 0.3398(4) 0.0318(17) Uani 1 1 d . . . . .
C14 C 0.5321(4) 0.0460(4) 0.3215(5) 0.035(2) Uani 1 1 d . . . . .
H14 H 0.495800 0.030822 0.282837 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5757(5) -0.0077(5) 0.3574(6) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.569089 -0.058063 0.341981 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6265(5) 0.0122(5) 0.4133(6) 0.048(3) Uani 1 1 d . . . . .
H34 H 0.655215 -0.024131 0.439662 0.057 Uiso 1 1 calc R U . . .
C44 C 0.6363(4) 0.0846(6) 0.4317(5) 0.051(3) Uani 1 1 d . . . . .
H44 H 0.672696 0.100136 0.469838 0.062 Uiso 1 1 calc R U . . .
C54 C 0.5918(4) 0.1366(5) 0.3935(5) 0.047(2) Uani 1 1 d . . . . .
H54 H 0.598991 0.187456 0.406464 0.057 Uiso 1 1 calc R U . . .
N24 N 0.5223(3) 0.2936(3) 0.3067(3) 0.0320(17) Uani 1 1 d . . . . .
C64 C 0.5488(4) 0.3286(4) 0.3701(5) 0.042(2) Uani 1 1 d . . . . .
H64 H 0.546048 0.308274 0.413689 0.051 Uiso 1 1 calc R U . . .
C74 C 0.5814(5) 0.3948(5) 0.3773(5) 0.056(3) Uani 1 1 d . . . . .
H74 H 0.599994 0.418804 0.424291 0.067 Uiso 1 1 calc R U . . .
C84 C 0.5850(5) 0.4229(5) 0.3144(6) 0.055(3) Uani 1 1 d . . . . .
H84 H 0.606834 0.467086 0.317071 0.066 Uiso 1 1 calc R U . . .
C94 C 0.5578(4) 0.3882(4) 0.2483(5) 0.045(3) Uani 1 1 d . . . . .
H94 H 0.560034 0.407973 0.204211 0.055 Uiso 1 1 calc R U . . .
C104 C 0.5264(4) 0.3233(4) 0.2453(4) 0.031(2) Uani 1 1 d . . . . .
H104 H 0.507147 0.299099 0.198579 0.037 Uiso 1 1 calc R U . . .
N34 N 0.4566(3) 0.2104(3) 0.4032(3) 0.0277(16) Uani 1 1 d . . . . .
C114 C 0.4980(4) 0.2000(4) 0.4710(4) 0.0311(19) Uani 1 1 d . . . . .
H114 H 0.538266 0.196695 0.476499 0.037 Uiso 1 1 calc R U . . .
C124 C 0.4854(4) 0.1936(4) 0.5351(5) 0.040(2) Uani 1 1 d . . . . .
H124 H 0.516416 0.185238 0.582720 0.048 Uiso 1 1 calc R U . . .
C134 C 0.4284(5) 0.1995(4) 0.5279(5) 0.042(2) Uani 1 1 d . . . . .
H134 H 0.418930 0.196129 0.570706 0.051 Uiso 1 1 calc R U . . .
C144 C 0.3838(4) 0.2106(4) 0.4578(5) 0.039(2) Uani 1 1 d . . . . .
H144 H 0.343273 0.213964 0.451186 0.047 Uiso 1 1 calc R U . . .
C154 C 0.4007(4) 0.2167(4) 0.3966(5) 0.036(2) Uani 1 1 d . . . . .
H154 H 0.370685 0.225823 0.348498 0.044 Uiso 1 1 calc R U . . .
Fe2 Fe 0.05159(5) 0.30773(6) 0.33583(6) 0.0239(3) Uani 1 1 d . . . . .
P2 P 0.16181(11) 0.35116(11) 0.29049(12) 0.0313(5) Uani 1 1 d . . . . .
C2 C 0.2240(4) 0.3728(5) 0.2671(5) 0.049(3) Uani 1 1 d . . . . .
H2A H 0.225099 0.338371 0.228739 0.073 Uiso 1 1 calc R U . . .
H2B H 0.260915 0.368328 0.311868 0.073 Uiso 1 1 calc R U . . .
H2C H 0.220116 0.423697 0.248051 0.073 Uiso 1 1 calc R U . . .
N15 N 0.1105(3) 0.4020(3) 0.3797(4) 0.0296(16) Uani 1 1 d . . . . .
C15 C 0.1581(4) 0.4126(4) 0.3590(4) 0.0284(19) Uani 1 1 d . . . . .
C25 C 0.1907(4) 0.4785(4) 0.3909(5) 0.035(2) Uani 1 1 d . . . . .
C35 C 0.1605(4) 0.5087(4) 0.4333(4) 0.032(2) Uani 1 1 d . . . . .
C45 C 0.1689(5) 0.5741(5) 0.4766(5) 0.048(3) Uani 1 1 d . . . . .
H45 H 0.200726 0.606924 0.482334 0.057 Uiso 1 1 calc R U . . .
C55 C 0.1302(5) 0.5890(5) 0.5100(5) 0.052(3) Uani 1 1 d . . . . .
H55 H 0.134954 0.632904 0.538710 0.062 Uiso 1 1 calc R U . . .
C65 C 0.0838(4) 0.5403(5) 0.5022(5) 0.046(2) Uani 1 1 d . . . . .
H65 H 0.057754 0.552198 0.526206 0.055 Uiso 1 1 calc R U . . .
C75 C 0.0741(4) 0.4761(4) 0.4613(4) 0.036(2) Uani 1 1 d . . . . .
H75 H 0.042352 0.443753 0.457278 0.043 Uiso 1 1 calc R U . . .
C85 C 0.1124(4) 0.4596(4) 0.4260(4) 0.0280(19) Uani 1 1 d . . . . .
C95 C 0.2416(4) 0.5134(5) 0.3810(6) 0.053(3) Uani 1 1 d . . . . .
H95A H 0.270050 0.475117 0.381236 0.080 Uiso 1 1 calc R U . . .
H95B H 0.261011 0.548331 0.422045 0.080 Uiso 1 1 calc R U . . .
H95C H 0.227542 0.540064 0.333314 0.080 Uiso 1 1 calc R U . . .
N16 N 0.1278(3) 0.2381(3) 0.3539(4) 0.0287(16) Uani 1 1 d . . . . .
C16 C 0.1661(4) 0.2585(4) 0.3222(4) 0.0273(19) Uani 1 1 d . . . . .
C26 C 0.2066(3) 0.2009(5) 0.3230(4) 0.0314(19) Uani 1 1 d . . . . .
C36 C 0.1896(3) 0.1404(4) 0.3584(4) 0.0259(18) Uani 1 1 d . . . . .
C46 C 0.2138(4) 0.0679(5) 0.3784(5) 0.042(2) Uani 1 1 d . . . . .
H46 H 0.246354 0.051323 0.367437 0.050 Uiso 1 1 calc R U . . .
C56 C 0.1883(4) 0.0235(5) 0.4137(5) 0.040(2) Uani 1 1 d . . . . .
H56 H 0.203386 -0.025225 0.427279 0.048 Uiso 1 1 calc R U . . .
C66 C 0.1404(4) 0.0469(4) 0.4310(4) 0.036(2) Uani 1 1 d . . . . .
H66 H 0.123855 0.013861 0.455813 0.043 Uiso 1 1 calc R U . . .
C76 C 0.1168(4) 0.1179(4) 0.4123(4) 0.0284(19) Uani 1 1 d . . . . .
H76 H 0.084654 0.133943 0.424374 0.034 Uiso 1 1 calc R U . . .
C86 C 0.1417(4) 0.1652(4) 0.3751(4) 0.0260(18) Uani 1 1 d . . . . .
C96 C 0.2511(4) 0.1958(5) 0.2901(5) 0.047(2) Uani 1 1 d . . . . .
H96A H 0.231171 0.197763 0.235529 0.070 Uiso 1 1 calc R U . . .
H96B H 0.272752 0.148902 0.305097 0.070 Uiso 1 1 calc R U . . .
H96C H 0.278987 0.237273 0.307822 0.070 Uiso 1 1 calc R U . . .
N17 N 0.0437(3) 0.3360(3) 0.2222(3) 0.0311(17) Uani 1 1 d . . . . .
C17 C 0.0942(4) 0.3601(4) 0.2127(5) 0.032(2) Uani 1 1 d . . . . .
C27 C 0.0809(4) 0.3907(4) 0.1418(4) 0.034(2) Uani 1 1 d . . . . .
C37 C 0.0182(4) 0.3819(4) 0.1029(4) 0.037(2) Uani 1 1 d . . . . .
C47 C -0.0217(6) 0.3973(5) 0.0306(5) 0.051(3) Uani 1 1 d . . . . .
H47 H -0.008270 0.420264 -0.003895 0.061 Uiso 1 1 calc R U . . .
C57 C -0.0789(6) 0.3799(6) 0.0096(5) 0.061(3) Uani 1 1 d . . . . .
H57 H -0.105419 0.389886 -0.040344 0.073 Uiso 1 1 calc R U . . .
C67 C -0.1022(5) 0.3463(5) 0.0601(5) 0.059(3) Uani 1 1 d . . . . .
H67 H -0.143278 0.334766 0.044255 0.070 Uiso 1 1 calc R U . . .
C77 C -0.0628(5) 0.3317(5) 0.1318(5) 0.050(3) Uani 1 1 d . . . . .
H77 H -0.076806 0.310068 0.166319 0.060 Uiso 1 1 calc R U . . .
C87 C -0.0034(4) 0.3480(4) 0.1545(4) 0.030(2) Uani 1 1 d . . . . .
C97 C 0.1209(5) 0.4227(5) 0.1073(5) 0.052(3) Uani 1 1 d . . . . .
H97A H 0.146765 0.460340 0.140771 0.078 Uiso 1 1 calc R U . . .
H97B H 0.096760 0.445474 0.059189 0.078 Uiso 1 1 calc R U . . .
H97C H 0.145388 0.383157 0.099557 0.078 Uiso 1 1 calc R U . . .
N18 N -0.0314(3) 0.3767(3) 0.3095(3) 0.0292(16) Uani 1 1 d . . . . .
C18 C -0.0288(4) 0.4469(4) 0.2869(5) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.006547 0.464151 0.282835 0.041 Uiso 1 1 calc R U . . .
C28 C -0.0771(5) 0.4942(5) 0.2695(5) 0.045(3) Uani 1 1 d . . . . .
H28 H -0.074374 0.542862 0.252467 0.054 Uiso 1 1 calc R U . . .
C38 C -0.1271(5) 0.4736(5) 0.2759(6) 0.052(3) Uani 1 1 d . . . . .
H38 H -0.159369 0.507085 0.265334 0.062 Uiso 1 1 calc R U . . .
C48 C -0.1306(4) 0.4007(5) 0.2987(5) 0.048(2) Uani 1 1 d . . . . .
H48 H -0.165626 0.382672 0.302817 0.058 Uiso 1 1 calc R U . . .
C58 C -0.0814(4) 0.3560(5) 0.3149(4) 0.036(2) Uani 1 1 d . . . . .
H58 H -0.083538 0.306823 0.331068 0.043 Uiso 1 1 calc R U . . .
N28 N -0.0062(3) 0.2040(3) 0.2991(3) 0.0264(15) Uani 1 1 d . . . . .
C68 C -0.0301(4) 0.1674(4) 0.3407(5) 0.033(2) Uani 1 1 d . . . . .
H68 H -0.024656 0.185978 0.388691 0.039 Uiso 1 1 calc R U . . .
C78 C -0.0628(4) 0.1026(4) 0.3145(5) 0.040(2) Uani 1 1 d . . . . .
H78 H -0.078996 0.076818 0.344793 0.048 Uiso 1 1 calc R U . . .
C88 C -0.0714(4) 0.0762(5) 0.2449(5) 0.042(2) Uani 1 1 d . . . . .
H88 H -0.094107 0.032558 0.226166 0.050 Uiso 1 1 calc R U . . .
C98 C -0.0466(4) 0.1140(4) 0.2023(5) 0.039(2) Uani 1 1 d . . . . .
H98 H -0.051632 0.096703 0.154054 0.046 Uiso 1 1 calc R U . . .
C108 C -0.0144(4) 0.1774(4) 0.2317(4) 0.032(2) Uani 1 1 d . . . . .
H108 H 0.002761 0.203405 0.202606 0.038 Uiso 1 1 calc R U . . .
N38 N 0.0605(3) 0.2921(3) 0.4593(3) 0.0247(15) Uani 1 1 d . . . . .
C118 C 0.0191(4) 0.2996(4) 0.4880(4) 0.0299(19) Uani 1 1 d . . . . .
H118 H -0.021532 0.302649 0.454834 0.036 Uiso 1 1 calc R U . . .
C128 C 0.0335(4) 0.3029(4) 0.5647(5) 0.038(2) Uani 1 1 d . . . . .
H128 H 0.003038 0.308300 0.583078 0.045 Uiso 1 1 calc R U . . .
C138 C 0.0911(5) 0.2984(4) 0.6131(5) 0.044(2) Uani 1 1 d . . . . .
H138 H 0.101504 0.300179 0.665529 0.053 Uiso 1 1 calc R U . . .
C148 C 0.1346(4) 0.2913(4) 0.5844(4) 0.037(2) Uani 1 1 d . . . . .
H148 H 0.175454 0.288867 0.616753 0.045 Uiso 1 1 calc R U . . .
C158 C 0.1171(4) 0.2877(4) 0.5076(4) 0.0277(19) Uani 1 1 d . . . . .
H158 H 0.146954 0.281717 0.488185 0.033 Uiso 1 1 calc R U . . .
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'
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'
loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0326946 0.0123332 -0.0167085 0.0298554 -0.0074970 0.0520904
0.0033563 -0.0534531 -0.0111610
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
N13 Fe1 N12 91.3(2) . . ?
N13 Fe1 N11 89.9(2) . . ?
N12 Fe1 N11 89.5(2) . . ?
N13 Fe1 N14 87.2(2) . . ?
N12 Fe1 N14 177.7(2) . . ?
N11 Fe1 N14 92.2(2) . . ?
N13 Fe1 N24 94.3(2) . . ?
N12 Fe1 N24 87.9(2) . . ?
N11 Fe1 N24 175.1(2) . . ?
N14 Fe1 N24 90.5(3) . . ?
N13 Fe1 N34 174.4(2) . . ?
N12 Fe1 N34 92.7(2) . . ?
N11 Fe1 N34 86.3(2) . . ?
N14 Fe1 N34 88.9(2) . . ?
N24 Fe1 N34 89.7(2) . . ?
C13 P1 C11 107.5(4) . . ?
C13 P1 C12 107.5(4) . . ?
C11 P1 C12 107.7(3) . . ?
C13 P1 C1 111.1(4) . . ?
C11 P1 C1 110.3(4) . . ?
C12 P1 C1 112.5(4) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C81 N11 C11 104.8(6) . . ?
C81 N11 Fe1 135.3(5) . . ?
C11 N11 Fe1 119.3(4) . . ?
C21 C11 N11 113.1(7) . . ?
C21 C11 P1 131.4(6) . . ?
N11 C11 P1 115.3(5) . . ?
C11 C21 C31 103.9(7) . . ?
C11 C21 C91 131.8(8) . . ?
C31 C21 C91 124.2(7) . . ?
C41 C31 C81 120.2(7) . . ?
C41 C31 C21 133.0(7) . . ?
C81 C31 C21 106.8(6) . . ?
C51 C41 C31 119.1(8) . . ?
C51 C41 H41 120.4 . . ?
C31 C41 H41 120.4 . . ?
C41 C51 C61 120.0(8) . . ?
C41 C51 H51 120.0 . . ?
C61 C51 H51 120.0 . . ?
C71 C61 C51 122.9(8) . . ?
C71 C61 H61 118.6 . . ?
C51 C61 H61 118.6 . . ?
C61 C71 C81 118.5(8) . . ?
C61 C71 H71 120.8 . . ?
C81 C71 H71 120.8 . . ?
N11 C81 C71 129.3(7) . . ?
N11 C81 C31 111.4(7) . . ?
C71 C81 C31 119.3(7) . . ?
C21 C91 H91A 109.5 . . ?
C21 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C21 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C82 N12 C12 105.9(6) . . ?
C82 N12 Fe1 134.6(5) . . ?
C12 N12 Fe1 118.0(5) . . ?
N12 C12 C22 112.7(6) . . ?
N12 C12 P1 117.4(5) . . ?
C22 C12 P1 129.7(6) . . ?
C32 C22 C12 103.1(7) . . ?
C32 C22 C92 125.0(7) . . ?
C12 C22 C92 131.9(7) . . ?
C22 C32 C42 132.8(8) . . ?
C22 C32 C82 107.6(6) . . ?
C42 C32 C82 119.6(7) . . ?
C52 C42 C32 119.2(8) . . ?
C52 C42 H42 120.4 . . ?
C32 C42 H42 120.4 . . ?
C42 C52 C62 121.4(8) . . ?
C42 C52 H52 119.3 . . ?
C62 C52 H52 119.3 . . ?
C52 C62 C72 121.8(8) . . ?
C52 C62 H62 119.1 . . ?
C72 C62 H62 119.1 . . ?
C62 C72 C82 117.8(8) . . ?
C62 C72 H72 121.1 . . ?
C82 C72 H72 121.1 . . ?
N12 C82 C72 129.2(8) . . ?
N12 C82 C32 110.7(7) . . ?
C72 C82 C32 120.1(7) . . ?
C22 C92 H92A 109.5 . . ?
C22 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C22 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C13 N13 C83 105.9(6) . . ?
C13 N13 Fe1 118.7(5) . . ?
C83 N13 Fe1 134.3(5) . . ?
N13 C13 C23 113.2(7) . . ?
N13 C13 P1 117.0(6) . . ?
C23 C13 P1 129.8(6) . . ?
C13 C23 C33 103.9(7) . . ?
C13 C23 C93 132.1(8) . . ?
C33 C23 C93 123.9(7) . . ?
C43 C33 C23 134.2(7) . . ?
C43 C33 C83 118.7(8) . . ?
C23 C33 C83 107.1(7) . . ?
C53 C43 C33 120.9(8) . . ?
C53 C43 H43 119.6 . . ?
C33 C43 H43 119.6 . . ?
C43 C53 C63 119.2(8) . . ?
C43 C53 H53 120.4 . . ?
C63 C53 H53 120.4 . . ?
C73 C63 C53 122.7(9) . . ?
C73 C63 H63 118.6 . . ?
C53 C63 H63 118.6 . . ?
C63 C73 C83 118.3(9) . . ?
C63 C73 H73 120.9 . . ?
C83 C73 H73 120.9 . . ?
N13 C83 C73 129.9(8) . . ?
N13 C83 C33 109.8(7) . . ?
C73 C83 C33 120.2(8) . . ?
C23 C93 H93A 109.5 . . ?
C23 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C23 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C14 N14 C54 117.3(7) . . ?
C14 N14 Fe1 116.8(6) . . ?
C54 N14 Fe1 125.6(6) . . ?
N14 C14 C24 122.1(9) . . ?
N14 C14 H14 118.9 . . ?
C24 C14 H14 118.9 . . ?
C34 C24 C14 119.9(9) . . ?
C34 C24 H24 120.0 . . ?
C14 C24 H24 120.0 . . ?
C24 C34 C44 119.1(9) . . ?
C24 C34 H34 120.5 . . ?
C44 C34 H34 120.5 . . ?
C34 C44 C54 119.0(9) . . ?
C34 C44 H44 120.5 . . ?
C54 C44 H44 120.5 . . ?
N14 C54 C44 122.5(9) . . ?
N14 C54 H54 118.7 . . ?
C44 C54 H54 118.7 . . ?
C64 N24 C104 117.5(7) . . ?
C64 N24 Fe1 126.8(5) . . ?
C104 N24 Fe1 115.3(5) . . ?
N24 C64 C74 123.6(8) . . ?
N24 C64 H64 118.2 . . ?
C74 C64 H64 118.2 . . ?
C84 C74 C64 117.3(8) . . ?
C84 C74 H74 121.3 . . ?
C64 C74 H74 121.3 . . ?
C94 C84 C74 120.3(8) . . ?
C94 C84 H84 119.9 . . ?
C74 C84 H84 119.9 . . ?
C84 C94 C104 119.2(8) . . ?
C84 C94 H94 120.4 . . ?
C104 C94 H94 120.4 . . ?
N24 C104 C94 122.0(7) . . ?
N24 C104 H104 119.0 . . ?
C94 C104 H104 119.0 . . ?
C114 N34 C154 117.6(7) . . ?
C114 N34 Fe1 130.2(6) . . ?
C154 N34 Fe1 110.6(5) . . ?
N34 C114 C124 123.4(8) . . ?
N34 C114 H114 118.3 . . ?
C124 C114 H114 118.3 . . ?
C134 C124 C114 118.6(8) . . ?
C134 C124 H124 120.7 . . ?
C114 C124 H124 120.7 . . ?
C124 C134 C144 119.7(9) . . ?
C124 C134 H134 120.1 . . ?
C144 C134 H134 120.1 . . ?
C134 C144 C154 117.6(9) . . ?
C134 C144 H144 121.2 . . ?
C154 C144 H144 121.2 . . ?
N34 C154 C144 123.1(8) . . ?
N34 C154 H154 118.5 . . ?
C144 C154 H154 118.5 . . ?
N16 Fe2 N15 89.7(2) . . ?
N16 Fe2 N17 91.6(2) . . ?
N15 Fe2 N17 89.8(2) . . ?
N16 Fe2 N18 176.1(2) . . ?
N15 Fe2 N18 93.2(2) . . ?
N17 Fe2 N18 85.8(2) . . ?
N16 Fe2 N28 87.9(2) . . ?
N15 Fe2 N28 175.2(2) . . ?
N17 Fe2 N28 94.4(2) . . ?
N18 Fe2 N28 89.4(2) . . ?
N16 Fe2 N38 92.1(2) . . ?
N15 Fe2 N38 84.9(2) . . ?
N17 Fe2 N38 173.5(2) . . ?
N18 Fe2 N38 90.7(2) . . ?
N28 Fe2 N38 91.1(2) . . ?
C17 P2 C15 106.4(4) . . ?
C17 P2 C16 107.1(4) . . ?
C15 P2 C16 110.2(3) . . ?
C17 P2 C2 111.6(4) . . ?
C15 P2 C2 110.8(4) . . ?
C16 P2 C2 110.7(4) . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C85 N15 C15 105.8(7) . . ?
C85 N15 Fe2 134.5(6) . . ?
C15 N15 Fe2 119.7(5) . . ?
N15 C15 C25 112.1(7) . . ?
N15 C15 P2 115.6(5) . . ?
C25 C15 P2 131.7(7) . . ?
C35 C25 C15 104.1(7) . . ?
C35 C25 C95 124.9(7) . . ?
C15 C25 C95 130.9(9) . . ?
C25 C35 C45 132.9(8) . . ?
C25 C35 C85 107.5(7) . . ?
C45 C35 C85 119.6(8) . . ?
C55 C45 C35 118.8(9) . . ?
C55 C45 H45 120.6 . . ?
C35 C45 H45 120.6 . . ?
C45 C55 C65 120.6(8) . . ?
C45 C55 H55 119.7 . . ?
C65 C55 H55 119.7 . . ?
C75 C65 C55 122.8(9) . . ?
C75 C65 H65 118.6 . . ?
C55 C65 H65 118.6 . . ?
C65 C75 C85 118.0(8) . . ?
C65 C75 H75 121.0 . . ?
C85 C75 H75 121.0 . . ?
N15 C85 C75 129.2(8) . . ?
N15 C85 C35 110.5(7) . . ?
C75 C85 C35 120.2(7) . . ?
C25 C95 H95A 109.5 . . ?
C25 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C25 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C16 N16 C86 105.0(6) . . ?
C16 N16 Fe2 118.3(5) . . ?
C86 N16 Fe2 134.4(5) . . ?
N16 C16 C26 113.3(7) . . ?
N16 C16 P2 117.1(6) . . ?
C26 C16 P2 129.5(6) . . ?
C16 C26 C36 103.2(7) . . ?
C16 C26 C96 132.1(8) . . ?
C36 C26 C96 124.4(7) . . ?
C86 C36 C46 121.5(7) . . ?
C86 C36 C26 107.0(6) . . ?
C46 C36 C26 131.4(8) . . ?
C56 C46 C36 117.2(8) . . ?
C56 C46 H46 121.4 . . ?
C36 C46 H46 121.4 . . ?
C46 C56 C66 122.5(8) . . ?
C46 C56 H56 118.7 . . ?
C66 C56 H56 118.7 . . ?
C76 C66 C56 120.7(8) . . ?
C76 C66 H66 119.6 . . ?
C56 C66 H66 119.6 . . ?
C66 C76 C86 118.4(8) . . ?
C66 C76 H76 120.8 . . ?
C86 C76 H76 120.8 . . ?
N16 C86 C76 128.8(8) . . ?
N16 C86 C36 111.4(7) . . ?
C76 C86 C36 119.7(7) . . ?
C26 C96 H96A 109.5 . . ?
C26 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C26 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C87 N17 C17 105.9(7) . . ?
C87 N17 Fe2 134.7(6) . . ?
C17 N17 Fe2 118.3(5) . . ?
N17 C17 C27 112.4(8) . . ?
N17 C17 P2 116.2(6) . . ?
C27 C17 P2 131.3(7) . . ?
C17 C27 C37 105.3(8) . . ?
C17 C27 C97 130.7(9) . . ?
C37 C27 C97 123.9(8) . . ?
C47 C37 C27 134.2(9) . . ?
C47 C37 C87 119.1(9) . . ?
C27 C37 C87 106.7(7) . . ?
C57 C47 C37 119.9(10) . . ?
C57 C47 H47 120.0 . . ?
C37 C47 H47 120.0 . . ?
C47 C57 C67 122.5(9) . . ?
C47 C57 H57 118.7 . . ?
C67 C57 H57 118.7 . . ?
C77 C67 C57 117.5(11) . . ?
C77 C67 H67 121.3 . . ?
C57 C67 H67 121.3 . . ?
C87 C77 C67 121.2(10) . . ?
C87 C77 H77 119.4 . . ?
C67 C77 H77 119.4 . . ?
C77 C87 N17 130.7(8) . . ?
C77 C87 C37 119.8(8) . . ?
N17 C87 C37 109.5(8) . . ?
C27 C97 H97A 109.5 . . ?
C27 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C27 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C58 N18 C18 117.1(7) . . ?
C58 N18 Fe2 127.1(5) . . ?
C18 N18 Fe2 115.9(6) . . ?
N18 C18 C28 120.7(8) . . ?
N18 C18 H18 119.6 . . ?
C28 C18 H18 119.6 . . ?
C38 C28 C18 122.2(9) . . ?
C38 C28 H28 118.9 . . ?
C18 C28 H28 118.9 . . ?
C28 C38 C48 117.6(9) . . ?
C28 C38 H38 121.2 . . ?
C48 C38 H38 121.2 . . ?
C58 C48 C38 117.8(9) . . ?
C58 C48 H48 121.1 . . ?
C38 C48 H48 121.1 . . ?
N18 C58 C48 124.6(8) . . ?
N18 C58 H58 117.7 . . ?
C48 C58 H58 117.7 . . ?
C108 N28 C68 118.8(7) . . ?
C108 N28 Fe2 116.0(5) . . ?
C68 N28 Fe2 125.2(5) . . ?
N28 C68 C78 120.9(8) . . ?
N28 C68 H68 119.5 . . ?
C78 C68 H68 119.5 . . ?
C88 C78 C68 119.7(8) . . ?
C88 C78 H78 120.2 . . ?
C68 C78 H78 120.2 . . ?
C78 C88 C98 119.2(8) . . ?
C78 C88 H88 120.4 . . ?
C98 C88 H88 120.4 . . ?
C108 C98 C88 118.3(8) . . ?
C108 C98 H98 120.9 . . ?
C88 C98 H98 120.9 . . ?
N28 C108 C98 123.1(8) . . ?
N28 C108 H108 118.4 . . ?
C98 C108 H108 118.4 . . ?
C158 N38 C118 117.3(7) . . ?
C158 N38 Fe2 112.4(5) . . ?
C118 N38 Fe2 129.3(5) . . ?
N38 C118 C128 122.3(8) . . ?
N38 C118 H118 118.9 . . ?
C128 C118 H118 118.9 . . ?
C138 C128 C118 119.9(8) . . ?
C138 C128 H128 120.0 . . ?
C118 C128 H128 120.0 . . ?
C128 C138 C148 118.6(8) . . ?
C128 C138 H138 120.7 . . ?
C148 C138 H138 120.7 . . ?
C158 C148 C138 118.5(8) . . ?
C158 C148 H148 120.7 . . ?
C138 C148 H148 120.7 . . ?
N38 C158 C148 123.4(8) . . ?
N38 C158 H158 118.3 . . ?
C148 C158 H158 118.3 . . ?
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 N13 2.168(6) . ?
Fe1 N12 2.173(6) . ?
Fe1 N11 2.175(6) . ?
Fe1 N14 2.272(7) . ?
Fe1 N24 2.294(6) . ?
Fe1 N34 2.351(6) . ?
P1 C13 1.753(8) . ?
P1 C11 1.755(8) . ?
P1 C12 1.766(7) . ?
P1 C1 1.768(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N11 C81 1.358(9) . ?
N11 C11 1.401(9) . ?
C11 C21 1.401(10) . ?
C21 C31 1.437(11) . ?
C21 C91 1.486(11) . ?
C31 C41 1.407(11) . ?
C31 C81 1.424(10) . ?
C41 C51 1.368(12) . ?
C41 H41 0.9500 . ?
C51 C61 1.400(12) . ?
C51 H51 0.9500 . ?
C61 C71 1.357(11) . ?
C61 H61 0.9500 . ?
C71 C81 1.408(10) . ?
C71 H71 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
N12 C82 1.362(9) . ?
N12 C12 1.364(9) . ?
C12 C22 1.446(10) . ?
C22 C32 1.415(10) . ?
C22 C92 1.506(11) . ?
C32 C42 1.420(10) . ?
C32 C82 1.431(11) . ?
C42 C52 1.355(12) . ?
C42 H42 0.9500 . ?
C52 C62 1.394(12) . ?
C52 H52 0.9500 . ?
C62 C72 1.397(11) . ?
C62 H62 0.9500 . ?
C72 C82 1.406(11) . ?
C72 H72 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N13 C13 1.372(10) . ?
N13 C83 1.374(10) . ?
C13 C23 1.423(10) . ?
C23 C33 1.425(11) . ?
C23 C93 1.496(11) . ?
C33 C43 1.412(11) . ?
C33 C83 1.447(11) . ?
C43 C53 1.347(12) . ?
C43 H43 0.9500 . ?
C53 C63 1.434(13) . ?
C53 H53 0.9500 . ?
C63 C73 1.361(12) . ?
C63 H63 0.9500 . ?
C73 C83 1.400(11) . ?
C73 H73 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N14 C14 1.325(10) . ?
N14 C54 1.336(11) . ?
C14 C24 1.407(11) . ?
C14 H14 0.9500 . ?
C24 C34 1.340(13) . ?
C24 H24 0.9500 . ?
C34 C44 1.350(13) . ?
C34 H34 0.9500 . ?
C44 C54 1.407(13) . ?
C44 H44 0.9500 . ?
C54 H54 0.9500 . ?
N24 C64 1.309(10) . ?
N24 C104 1.346(9) . ?
C64 C74 1.412(11) . ?
C64 H64 0.9500 . ?
C74 C84 1.359(12) . ?
C74 H74 0.9500 . ?
C84 C94 1.347(12) . ?
C84 H84 0.9500 . ?
C94 C104 1.390(11) . ?
C94 H94 0.9500 . ?
C104 H104 0.9500 . ?
N34 C114 1.323(9) . ?
N34 C154 1.328(11) . ?
C114 C124 1.402(11) . ?
C114 H114 0.9500 . ?
C124 C134 1.349(12) . ?
C124 H124 0.9500 . ?
C134 C144 1.387(12) . ?
C134 H134 0.9500 . ?
C144 C154 1.408(11) . ?
C144 H144 0.9500 . ?
C154 H154 0.9500 . ?
Fe2 N16 2.158(6) . ?
Fe2 N15 2.176(6) . ?
Fe2 N17 2.201(6) . ?
Fe2 N18 2.261(7) . ?
Fe2 N28 2.284(6) . ?
Fe2 N38 2.342(6) . ?
P2 C17 1.757(9) . ?
P2 C15 1.763(8) . ?
P2 C16 1.769(8) . ?
P2 C2 1.794(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N15 C85 1.363(9) . ?
N15 C15 1.387(10) . ?
C15 C25 1.430(10) . ?
C25 C35 1.414(12) . ?
C25 C95 1.473(12) . ?
C35 C45 1.416(11) . ?
C35 C85 1.433(11) . ?
C45 C55 1.368(13) . ?
C45 H45 0.9500 . ?
C55 C65 1.395(13) . ?
C55 H55 0.9500 . ?
C65 C75 1.373(11) . ?
C65 H65 0.9500 . ?
C75 C85 1.394(11) . ?
C75 H75 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
N16 C16 1.361(9) . ?
N16 C86 1.380(9) . ?
C16 C26 1.432(10) . ?
C26 C36 1.436(11) . ?
C26 C96 1.463(11) . ?
C36 C86 1.406(11) . ?
C36 C46 1.426(11) . ?
C46 C56 1.356(12) . ?
C46 H46 0.9500 . ?
C56 C66 1.405(12) . ?
C56 H56 0.9500 . ?
C66 C76 1.394(10) . ?
C66 H66 0.9500 . ?
C76 C86 1.404(10) . ?
C76 H76 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N17 C87 1.384(10) . ?
N17 C17 1.388(10) . ?
C17 C27 1.400(10) . ?
C27 C37 1.428(12) . ?
C27 C97 1.502(12) . ?
C37 C47 1.389(12) . ?
C37 C87 1.442(11) . ?
C47 C57 1.331(14) . ?
C47 H47 0.9500 . ?
C57 C67 1.448(15) . ?
C57 H57 0.9500 . ?
C67 C77 1.374(12) . ?
C67 H67 0.9500 . ?
C77 C87 1.374(13) . ?
C77 H77 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
N18 C58 1.320(10) . ?
N18 C18 1.351(10) . ?
C18 C28 1.387(11) . ?
C18 H18 0.9500 . ?
C28 C38 1.331(13) . ?
C28 H28 0.9500 . ?
C38 C48 1.400(13) . ?
C38 H38 0.9500 . ?
C48 C58 1.378(12) . ?
C48 H48 0.9500 . ?
C58 H58 0.9500 . ?
N28 C108 1.335(9) . ?
N28 C68 1.344(10) . ?
C68 C78 1.396(11) . ?
C68 H68 0.9500 . ?
C78 C88 1.371(12) . ?
C78 H78 0.9500 . ?
C88 C98 1.383(12) . ?
C88 H88 0.9500 . ?
C98 C108 1.379(11) . ?
C98 H98 0.9500 . ?
C108 H108 0.9500 . ?
N38 C158 1.336(10) . ?
N38 C118 1.341(10) . ?
C118 C128 1.393(11) . ?
C118 H118 0.9500 . ?
C128 C138 1.354(12) . ?
C128 H128 0.9500 . ?
C138 C148 1.387(12) . ?
C138 H138 0.9500 . ?
C148 C158 1.385(11) . ?
C148 H148 0.9500 . ?
C158 H158 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C81 N11 C11 C21 -0.1(8) . . . . ?
Fe1 N11 C11 C21 -172.2(5) . . . . ?
C81 N11 C11 P1 -176.4(5) . . . . ?
Fe1 N11 C11 P1 11.6(7) . . . . ?
C13 P1 C11 C21 -124.5(7) . . . . ?
C12 P1 C11 C21 120.0(7) . . . . ?
C1 P1 C11 C21 -3.1(8) . . . . ?
C13 P1 C11 N11 50.9(6) . . . . ?
C12 P1 C11 N11 -64.6(6) . . . . ?
C1 P1 C11 N11 172.3(5) . . . . ?
N11 C11 C21 C31 -0.2(8) . . . . ?
P1 C11 C21 C31 175.3(6) . . . . ?
N11 C11 C21 C91 179.9(8) . . . . ?
P1 C11 C21 C91 -4.5(13) . . . . ?
C11 C21 C31 C41 -176.9(9) . . . . ?
C91 C21 C31 C41 2.9(14) . . . . ?
C11 C21 C31 C81 0.4(8) . . . . ?
C91 C21 C31 C81 -179.7(7) . . . . ?
C81 C31 C41 C51 0.5(12) . . . . ?
C21 C31 C41 C51 177.6(9) . . . . ?
C31 C41 C51 C61 1.2(14) . . . . ?
C41 C51 C61 C71 -2.1(14) . . . . ?
C51 C61 C71 C81 1.0(13) . . . . ?
C11 N11 C81 C71 179.0(7) . . . . ?
Fe1 N11 C81 C71 -10.9(13) . . . . ?
C11 N11 C81 C31 0.4(8) . . . . ?
Fe1 N11 C81 C31 170.5(5) . . . . ?
C61 C71 C81 N11 -177.7(8) . . . . ?
C61 C71 C81 C31 0.7(11) . . . . ?
C41 C31 C81 N11 177.2(7) . . . . ?
C21 C31 C81 N11 -0.5(9) . . . . ?
C41 C31 C81 C71 -1.5(11) . . . . ?
C21 C31 C81 C71 -179.3(7) . . . . ?
C82 N12 C12 C22 0.1(9) . . . . ?
Fe1 N12 C12 C22 -168.1(5) . . . . ?
C82 N12 C12 P1 -176.8(5) . . . . ?
Fe1 N12 C12 P1 15.0(8) . . . . ?
C13 P1 C12 N12 -66.6(7) . . . . ?
C11 P1 C12 N12 49.0(7) . . . . ?
C1 P1 C12 N12 170.8(6) . . . . ?
C13 P1 C12 C22 117.1(7) . . . . ?
C11 P1 C12 C22 -127.3(7) . . . . ?
C1 P1 C12 C22 -5.5(9) . . . . ?
N12 C12 C22 C32 -0.6(9) . . . . ?
P1 C12 C22 C32 175.8(6) . . . . ?
N12 C12 C22 C92 177.3(8) . . . . ?
P1 C12 C22 C92 -6.3(13) . . . . ?
C12 C22 C32 C42 -178.9(8) . . . . ?
C92 C22 C32 C42 2.9(14) . . . . ?
C12 C22 C32 C82 0.8(8) . . . . ?
C92 C22 C32 C82 -177.3(7) . . . . ?
C22 C32 C42 C52 -179.3(8) . . . . ?
C82 C32 C42 C52 1.0(12) . . . . ?
C32 C42 C52 C62 -1.6(13) . . . . ?
C42 C52 C62 C72 0.8(14) . . . . ?
C52 C62 C72 C82 0.7(13) . . . . ?
C12 N12 C82 C72 178.8(8) . . . . ?
Fe1 N12 C82 C72 -16.0(13) . . . . ?
C12 N12 C82 C32 0.5(9) . . . . ?
Fe1 N12 C82 C32 165.7(5) . . . . ?
C62 C72 C82 N12 -179.5(8) . . . . ?
C62 C72 C82 C32 -1.3(12) . . . . ?
C22 C32 C82 N12 -0.8(9) . . . . ?
C42 C32 C82 N12 179.0(7) . . . . ?
C22 C32 C82 C72 -179.3(7) . . . . ?
C42 C32 C82 C72 0.5(12) . . . . ?
C83 N13 C13 C23 1.9(8) . . . . ?
Fe1 N13 C13 C23 -168.3(5) . . . . ?
C83 N13 C13 P1 -177.5(5) . . . . ?
Fe1 N13 C13 P1 12.3(7) . . . . ?
C11 P1 C13 N13 -66.6(6) . . . . ?
C12 P1 C13 N13 49.1(6) . . . . ?
C1 P1 C13 N13 172.6(5) . . . . ?
C11 P1 C13 C23 114.2(7) . . . . ?
C12 P1 C13 C23 -130.2(7) . . . . ?
C1 P1 C13 C23 -6.7(8) . . . . ?
N13 C13 C23 C33 -2.4(8) . . . . ?
P1 C13 C23 C33 176.9(6) . . . . ?
N13 C13 C23 C93 -178.9(8) . . . . ?
P1 C13 C23 C93 0.4(13) . . . . ?
C13 C23 C33 C43 -175.2(8) . . . . ?
C93 C23 C33 C43 1.6(13) . . . . ?
C13 C23 C33 C83 1.9(8) . . . . ?
C93 C23 C33 C83 178.7(7) . . . . ?
C23 C33 C43 C53 176.8(8) . . . . ?
C83 C33 C43 C53 -0.1(11) . . . . ?
C33 C43 C53 C63 1.4(12) . . . . ?
C43 C53 C63 C73 -2.3(13) . . . . ?
C53 C63 C73 C83 1.8(12) . . . . ?
C13 N13 C83 C73 176.2(7) . . . . ?
Fe1 N13 C83 C73 -15.8(12) . . . . ?
C13 N13 C83 C33 -0.5(8) . . . . ?
Fe1 N13 C83 C33 167.4(5) . . . . ?
C63 C73 C83 N13 -176.9(7) . . . . ?
C63 C73 C83 C33 -0.5(11) . . . . ?
C43 C33 C83 N13 176.7(6) . . . . ?
C23 C33 C83 N13 -0.9(8) . . . . ?
C43 C33 C83 C73 -0.4(10) . . . . ?
C23 C33 C83 C73 -178.0(7) . . . . ?
C54 N14 C14 C24 1.0(12) . . . . ?
Fe1 N14 C14 C24 -172.9(6) . . . . ?
N14 C14 C24 C34 1.7(14) . . . . ?
C14 C24 C34 C44 -3.5(14) . . . . ?
C24 C34 C44 C54 2.5(14) . . . . ?
C14 N14 C54 C44 -2.0(13) . . . . ?
Fe1 N14 C54 C44 171.3(6) . . . . ?
C34 C44 C54 N14 0.3(14) . . . . ?
C104 N24 C64 C74 -0.4(14) . . . . ?
Fe1 N24 C64 C74 -173.1(8) . . . . ?
N24 C64 C74 C84 -0.2(16) . . . . ?
C64 C74 C84 C94 0.6(17) . . . . ?
C74 C84 C94 C104 -0.5(16) . . . . ?
C64 N24 C104 C94 0.6(13) . . . . ?
Fe1 N24 C104 C94 174.1(7) . . . . ?
C84 C94 C104 N24 -0.2(15) . . . . ?
C154 N34 C114 C124 1.6(11) . . . . ?
Fe1 N34 C114 C124 -162.4(6) . . . . ?
N34 C114 C124 C134 -1.1(12) . . . . ?
C114 C124 C134 C144 1.0(12) . . . . ?
C124 C134 C144 C154 -1.3(12) . . . . ?
C114 N34 C154 C144 -2.0(11) . . . . ?
Fe1 N34 C154 C144 165.0(6) . . . . ?
C134 C144 C154 N34 1.8(12) . . . . ?
C85 N15 C15 C25 -1.1(9) . . . . ?
Fe2 N15 C15 C25 177.9(5) . . . . ?
C85 N15 C15 P2 -173.3(5) . . . . ?
Fe2 N15 C15 P2 5.7(8) . . . . ?
C17 P2 C15 N15 56.9(6) . . . . ?
C16 P2 C15 N15 -58.9(7) . . . . ?
C2 P2 C15 N15 178.3(6) . . . . ?
C17 P2 C15 C25 -113.4(8) . . . . ?
C16 P2 C15 C25 130.8(8) . . . . ?
C2 P2 C15 C25 8.0(9) . . . . ?
N15 C15 C25 C35 0.1(9) . . . . ?
P2 C15 C25 C35 170.7(6) . . . . ?
N15 C15 C25 C95 -176.2(8) . . . . ?
P2 C15 C25 C95 -5.6(14) . . . . ?
C15 C25 C35 C45 -177.9(9) . . . . ?
C95 C25 C35 C45 -1.3(15) . . . . ?
C15 C25 C35 C85 0.9(8) . . . . ?
C95 C25 C35 C85 177.4(8) . . . . ?
C25 C35 C45 C55 178.1(9) . . . . ?
C85 C35 C45 C55 -0.5(12) . . . . ?
C35 C45 C55 C65 0.7(14) . . . . ?
C45 C55 C65 C75 -0.2(15) . . . . ?
C55 C65 C75 C85 -0.5(13) . . . . ?
C15 N15 C85 C75 178.9(8) . . . . ?
Fe2 N15 C85 C75 0.0(13) . . . . ?
C15 N15 C85 C35 1.7(8) . . . . ?
Fe2 N15 C85 C35 -177.2(5) . . . . ?
C65 C75 C85 N15 -176.4(8) . . . . ?
C65 C75 C85 C35 0.6(12) . . . . ?
C25 C35 C85 N15 -1.6(9) . . . . ?
C45 C35 C85 N15 177.4(7) . . . . ?
C25 C35 C85 C75 -179.1(7) . . . . ?
C45 C35 C85 C75 -0.1(11) . . . . ?
C86 N16 C16 C26 -1.3(9) . . . . ?
Fe2 N16 C16 C26 -166.4(5) . . . . ?
C86 N16 C16 P2 -178.3(5) . . . . ?
Fe2 N16 C16 P2 16.5(8) . . . . ?
C17 P2 C16 N16 -69.2(7) . . . . ?
C15 P2 C16 N16 46.1(7) . . . . ?
C2 P2 C16 N16 169.0(6) . . . . ?
C17 P2 C16 C26 114.3(8) . . . . ?
C15 P2 C16 C26 -130.4(7) . . . . ?
C2 P2 C16 C26 -7.6(9) . . . . ?
N16 C16 C26 C36 0.6(9) . . . . ?
P2 C16 C26 C36 177.2(6) . . . . ?
N16 C16 C26 C96 174.0(8) . . . . ?
P2 C16 C26 C96 -9.4(14) . . . . ?
C16 C26 C36 C86 0.4(8) . . . . ?
C96 C26 C36 C86 -173.7(8) . . . . ?
C16 C26 C36 C46 -177.5(8) . . . . ?
C96 C26 C36 C46 8.4(14) . . . . ?
C86 C36 C46 C56 0.5(12) . . . . ?
C26 C36 C46 C56 178.2(8) . . . . ?
C36 C46 C56 C66 -0.5(13) . . . . ?
C46 C56 C66 C76 -0.1(13) . . . . ?
C56 C66 C76 C86 0.6(12) . . . . ?
C16 N16 C86 C76 178.1(8) . . . . ?
Fe2 N16 C86 C76 -20.3(12) . . . . ?
C16 N16 C86 C36 1.5(8) . . . . ?
Fe2 N16 C86 C36 163.1(6) . . . . ?
C66 C76 C86 N16 -177.0(7) . . . . ?
C66 C76 C86 C36 -0.6(11) . . . . ?
C46 C36 C86 N16 177.0(7) . . . . ?
C26 C36 C86 N16 -1.2(9) . . . . ?
C46 C36 C86 C76 0.0(12) . . . . ?
C26 C36 C86 C76 -178.2(7) . . . . ?
C87 N17 C17 C27 2.9(8) . . . . ?
Fe2 N17 C17 C27 -167.5(5) . . . . ?
C87 N17 C17 P2 -179.6(5) . . . . ?
Fe2 N17 C17 P2 10.0(7) . . . . ?
C15 P2 C17 N17 -66.6(6) . . . . ?
C16 P2 C17 N17 51.2(6) . . . . ?
C2 P2 C17 N17 172.4(6) . . . . ?
C15 P2 C17 C27 110.3(8) . . . . ?
C16 P2 C17 C27 -131.9(7) . . . . ?
C2 P2 C17 C27 -10.7(9) . . . . ?
N17 C17 C27 C37 -3.0(9) . . . . ?
P2 C17 C27 C37 -180.0(6) . . . . ?
N17 C17 C27 C97 -179.5(8) . . . . ?
P2 C17 C27 C97 3.5(13) . . . . ?
C17 C27 C37 C47 -176.7(9) . . . . ?
C97 C27 C37 C47 0.1(14) . . . . ?
C17 C27 C37 C87 1.8(8) . . . . ?
C97 C27 C37 C87 178.6(7) . . . . ?
C27 C37 C47 C57 177.6(9) . . . . ?
C87 C37 C47 C57 -0.8(12) . . . . ?
C37 C47 C57 C67 1.3(14) . . . . ?
C47 C57 C67 C77 -0.7(14) . . . . ?
C57 C67 C77 C87 -0.5(13) . . . . ?
C67 C77 C87 N17 -177.8(8) . . . . ?
C67 C77 C87 C37 1.0(12) . . . . ?
C17 N17 C87 C77 177.2(8) . . . . ?
Fe2 N17 C87 C77 -14.7(13) . . . . ?
C17 N17 C87 C37 -1.6(8) . . . . ?
Fe2 N17 C87 C37 166.4(5) . . . . ?
C47 C37 C87 C77 -0.3(11) . . . . ?
C27 C37 C87 C77 -179.1(7) . . . . ?
C47 C37 C87 N17 178.6(7) . . . . ?
C27 C37 C87 N17 -0.1(8) . . . . ?
C58 N18 C18 C28 -0.8(12) . . . . ?
Fe2 N18 C18 C28 -179.8(6) . . . . ?
N18 C18 C28 C38 1.7(14) . . . . ?
C18 C28 C38 C48 -2.1(15) . . . . ?
C28 C38 C48 C58 1.7(14) . . . . ?
C18 N18 C58 C48 0.5(12) . . . . ?
Fe2 N18 C58 C48 179.4(7) . . . . ?
C38 C48 C58 N18 -1.0(14) . . . . ?
C108 N28 C68 C78 0.2(12) . . . . ?
Fe2 N28 C68 C78 -177.2(6) . . . . ?
N28 C68 C78 C88 -0.9(13) . . . . ?
C68 C78 C88 C98 1.0(14) . . . . ?
C78 C88 C98 C108 -0.5(13) . . . . ?
C68 N28 C108 C98 0.3(12) . . . . ?
Fe2 N28 C108 C98 178.0(6) . . . . ?
C88 C98 C108 N28 -0.2(13) . . . . ?
C158 N38 C118 C128 0.3(10) . . . . ?
Fe2 N38 C118 C128 -166.9(5) . . . . ?
N38 C118 C128 C138 -0.2(12) . . . . ?
C118 C128 C138 C148 0.6(12) . . . . ?
C128 C138 C148 C158 -1.1(12) . . . . ?
C118 N38 C158 C148 -0.8(10) . . . . ?
Fe2 N38 C158 C148 168.5(6) . . . . ?
C138 C148 C158 N38 1.3(12) . . . . ?
