#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:40:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179122 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/84/4308448.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_4308448
loop_
_publ_author_name
'Tapan K. Paine'
'Hui Zheng'
'Lawrence Que'
_publ_contact_author_name        'Lawrence Que Jr.'
_publ_section_title
;
Iron Coordination Chemistry of Phenylpyruvate: An Unexpected κ3-Bridging
Mode That Leads to Oxidative Cleavage of the C2-C3 Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              474
_journal_page_last               476
_journal_paper_doi               10.1021/ic048427k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '2(C H2 Cl2), C54 H41 B Fe N6 O3'
_chemical_formula_sum            'C56 H45 B Cl4 Fe N6 O3'
_chemical_formula_weight         1058.44
_chemical_name_common            03267
_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                 90.223(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.056(3)
_cell_length_b                   37.072(9)
_cell_length_c                   13.409(3)
_cell_measurement_reflns_used    1015
_cell_measurement_temperature    173(2)
_cell_volume                     4999(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48025
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.55
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.838955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8797
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0555
_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)+(0.0436P)²+6.5819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                7265
_reflns_number_total             8797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048427ksi20041110_032456_2.cif
_cod_data_source_block           03267
_cod_database_code               4308448
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 0.51297(5) 0.131473(12) 0.74235(3) 0.02646(13) Uani 1 1 d D . .
B1 B 0.4217(4) 0.21043(10) 0.7451(3) 0.0236(7) Uani 1 1 d . A .
H1B H 0.384(3) 0.2376(8) 0.747(2) 0.028 Uiso 1 1 d . . .
O1 O 0.6346(17) 0.0913(4) 0.7720(18) 0.0325(15) Uani 0.349(6) 1 d PD A 1
C1 C 0.594(2) 0.0583(5) 0.7592(16) 0.0401(11) Uani 0.349(6) 1 d PD A 1
O3 O 0.660(4) 0.0305(7) 0.762(3) 0.061(3) Uani 0.349(6) 1 d PD A 1
O2 O 0.3797(17) 0.0818(3) 0.736(2) 0.0298(18) Uani 0.349(6) 1 d PD A 1
C2 C 0.445(2) 0.0538(4) 0.7385(8) 0.0288(15) Uani 0.349(6) 1 d PD A 1
C3 C 0.3930(11) 0.0164(2) 0.7232(9) 0.0416(14) Uani 0.349(6) 1 d PD A 1
H3A H 0.4349 0.0003 0.7730 0.050 Uiso 0.349(6) 1 calc PR A 1
H3B H 0.4201 0.0080 0.6563 0.050 Uiso 0.349(6) 1 calc PR A 1
C4 C 0.2441(13) 0.01310(18) 0.7317(15) 0.0371(15) Uani 0.349(6) 1 d PD A 1
C5 C 0.1768(16) 0.0085(4) 0.6455(13) 0.0696(19) Uani 0.349(6) 1 d PD A 1
H5 H 0.2210 0.0075 0.5831 0.083 Uiso 0.349(6) 1 calc PR A 1
C6 C 0.038(2) 0.0054(4) 0.6528(19) 0.070(3) Uani 0.349(6) 1 d PD A 1
H6 H -0.0106 0.0022 0.5925 0.084 Uiso 0.349(6) 1 calc PR A 1
C7 C -0.0319(16) 0.0066(3) 0.7375(16) 0.058(3) Uani 0.349(6) 1 d PD A 1
H7 H -0.1259 0.0043 0.7379 0.070 Uiso 0.349(6) 1 calc PR A 1
C8 C 0.0400(16) 0.0113(3) 0.8242(12) 0.052(2) Uani 0.349(6) 1 d PD A 1
H8 H -0.0045 0.0124 0.8865 0.063 Uiso 0.349(6) 1 calc PR A 1
C9 C 0.1757(17) 0.0145(3) 0.8207(15) 0.052(2) Uani 0.349(6) 1 d PD A 1
H9 H 0.2239 0.0177 0.8811 0.063 Uiso 0.349(6) 1 calc PR A 1
O1' O 0.6385(9) 0.0911(2) 0.7542(9) 0.0325(15) Uani 0.651(6) 1 d PD A 5
C1' C 0.5979(11) 0.0586(3) 0.7697(8) 0.0401(11) Uani 0.651(6) 1 d PD A 5
O3' O 0.6681(18) 0.0321(4) 0.7835(14) 0.061(3) Uani 0.651(6) 1 d PD A 5
O2' O 0.3797(9) 0.08230(19) 0.7555(9) 0.0298(18) Uani 0.651(6) 1 d PD A 5
C2' C 0.4466(10) 0.0550(2) 0.7698(4) 0.0288(15) Uani 0.651(6) 1 d PD A 5
C3' C 0.3859(6) 0.01893(13) 0.7868(5) 0.0416(14) Uani 0.651(6) 1 d PD A 5
H3'1 H 0.3890 0.0135 0.8591 0.050 Uiso 0.651(6) 1 calc PR A 5
H3'2 H 0.4401 0.0005 0.7523 0.050 Uiso 0.651(6) 1 calc PR A 5
C4' C 0.2439(7) 0.01573(9) 0.7512(7) 0.0371(15) Uani 0.651(6) 1 d PD A 5
C5' C 0.2220(9) 0.01305(16) 0.6521(7) 0.0696(19) Uani 0.651(6) 1 d PD A 5
H5' H 0.2954 0.0132 0.6077 0.083 Uiso 0.651(6) 1 calc PR A 5
C6' C 0.0968(11) 0.01011(19) 0.6147(6) 0.0696(19) Uani 0.651(6) 1 d PD A 5
H6' H 0.0847 0.0083 0.5446 0.083 Uiso 0.651(6) 1 calc PR A 5
C7' C -0.0126(9) 0.00971(17) 0.6753(10) 0.070(3) Uani 0.651(6) 1 d PD A 5
H7' H -0.0998 0.0076 0.6483 0.084 Uiso 0.651(6) 1 calc PR A 5
C8' C 0.0080(9) 0.01241(19) 0.7757(8) 0.058(3) Uani 0.651(6) 1 d PD A 5
H8' H -0.0659 0.0122 0.8196 0.070 Uiso 0.651(6) 1 calc PR A 5
C9' C 0.1356(8) 0.01544(16) 0.8145(8) 0.052(2) Uani 0.651(6) 1 d PD A 5
H9' H 0.1487 0.0173 0.8846 0.063 Uiso 0.651(6) 1 calc PR A 5
N11 N 0.4139(3) 0.15609(7) 0.86028(18) 0.0253(6) Uani 1 1 d . A .
N12 N 0.3867(3) 0.19209(7) 0.84516(18) 0.0244(6) Uani 1 1 d . . .
N21 N 0.6385(3) 0.17777(7) 0.72386(19) 0.0256(6) Uani 1 1 d . A .
N22 N 0.5723(3) 0.21027(7) 0.72680(17) 0.0235(6) Uani 1 1 d . . .
N31 N 0.3884(3) 0.15496(7) 0.63623(19) 0.0258(6) Uani 1 1 d . A .
N32 N 0.3517(3) 0.18966(7) 0.65859(19) 0.0257(6) Uani 1 1 d . . .
C101 C 0.3566(3) 0.10965(9) 0.9857(2) 0.0310(8) Uani 1 1 d . A .
C102 C 0.4735(4) 0.09026(10) 0.9869(3) 0.0415(9) Uani 1 1 d . . .
H10A H 0.5514 0.1003 0.9584 0.050 Uiso 1 1 calc R . .
C103 C 0.4785(5) 0.05602(11) 1.0295(3) 0.0519(11) Uani 1 1 d . . .
H10B H 0.5592 0.0427 1.0288 0.062 Uiso 1 1 calc R . .
C104 C 0.3673(4) 0.04157(10) 1.0725(3) 0.0503(11) Uani 1 1 d . . .
H10C H 0.3707 0.0182 1.1017 0.060 Uiso 1 1 calc R . .
C105 C 0.2508(4) 0.06085(11) 1.0732(3) 0.0497(10) Uani 1 1 d . . .
H10D H 0.1739 0.0509 1.1038 0.060 Uiso 1 1 calc R . .
C106 C 0.2448(4) 0.09468(9) 1.0297(3) 0.0385(9) Uani 1 1 d . . .
H10E H 0.1635 0.1077 1.0300 0.046 Uiso 1 1 calc R . .
C107 C 0.3480(3) 0.14632(9) 0.9435(2) 0.0293(7) Uani 1 1 d . . .
C108 C 0.2780(3) 0.17546(9) 0.9809(2) 0.0297(8) Uani 1 1 d . A .
H10F H 0.2229 0.1757 1.0383 0.036 Uiso 1 1 calc R . .
C109 C 0.3042(3) 0.20415(9) 0.9185(2) 0.0280(7) Uani 1 1 d . A .
C110 C 0.2602(3) 0.24185(9) 0.9281(2) 0.0303(8) Uani 1 1 d . . .
C111 C 0.3487(4) 0.27059(9) 0.9222(2) 0.0367(8) Uani 1 1 d . A .
H11A H 0.4405 0.2661 0.9112 0.044 Uiso 1 1 calc R . .
C112 C 0.3038(4) 0.30575(10) 0.9323(3) 0.0461(10) Uani 1 1 d . . .
H11B H 0.3645 0.3253 0.9272 0.055 Uiso 1 1 calc R A .
C113 C 0.1714(5) 0.31236(11) 0.9497(3) 0.0491(10) Uani 1 1 d . A .
H11C H 0.1411 0.3365 0.9567 0.059 Uiso 1 1 calc R . .
C114 C 0.0827(4) 0.28443(11) 0.9571(3) 0.0457(10) Uani 1 1 d . . .
H11D H -0.0086 0.2892 0.9695 0.055 Uiso 1 1 calc R A .
C115 C 0.1268(4) 0.24909(10) 0.9464(2) 0.0361(8) Uani 1 1 d . A .
H11E H 0.0653 0.2297 0.9516 0.043 Uiso 1 1 calc R . .
C116 C 0.8707(3) 0.15771(9) 0.6991(2) 0.0304(7) Uani 1 1 d . A .
C117 C 0.9903(3) 0.16115(10) 0.7505(3) 0.0380(8) Uani 1 1 d . . .
H11F H 1.0056 0.1815 0.7920 0.046 Uiso 1 1 calc R . .
C118 C 1.0872(4) 0.13484(11) 0.7413(3) 0.0445(9) Uani 1 1 d . . .
H11G H 1.1688 0.1373 0.7766 0.053 Uiso 1 1 calc R . .
C119 C 1.0666(4) 0.10530(11) 0.6819(3) 0.0439(9) Uani 1 1 d . . .
H11H H 1.1328 0.0871 0.6769 0.053 Uiso 1 1 calc R . .
C120 C 0.9494(4) 0.10210(10) 0.6295(3) 0.0426(9) Uani 1 1 d . . .
H12A H 0.9356 0.0818 0.5874 0.051 Uiso 1 1 calc R . .
C121 C 0.8517(3) 0.12804(9) 0.6375(3) 0.0358(8) Uani 1 1 d . . .
H12B H 0.7712 0.1256 0.6007 0.043 Uiso 1 1 calc R . .
C122 C 0.7675(3) 0.18555(9) 0.7097(2) 0.0279(7) Uani 1 1 d . . .
C123 C 0.7850(3) 0.22285(9) 0.7063(2) 0.0303(7) Uani 1 1 d . A .
H12C H 0.8666 0.2354 0.6986 0.036 Uiso 1 1 calc R . .
C124 C 0.6605(3) 0.23777(8) 0.7161(2) 0.0270(7) Uani 1 1 d . A .
C125 C 0.6282(3) 0.27671(8) 0.7148(2) 0.0294(7) Uani 1 1 d . . .
C126 C 0.5149(4) 0.29113(9) 0.6710(3) 0.0363(8) Uani 1 1 d . A .
H12D H 0.4526 0.2756 0.6392 0.044 Uiso 1 1 calc R . .
C127 C 0.4916(5) 0.32811(10) 0.6730(3) 0.0512(11) Uani 1 1 d . . .
H12E H 0.4123 0.3376 0.6449 0.061 Uiso 1 1 calc R A .
C128 C 0.5842(5) 0.35106(11) 0.7162(3) 0.0553(12) Uani 1 1 d . A .
H12F H 0.5680 0.3763 0.7180 0.066 Uiso 1 1 calc R . .
C129 C 0.6988(5) 0.33736(10) 0.7561(3) 0.0507(11) Uani 1 1 d . . .
H12G H 0.7636 0.3531 0.7837 0.061 Uiso 1 1 calc R A .
C130 C 0.7203(4) 0.30048(9) 0.7562(3) 0.0397(9) Uani 1 1 d . A .
H13A H 0.7996 0.2912 0.7851 0.048 Uiso 1 1 calc R . .
C131 C 0.3399(4) 0.10971(9) 0.5059(2) 0.0348(8) Uani 1 1 d . A .
C132 C 0.2365(4) 0.09545(10) 0.4492(3) 0.0463(10) Uani 1 1 d . . .
H13B H 0.1545 0.1081 0.4445 0.056 Uiso 1 1 calc R . .
C133 C 0.2517(6) 0.06297(12) 0.3993(3) 0.0612(13) Uani 1 1 d . . .
H13C H 0.1816 0.0539 0.3587 0.073 Uiso 1 1 calc R . .
C134 C 0.3680(6) 0.04391(12) 0.4085(3) 0.0675(14) Uani 1 1 d . . .
H13D H 0.3777 0.0213 0.3759 0.081 Uiso 1 1 calc R . .
C135 C 0.4709(5) 0.05775(11) 0.4653(3) 0.0600(12) Uani 1 1 d . . .
H13E H 0.5515 0.0446 0.4716 0.072 Uiso 1 1 calc R . .
C136 C 0.4578(4) 0.09068(10) 0.5134(3) 0.0433(9) Uani 1 1 d . . .
H13F H 0.5296 0.1001 0.5514 0.052 Uiso 1 1 calc R . .
C137 C 0.3223(3) 0.14527(9) 0.5533(2) 0.0288(7) Uani 1 1 d . . .
C138 C 0.2421(3) 0.17364(9) 0.5221(2) 0.0315(8) Uani 1 1 d . A .
H13G H 0.1847 0.1739 0.4657 0.038 Uiso 1 1 calc R . .
C139 C 0.2623(3) 0.20124(9) 0.5892(2) 0.0270(7) Uani 1 1 d . A .
C140 C 0.2066(3) 0.23802(9) 0.5870(2) 0.0288(7) Uani 1 1 d . . .
C141 C 0.2102(4) 0.25734(9) 0.4974(3) 0.0369(8) Uani 1 1 d . A .
H14A H 0.2472 0.2465 0.4396 0.044 Uiso 1 1 calc R . .
C142 C 0.1603(4) 0.29214(10) 0.4920(3) 0.0470(10) Uani 1 1 d . . .
H14B H 0.1638 0.3051 0.4309 0.056 Uiso 1 1 calc R A .
C143 C 0.1052(4) 0.30797(10) 0.5758(3) 0.0462(10) Uani 1 1 d . A .
H14C H 0.0713 0.3319 0.5724 0.055 Uiso 1 1 calc R . .
C144 C 0.0996(4) 0.28890(10) 0.6644(3) 0.0434(9) Uani 1 1 d . . .
H14D H 0.0617 0.2998 0.7218 0.052 Uiso 1 1 calc R A .
C145 C 0.1485(3) 0.25424(10) 0.6700(3) 0.0343(8) Uani 1 1 d . A .
H14E H 0.1427 0.2413 0.7309 0.041 Uiso 1 1 calc R . .
C201 C 0.8873(5) 0.08640(12) 0.9178(3) 0.0594(12) Uani 1 1 d . . .
H20A H 0.8337 0.0784 0.8598 0.071 Uiso 1 1 calc R . .
H20B H 0.9810 0.0885 0.8964 0.071 Uiso 1 1 calc R . .
Cl1 Cl 0.82971(15) 0.12858(4) 0.95907(9) 0.0794(4) Uani 1 1 d . . .
Cl2 Cl 0.87522(16) 0.05447(5) 1.01408(13) 0.1044(6) Uani 1 1 d . . .
C202 C 1.194(2) 0.3798(12) 0.743(6) 0.136(3) Uani 0.248(4) 1 d PD B 1
H20C H 1.2150 0.3565 0.7759 0.163 Uiso 0.248(4) 1 calc PR B 1
H20D H 1.2209 0.3782 0.6725 0.163 Uiso 0.248(4) 1 calc PR B 1
Cl3 Cl 1.0243(19) 0.3884(6) 0.751(3) 0.081(3) Uani 0.248(4) 1 d PD B 1
Cl4 Cl 1.2826(17) 0.4144(3) 0.8018(9) 0.122(4) Uani 0.248(4) 1 d PD B 1
C20' C 1.176(2) 0.4146(6) 0.7535(19) 0.136(3) Uani 0.337(6) 1 d PD C 5
H20E H 1.2173 0.4140 0.6867 0.163 Uiso 0.337(6) 1 calc PR C 5
H20F H 1.1375 0.4390 0.7636 0.163 Uiso 0.337(6) 1 calc PR C 5
Cl3' Cl 1.0501(13) 0.3823(4) 0.760(2) 0.081(3) Uani 0.337(6) 1 d PD C 5
Cl4' Cl 1.2955(10) 0.4060(3) 0.8449(8) 0.0799(17) Uani 0.337(6) 1 d PD C 5
C20" C 1.286(4) 0.4146(11) 0.759(2) 0.122(4) Uani 0.248(6) 1 d PD D 6
H20G H 1.2527 0.4397 0.7531 0.147 Uiso 0.248(6) 1 calc PR D 6
H20H H 1.3558 0.4110 0.7085 0.147 Uiso 0.248(6) 1 calc PR D 6
Cl3" Cl 1.1555(16) 0.3844(4) 0.7384(12) 0.136(3) Uani 0.248(6) 1 d PD D 6
Cl4" Cl 1.3515(13) 0.4077(5) 0.8781(11) 0.0799(17) Uani 0.248(6) 1 d PD D 6
C20Z C 1.264(4) 0.3869(13) 0.774(3) 0.122(4) Uani 0.167(6) 1 d PD E 7
H20I H 1.2513 0.3606 0.7825 0.147 Uiso 0.167(6) 1 calc PR E 7
H20J H 1.3318 0.3907 0.7214 0.147 Uiso 0.167(6) 1 calc PR E 7
Cl3Z Cl 1.115(2) 0.4065(5) 0.7366(12) 0.136(3) Uani 0.167(6) 1 d PD E 7
Cl4Z Cl 1.3174(19) 0.4061(7) 0.8852(19) 0.0799(17) Uani 0.167(6) 1 d PD E 7
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1' Fe1 O1 7.1(11) . . ?
O1' Fe1 N11 125.6(4) . . ?
O1 Fe1 N11 118.5(7) . . ?
O1' Fe1 N31 139.3(3) . . ?
O1 Fe1 N31 145.8(7) . . ?
N11 Fe1 N31 92.71(10) . . ?
O1' Fe1 N21 104.0(3) . . ?
O1 Fe1 N21 105.3(6) . . ?
N11 Fe1 N21 91.18(10) . . ?
N31 Fe1 N21 86.52(10) . . ?
O1' Fe1 O2' 76.2(4) . . ?
O1 Fe1 O2' 75.1(7) . . ?
N11 Fe1 O2' 90.5(3) . . ?
N31 Fe1 O2' 92.0(3) . . ?
N21 Fe1 O2' 177.8(3) . . ?
O1' Fe1 O2 76.3(7) . . ?
O1 Fe1 O2 76.2(7) . . ?
N11 Fe1 O2 95.7(7) . . ?
N31 Fe1 O2 87.7(6) . . ?
N21 Fe1 O2 171.2(7) . . ?
O2' Fe1 O2 6.6(10) . . ?
N22 B1 N12 111.4(3) . . ?
N22 B1 N32 108.8(3) . . ?
N12 B1 N32 109.0(2) . . ?
N22 B1 H1B 110.8(17) . . ?
N12 B1 H1B 107.7(17) . . ?
N32 B1 H1B 109.1(17) . . ?
C1 O1 Fe1 119.6(13) . . ?
O3 C1 O1 128.5(19) . . ?
O3 C1 C2 116.1(18) . . ?
O1 C1 C2 115.4(15) . . ?
C2 O2 Fe1 111.5(9) . . ?
O2 C2 C3 126.2(13) . . ?
O2 C2 C1 115.9(12) . . ?
C3 C2 C1 117.9(14) . . ?
C2 C3 C4 114.5(9) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C9 119.7(13) . . ?
C5 C4 C3 116.2(14) . . ?
C9 C4 C3 124.1(14) . . ?
C4 C5 C6 116.5(15) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 H5 121.7 . . ?
C7 C6 C5 125(2) . . ?
C7 C6 H6 117.3 . . ?
C5 C6 H6 117.3 . . ?
C6 C7 C8 116.5(18) . . ?
C6 C7 H7 121.8 . . ?
C8 C7 H7 121.8 . . ?
C9 C8 C7 120.1(17) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C4 121.7(16) . . ?
C8 C9 H9 119.1 . . ?
C4 C9 H9 119.1 . . ?
C1' O1' Fe1 121.5(7) . . ?
O3' C1' O1' 126.2(10) . . ?
O3' C1' C2' 120.3(9) . . ?
O1' C1' C2' 113.5(8) . . ?
C2' O2' Fe1 110.5(5) . . ?
O2' C2' C3' 122.6(6) . . ?
O2' C2' C1' 118.1(6) . . ?
C3' C2' C1' 119.3(7) . . ?
C2' C3' C4' 114.3(4) . . ?
C2' C3' H3'1 108.7 . . ?
C4' C3' H3'1 108.7 . . ?
C2' C3' H3'2 108.7 . . ?
C4' C3' H3'2 108.7 . . ?
H3'1 C3' H3'2 107.6 . . ?
C5' C4' C9' 118.5(7) . . ?
C5' C4' C3' 117.9(7) . . ?
C9' C4' C3' 123.6(7) . . ?
C4' C5' C6' 121.1(9) . . ?
C4' C5' H5' 119.4 . . ?
C6' C5' H5' 119.4 . . ?
C5' C6' C7' 121.9(9) . . ?
C5' C6' H6' 119.1 . . ?
C7' C6' H6' 119.1 . . ?
C8' C7' C6' 117.7(9) . . ?
C8' C7' H7' 121.2 . . ?
C6' C7' H7' 121.2 . . ?
C7' C8' C9' 120.8(10) . . ?
C7' C8' H8' 119.6 . . ?
C9' C8' H8' 119.6 . . ?
C4' C9' C8' 120.0(9) . . ?
C4' C9' H9' 120.0 . . ?
C8' C9' H9' 120.0 . . ?
C107 N11 N12 106.5(2) . . ?
C107 N11 Fe1 138.4(2) . . ?
N12 N11 Fe1 114.10(18) . . ?
C109 N12 N11 109.4(2) . . ?
C109 N12 B1 128.5(3) . . ?
N11 N12 B1 120.5(2) . . ?
C122 N21 N22 106.4(2) . . ?
C122 N21 Fe1 139.2(2) . . ?
N22 N21 Fe1 114.33(18) . . ?
C124 N22 N21 109.7(2) . . ?
C124 N22 B1 131.2(3) . . ?
N21 N22 B1 119.0(2) . . ?
C137 N31 N32 107.4(2) . . ?
C137 N31 Fe1 138.5(2) . . ?
N32 N31 Fe1 113.83(18) . . ?
C139 N32 N31 108.9(2) . . ?
C139 N32 B1 130.4(3) . . ?
N31 N32 B1 120.4(2) . . ?
C102 C101 C106 118.6(3) . . ?
C102 C101 C107 122.3(3) . . ?
C106 C101 C107 119.0(3) . . ?
C101 C102 C103 120.7(4) . . ?
C101 C102 H10A 119.7 . . ?
C103 C102 H10A 119.7 . . ?
C104 C103 C102 120.0(4) . . ?
C104 C103 H10B 120.0 . . ?
C102 C103 H10B 120.0 . . ?
C103 C104 C105 119.9(4) . . ?
C103 C104 H10C 120.1 . . ?
C105 C104 H10C 120.1 . . ?
C104 C105 C106 120.3(4) . . ?
C104 C105 H10D 119.8 . . ?
C106 C105 H10D 119.8 . . ?
C105 C106 C101 120.5(4) . . ?
C105 C106 H10E 119.8 . . ?
C101 C106 H10E 119.8 . . ?
N11 C107 C108 110.0(3) . . ?
N11 C107 C101 122.4(3) . . ?
C108 C107 C101 127.6(3) . . ?
C109 C108 C107 106.5(3) . . ?
C109 C108 H10F 126.8 . . ?
C107 C108 H10F 126.8 . . ?
N12 C109 C108 107.6(3) . . ?
N12 C109 C110 123.9(3) . . ?
C108 C109 C110 128.4(3) . . ?
C115 C110 C111 118.7(3) . . ?
C115 C110 C109 119.3(3) . . ?
C111 C110 C109 122.0(3) . . ?
C112 C111 C110 120.3(4) . . ?
C112 C111 H11A 119.8 . . ?
C110 C111 H11A 119.8 . . ?
C113 C112 C111 120.1(4) . . ?
C113 C112 H11B 120.0 . . ?
C111 C112 H11B 120.0 . . ?
C114 C113 C112 120.6(4) . . ?
C114 C113 H11C 119.7 . . ?
C112 C113 H11C 119.7 . . ?
C113 C114 C115 119.7(4) . . ?
C113 C114 H11D 120.1 . . ?
C115 C114 H11D 120.1 . . ?
C110 C115 C114 120.6(4) . . ?
C110 C115 H11E 119.7 . . ?
C114 C115 H11E 119.7 . . ?
C121 C116 C117 119.0(3) . . ?
C121 C116 C122 121.2(3) . . ?
C117 C116 C122 119.8(3) . . ?
C118 C117 C116 119.9(4) . . ?
C118 C117 H11F 120.0 . . ?
C116 C117 H11F 120.0 . . ?
C119 C118 C117 120.7(4) . . ?
C119 C118 H11G 119.7 . . ?
C117 C118 H11G 119.7 . . ?
C118 C119 C120 119.6(4) . . ?
C118 C119 H11H 120.2 . . ?
C120 C119 H11H 120.2 . . ?
C119 C120 C121 120.7(4) . . ?
C119 C120 H12A 119.7 . . ?
C121 C120 H12A 119.7 . . ?
C120 C121 C116 120.1(3) . . ?
C120 C121 H12B 119.9 . . ?
C116 C121 H12B 119.9 . . ?
N21 C122 C123 109.9(3) . . ?
N21 C122 C116 123.0(3) . . ?
C123 C122 C116 127.1(3) . . ?
C124 C123 C122 106.3(3) . . ?
C124 C123 H12C 126.9 . . ?
C122 C123 H12C 126.9 . . ?
N22 C124 C123 107.7(3) . . ?
N22 C124 C125 126.1(3) . . ?
C123 C124 C125 126.2(3) . . ?
C126 C125 C130 118.0(3) . . ?
C126 C125 C124 124.1(3) . . ?
C130 C125 C124 117.8(3) . . ?
C125 C126 C127 120.6(4) . . ?
C125 C126 H12D 119.7 . . ?
C127 C126 H12D 119.7 . . ?
C128 C127 C126 120.0(4) . . ?
C128 C127 H12E 120.0 . . ?
C126 C127 H12E 120.0 . . ?
C129 C128 C127 119.9(4) . . ?
C129 C128 H12F 120.0 . . ?
C127 C128 H12F 120.0 . . ?
C128 C129 C130 120.0(4) . . ?
C128 C129 H12G 120.0 . . ?
C130 C129 H12G 120.0 . . ?
C129 C130 C125 121.4(4) . . ?
C129 C130 H13A 119.3 . . ?
C125 C130 H13A 119.3 . . ?
C136 C131 C132 119.0(3) . . ?
C136 C131 C137 121.9(3) . . ?
C132 C131 C137 119.0(3) . . ?
C133 C132 C131 120.7(4) . . ?
C133 C132 H13B 119.7 . . ?
C131 C132 H13B 119.7 . . ?
C134 C133 C132 120.0(4) . . ?
C134 C133 H13C 120.0 . . ?
C132 C133 H13C 120.0 . . ?
C133 C134 C135 119.7(4) . . ?
C133 C134 H13D 120.2 . . ?
C135 C134 H13D 120.2 . . ?
C134 C135 C136 120.7(5) . . ?
C134 C135 H13E 119.6 . . ?
C136 C135 H13E 119.6 . . ?
C131 C136 C135 119.9(4) . . ?
C131 C136 H13F 120.0 . . ?
C135 C136 H13F 120.1 . . ?
N31 C137 C138 109.4(3) . . ?
N31 C137 C131 122.5(3) . . ?
C138 C137 C131 128.2(3) . . ?
C139 C138 C137 106.4(3) . . ?
C139 C138 H13G 126.8 . . ?
C137 C138 H13G 126.8 . . ?
N32 C139 C138 107.9(3) . . ?
N32 C139 C140 123.7(3) . . ?
C138 C139 C140 128.3(3) . . ?
C145 C140 C141 118.5(3) . . ?
C145 C140 C139 122.9(3) . . ?
C141 C140 C139 118.6(3) . . ?
C142 C141 C140 120.7(3) . . ?
C142 C141 H14A 119.6 . . ?
C140 C141 H14A 119.6 . . ?
C143 C142 C141 119.8(3) . . ?
C143 C142 H14B 120.1 . . ?
C141 C142 H14B 120.1 . . ?
C144 C143 C142 119.9(4) . . ?
C144 C143 H14C 120.1 . . ?
C142 C143 H14C 120.1 . . ?
C145 C144 C143 120.5(4) . . ?
C145 C144 H14D 119.7 . . ?
C143 C144 H14D 119.7 . . ?
C144 C145 C140 120.6(3) . . ?
C144 C145 H14E 119.7 . . ?
C140 C145 H14E 119.7 . . ?
Cl2 C201 Cl1 110.2(3) . . ?
Cl2 C201 H20A 109.6 . . ?
Cl1 C201 H20A 109.6 . . ?
Cl2 C201 H20B 109.6 . . ?
Cl1 C201 H20B 109.6 . . ?
H20A C201 H20B 108.1 . . ?
Cl4 C202 Cl3 109.7(15) . . ?
Cl4 C202 H20C 109.7 . . ?
Cl3 C202 H20C 109.7 . . ?
Cl4 C202 H20D 109.7 . . ?
Cl3 C202 H20D 109.7 . . ?
H20C C202 H20D 108.2 . . ?
Cl4' C20' Cl3' 109.7(13) . . ?
Cl4' C20' H20E 109.7 . . ?
Cl3' C20' H20E 109.7 . . ?
Cl4' C20' H20F 109.7 . . ?
Cl3' C20' H20F 109.7 . . ?
H20E C20' H20F 108.2 . . ?
Cl3" C20" Cl4" 109.4(14) . . ?
Cl3" C20" H20G 109.8 . . ?
Cl4" C20" H20G 109.8 . . ?
Cl3" C20" H20H 109.8 . . ?
Cl4" C20" H20H 109.8 . . ?
H20G C20" H20H 108.2 . . ?
Cl4Z C20Z Cl3Z 109.7(15) . . ?
Cl4Z C20Z H20I 109.7 . . ?
Cl3Z C20Z H20I 109.7 . . ?
Cl4Z C20Z H20J 109.7 . . ?
Cl3Z C20Z H20J 109.7 . . ?
H20I C20Z H20J 108.2 . . ?
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 O1' 1.965(4) . ?
Fe1 O1 1.965(7) . ?
Fe1 N11 2.083(3) . ?
Fe1 N31 2.083(3) . ?
Fe1 N21 2.145(3) . ?
Fe1 O2' 2.270(4) . ?
Fe1 O2 2.280(7) . ?
B1 N22 1.535(4) . ?
B1 N12 1.546(4) . ?
B1 N32 1.558(4) . ?
B1 H1B 1.07(3) . ?
O1 C1 1.303(13) . ?
C1 O3 1.222(13) . ?
C1 C2 1.532(13) . ?
O2 C2 1.229(13) . ?
C2 C3 1.494(12) . ?
C3 C4 1.507(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.348(15) . ?
C4 C9 1.381(14) . ?
C5 C6 1.406(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.34(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(16) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
O1' C1' 1.288(8) . ?
C1' O3' 1.222(8) . ?
C1' C2' 1.527(8) . ?
O2' C2' 1.232(7) . ?
C2' C3' 1.487(7) . ?
C3' C4' 1.508(8) . ?
C3' H3'1 0.9900 . ?
C3' H3'2 0.9900 . ?
C4' C5' 1.350(9) . ?
C4' C9' 1.384(9) . ?
C5' C6' 1.358(11) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.370(14) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.366(15) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.387(10) . ?
C8' H8' 0.9500 . ?
C9' H9' 0.9500 . ?
N11 C107 1.350(4) . ?
N11 N12 1.377(3) . ?
N12 C109 1.365(4) . ?
N21 C122 1.343(4) . ?
N21 N22 1.377(3) . ?
N22 C124 1.359(4) . ?
N31 C137 1.342(4) . ?
N31 N32 1.372(3) . ?
N32 C139 1.361(4) . ?
C101 C102 1.377(5) . ?
C101 C106 1.388(5) . ?
C101 C107 1.475(5) . ?
C102 C103 1.393(5) . ?
C102 H10A 0.9500 . ?
C103 C104 1.369(6) . ?
C103 H10B 0.9500 . ?
C104 C105 1.372(6) . ?
C104 H10C 0.9500 . ?
C105 C106 1.385(5) . ?
C105 H10D 0.9500 . ?
C106 H10E 0.9500 . ?
C107 C108 1.384(5) . ?
C108 C109 1.379(4) . ?
C108 H10F 0.9500 . ?
C109 C110 1.472(4) . ?
C110 C115 1.390(5) . ?
C110 C111 1.391(5) . ?
C111 C112 1.386(5) . ?
C111 H11A 0.9500 . ?
C112 C113 1.374(6) . ?
C112 H11B 0.9500 . ?
C113 C114 1.371(6) . ?
C113 H11C 0.9500 . ?
C114 C115 1.391(5) . ?
C114 H11D 0.9500 . ?
C115 H11E 0.9500 . ?
C116 C121 1.388(5) . ?
C116 C117 1.390(5) . ?
C116 C122 1.471(5) . ?
C117 C118 1.384(5) . ?
C117 H11F 0.9500 . ?
C118 C119 1.370(6) . ?
C118 H11G 0.9500 . ?
C119 C120 1.374(5) . ?
C119 H11H 0.9500 . ?
C120 C121 1.380(5) . ?
C120 H12A 0.9500 . ?
C121 H12B 0.9500 . ?
C122 C123 1.395(4) . ?
C123 C124 1.376(5) . ?
C123 H12C 0.9500 . ?
C124 C125 1.480(4) . ?
C125 C126 1.387(5) . ?
C125 C130 1.393(5) . ?
C126 C127 1.391(5) . ?
C126 H12D 0.9500 . ?
C127 C128 1.386(6) . ?
C127 H12E 0.9500 . ?
C128 C129 1.366(6) . ?
C128 H12F 0.9500 . ?
C129 C130 1.384(5) . ?
C129 H12G 0.9500 . ?
C130 H13A 0.9500 . ?
C131 C136 1.383(5) . ?
C131 C132 1.390(5) . ?
C131 C137 1.475(5) . ?
C132 C133 1.386(6) . ?
C132 H13B 0.9500 . ?
C133 C134 1.371(7) . ?
C133 H13C 0.9500 . ?
C134 C135 1.382(7) . ?
C134 H13D 0.9500 . ?
C135 C136 1.387(5) . ?
C135 H13E 0.9500 . ?
C136 H13F 0.9500 . ?
C137 C138 1.389(5) . ?
C138 C139 1.377(5) . ?
C138 H13G 0.9500 . ?
C139 C140 1.474(4) . ?
C140 C145 1.395(5) . ?
C140 C141 1.400(5) . ?
C141 C142 1.386(5) . ?
C141 H14A 0.9500 . ?
C142 C143 1.385(6) . ?
C142 H14B 0.9500 . ?
C143 C144 1.384(5) . ?
C143 H14C 0.9500 . ?
C144 C145 1.378(5) . ?
C144 H14D 0.9500 . ?
C145 H14E 0.9500 . ?
C201 Cl2 1.756(4) . ?
C201 Cl1 1.757(5) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 Cl4 1.742(13) . ?
C202 Cl3 1.743(13) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C20' Cl4' 1.746(12) . ?
C20' Cl3' 1.743(13) . ?
C20' H20E 0.9900 . ?
C20' H20F 0.9900 . ?
C20" Cl3" 1.745(13) . ?
C20" Cl4" 1.744(13) . ?
C20" H20G 0.9900 . ?
C20" H20H 0.9900 . ?
C20Z Cl4Z 1.743(13) . ?
C20Z Cl3Z 1.738(13) . ?
C20Z H20I 0.9900 . ?
C20Z H20J 0.9900 . ?
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
O1' Fe1 O1 C1 -80(7) . . . . ?
N11 Fe1 O1 C1 99.6(9) . . . . ?
N31 Fe1 O1 C1 -53.7(16) . . . . ?
N21 Fe1 O1 C1 -160.5(7) . . . . ?
O2' Fe1 O1 C1 17.3(6) . . . . ?
O2 Fe1 O1 C1 10.6(13) . . . . ?
Fe1 O1 C1 O3 170.0(12) . . . . ?
Fe1 O1 C1 C2 -10.0(12) . . . . ?
O1' Fe1 O2 C2 -2.8(13) . . . . ?
O1 Fe1 O2 C2 -10.1(12) . . . . ?
N11 Fe1 O2 C2 -128.1(13) . . . . ?
N31 Fe1 O2 C2 139.4(14) . . . . ?
N21 Fe1 O2 C2 90(4) . . . . ?
O2' Fe1 O2 C2 -90(7) . . . . ?
Fe1 O2 C2 C3 -172.0(10) . . . . ?
Fe1 O2 C2 C1 8.0(10) . . . . ?
O3 C1 C2 O2 180.00(5) . . . . ?
O1 C1 C2 O2 0.01(8) . . . . ?
O3 C1 C2 C3 -0.01(9) . . . . ?
O1 C1 C2 C3 -179.99(5) . . . . ?
O2 C2 C3 C4 -16.2(14) . . . . ?
C1 C2 C3 C4 163.8(14) . . . . ?
C2 C3 C4 C5 106.1(9) . . . . ?
C2 C3 C4 C9 -73.9(9) . . . . ?
C9 C4 C5 C6 -0.02(10) . . . . ?
C3 C4 C5 C6 -179.99(5) . . . . ?
C4 C5 C6 C7 0.00(10) . . . . ?
C5 C6 C7 C8 0.01(9) . . . . ?
C6 C7 C8 C9 0.00(10) . . . . ?
C7 C8 C9 C4 -0.01(13) . . . . ?
C5 C4 C9 C8 0.02(12) . . . . ?
C3 C4 C9 C8 179.99(7) . . . . ?
O1 Fe1 O1' C1' 76(7) . . . . ?
N11 Fe1 O1' C1' 75.9(5) . . . . ?
N31 Fe1 O1' C1' -81.2(6) . . . . ?
N21 Fe1 O1' C1' 177.6(4) . . . . ?
O2' Fe1 O1' C1' -4.6(6) . . . . ?
O2 Fe1 O1' C1' -11.4(6) . . . . ?
Fe1 O1' C1' O3' -175.7(6) . . . . ?
Fe1 O1' C1' C2' 4.3(6) . . . . ?
O1' Fe1 O2' C2' 4.2(5) . . . . ?
O1 Fe1 O2' C2' -3.0(10) . . . . ?
N11 Fe1 O2' C2' -122.5(6) . . . . ?
N31 Fe1 O2' C2' 144.8(6) . . . . ?
N21 Fe1 O2' C2' 98(7) . . . . ?
O2 Fe1 O2' C2' 95(7) . . . . ?
Fe1 O2' C2' C3' 176.6(4) . . . . ?
Fe1 O2' C2' C1' -3.4(4) . . . . ?
O3' C1' C2' O2' 180.00(5) . . . . ?
O1' C1' C2' O2' 0.03(9) . . . . ?
O3' C1' C2' C3' -0.02(10) . . . . ?
O1' C1' C2' C3' -179.99(6) . . . . ?
O2' C2' C3' C4' 19.9(7) . . . . ?
C1' C2' C3' C4' -160.0(7) . . . . ?
C2' C3' C4' C5' 74.7(5) . . . . ?
C2' C3' C4' C9' -105.2(5) . . . . ?
C9' C4' C5' C6' -0.04(10) . . . . ?
C3' C4' C5' C6' -179.98(5) . . . . ?
C4' C5' C6' C7' 0.01(10) . . . . ?
C5' C6' C7' C8' 0.01(9) . . . . ?
C6' C7' C8' C9' 0.00(10) . . . . ?
C5' C4' C9' C8' 0.05(12) . . . . ?
C3' C4' C9' C8' 179.98(7) . . . . ?
C7' C8' C9' C4' -0.03(12) . . . . ?
O1' Fe1 N11 C107 -43.9(5) . . . . ?
O1 Fe1 N11 C107 -43.9(8) . . . . ?
N31 Fe1 N11 C107 121.4(3) . . . . ?
N21 Fe1 N11 C107 -152.0(3) . . . . ?
O2' Fe1 N11 C107 29.4(4) . . . . ?
O2 Fe1 N11 C107 33.4(7) . . . . ?
O1' Fe1 N11 N12 149.6(4) . . . . ?
O1 Fe1 N11 N12 149.6(7) . . . . ?
N31 Fe1 N11 N12 -45.1(2) . . . . ?
N21 Fe1 N11 N12 41.5(2) . . . . ?
O2' Fe1 N11 N12 -137.1(3) . . . . ?
O2 Fe1 N11 N12 -133.1(6) . . . . ?
C107 N11 N12 C109 -0.3(3) . . . . ?
Fe1 N11 N12 C109 170.5(2) . . . . ?
C107 N11 N12 B1 -167.3(3) . . . . ?
Fe1 N11 N12 B1 3.4(3) . . . . ?
N22 B1 N12 C109 132.5(3) . . . . ?
N32 B1 N12 C109 -107.5(3) . . . . ?
N22 B1 N12 N11 -63.2(3) . . . . ?
N32 B1 N12 N11 56.8(4) . . . . ?
O1' Fe1 N21 C122 7.9(5) . . . . ?
O1 Fe1 N21 C122 15.1(8) . . . . ?
N11 Fe1 N21 C122 135.1(3) . . . . ?
N31 Fe1 N21 C122 -132.3(3) . . . . ?
O2' Fe1 N21 C122 -85(7) . . . . ?
O2 Fe1 N21 C122 -83(3) . . . . ?
O1' Fe1 N21 N22 -172.0(4) . . . . ?
O1 Fe1 N21 N22 -164.8(8) . . . . ?
N11 Fe1 N21 N22 -44.82(19) . . . . ?
N31 Fe1 N21 N22 47.82(19) . . . . ?
O2' Fe1 N21 N22 95(7) . . . . ?
O2 Fe1 N21 N22 97(3) . . . . ?
C122 N21 N22 C124 -0.9(3) . . . . ?
Fe1 N21 N22 C124 179.01(18) . . . . ?
C122 N21 N22 B1 -178.3(3) . . . . ?
Fe1 N21 N22 B1 1.6(3) . . . . ?
N12 B1 N22 C124 -118.3(3) . . . . ?
N32 B1 N22 C124 121.5(3) . . . . ?
N12 B1 N22 N21 58.5(3) . . . . ?
N32 B1 N22 N21 -61.7(3) . . . . ?
O1' Fe1 N31 C137 25.8(6) . . . . ?
O1 Fe1 N31 C137 21.0(12) . . . . ?
N11 Fe1 N31 C137 -135.7(3) . . . . ?
N21 Fe1 N31 C137 133.2(3) . . . . ?
O2' Fe1 N31 C137 -45.2(4) . . . . ?
O2 Fe1 N31 C137 -40.1(7) . . . . ?
O1' Fe1 N31 N32 -161.1(5) . . . . ?
O1 Fe1 N31 N32 -165.9(11) . . . . ?
N11 Fe1 N31 N32 37.4(2) . . . . ?
N21 Fe1 N31 N32 -53.6(2) . . . . ?
O2' Fe1 N31 N32 128.0(4) . . . . ?
O2 Fe1 N31 N32 133.1(7) . . . . ?
C137 N31 N32 C139 0.2(3) . . . . ?
Fe1 N31 N32 C139 -175.01(19) . . . . ?
C137 N31 N32 B1 -173.8(3) . . . . ?
Fe1 N31 N32 B1 10.9(3) . . . . ?
N22 B1 N32 C139 -117.5(3) . . . . ?
N12 B1 N32 C139 120.9(3) . . . . ?
N22 B1 N32 N31 55.1(3) . . . . ?
N12 B1 N32 N31 -66.5(3) . . . . ?
C106 C101 C102 C103 1.4(5) . . . . ?
C107 C101 C102 C103 178.5(3) . . . . ?
C101 C102 C103 C104 -1.2(6) . . . . ?
C102 C103 C104 C105 0.1(6) . . . . ?
C103 C104 C105 C106 0.8(6) . . . . ?
C104 C105 C106 C101 -0.6(6) . . . . ?
C102 C101 C106 C105 -0.4(5) . . . . ?
C107 C101 C106 C105 -177.6(3) . . . . ?
N12 N11 C107 C108 0.7(3) . . . . ?
Fe1 N11 C107 C108 -166.5(2) . . . . ?
N12 N11 C107 C101 -177.9(3) . . . . ?
Fe1 N11 C107 C101 14.9(5) . . . . ?
C102 C101 C107 N11 38.5(5) . . . . ?
C106 C101 C107 N11 -144.4(3) . . . . ?
C102 C101 C107 C108 -139.8(4) . . . . ?
C106 C101 C107 C108 37.3(5) . . . . ?
N11 C107 C108 C109 -0.9(4) . . . . ?
C101 C107 C108 C109 177.6(3) . . . . ?
N11 N12 C109 C108 -0.3(3) . . . . ?
B1 N12 C109 C108 165.4(3) . . . . ?
N11 N12 C109 C110 176.9(3) . . . . ?
B1 N12 C109 C110 -17.4(5) . . . . ?
C107 C108 C109 N12 0.7(4) . . . . ?
C107 C108 C109 C110 -176.3(3) . . . . ?
N12 C109 C110 C115 134.5(3) . . . . ?
C108 C109 C110 C115 -49.0(5) . . . . ?
N12 C109 C110 C111 -47.4(5) . . . . ?
C108 C109 C110 C111 129.2(4) . . . . ?
C115 C110 C111 C112 -1.4(5) . . . . ?
C109 C110 C111 C112 -179.5(3) . . . . ?
C110 C111 C112 C113 1.0(5) . . . . ?
C111 C112 C113 C114 -0.1(6) . . . . ?
C112 C113 C114 C115 -0.3(6) . . . . ?
C111 C110 C115 C114 0.9(5) . . . . ?
C109 C110 C115 C114 179.1(3) . . . . ?
C113 C114 C115 C110 -0.1(5) . . . . ?
C121 C116 C117 C118 -1.2(5) . . . . ?
C122 C116 C117 C118 179.4(3) . . . . ?
C116 C117 C118 C119 0.0(5) . . . . ?
C117 C118 C119 C120 1.2(6) . . . . ?
C118 C119 C120 C121 -1.1(6) . . . . ?
C119 C120 C121 C116 -0.2(5) . . . . ?
C117 C116 C121 C120 1.4(5) . . . . ?
C122 C116 C121 C120 -179.3(3) . . . . ?
N22 N21 C122 C123 1.6(3) . . . . ?
Fe1 N21 C122 C123 -178.3(2) . . . . ?
N22 N21 C122 C116 -177.9(3) . . . . ?
Fe1 N21 C122 C116 2.2(5) . . . . ?
C121 C116 C122 N21 45.8(5) . . . . ?
C117 C116 C122 N21 -134.9(3) . . . . ?
C121 C116 C122 C123 -133.6(4) . . . . ?
C117 C116 C122 C123 45.7(5) . . . . ?
N21 C122 C123 C124 -1.6(4) . . . . ?
C116 C122 C123 C124 177.8(3) . . . . ?
N21 N22 C124 C123 -0.1(3) . . . . ?
B1 N22 C124 C123 176.9(3) . . . . ?
N21 N22 C124 C125 179.7(3) . . . . ?
B1 N22 C124 C125 -3.3(5) . . . . ?
C122 C123 C124 N22 1.0(3) . . . . ?
C122 C123 C124 C125 -178.7(3) . . . . ?
N22 C124 C125 C126 -37.3(5) . . . . ?
C123 C124 C125 C126 142.4(3) . . . . ?
N22 C124 C125 C130 145.8(3) . . . . ?
C123 C124 C125 C130 -34.5(5) . . . . ?
C130 C125 C126 C127 -3.1(5) . . . . ?
C124 C125 C126 C127 179.9(3) . . . . ?
C125 C126 C127 C128 2.2(5) . . . . ?
C126 C127 C128 C129 0.4(6) . . . . ?
C127 C128 C129 C130 -2.0(6) . . . . ?
C128 C129 C130 C125 1.1(5) . . . . ?
C126 C125 C130 C129 1.5(5) . . . . ?
C124 C125 C130 C129 178.7(3) . . . . ?
C136 C131 C132 C133 -1.2(5) . . . . ?
C137 C131 C132 C133 176.7(3) . . . . ?
C131 C132 C133 C134 2.4(6) . . . . ?
C132 C133 C134 C135 -1.8(7) . . . . ?
C133 C134 C135 C136 0.1(7) . . . . ?
C132 C131 C136 C135 -0.5(5) . . . . ?
C137 C131 C136 C135 -178.3(3) . . . . ?
C134 C135 C136 C131 1.1(6) . . . . ?
N32 N31 C137 C138 -0.3(3) . . . . ?
Fe1 N31 C137 C138 173.1(2) . . . . ?
N32 N31 C137 C131 178.4(3) . . . . ?
Fe1 N31 C137 C131 -8.1(5) . . . . ?
C136 C131 C137 N31 -28.5(5) . . . . ?
C132 C131 C137 N31 153.7(3) . . . . ?
C136 C131 C137 C138 150.0(4) . . . . ?
C132 C131 C137 C138 -27.8(5) . . . . ?
N31 C137 C138 C139 0.3(4) . . . . ?
C131 C137 C138 C139 -178.4(3) . . . . ?
N31 N32 C139 C138 -0.1(3) . . . . ?
B1 N32 C139 C138 173.2(3) . . . . ?
N31 N32 C139 C140 -176.8(3) . . . . ?
B1 N32 C139 C140 -3.5(5) . . . . ?
C137 C138 C139 N32 -0.2(4) . . . . ?
C137 C138 C139 C140 176.4(3) . . . . ?
N32 C139 C140 C145 -51.6(5) . . . . ?
C138 C139 C140 C145 132.3(4) . . . . ?
N32 C139 C140 C141 129.4(3) . . . . ?
C138 C139 C140 C141 -46.6(5) . . . . ?
C145 C140 C141 C142 1.7(5) . . . . ?
C139 C140 C141 C142 -179.3(3) . . . . ?
C140 C141 C142 C143 -0.5(6) . . . . ?
C141 C142 C143 C144 -0.3(6) . . . . ?
C142 C143 C144 C145 0.1(6) . . . . ?
C143 C144 C145 C140 1.1(6) . . . . ?
C141 C140 C145 C144 -2.0(5) . . . . ?
C139 C140 C145 C144 179.1(3) . . . . ?
