#------------------------------------------------------------------------------
#$Date: 2019-11-24 08:16:34 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/80/4088096.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_4088096
loop_
_publ_author_name
'Schaefer, Brian A.'
'Margulieux, Grant W.'
'Tiedemann, Margaret A.'
'Small, Brooke L.'
'Chirik, Paul J.'
_publ_section_title
;
 Synthesis and Electronic Structure of Iron Borate Betaine Complexes as a
 Route to Single-Component Iron Ethylene Oligomerization and
 Polymerization Catalysts
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5615
_journal_paper_doi               10.1021/acs.organomet.5b00839
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C88 H86 Br Fe N4 P2'
_chemical_formula_weight         1397.31
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.1200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.1329(6)
_cell_length_b                   10.3301(3)
_cell_length_c                   29.5942(7)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.55
_cell_measurement_theta_min      4.04
_cell_volume                     7302.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP 3 (Farraguia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 92 (Giacavazzo, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54185
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            23715
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         65.58
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2932
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0251
_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)+(0.0320P)²+7.3622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                5800
_reflns_number_total             6042
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om5b00839_si_003.cif
_cod_data_source_block           bs27
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4088096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.50404(6) 0.00448(13) 0.16400(5) 0.0140(3) Uani 1 1 d .
C1S C 0.94561(7) -0.08780(17) 0.02593(6) 0.0258(3) Uani 1 1 d .
H1S H 0.9322 -0.1076 -0.0070 0.031 Uiso 1 1 calc R
C2 C 0.44565(6) 0.04052(13) 0.15408(5) 0.0140(3) Uani 1 1 d .
C2S C 0.95037(7) -0.18478(16) 0.05919(7) 0.0259(4) Uani 1 1 d .
H2S H 0.9399 -0.2710 0.0491 0.031 Uiso 1 1 calc R
C3 C 0.41621(6) 0.00677(14) 0.10400(5) 0.0156(3) Uani 1 1 d .
C3S C 0.97037(6) -0.15592(16) 0.10702(6) 0.0262(4) Uani 1 1 d .
H3S H 0.9738 -0.2226 0.1299 0.031 Uiso 1 1 calc R
C4 C 0.36245(6) 0.01936(14) 0.07322(5) 0.0187(3) Uani 1 1 d .
H4 H 0.3334 0.0536 0.0840 0.022 Uiso 1 1 calc R
C4S C 0.98542(7) -0.03043(17) 0.12196(6) 0.0273(4) Uani 1 1 d .
H4S H 0.9993 -0.0111 0.1549 0.033 Uiso 1 1 calc R
C5 C 0.35143(7) -0.01991(15) 0.02517(5) 0.0221(3) Uani 1 1 d .
H5 H 0.3145 -0.0107 0.0039 0.027 Uiso 1 1 calc R
C5S C 0.98018(7) 0.06703(17) 0.08867(6) 0.0274(4) Uani 1 1 d .
H5S H 0.9902 0.1534 0.0988 0.033 Uiso 1 1 calc R
C6 C 0.39195(7) -0.07066(15) 0.00823(5) 0.0223(3) Uani 1 1 d .
H6 H 0.3828 -0.0953 -0.0242 0.027 Uiso 1 1 calc R
C6S C 0.96037(7) 0.03818(16) 0.04067(6) 0.0259(4) Uani 1 1 d .
H6S H 0.9569 0.1048 0.0178 0.031 Uiso 1 1 calc R
C7 C 0.44765(6) -0.08653(14) 0.03899(5) 0.0186(3) Uani 1 1 d .
C8 C 0.49423(7) -0.13564(14) 0.02688(6) 0.0211(3) Uani 1 1 d .
H8 H 0.4896 -0.1633 -0.0047 0.025 Uiso 1 1 calc R
C9 C 0.54606(7) -0.14343(14) 0.06071(6) 0.0209(3) Uani 1 1 d .
H9 H 0.5765 -0.1776 0.0518 0.025 Uiso 1 1 calc R
C10 C 0.55581(6) -0.10231(14) 0.10833(5) 0.0184(3) Uani 1 1 d .
H10 H 0.5920 -0.1090 0.1310 0.022 Uiso 1 1 calc R
C11 C 0.51150(6) -0.05229(13) 0.12098(5) 0.0155(3) Uani 1 1 d .
C12 C 0.45783(6) -0.04665(14) 0.08613(5) 0.0161(3) Uani 1 1 d .
C13 C 0.59735(6) 0.00777(15) 0.21539(5) 0.0166(3) Uani 1 1 d .
C14 C 0.62100(7) -0.10335(16) 0.24107(5) 0.0221(3) Uani 1 1 d .
C15 C 0.67828(8) -0.12395(18) 0.24946(6) 0.0318(4) Uani 1 1 d .
H15 H 0.6954 -0.1991 0.2663 0.038 Uiso 1 1 calc R
C16 C 0.71044(7) -0.0370(2) 0.23367(6) 0.0349(4) Uani 1 1 d .
H16 H 0.7491 -0.0536 0.2392 0.042 Uiso 1 1 calc R
C17 C 0.68661(7) 0.07367(19) 0.20994(6) 0.0278(4) Uani 1 1 d .
H17 H 0.7094 0.1336 0.2000 0.033 Uiso 1 1 calc R
C18 C 0.62962(6) 0.09951(16) 0.20018(5) 0.0193(3) Uani 1 1 d .
C19 C 0.60505(6) 0.22377(15) 0.17472(6) 0.0207(3) Uani 1 1 d .
H19 H 0.5650 0.2282 0.1739 0.025 Uiso 1 1 calc R
C20 C 0.60607(7) 0.22580(17) 0.12325(6) 0.0262(4) Uani 1 1 d .
H20A H 0.6449 0.2208 0.1229 0.039 Uiso 1 1 calc R
H20B H 0.5890 0.3063 0.1079 0.039 Uiso 1 1 calc R
H20C H 0.5849 0.1517 0.1060 0.039 Uiso 1 1 calc R
C21 C 0.63457(8) 0.34440(18) 0.20083(7) 0.0343(4) Uani 1 1 d .
H21A H 0.6318 0.3458 0.2331 0.051 Uiso 1 1 calc R
H21B H 0.6168 0.4221 0.1837 0.051 Uiso 1 1 calc R
H21C H 0.6741 0.3426 0.2024 0.051 Uiso 1 1 calc R
C22 C 0.58512(7) -0.20010(16) 0.25738(6) 0.0269(4) Uani 1 1 d .
H22 H 0.5518 -0.1520 0.2602 0.032 Uiso 1 1 calc R
C23 C 0.56341(12) -0.3054(2) 0.22013(8) 0.0531(6) Uani 1 1 d .
H23A H 0.5407 -0.2660 0.1902 0.080 Uiso 1 1 calc R
H23B H 0.5404 -0.3666 0.2313 0.080 Uiso 1 1 calc R
H23C H 0.5951 -0.3514 0.2149 0.080 Uiso 1 1 calc R
C24 C 0.61485(9) -0.2589(2) 0.30602(7) 0.0426(5) Uani 1 1 d .
H24A H 0.6456 -0.3143 0.3038 0.064 Uiso 1 1 calc R
H24B H 0.5882 -0.3107 0.3165 0.064 Uiso 1 1 calc R
H24C H 0.6299 -0.1895 0.3290 0.064 Uiso 1 1 calc R
C25 C 0.37458(6) 0.14528(14) 0.17986(5) 0.0165(3) Uani 1 1 d .
H25A H 0.3676 0.1577 0.2107 0.020 Uiso 1 1 calc R
H25B H 0.3478 0.0795 0.1616 0.020 Uiso 1 1 calc R
C26 C 0.36449(6) 0.27349(14) 0.15235(5) 0.0165(3) Uani 1 1 d .
H26A H 0.3647 0.2583 0.1194 0.020 Uiso 1 1 calc R
H26B H 0.3950 0.3350 0.1676 0.020 Uiso 1 1 calc R
C27 C 0.24894(6) 0.22679(15) 0.11206(6) 0.0223(3) Uani 1 1 d .
C28 C 0.22933(8) 0.12559(19) 0.13344(8) 0.0395(5) Uani 1 1 d .
H28 H 0.2376 0.1242 0.1670 0.047 Uiso 1 1 calc R
C29 C 0.19766(9) 0.0262(2) 0.10627(9) 0.0542(6) Uani 1 1 d .
H29 H 0.1855 -0.0436 0.1215 0.065 Uiso 1 1 calc R
C30 C 0.18397(9) 0.02848(19) 0.05767(8) 0.0479(6) Uani 1 1 d .
H30 H 0.1623 -0.0395 0.0392 0.057 Uiso 1 1 calc R
C31 C 0.20172(8) 0.12926(19) 0.03582(8) 0.0397(5) Uani 1 1 d .
H31 H 0.1917 0.1319 0.0021 0.048 Uiso 1 1 calc R
C32 C 0.23431(7) 0.22758(17) 0.06281(6) 0.0292(4) Uani 1 1 d .
H32 H 0.2468 0.2963 0.0473 0.035 Uiso 1 1 calc R
C33 C 0.29068(6) 0.48519(14) 0.11275(5) 0.0172(3) Uani 1 1 d .
C34 C 0.33216(7) 0.52714(15) 0.09395(6) 0.0227(3) Uani 1 1 d .
H34 H 0.3648 0.4760 0.0982 0.027 Uiso 1 1 calc R
C35 C 0.32622(7) 0.64327(16) 0.06909(6) 0.0250(4) Uani 1 1 d .
H35 H 0.3549 0.6711 0.0567 0.030 Uiso 1 1 calc R
C36 C 0.27895(7) 0.71853(15) 0.06225(6) 0.0227(3) Uani 1 1 d .
H36 H 0.2751 0.7980 0.0454 0.027 Uiso 1 1 calc R
C37 C 0.23715(7) 0.67694(16) 0.08029(6) 0.0236(3) Uani 1 1 d .
H37 H 0.2043 0.7275 0.0754 0.028 Uiso 1 1 calc R
C38 C 0.24311(6) 0.56195(15) 0.10548(5) 0.0206(3) Uani 1 1 d .
H38 H 0.2144 0.5350 0.1180 0.025 Uiso 1 1 calc R
N1 N 0.53867(5) 0.03274(11) 0.20640(4) 0.0143(2) Uani 1 1 d .
N2 N 0.43215(5) 0.09783(11) 0.18849(4) 0.0144(2) Uani 1 1 d .
P1 P 0.296436(15) 0.34374(4) 0.151438(13) 0.01832(9) Uani 1 1 d .
Fe1 Fe 0.5000 0.12109(3) 0.2500 0.01181(8) Uani 1 2 d S
Br1 Br 0.5000 0.35735(2) 0.2500 0.02005(7) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
N1 C1 C2 117.52(13) . .
N1 C1 C11 133.67(13) . .
C2 C1 C11 108.72(12) . .
C2S C1S C6S 120.05(16) . .
N2 C2 C1 116.61(12) . .
N2 C2 C3 135.73(13) . .
C1 C2 C3 107.56(12) . .
C3S C2S C1S 119.80(16) . .
C4 C3 C12 118.24(13) . .
C4 C3 C2 136.18(14) . .
C12 C3 C2 105.52(12) . .
C2S C3S C4S 120.43(15) . .
C3 C4 C5 118.67(14) . .
C3S C4S C5S 119.82(16) . .
C6 C5 C4 122.63(14) . .
C6S C5S C4S 119.84(16) . .
C5 C6 C7 120.33(14) . .
C5S C6S C1S 120.06(16) . .
C12 C7 C8 116.55(14) . .
C12 C7 C6 116.27(14) . .
C8 C7 C6 127.16(14) . .
C9 C8 C7 120.34(14) . .
C8 C9 C10 122.49(15) . .
C11 C10 C9 118.48(14) . .
C10 C11 C12 118.81(13) . .
C10 C11 C1 135.81(14) . .
C12 C11 C1 105.36(12) . .
C7 C12 C11 123.31(14) . .
C7 C12 C3 123.86(14) . .
C11 C12 C3 112.82(13) . .
C14 C13 C18 122.30(14) . .
C14 C13 N1 118.97(13) . .
C18 C13 N1 118.65(13) . .
C15 C14 C13 117.39(16) . .
C15 C14 C22 121.49(15) . .
C13 C14 C22 121.07(14) . .
C16 C15 C14 121.22(16) . .
C17 C16 C15 120.28(15) . .
C16 C17 C18 121.31(17) . .
C17 C18 C13 117.44(15) . .
C17 C18 C19 119.79(15) . .
C13 C18 C19 122.76(13) . .
C18 C19 C21 112.27(13) . .
C18 C19 C20 112.02(13) . .
C21 C19 C20 109.59(13) . .
C14 C22 C23 110.71(15) . .
C14 C22 C24 113.32(15) . .
C23 C22 C24 110.98(16) . .
N2 C25 C26 111.76(12) . .
C25 C26 P1 110.24(10) . .
C32 C27 C28 117.84(16) . .
C32 C27 P1 124.74(12) . .
C28 C27 P1 117.28(14) . .
C27 C28 C29 120.81(19) . .
C30 C29 C28 120.37(19) . .
C29 C30 C31 119.69(19) . .
C30 C31 C32 120.23(19) . .
C27 C32 C31 121.02(17) . .
C38 C33 C34 118.24(14) . .
C38 C33 P1 116.54(12) . .
C34 C33 P1 124.96(11) . .
C35 C34 C33 120.55(15) . .
C36 C35 C34 120.61(15) . .
C35 C36 C37 119.30(15) . .
C38 C37 C36 120.31(14) . .
C37 C38 C33 120.97(15) . .
C1 N1 C13 118.14(12) . .
C1 N1 Fe1 113.26(9) . .
C13 N1 Fe1 128.43(9) . .
C2 N2 C25 119.56(12) . .
C2 N2 Fe1 113.04(9) . .
C25 N2 Fe1 127.27(9) . .
C33 P1 C27 102.61(7) . .
C33 P1 C26 102.39(7) . .
C27 P1 C26 99.59(7) . .
N1 Fe1 N1 127.26(7) . 2_655
N1 Fe1 N2 79.56(5) . .
N1 Fe1 N2 94.53(5) 2_655 .
N1 Fe1 N2 94.53(5) . 2_655
N1 Fe1 N2 79.56(5) 2_655 2_655
N2 Fe1 N2 166.77(7) . 2_655
N1 Fe1 Br1 116.37(3) . .
N1 Fe1 Br1 116.37(3) 2_655 .
N2 Fe1 Br1 96.62(3) . .
N2 Fe1 Br1 96.62(3) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.3183(19) .
C1 C2 1.453(2) .
C1 C11 1.466(2) .
C1S C2S 1.383(2) .
C1S C6S 1.386(2) .
C2 N2 1.3107(19) .
C2 C3 1.478(2) .
C2S C3S 1.379(3) .
C3 C4 1.381(2) .
C3 C12 1.422(2) .
C3S C4S 1.384(3) .
C4 C5 1.421(2) .
C4S C5S 1.386(2) .
C5 C6 1.372(2) .
C5S C6S 1.384(2) .
C6 C7 1.422(2) .
C7 C12 1.400(2) .
C7 C8 1.420(2) .
C8 C9 1.377(2) .
C9 C10 1.418(2) .
C10 C11 1.381(2) .
C11 C12 1.422(2) .
C13 C14 1.403(2) .
C13 C18 1.409(2) .
C13 N1 1.4382(18) .
C14 C15 1.399(2) .
C14 C22 1.522(2) .
C15 C16 1.383(3) .
C16 C17 1.377(3) .
C17 C18 1.396(2) .
C18 C19 1.519(2) .
C19 C21 1.531(2) .
C19 C20 1.532(2) .
C22 C23 1.524(3) .
C22 C24 1.527(2) .
C25 N2 1.4728(18) .
C25 C26 1.534(2) .
C26 P1 1.8504(15) .
C27 C32 1.388(3) .
C27 C28 1.389(2) .
C27 P1 1.8377(17) .
C28 C29 1.391(3) .
C29 C30 1.371(3) .
C30 C31 1.371(3) .
C31 C32 1.390(3) .
C33 C38 1.395(2) .
C33 C34 1.395(2) .
C33 P1 1.8341(15) .
C34 C35 1.391(2) .
C35 C36 1.381(2) .
C36 C37 1.386(2) .
C37 C38 1.385(2) .
N1 Fe1 2.0547(12) .
N2 Fe1 2.0852(12) .
Fe1 N1 2.0547(12) 2_655
Fe1 N2 2.0852(12) 2_655
Fe1 Br1 2.4406(4) .
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_4
N1 C1 C2 N2 -0.40(19) .
C11 C1 C2 N2 -177.37(12) .
N1 C1 C2 C3 176.52(12) .
C11 C1 C2 C3 -0.45(15) .
C6S C1S C2S C3S -0.7(2) .
N2 C2 C3 C4 -1.5(3) .
C1 C2 C3 C4 -177.55(16) .
N2 C2 C3 C12 175.67(16) .
C1 C2 C3 C12 -0.39(15) .
C1S C2S C3S C4S 0.4(2) .
C12 C3 C4 C5 -0.8(2) .
C2 C3 C4 C5 176.09(15) .
C2S C3S C4S C5S 0.2(2) .
C3 C4 C5 C6 0.5(2) .
C3S C4S C5S C6S -0.5(3) .
C4 C5 C6 C7 0.3(2) .
C4S C5S C6S C1S 0.2(3) .
C2S C1S C6S C5S 0.4(3) .
C5 C6 C7 C12 -0.6(2) .
C5 C6 C7 C8 -179.10(15) .
C12 C7 C8 C9 0.6(2) .
C6 C7 C8 C9 179.05(15) .
C7 C8 C9 C10 -0.8(2) .
C8 C9 C10 C11 -0.2(2) .
C9 C10 C11 C12 1.3(2) .
C9 C10 C11 C1 -176.78(15) .
N1 C1 C11 C10 3.1(3) .
C2 C1 C11 C10 179.39(16) .
N1 C1 C11 C12 -175.18(15) .
C2 C1 C11 C12 1.11(15) .
C8 C7 C12 C11 0.6(2) .
C6 C7 C12 C11 -178.04(13) .
C8 C7 C12 C3 178.91(13) .
C6 C7 C12 C3 0.3(2) .
C10 C11 C12 C7 -1.6(2) .
C1 C11 C12 C7 177.04(13) .
C10 C11 C12 C3 179.95(13) .
C1 C11 C12 C3 -1.42(16) .
C4 C3 C12 C7 0.5(2) .
C2 C3 C12 C7 -177.30(13) .
C4 C3 C12 C11 178.91(13) .
C2 C3 C12 C11 1.15(16) .
C18 C13 C14 C15 -2.9(2) .
N1 C13 C14 C15 -179.50(14) .
C18 C13 C14 C22 179.47(14) .
N1 C13 C14 C22 2.9(2) .
C13 C14 C15 C16 1.0(2) .
C22 C14 C15 C16 178.63(16) .
C14 C15 C16 C17 1.2(3) .
C15 C16 C17 C18 -1.6(3) .
C16 C17 C18 C13 -0.2(2) .
C16 C17 C18 C19 178.88(15) .
C14 C13 C18 C17 2.5(2) .
N1 C13 C18 C17 179.16(13) .
C14 C13 C18 C19 -176.57(14) .
N1 C13 C18 C19 0.1(2) .
C17 C18 C19 C21 -56.6(2) .
C13 C18 C19 C21 122.49(16) .
C17 C18 C19 C20 67.22(18) .
C13 C18 C19 C20 -113.70(16) .
C15 C14 C22 C23 -86.6(2) .
C13 C14 C22 C23 91.0(2) .
C15 C14 C22 C24 38.9(2) .
C13 C14 C22 C24 -143.58(16) .
N2 C25 C26 P1 -170.16(10) .
C32 C27 C28 C29 2.1(3) .
P1 C27 C28 C29 -173.74(17) .
C27 C28 C29 C30 -1.8(4) .
C28 C29 C30 C31 0.1(4) .
C29 C30 C31 C32 1.2(3) .
C28 C27 C32 C31 -0.9(3) .
P1 C27 C32 C31 174.67(15) .
C30 C31 C32 C27 -0.8(3) .
C38 C33 C34 C35 0.7(2) .
P1 C33 C34 C35 -173.17(12) .
C33 C34 C35 C36 -0.5(2) .
C34 C35 C36 C37 -0.3(2) .
C35 C36 C37 C38 0.9(2) .
C36 C37 C38 C33 -0.7(2) .
C34 C33 C38 C37 -0.1(2) .
P1 C33 C38 C37 174.31(12) .
C2 C1 N1 C13 -174.78(12) .
C11 C1 N1 C13 1.3(2) .
C2 C1 N1 Fe1 1.02(16) .
C11 C1 N1 Fe1 177.05(13) .
C14 C13 N1 C1 -101.15(16) .
C18 C13 N1 C1 82.11(17) .
C14 C13 N1 Fe1 83.78(16) .
C18 C13 N1 Fe1 -92.96(15) .
C1 C2 N2 C25 175.73(12) .
C3 C2 N2 C25 -0.1(2) .
C1 C2 N2 Fe1 -0.43(15) .
C3 C2 N2 Fe1 -176.23(14) .
C26 C25 N2 C2 -78.19(16) .
C26 C25 N2 Fe1 97.36(13) .
C38 C33 P1 C27 78.22(13) .
C34 C33 P1 C27 -107.83(14) .
C38 C33 P1 C26 -178.84(12) .
C34 C33 P1 C26 -4.89(15) .
C32 C27 P1 C33 24.75(16) .
C28 C27 P1 C33 -159.69(14) .
C32 C27 P1 C26 -80.37(15) .
C28 C27 P1 C26 95.19(15) .
C25 C26 P1 C33 -174.99(10) .
C25 C26 P1 C27 -69.70(11) .
C1 N1 Fe1 N1 86.80(10) 2_655
C13 N1 Fe1 N1 -97.93(12) 2_655
C1 N1 Fe1 N2 -0.94(10) .
C13 N1 Fe1 N2 174.33(13) .
C1 N1 Fe1 N2 167.11(10) 2_655
C13 N1 Fe1 N2 -17.62(12) 2_655
C1 N1 Fe1 Br1 -93.20(10) .
C13 N1 Fe1 Br1 82.07(12) .
C2 N2 Fe1 N1 0.73(10) .
C25 N2 Fe1 N1 -175.06(12) .
C2 N2 Fe1 N1 -126.35(10) 2_655
C25 N2 Fe1 N1 57.86(12) 2_655
C2 N2 Fe1 N2 -63.59(9) 2_655
C25 N2 Fe1 N2 120.61(11) 2_655
C2 N2 Fe1 Br1 116.41(9) .
C25 N2 Fe1 Br1 -59.39(11) .
