#------------------------------------------------------------------------------
#$Date: 2016-02-05 02:46:43 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176114 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/72/7037286.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_7037286
loop_
_publ_author_name
'Hanf, Schirin'
'García-Rodríguez, Raúl'
'Bond, Andrew D.'
'Hey-Hawkins, Evamarie'
'Wright, Dominic S.'
_publ_section_title
;
 Sterically-constrained tripodal phosphorus-bridged tris-pyridyl ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              276
_journal_page_last               283
_journal_paper_doi               10.1039/c5dt04155d
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C19 H18 Cl F3 Fe N3 O3 P S, C4 H8 O'
_chemical_formula_sum            'C23 H26 Cl F3 Fe N3 O4 P S'
_chemical_formula_weight         619.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-16 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.0326(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7879(4)
_cell_length_b                   8.6473(2)
_cell_length_c                   22.5638(6)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.67
_cell_measurement_theta_min      3.22
_cell_volume                     2679.87(12)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.664
_diffrn_reflns_theta_max         66.664
_diffrn_reflns_theta_min         3.218
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    7.225
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4745
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0452P)²+1.8986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4204
_reflns_number_total             4745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04155d2.cif
_cod_data_source_block           6_THF
_cod_depositor_comments
'Adding full bibliography for 7037282--7037287.cif.'
_cod_database_code               7037286
_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.
;
_shelx_estimated_absorpt_t_min   0.341
_shelx_estimated_absorpt_t_max   0.562
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.75053(3) 0.23854(4) 0.37127(2) 0.03482(12) Uani 1 1 d . . . . .
Cl1 Cl 0.69871(7) 0.47016(9) 0.33885(3) 0.0754(3) Uani 1 1 d . . . . .
P1 P 0.85433(4) -0.10669(7) 0.37926(3) 0.03592(16) Uani 1 1 d . . . . .
N1 N 0.89801(13) 0.2050(2) 0.40327(8) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.76758(17) 0.0895(3) 0.29070(9) 0.0467(5) Uani 1 1 d . . . . .
N3 N 0.68133(13) 0.0441(2) 0.40224(9) 0.0361(4) Uani 1 1 d . . . . .
C11 C 0.92970(15) 0.0568(2) 0.40685(9) 0.0285(5) Uani 1 1 d . . . . .
C12 C 1.02440(16) 0.0193(3) 0.42738(10) 0.0353(5) Uani 1 1 d . . . . .
H12 H 1.0445 -0.0858 0.4300 0.042 Uiso 1 1 calc R U . . .
C13 C 1.08926(17) 0.1364(3) 0.44401(11) 0.0417(6) Uani 1 1 d . . . . .
H13 H 1.1549 0.1134 0.4575 0.050 Uiso 1 1 calc R U . . .
C14 C 1.05732(18) 0.2856(3) 0.44069(12) 0.0437(6) Uani 1 1 d . . . . .
H14 H 1.1010 0.3674 0.4521 0.052 Uiso 1 1 calc R U . . .
C15 C 0.96125(18) 0.3190(3) 0.42071(11) 0.0370(5) Uani 1 1 d . . . . .
C16 C 0.9261(2) 0.4825(3) 0.41702(16) 0.0563(8) Uani 1 1 d . . . . .
H16A H 0.9055 0.5082 0.3755 0.085 Uiso 1 1 calc R U . . .
H16B H 0.9789 0.5520 0.4319 0.085 Uiso 1 1 calc R U . . .
H16C H 0.8710 0.4946 0.4412 0.085 Uiso 1 1 calc R U . . .
C21 C 0.82127(19) -0.0405(3) 0.30265(11) 0.0440(6) Uani 1 1 d . . . . .
C22 C 0.8526(2) -0.1356(4) 0.25857(14) 0.0644(9) Uani 1 1 d . . . . .
H22 H 0.8922 -0.2235 0.2684 0.077 Uiso 1 1 calc R U . . .
C23 C 0.8241(3) -0.0981(5) 0.19912(16) 0.0837(12) Uani 1 1 d . . . . .
H23 H 0.8452 -0.1590 0.1676 0.100 Uiso 1 1 calc R U . . .
C24 C 0.7661(3) 0.0256(5) 0.18738(15) 0.0823(12) Uani 1 1 d . . . . .
H24 H 0.7440 0.0486 0.1473 0.099 Uiso 1 1 calc R U . . .
C25 C 0.7379(3) 0.1208(4) 0.23281(13) 0.0655(9) Uani 1 1 d . . . . .
C26 C 0.6725(4) 0.2557(5) 0.21918(16) 0.0896(14) Uani 1 1 d . . . . .
H26A H 0.6166 0.2493 0.2431 0.134 Uiso 1 1 calc R U . . .
H26B H 0.6495 0.2548 0.1768 0.134 Uiso 1 1 calc R U . . .
H26C H 0.7083 0.3516 0.2287 0.134 Uiso 1 1 calc R U . . .
C31 C 0.73561(17) -0.0860(3) 0.40967(11) 0.0351(5) Uani 1 1 d . . . . .
C32 C 0.7004(2) -0.2185(3) 0.43473(14) 0.0497(7) Uani 1 1 d . . . . .
H32 H 0.7407 -0.3071 0.4411 0.060 Uiso 1 1 calc R U . . .
C33 C 0.6061(2) -0.2198(4) 0.45029(17) 0.0641(9) Uani 1 1 d . . . . .
H33 H 0.5803 -0.3094 0.4676 0.077 Uiso 1 1 calc R U . . .
C34 C 0.5500(2) -0.0903(4) 0.44041(16) 0.0633(9) Uani 1 1 d . . . . .
H34 H 0.4840 -0.0914 0.4494 0.076 Uiso 1 1 calc R U . . .
C35 C 0.58868(18) 0.0426(3) 0.41735(13) 0.0481(7) Uani 1 1 d . . . . .
C36 C 0.5308(2) 0.1878(4) 0.40731(17) 0.0674(9) Uani 1 1 d . . . . .
H36A H 0.5579 0.2683 0.4345 0.101 Uiso 1 1 calc R U . . .
H36B H 0.4630 0.1681 0.4147 0.101 Uiso 1 1 calc R U . . .
H36C H 0.5337 0.2222 0.3661 0.101 Uiso 1 1 calc R U . . .
C1 C 0.6844(2) 0.4257(3) 0.57099(13) 0.0460(6) Uani 1 1 d . . . . .
F1 F 0.69235(18) 0.3993(3) 0.62930(8) 0.0872(7) Uani 1 1 d . . . . .
F2 F 0.71578(12) 0.56877(18) 0.56296(9) 0.0632(5) Uani 1 1 d . . . . .
F3 F 0.59094(11) 0.4242(2) 0.55186(10) 0.0765(6) Uani 1 1 d . . . . .
S1 S 0.75357(4) 0.28406(7) 0.53262(3) 0.03390(14) Uani 1 1 d . . . . .
O1 O 0.73409(13) 0.3309(2) 0.47122(8) 0.0451(4) Uani 1 1 d . . . . .
O2 O 0.85158(13) 0.3113(2) 0.55713(9) 0.0510(5) Uani 1 1 d . . . . .
O3 O 0.71193(15) 0.1389(2) 0.54722(9) 0.0527(5) Uani 1 1 d . . . . .
O1S O 1.0000 0.5715(4) 0.2500 0.0840(11) Uani 1 2 d DS T P . .
C2S C 0.9287(3) 0.4792(5) 0.2189(2) 0.0887(12) Uani 1 1 d D . . . .
H1S H 0.9297 0.4939 0.1755 0.106 Uiso 1 1 calc R U . . .
H2S H 0.8631 0.5062 0.2304 0.106 Uiso 1 1 calc R U . . .
C3S C 0.9533(4) 0.3191(5) 0.2356(3) 0.147(3) Uani 1 1 d D . . . .
H3S H 0.9062 0.2780 0.2623 0.176 Uiso 1 1 calc R U . . .
H4S H 0.9510 0.2531 0.1996 0.176 Uiso 1 1 calc R U . . .
O1A O 0.4544(10) 0.0677(12) 0.7586(8) 0.082(3) Uiso 0.25 1 d D . P A -1
C2A C 0.4185(9) 0.2141(15) 0.7335(8) 0.074(4) Uiso 0.25 1 d D . P A -1
H2AA H 0.3832 0.1973 0.6939 0.089 Uiso 0.25 1 calc R U P A -1
H2AB H 0.3735 0.2629 0.7598 0.089 Uiso 0.25 1 calc R U P A -1
C3A C 0.5030(12) 0.3120(15) 0.7284(11) 0.103(10) Uiso 0.25 1 d D . P A -1
H3AA H 0.4982 0.3657 0.6895 0.123 Uiso 0.25 1 calc R U P A -1
H3AB H 0.5085 0.3905 0.7604 0.123 Uiso 0.25 1 calc R U P A -1
C4A C 0.5860(9) 0.2090(17) 0.7337(8) 0.072(4) Uiso 0.25 1 d D . P A -1
H4AA H 0.6443 0.2627 0.7523 0.086 Uiso 0.25 1 calc R U P A -1
H4AB H 0.6004 0.1705 0.6941 0.086 Uiso 0.25 1 calc R U P A -1
C5A C 0.5579(13) 0.0820(19) 0.7711(11) 0.100(7) Uiso 0.25 1 d D . P A -1
H5AA H 0.5911 -0.0149 0.7611 0.120 Uiso 0.25 1 calc R U P A -1
H5AB H 0.5748 0.1057 0.8137 0.120 Uiso 0.25 1 calc R U P A -1
O1B O 0.4866(13) 0.0699(10) 0.7294(5) 0.076(3) Uiso 0.25 1 d D . P B -2
C2B C 0.4619(19) 0.1354(15) 0.7854(8) 0.121(8) Uiso 0.25 1 d D . P B -2
H2BA H 0.5078 0.0977 0.8184 0.145 Uiso 0.25 1 calc R U P B -2
H2BB H 0.3952 0.1040 0.7933 0.145 Uiso 0.25 1 calc R U P B -2
C3B C 0.4677(19) 0.3034(13) 0.7811(7) 0.078(6) Uiso 0.25 1 d D . P B -2
H3BA H 0.5013 0.3477 0.8179 0.093 Uiso 0.25 1 calc R U P B -2
H3BB H 0.4019 0.3494 0.7747 0.093 Uiso 0.25 1 calc R U P B -2
C4B C 0.5235(14) 0.3322(12) 0.7301(6) 0.050(4) Uiso 0.25 1 d D . P B -2
H4BA H 0.5023 0.4292 0.7096 0.060 Uiso 0.25 1 calc R U P B -2
H4BB H 0.5941 0.3386 0.7425 0.060 Uiso 0.25 1 calc R U P B -2
C5B C 0.5017(13) 0.1993(14) 0.6922(5) 0.085(5) Uiso 0.25 1 d D . P B -2
H5BA H 0.4425 0.2191 0.6652 0.103 Uiso 0.25 1 calc R U P B -2
H5BB H 0.5565 0.1785 0.6678 0.103 Uiso 0.25 1 calc R U P B -2
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N3 Fe1 N1 103.27(7) .
N3 Fe1 Cl1 133.81(6) .
N1 Fe1 Cl1 120.38(6) .
N3 Fe1 N2 83.82(8) .
N1 Fe1 N2 91.81(8) .
Cl1 Fe1 N2 107.57(6) .
C11 P1 C31 107.18(10) .
C11 P1 C21 99.54(11) .
C31 P1 C21 99.51(12) .
C15 N1 C11 118.45(19) .
C15 N1 Fe1 125.10(16) .
C11 N1 Fe1 116.44(14) .
C21 N2 C25 117.9(2) .
C21 N2 Fe1 113.94(16) .
C25 N2 Fe1 128.0(2) .
C35 N3 C31 119.1(2) .
C35 N3 Fe1 124.30(18) .
C31 N3 Fe1 116.59(15) .
N1 C11 C12 122.1(2) .
N1 C11 P1 122.67(16) .
C12 C11 P1 115.04(17) .
C13 C12 C11 119.2(2) .
C13 C12 H12 120.4 .
C11 C12 H12 120.4 .
C14 C13 C12 118.7(2) .
C14 C13 H13 120.6 .
C12 C13 H13 120.6 .
C13 C14 C15 120.5(2) .
C13 C14 H14 119.7 .
C15 C14 H14 119.7 .
N1 C15 C14 120.9(2) .
N1 C15 C16 118.4(2) .
C14 C15 C16 120.6(2) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
N2 C21 C22 123.1(3) .
N2 C21 P1 121.94(18) .
C22 C21 P1 115.0(2) .
C21 C22 C23 118.0(3) .
C21 C22 H22 121.0 .
C23 C22 H22 121.0 .
C24 C23 C22 118.9(3) .
C24 C23 H23 120.5 .
C22 C23 H23 120.5 .
C23 C24 C25 121.5(3) .
C23 C24 H24 119.2 .
C25 C24 H24 119.2 .
N2 C25 C24 120.5(3) .
N2 C25 C26 118.7(3) .
C24 C25 C26 120.9(3) .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
N3 C31 C32 121.9(2) .
N3 C31 P1 122.38(18) .
C32 C31 P1 115.32(19) .
C33 C32 C31 119.0(3) .
C33 C32 H32 120.5 .
C31 C32 H32 120.5 .
C34 C33 C32 119.0(3) .
C34 C33 H33 120.5 .
C32 C33 H33 120.5 .
C33 C34 C35 120.6(3) .
C33 C34 H34 119.7 .
C35 C34 H34 119.7 .
N3 C35 C34 120.4(3) .
N3 C35 C36 117.2(3) .
C34 C35 C36 122.4(3) .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
F3 C1 F2 106.5(2) .
F3 C1 F1 108.3(2) .
F2 C1 F1 107.2(2) .
F3 C1 S1 112.01(19) .
F2 C1 S1 111.81(18) .
F1 C1 S1 110.7(2) .
O3 S1 O2 116.03(12) .
O3 S1 O1 114.95(12) .
O2 S1 O1 114.40(12) .
O3 S1 C1 104.09(13) .
O2 S1 C1 102.83(12) .
O1 S1 C1 101.91(12) .
C2S O1S C2S 110.8(4) 2_755
O1S C2S C3S 105.8(3) .
O1S C2S H1S 110.6 .
C3S C2S H1S 110.6 .
O1S C2S H2S 110.6 .
C3S C2S H2S 110.6 .
H1S C2S H2S 108.7 .
C3S C3S C2S 107.7(3) 2_755
C3S C3S H3S 110.2 2_755
C2S C3S H3S 110.2 .
C3S C3S H4S 110.2 2_755
C2S C3S H4S 110.2 .
H3S C3S H4S 108.5 .
C5A O1A C2A 107.4(7) .
C3A C2A O1A 106.9(7) .
C3A C2A H2AA 110.3 .
O1A C2A H2AA 110.3 .
C3A C2A H2AB 110.3 .
O1A C2A H2AB 110.3 .
H2AA C2A H2AB 108.6 .
C4A C3A C2A 105.6(6) .
C4A C3A H3AA 110.6 .
C2A C3A H3AA 110.6 .
C4A C3A H3AB 110.6 .
C2A C3A H3AB 110.6 .
H3AA C3A H3AB 108.8 .
C3A C4A C5A 105.2(8) .
C3A C4A H4AA 110.7 .
C5A C4A H4AA 110.7 .
C3A C4A H4AB 110.7 .
C5A C4A H4AB 110.7 .
H4AA C4A H4AB 108.8 .
O1A C5A C4A 105.2(7) .
O1A C5A H5AA 110.7 .
C4A C5A H5AA 110.7 .
O1A C5A H5AB 110.7 .
C4A C5A H5AB 110.7 .
H5AA C5A H5AB 108.8 .
C5B O1B C2B 105.3(6) .
O1B C2B C3B 108.3(7) .
O1B C2B H2BA 110.0 .
C3B C2B H2BA 110.0 .
O1B C2B H2BB 110.0 .
C3B C2B H2BB 110.0 .
H2BA C2B H2BB 108.4 .
C2B C3B C4B 104.9(6) .
C2B C3B H3BA 110.8 .
C4B C3B H3BA 110.8 .
C2B C3B H3BB 110.8 .
C4B C3B H3BB 110.8 .
H3BA C3B H3BB 108.8 .
C5B C4B C3B 103.5(7) .
C5B C4B H4BA 111.1 .
C3B C4B H4BA 111.1 .
C5B C4B H4BB 111.1 .
C3B C4B H4BB 111.1 .
H4BA C4B H4BB 109.0 .
O1B C5B C4B 108.0(7) .
O1B C5B H5BA 110.1 .
C4B C5B H5BA 110.1 .
O1B C5B H5BB 110.1 .
C4B C5B H5BB 110.1 .
H5BA C5B H5BB 108.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 2.084(2) .
Fe1 N1 2.1172(18) .
Fe1 Cl1 2.2284(8) .
Fe1 N2 2.258(2) .
P1 C11 1.831(2) .
P1 C31 1.838(2) .
P1 C21 1.840(3) .
N1 C15 1.352(3) .
N1 C11 1.354(3) .
N2 C21 1.360(4) .
N2 C25 1.362(4) .
N3 C35 1.351(3) .
N3 C31 1.353(3) .
C11 C12 1.385(3) .
C12 C13 1.381(4) .
C12 H12 0.9500 .
C13 C14 1.363(4) .
C13 H13 0.9500 .
C14 C15 1.392(4) .
C14 H14 0.9500 .
C15 C16 1.495(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C21 C22 1.388(4) .
C22 C23 1.402(5) .
C22 H22 0.9500 .
C23 C24 1.347(6) .
C23 H23 0.9500 .
C24 C25 1.397(5) .
C24 H24 0.9500 .
C25 C26 1.490(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C31 C32 1.384(4) .
C32 C33 1.376(4) .
C32 H32 0.9500 .
C33 C34 1.368(5) .
C33 H33 0.9500 .
C34 C35 1.387(4) .
C34 H34 0.9500 .
C35 C36 1.494(4) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C1 F3 1.322(3) .
C1 F2 1.328(3) .
C1 F1 1.330(3) .
C1 S1 1.818(3) .
S1 O3 1.4307(19) .
S1 O2 1.4339(18) .
S1 O1 1.4460(18) .
O1S C2S 1.405(4) 2_755
O1S C2S 1.405(4) .
C2S C3S 1.467(5) .
C2S H1S 0.9900 .
C2S H2S 0.9900 .
C3S C3S 1.392(8) 2_755
C3S H3S 0.9900 .
C3S H4S 0.9900 .
O1A C5A 1.435(10) .
O1A C2A 1.456(9) .
C2A C3A 1.453(10) .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C3A C4A 1.447(10) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C4A C5A 1.459(10) .
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
O1B C5B 1.425(10) .
O1B C2B 1.451(10) .
C2B C3B 1.458(10) .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
C3B C4B 1.461(10) .
C3B H3BA 0.9900 .
C3B H3BB 0.9900 .
C4B C5B 1.448(10) .
C4B H4BA 0.9900 .
C4B H4BB 0.9900 .
C5B H5BA 0.9900 .
C5B H5BB 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_4
C15 N1 C11 C12 -0.4(3) . .
Fe1 N1 C11 C12 -179.62(16) . .
C15 N1 C11 P1 -175.09(17) . .
Fe1 N1 C11 P1 5.7(2) . .
C31 P1 C11 N1 -49.5(2) . .
C21 P1 C11 N1 53.7(2) . .
C31 P1 C11 C12 135.47(17) . .
C21 P1 C11 C12 -121.39(18) . .
N1 C11 C12 C13 -0.9(3) . .
P1 C11 C12 C13 174.16(18) . .
C11 C12 C13 C14 1.2(4) . .
C12 C13 C14 C15 -0.2(4) . .
C11 N1 C15 C14 1.4(3) . .
Fe1 N1 C15 C14 -179.45(18) . .
C11 N1 C15 C16 -179.7(2) . .
Fe1 N1 C15 C16 -0.6(3) . .
C13 C14 C15 N1 -1.1(4) . .
C13 C14 C15 C16 -180.0(3) . .
C25 N2 C21 C22 4.7(4) . .
Fe1 N2 C21 C22 -170.2(2) . .
C25 N2 C21 P1 -173.2(2) . .
Fe1 N2 C21 P1 11.9(3) . .
C11 P1 C21 N2 -63.3(2) . .
C31 P1 C21 N2 46.0(2) . .
C11 P1 C21 C22 118.6(2) . .
C31 P1 C21 C22 -132.0(2) . .
N2 C21 C22 C23 -2.5(5) . .
P1 C21 C22 C23 175.6(3) . .
C21 C22 C23 C24 -1.5(6) . .
C22 C23 C24 C25 3.0(6) . .
C21 N2 C25 C24 -3.1(5) . .
Fe1 N2 C25 C24 171.0(3) . .
C21 N2 C25 C26 175.2(3) . .
Fe1 N2 C25 C26 -10.7(5) . .
C23 C24 C25 N2 -0.8(6) . .
C23 C24 C25 C26 -179.0(4) . .
C35 N3 C31 C32 -2.9(4) . .
Fe1 N3 C31 C32 174.4(2) . .
C35 N3 C31 P1 169.52(19) . .
Fe1 N3 C31 P1 -13.2(2) . .
C11 P1 C31 N3 54.7(2) . .
C21 P1 C31 N3 -48.5(2) . .
C11 P1 C31 C32 -132.4(2) . .
C21 P1 C31 C32 124.4(2) . .
N3 C31 C32 C33 2.7(4) . .
P1 C31 C32 C33 -170.2(3) . .
C31 C32 C33 C34 0.1(5) . .
C32 C33 C34 C35 -2.6(5) . .
C31 N3 C35 C34 0.3(4) . .
Fe1 N3 C35 C34 -176.7(2) . .
C31 N3 C35 C36 -178.9(2) . .
Fe1 N3 C35 C36 4.1(3) . .
C33 C34 C35 N3 2.5(5) . .
C33 C34 C35 C36 -178.4(3) . .
F3 C1 S1 O3 -61.9(2) . .
F2 C1 S1 O3 178.63(19) . .
F1 C1 S1 O3 59.2(2) . .
F3 C1 S1 O2 176.7(2) . .
F2 C1 S1 O2 57.2(2) . .
F1 C1 S1 O2 -62.2(2) . .
F3 C1 S1 O1 58.0(2) . .
F2 C1 S1 O1 -61.5(2) . .
F1 C1 S1 O1 179.0(2) . .
C2S O1S C2S C3S 4.6(4) 2_755 .
O1S C2S C3S C3S -12.5(10) . 2_755
C5A O1A C2A C3A 3(3) . .
O1A C2A C3A C4A 16(2) . .
C2A C3A C4A C5A -29(2) . .
C2A O1A C5A C4A -21(3) . .
C3A C4A C5A O1A 31(2) . .
C5B O1B C2B C3B -3(3) . .
O1B C2B C3B C4B -17(2) . .
C2B C3B C4B C5B 29.0(19) . .
C2B O1B C5B C4B 22(2) . .
C3B C4B C5B O1B -32.0(16) . .
