#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/32/7003258.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_7003258
loop_
_publ_author_name
'Beves, Jonathon E.'
'Dunphy, Emma L.'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Kepert, Cameron J.'
'Neuburger, Markus'
'Price, David J.'
'Schaffner, Silvia'
_publ_section_title
;
 Vectorial property dependence in
 bis{4′-(n-pyridyl)-2,2′:6′,2″-terpyridine}iron(ii)
 and ruthenium(ii) complexes with n = 2, 3 and 4
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              386
_journal_paper_doi               10.1039/b714970k
_journal_year                    2008
_chemical_formula_moiety         'C40 H28 Fe N8, 2(F6 P)'
_chemical_formula_sum            'C40 H28 F12 Fe N8 P2'
_chemical_formula_weight         966.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-05-31
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                93.6804(10)
_cell_angle_beta                 100.2623(10)
_cell_angle_gamma                110.4597(8)
_cell_formula_units_Z            2
_cell_length_a                   9.3867(2)
_cell_length_b                   10.4130(2)
_cell_length_c                   21.3789(3)
_cell_measurement_reflns_used    9107
_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     1908.30(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18035
_diffrn_reflns_theta_full        27.907
_diffrn_reflns_theta_max         27.907
_diffrn_reflns_theta_min         1.955
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         5829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000421
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.417 0.235 0.196
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0678
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0434
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                5829
_reflns_number_total             9126
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2763(4)
_oxford_structure_analysis_title '5311019 jb1010_173k'
_cod_data_source_file            b714970k.txt
_cod_data_source_block           jb1010_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C40 H28 F12 Fe1 N8 P2'
_cod_database_code               7003258
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.73318(4) 0.44480(3) 0.239152(14) 0.0221 1.0000 Uani . . . . . .
N1 N 0.8861(2) 0.3552(2) 0.23357(9) 0.0236 1.0000 Uani . . . . . .
N2 N 0.6528(2) 0.3522(2) 0.15448(9) 0.0230 1.0000 Uani . . . . . .
N3 N 0.5552(2) 0.5051(2) 0.21608(9) 0.0252 1.0000 Uani . . . . . .
N4 N 0.8788(2) 0.6168(2) 0.21861(9) 0.0234 1.0000 Uani . . . . . .
N5 N 0.8105(2) 0.5453(2) 0.32194(9) 0.0232 1.0000 Uani . . . . . .
N6 N 0.6178(2) 0.3042(2) 0.28766(9) 0.0248 1.0000 Uani . . . . . .
N35 N 0.5279(3) 0.0557(2) -0.13628(10) 0.0356 1.0000 Uani . . . . . .
N39 N 0.9100(3) 0.8577(3) 0.60551(11) 0.0454 1.0000 Uani . . . . . .
C1 C 1.0099(3) 0.3654(3) 0.27864(11) 0.0287 1.0000 Uani . . . . . .
C2 C 1.1155(3) 0.3057(3) 0.26817(12) 0.0320 1.0000 Uani . . . . . .
C3 C 1.0942(3) 0.2329(3) 0.20908(13) 0.0336 1.0000 Uani . . . . . .
C4 C 0.9655(3) 0.2193(3) 0.16155(12) 0.0298 1.0000 Uani . . . . . .
C5 C 0.8640(3) 0.2814(2) 0.17475(10) 0.0237 1.0000 Uani . . . . . .
C6 C 0.7277(3) 0.2805(2) 0.12839(10) 0.0238 1.0000 Uani . . . . . .
C7 C 0.6791(3) 0.2231(2) 0.06422(10) 0.0249 1.0000 Uani . . . . . .
C8 C 0.5497(3) 0.2377(2) 0.02593(10) 0.0242 1.0000 Uani . . . . . .
C9 C 0.4740(3) 0.3113(3) 0.05471(11) 0.0282 1.0000 Uani . . . . . .
C10 C 0.5285(3) 0.3682(2) 0.11870(10) 0.0253 1.0000 Uani . . . . . .
C11 C 0.4702(3) 0.4573(3) 0.15504(11) 0.0270 1.0000 Uani . . . . . .
C12 C 0.3442(3) 0.4919(3) 0.13058(11) 0.0344 1.0000 Uani . . . . . .
C13 C 0.3038(3) 0.5799(3) 0.16926(12) 0.0359 1.0000 Uani . . . . . .
C14 C 0.3890(3) 0.6281(3) 0.23098(12) 0.0337 1.0000 Uani . . . . . .
C15 C 0.5131(3) 0.5890(3) 0.25285(11) 0.0294 1.0000 Uani . . . . . .
C16 C 0.9097(3) 0.6422(3) 0.16043(11) 0.0268 1.0000 Uani . . . . . .
C17 C 1.0158(3) 0.7662(3) 0.15088(12) 0.0305 1.0000 Uani . . . . . .
C18 C 1.0938(3) 0.8692(3) 0.20273(12) 0.0321 1.0000 Uani . . . . . .
C19 C 1.0632(3) 0.8443(3) 0.26318(12) 0.0303 1.0000 Uani . . . . . .
C20 C 0.9569(3) 0.7178(2) 0.26971(11) 0.0253 1.0000 Uani . . . . . .
C21 C 0.9148(3) 0.6753(2) 0.33059(11) 0.0248 1.0000 Uani . . . . . .
C22 C 0.9695(3) 0.7548(2) 0.39053(11) 0.0267 1.0000 Uani . . . . . .
C23 C 0.9104(3) 0.6995(3) 0.44272(11) 0.0273 1.0000 Uani . . . . . .
C24 C 0.7996(3) 0.5655(3) 0.43268(11) 0.0292 1.0000 Uani . . . . . .
C25 C 0.7528(3) 0.4898(2) 0.37164(10) 0.0251 1.0000 Uani . . . . . .
C26 C 0.6418(3) 0.3475(3) 0.35149(11) 0.0264 1.0000 Uani . . . . . .
C27 C 0.5694(3) 0.2612(3) 0.39233(12) 0.0368 1.0000 Uani . . . . . .
C28 C 0.4750(3) 0.1251(3) 0.36864(13) 0.0407 1.0000 Uani . . . . . .
C29 C 0.4549(3) 0.0801(3) 0.30435(13) 0.0361 1.0000 Uani . . . . . .
C30 C 0.5249(3) 0.1722(3) 0.26500(11) 0.0291 1.0000 Uani . . . . . .
C31 C 0.4971(3) 0.1817(2) -0.04371(11) 0.0250 1.0000 Uani . . . . . .
C32 C 0.3709(3) 0.1999(3) -0.08211(12) 0.0360 1.0000 Uani . . . . . .
C33 C 0.3268(3) 0.1473(3) -0.14633(12) 0.0413 1.0000 Uani . . . . . .
C34 C 0.4081(3) 0.0769(3) -0.17099(12) 0.0354 1.0000 Uani . . . . . .
C36 C 0.5701(3) 0.1080(3) -0.07403(11) 0.0314 1.0000 Uani . . . . . .
C37 C 0.9671(3) 0.7837(3) 0.50708(11) 0.0288 1.0000 Uani . . . . . .
C38 C 0.8654(3) 0.7842(3) 0.54707(12) 0.0386 1.0000 Uani . . . . . .
C40 C 1.0609(4) 0.9329(3) 0.62565(13) 0.0408 1.0000 Uani . . . . . .
C41 C 1.1696(4) 0.9423(3) 0.58953(14) 0.0426 1.0000 Uani . . . . . .
C42 C 1.1225(3) 0.8666(3) 0.52879(13) 0.0385 1.0000 Uani . . . . . .
P1 P 0.38986(8) 0.69858(8) 0.41503(3) 0.0358 1.0000 Uani . . . . . .
P2 P 1.0000 0.5000 0.0000 0.0244 1.0000 Uani S . . . . .
P3 P 0.0000 0.0000 0.0000 0.0285 1.0000 Uani S . . . . .
F1 F 0.3370(3) 0.5581(2) 0.36899(10) 0.0711 1.0000 Uani . . . . . .
F2 F 0.4491(4) 0.8377(2) 0.46319(12) 0.0957 1.0000 Uani . . . . . .
F3 F 0.4807(3) 0.6362(3) 0.46780(10) 0.0712 1.0000 Uani . . . . . .
F4 F 0.2977(4) 0.7567(4) 0.36263(12) 0.0975 1.0000 Uani . . . . . .
F5 F 0.2428(2) 0.6388(3) 0.44653(10) 0.0641 1.0000 Uani . . . . . .
F6 F 0.5376(2) 0.7582(2) 0.38421(10) 0.0698 1.0000 Uani . . . . . .
F7 F 0.85945(16) 0.54375(16) 0.01470(7) 0.0326 1.0000 Uani . . . . . .
F8 F 0.87659(17) 0.35589(15) -0.03830(7) 0.0338 1.0000 Uani . . . . . .
F9 F 0.99440(17) 0.56753(16) -0.06512(7) 0.0326 1.0000 Uani . . . . . .
F10 F -0.1514(2) 0.0177(2) 0.01724(9) 0.0504 1.0000 Uani . . . . . .
F11 F 0.0767(2) 0.02004(19) 0.07470(8) 0.0476 1.0000 Uani . . . . . .
F12 F 0.0760(2) 0.16276(17) 0.00042(9) 0.0471 1.0000 Uani . . . . . .
H11 H 1.0223 0.4168 0.3191 0.0330 1.0000 Uiso R . . . . .
H21 H 1.2020 0.3152 0.3014 0.0394 1.0000 Uiso R . . . . .
H31 H 1.1666 0.1914 0.2007 0.0416 1.0000 Uiso R . . . . .
H41 H 0.9465 0.1690 0.1201 0.0367 1.0000 Uiso R . . . . .
H71 H 0.7328 0.1731 0.0469 0.0290 1.0000 Uiso R . . . . .
H91 H 0.3853 0.3226 0.0310 0.0333 1.0000 Uiso R . . . . .
H121 H 0.2868 0.4557 0.0876 0.0431 1.0000 Uiso R . . . . .
H131 H 0.2172 0.6056 0.1530 0.0452 1.0000 Uiso R . . . . .
H141 H 0.3620 0.6874 0.2588 0.0432 1.0000 Uiso R . . . . .
H151 H 0.5722 0.6207 0.2959 0.0366 1.0000 Uiso R . . . . .
H161 H 0.8542 0.5687 0.1253 0.0350 1.0000 Uiso R . . . . .
H171 H 1.0349 0.7790 0.1086 0.0389 1.0000 Uiso R . . . . .
H181 H 1.1677 0.9560 0.1976 0.0394 1.0000 Uiso R . . . . .
H191 H 1.1142 0.9147 0.2997 0.0366 1.0000 Uiso R . . . . .
H221 H 1.0455 0.8467 0.3964 0.0323 1.0000 Uiso R . . . . .
H241 H 0.7563 0.5258 0.4669 0.0340 1.0000 Uiso R . . . . .
H271 H 0.5864 0.2960 0.4366 0.0422 1.0000 Uiso R . . . . .
H281 H 0.4274 0.0636 0.3962 0.0456 1.0000 Uiso R . . . . .
H291 H 0.3930 -0.0134 0.2864 0.0426 1.0000 Uiso R . . . . .
H301 H 0.5096 0.1435 0.2200 0.0343 1.0000 Uiso R . . . . .
H321 H 0.3154 0.2477 -0.0638 0.0444 1.0000 Uiso R . . . . .
H331 H 0.2408 0.1590 -0.1733 0.0490 1.0000 Uiso R . . . . .
H341 H 0.3790 0.0400 -0.2152 0.0412 1.0000 Uiso R . . . . .
H361 H 0.6556 0.0924 -0.0487 0.0367 1.0000 Uiso R . . . . .
H381 H 0.7582 0.7301 0.5321 0.0452 1.0000 Uiso R . . . . .
H401 H 1.0907 0.9829 0.6677 0.0472 1.0000 Uiso R . . . . .
H411 H 1.2748 1.0000 0.6055 0.0487 1.0000 Uiso R . . . . .
H421 H 1.1953 0.8708 0.5024 0.0439 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Fe1 . N2 . 80.74(8) yes
N1 . Fe1 . N3 . 161.65(8) yes
N2 . Fe1 . N3 . 80.93(8) yes
N1 . Fe1 . N4 . 89.71(8) yes
N2 . Fe1 . N4 . 97.24(8) yes
N3 . Fe1 . N4 . 91.97(8) yes
N1 . Fe1 . N5 . 101.73(8) yes
N2 . Fe1 . N5 . 176.84(9) yes
N3 . Fe1 . N5 . 96.57(8) yes
N4 . Fe1 . N5 . 80.87(8) yes
N1 . Fe1 . N6 . 92.47(8) yes
N2 . Fe1 . N6 . 101.10(8) yes
N3 . Fe1 . N6 . 91.66(8) yes
N4 . Fe1 . N6 . 161.64(8) yes
N5 . Fe1 . N6 . 80.84(8) yes
Fe1 . N1 . C1 . 127.54(16) yes
Fe1 . N1 . C5 . 114.39(15) yes
C1 . N1 . C5 . 118.0(2) yes
Fe1 . N2 . C6 . 119.99(15) yes
Fe1 . N2 . C10 . 119.48(15) yes
C6 . N2 . C10 . 120.29(19) yes
Fe1 . N3 . C11 . 114.74(15) yes
Fe1 . N3 . C15 . 127.42(16) yes
C11 . N3 . C15 . 117.8(2) yes
Fe1 . N4 . C16 . 126.68(16) yes
Fe1 . N4 . C20 . 115.09(15) yes
C16 . N4 . C20 . 118.2(2) yes
Fe1 . N5 . C21 . 119.84(15) yes
Fe1 . N5 . C25 . 119.65(16) yes
C21 . N5 . C25 . 120.35(19) yes
Fe1 . N6 . C26 . 114.59(16) yes
Fe1 . N6 . C30 . 127.19(16) yes
C26 . N6 . C30 . 118.2(2) yes
C34 . N35 . C36 . 116.9(2) yes
C38 . N39 . C40 . 116.9(2) yes
N1 . C1 . C2 . 122.8(2) yes
N1 . C1 . H11 . 116.3 no
C2 . C1 . H11 . 120.9 no
C1 . C2 . C3 . 119.2(2) yes
C1 . C2 . H21 . 120.3 no
C3 . C2 . H21 . 120.4 no
C2 . C3 . C4 . 119.2(2) yes
C2 . C3 . H31 . 120.6 no
C4 . C3 . H31 . 120.3 no
C3 . C4 . C5 . 119.0(2) yes
C3 . C4 . H41 . 121.5 no
C5 . C4 . H41 . 119.5 no
C4 . C5 . N1 . 121.8(2) yes
C4 . C5 . C6 . 124.8(2) yes
N1 . C5 . C6 . 113.38(19) yes
C5 . C6 . N2 . 111.40(19) yes
C5 . C6 . C7 . 127.7(2) yes
N2 . C6 . C7 . 120.8(2) yes
C6 . C7 . C8 . 120.1(2) yes
C6 . C7 . H71 . 119.5 no
C8 . C7 . H71 . 120.4 no
C7 . C8 . C9 . 117.5(2) yes
C7 . C8 . C31 . 121.7(2) yes
C9 . C8 . C31 . 120.7(2) yes
C8 . C9 . C10 . 120.1(2) yes
C8 . C9 . H91 . 120.6 no
C10 . C9 . H91 . 119.3 no
C9 . C10 . N2 . 121.2(2) yes
C9 . C10 . C11 . 127.0(2) yes
N2 . C10 . C11 . 111.69(19) yes
C10 . C11 . N3 . 113.1(2) yes
C10 . C11 . C12 . 124.5(2) yes
N3 . C11 . C12 . 122.3(2) yes
C11 . C12 . C13 . 118.8(2) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 121.2 no
C12 . C13 . C14 . 119.0(2) yes
C12 . C13 . H131 . 120.0 no
C14 . C13 . H131 . 120.9 no
C13 . C14 . C15 . 119.4(2) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . N3 . 122.5(2) yes
C14 . C15 . H151 . 120.2 no
N3 . C15 . H151 . 117.3 no
N4 . C16 . C17 . 122.4(2) yes
N4 . C16 . H161 . 116.6 no
C17 . C16 . H161 . 121.0 no
C16 . C17 . C18 . 119.2(2) yes
C16 . C17 . H171 . 119.4 no
C18 . C17 . H171 . 121.4 no
C17 . C18 . C19 . 119.0(2) yes
C17 . C18 . H181 . 121.1 no
C19 . C18 . H181 . 119.9 no
C18 . C19 . C20 . 119.1(2) yes
C18 . C19 . H191 . 120.5 no
C20 . C19 . H191 . 120.4 no
C19 . C20 . N4 . 122.1(2) yes
C19 . C20 . C21 . 125.3(2) yes
N4 . C20 . C21 . 112.6(2) yes
C20 . C21 . N5 . 111.55(19) yes
C20 . C21 . C22 . 126.9(2) yes
N5 . C21 . C22 . 121.5(2) yes
C21 . C22 . C23 . 119.1(2) yes
C21 . C22 . H221 . 120.9 no
C23 . C22 . H221 . 120.0 no
C22 . C23 . C24 . 118.7(2) yes
C22 . C23 . C37 . 119.7(2) yes
C24 . C23 . C37 . 121.6(2) yes
C23 . C24 . C25 . 119.3(2) yes
C23 . C24 . H241 . 120.6 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . N5 . 121.0(2) yes
C24 . C25 . C26 . 127.9(2) yes
N5 . C25 . C26 . 111.14(19) yes
C25 . C26 . N6 . 113.6(2) yes
C25 . C26 . C27 . 124.6(2) yes
N6 . C26 . C27 . 121.8(2) yes
C26 . C27 . C28 . 119.5(2) yes
C26 . C27 . H271 . 119.6 no
C28 . C27 . H271 . 120.9 no
C27 . C28 . C29 . 118.5(3) yes
C27 . C28 . H281 . 120.7 no
C29 . C28 . H281 . 120.7 no
C28 . C29 . C30 . 119.6(2) yes
C28 . C29 . H291 . 121.1 no
C30 . C29 . H291 . 119.3 no
C29 . C30 . N6 . 122.2(2) yes
C29 . C30 . H301 . 120.7 no
N6 . C30 . H301 . 117.0 no
C8 . C31 . C32 . 121.6(2) yes
C8 . C31 . C36 . 122.2(2) yes
C32 . C31 . C36 . 116.2(2) yes
C31 . C32 . C33 . 119.8(2) yes
C31 . C32 . H321 . 119.8 no
C33 . C32 . H321 . 120.4 no
C32 . C33 . C34 . 118.9(2) yes
C32 . C33 . H331 . 120.8 no
C34 . C33 . H331 . 120.3 no
C33 . C34 . N35 . 123.6(2) yes
C33 . C34 . H341 . 119.8 no
N35 . C34 . H341 . 116.6 no
C31 . C36 . N35 . 124.6(2) yes
C31 . C36 . H361 . 118.0 no
N35 . C36 . H361 . 117.3 no
C23 . C37 . C38 . 121.2(2) yes
C23 . C37 . C42 . 121.1(2) yes
C38 . C37 . C42 . 117.8(2) yes
C37 . C38 . N39 . 123.7(3) yes
C37 . C38 . H381 . 118.5 no
N39 . C38 . H381 . 117.8 no
N39 . C40 . C41 . 123.9(2) yes
N39 . C40 . H401 . 115.7 no
C41 . C40 . H401 . 120.4 no
C40 . C41 . C42 . 118.9(3) yes
C40 . C41 . H411 . 120.6 no
C42 . C41 . H411 . 120.6 no
C41 . C42 . C37 . 118.8(3) yes
C41 . C42 . H421 . 120.9 no
C37 . C42 . H421 . 120.3 no
F1 . P1 . F2 . 177.31(17) yes
F1 . P1 . F3 . 88.77(13) yes
F2 . P1 . F3 . 88.66(15) yes
F1 . P1 . F4 . 90.21(16) yes
F2 . P1 . F4 . 92.37(18) yes
F3 . P1 . F4 . 178.76(17) yes
F1 . P1 . F5 . 90.90(13) yes
F2 . P1 . F5 . 89.80(14) yes
F3 . P1 . F5 . 87.58(12) yes
F4 . P1 . F5 . 91.75(13) yes
F1 . P1 . F6 . 89.29(11) yes
F2 . P1 . F6 . 89.99(13) yes
F3 . P1 . F6 . 91.92(14) yes
F4 . P1 . F6 . 88.76(14) yes
F5 . P1 . F6 . 179.46(13) yes
F7 2_765 P2 . F9 2_765 90.29(7) yes
F7 2_765 P2 . F8 2_765 89.86(8) yes
F9 2_765 P2 . F8 2_765 89.76(8) yes
F7 2_765 P2 . F7 . 179.993 yes
F9 2_765 P2 . F7 . 89.71(7) yes
F8 2_765 P2 . F7 . 90.14(8) yes
F7 2_765 P2 . F8 . 90.14(8) yes
F9 2_765 P2 . F8 . 90.24(8) yes
F8 2_765 P2 . F8 . 179.993 yes
F7 . P2 . F8 . 89.86(8) yes
F7 2_765 P2 . F9 . 89.71(7) yes
F9 2_765 P2 . F9 . 179.993 yes
F8 2_765 P2 . F9 . 90.24(8) yes
F7 . P2 . F9 . 90.29(7) yes
F8 . P2 . F9 . 89.76(8) yes
F11 2_555 P3 . F10 2_555 90.14(10) yes
F11 2_555 P3 . F12 2_555 89.43(9) yes
F10 2_555 P3 . F12 2_555 89.72(10) yes
F11 2_555 P3 . F10 . 89.86(10) yes
F10 2_555 P3 . F10 . 179.993 yes
F12 2_555 P3 . F10 . 90.28(10) yes
F11 2_555 P3 . F11 . 179.993 yes
F10 2_555 P3 . F11 . 89.86(10) yes
F12 2_555 P3 . F11 . 90.57(9) yes
F10 . P3 . F11 . 90.14(10) yes
F11 2_555 P3 . F12 . 90.57(9) yes
F10 2_555 P3 . F12 . 90.28(10) yes
F12 2_555 P3 . F12 . 179.993 yes
F10 . P3 . F12 . 89.72(10) yes
F11 . P3 . F12 . 89.43(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . N1 . 1.9817(19) yes
Fe1 . N2 . 1.8859(18) yes
Fe1 . N3 . 1.977(2) yes
Fe1 . N4 . 1.968(2) yes
Fe1 . N5 . 1.8784(18) yes
Fe1 . N6 . 1.969(2) yes
N1 . C1 . 1.339(3) yes
N1 . C5 . 1.374(3) yes
N2 . C6 . 1.347(3) yes
N2 . C10 . 1.345(3) yes
N3 . C11 . 1.362(3) yes
N3 . C15 . 1.342(3) yes
N4 . C16 . 1.349(3) yes
N4 . C20 . 1.366(3) yes
N5 . C21 . 1.342(3) yes
N5 . C25 . 1.350(3) yes
N6 . C26 . 1.363(3) yes
N6 . C30 . 1.346(3) yes
N35 . C34 . 1.327(4) yes
N35 . C36 . 1.339(3) yes
N39 . C38 . 1.338(3) yes
N39 . C40 . 1.330(4) yes
C1 . C2 . 1.382(3) yes
C1 . H11 . 0.954 no
C2 . C3 . 1.376(4) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.392(4) yes
C3 . H31 . 0.958 no
C4 . C5 . 1.381(3) yes
C4 . H41 . 0.954 no
C5 . C6 . 1.469(3) yes
C6 . C7 . 1.389(3) yes
C7 . C8 . 1.400(3) yes
C7 . H71 . 0.943 no
C8 . C9 . 1.394(3) yes
C8 . C31 . 1.492(3) yes
C9 . C10 . 1.385(3) yes
C9 . H91 . 0.943 no
C10 . C11 . 1.476(3) yes
C11 . C12 . 1.380(3) yes
C12 . C13 . 1.387(4) yes
C12 . H121 . 0.956 no
C13 . C14 . 1.375(4) yes
C13 . H131 . 0.957 no
C14 . C15 . 1.380(4) yes
C14 . H141 . 0.956 no
C15 . H151 . 0.957 no
C16 . C17 . 1.381(4) yes
C16 . H161 . 0.964 no
C17 . C18 . 1.387(4) yes
C17 . H171 . 0.961 no
C18 . C19 . 1.394(3) yes
C18 . H181 . 0.955 no
C19 . C20 . 1.380(3) yes
C19 . H191 . 0.962 no
C20 . C21 . 1.477(3) yes
C21 . C22 . 1.387(3) yes
C22 . C23 . 1.401(3) yes
C22 . H221 . 0.957 no
C23 . C24 . 1.394(3) yes
C23 . C37 . 1.485(3) yes
C24 . C25 . 1.392(3) yes
C24 . H241 . 0.947 no
C25 . C26 . 1.464(3) yes
C26 . C27 . 1.385(3) yes
C27 . C28 . 1.386(4) yes
C27 . H271 . 0.957 no
C28 . C29 . 1.381(4) yes
C28 . H281 . 0.948 no
C29 . C30 . 1.385(4) yes
C29 . H291 . 0.954 no
C30 . H301 . 0.958 no
C31 . C32 . 1.393(3) yes
C31 . C36 . 1.394(3) yes
C32 . C33 . 1.378(3) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.372(4) yes
C33 . H331 . 0.955 no
C34 . H341 . 0.951 no
C36 . H361 . 0.954 no
C37 . C38 . 1.391(4) yes
C37 . C42 . 1.383(4) yes
C38 . H381 . 0.948 no
C40 . C41 . 1.367(4) yes
C40 . H401 . 0.953 no
C41 . C42 . 1.387(4) yes
C41 . H411 . 0.944 no
C42 . H421 . 0.952 no
P1 . F1 . 1.578(2) yes
P1 . F2 . 1.584(2) yes
P1 . F3 . 1.600(2) yes
P1 . F4 . 1.574(2) yes
P1 . F5 . 1.5911(19) yes
P1 . F6 . 1.5872(19) yes
P2 . F7 2_765 1.6114(14) yes
P2 . F9 2_765 1.6002(13) yes
P2 . F8 2_765 1.5979(14) yes
P2 . F7 . 1.6114(14) yes
P2 . F8 . 1.5979(14) yes
P2 . F9 . 1.6002(13) yes
P3 . F11 2_555 1.5984(16) yes
P3 . F10 2_555 1.5967(16) yes
P3 . F12 2_555 1.5912(16) yes
P3 . F10 . 1.5967(16) yes
P3 . F11 . 1.5984(16) yes
P3 . F12 . 1.5912(16) yes
