#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105500.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_7105500
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Zampese, Jennifer A.'
_publ_section_title
;
 π-Stacking and hydrogen bonding direct diastereoselectivity in
 one-pot syntheses of octahedral iron(ii) complexes
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              3077
_journal_page_last               3079
_journal_paper_doi               10.1039/b927071j
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
C38 H28 Fe N6 O2, 2(F6 P), 0.339(C2 H6 O), 0.219(H2 O)
;
_chemical_formula_sum            'C38.68 H34.47 F12 Fe N6 O2.56 P2'
_chemical_formula_weight         970.10
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-02-03
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 116.081(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.077(2)
_cell_length_b                   10.3578(10)
_cell_length_c                   18.6921(16)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    123
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     4186.9(7)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      123
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_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  0.027
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58777
_diffrn_reflns_theta_full        30.275
_diffrn_reflns_theta_max         30.893
_diffrn_reflns_theta_min         1.735
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1962.114
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.87
_refine_diff_density_min         -1.47
_refine_ls_abs_structure_details 'Flack (1983), 6231 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.018(16)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1068
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         9916
_refine_ls_number_restraints     1069
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.008210
_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:
0.422 0.442 0.139
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0969
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0746
_reflns_limit_h_max              31
_reflns_limit_h_min              -34
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                11426
_reflns_number_total             13132
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.40
_oxford_diffrn_Wilson_scale      309.39
_oxford_refine_ls_r_factor_ref   0.0653
_oxford_refine_ls_scale          0.07682(14)
_oxford_reflns_number_all        13098
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'gq111_2_123k_0m in C2'
_cod_data_source_file            B927071J.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        4186.8(7)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C38.68 H34.47 F12 Fe1 N6 O2.56 P2'
_cod_database_code               7105500
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Fe1 Fe 0.342326(17) 0.62738(8) 0.77405(2) 0.0275 1.0000 Uani . . . . . . .
N1 N 0.41935(13) 0.7243(3) 0.8390(2) 0.0387 1.0000 Uani . . . . . . .
N2 N 0.39817(12) 0.4895(3) 0.80796(16) 0.0280 1.0000 Uani . . . . . . .
N3 N 0.28605(12) 0.4834(3) 0.71811(15) 0.0279 1.0000 Uani . . . . . . .
N4 N 0.32053(9) 0.6305(3) 0.86426(14) 0.0274 1.0000 Uani . . . . . . .
N5 N 0.28860(13) 0.7706(3) 0.74608(19) 0.0380 1.0000 Uani . . . . . . .
N6 N 0.34364(14) 0.6737(4) 0.67307(19) 0.0476 1.0000 Uani . . . . . . .
C1 C 0.42544(18) 0.8530(4) 0.8513(3) 0.0540 1.0000 Uani . . . . . . .
C2 C 0.4819(2) 0.9109(5) 0.8967(5) 0.0864 1.0000 Uani . . . . . . .
C3 C 0.5341(2) 0.8319(6) 0.9300(5) 0.0951 1.0000 Uani . . . . . . .
C4 C 0.52858(18) 0.7001(5) 0.9214(4) 0.0672 1.0000 Uani . . . . . . .
C5 C 0.47013(14) 0.6470(4) 0.8744(2) 0.0408 1.0000 Uani . . . . . . .
C6 C 0.45848(14) 0.5119(4) 0.85870(19) 0.0342 1.0000 Uani . . . . . . .
C7 C 0.50001(15) 0.4093(4) 0.8860(2) 0.0404 1.0000 Uani . . . . . . .
C8 C 0.47942(17) 0.2867(4) 0.8584(2) 0.0434 1.0000 Uani . . . . . . .
C9 C 0.41730(17) 0.2645(4) 0.8064(2) 0.0394 1.0000 Uani . . . . . . .
C10 C 0.37800(15) 0.3694(3) 0.78365(18) 0.0314 1.0000 Uani . . . . . . .
C11 C 0.31175(15) 0.3707(3) 0.73067(19) 0.0330 1.0000 Uani . . . . . . .
C12 C 0.21981(14) 0.5013(3) 0.66152(17) 0.0330 1.0000 Uani D U . . . . .
C13 C 0.1923(5) 0.3931(6) 0.5995(3) 0.0435 0.526(2) Uani D U P . . . .
O1 O 0.1779(3) 0.2762(3) 0.6425(3) 0.0540 0.526(2) Uani D U P . . . .
C113 C 0.1916(4) 0.3843(9) 0.6068(6) 0.0427 0.474(2) Uani D U P . . . .
O101 O 0.2313(3) 0.3602(6) 0.5601(3) 0.0496 0.474(2) Uani D U P . . . .
C14 C 0.18213(14) 0.5364(3) 0.7056(2) 0.0345 1.0000 Uani . . . . . . .
C15 C 0.13677(17) 0.6305(5) 0.6724(3) 0.0502 1.0000 Uani . . . . . . .
C16 C 0.1004(3) 0.6632(6) 0.7106(4) 0.0722 1.0000 Uani . . . . . . .
C17 C 0.1108(2) 0.6081(7) 0.7823(4) 0.0745 1.0000 Uani . . . . . . .
C18 C 0.15613(19) 0.5126(6) 0.8153(3) 0.0560 1.0000 Uani . . . . . . .
C19 C 0.19154(15) 0.4762(4) 0.7766(2) 0.0395 1.0000 Uani . . . . . . .
C20 C 0.33682(13) 0.5440(3) 0.92319(19) 0.0291 1.0000 Uani . . . . . . .
C21 C 0.32175(15) 0.5580(4) 0.9864(2) 0.0370 1.0000 Uani . . . . . . .
C22 C 0.29024(17) 0.6659(4) 0.9914(2) 0.0440 1.0000 Uani . . . . . . .
C23 C 0.27137(16) 0.7520(4) 0.9299(3) 0.0444 1.0000 Uani . . . . . . .
C24 C 0.28598(14) 0.7321(3) 0.8665(2) 0.0352 1.0000 Uani . . . . . . .
C25 C 0.26655(15) 0.8140(3) 0.7957(2) 0.0402 1.0000 Uani . . . . . . .
C26 C 0.2291(2) 0.9247(4) 0.7786(3) 0.0595 1.0000 Uani . . . . . . .
C27 C 0.2154(3) 0.9901(5) 0.7096(4) 0.0654 1.0000 Uani . . . . . . .
C28 C 0.2397(2) 0.9465(5) 0.6585(4) 0.0680 1.0000 Uani . . . . . . .
C29 C 0.27733(18) 0.8357(4) 0.6783(3) 0.0496 1.0000 Uani . . . . . . .
C30 C 0.30990(19) 0.7745(5) 0.6384(3) 0.0574 1.0000 Uani . . . . . . .
C31 C 0.37752(15) 0.6017(5) 0.63798(16) 0.0539 1.0000 Uani D U . . . . .
C32 C 0.3505(2) 0.6372(8) 0.5469(2) 0.0553 0.573(2) Uani D U P . . . .
O2 O 0.2870(2) 0.5877(7) 0.5110(3) 0.0701 0.573(2) Uani D U P . . . .
C132 C 0.3541(5) 0.5510(8) 0.5497(3) 0.0600 0.427(2) Uani D U P . . . .
O102 O 0.3742(3) 0.6483(9) 0.5090(3) 0.0615 0.427(2) Uani D U P . . . .
C33 C 0.44595(16) 0.6265(7) 0.6793(2) 0.0571 1.0000 Uani . . . . . . .
C34 C 0.4883(2) 0.5229(6) 0.7005(3) 0.0607 1.0000 Uani . . . . . . .
C35 C 0.5519(2) 0.5501(8) 0.7352(5) 0.0837 1.0000 Uani . . . . . . .
C36 C 0.5722(3) 0.6778(11) 0.7485(6) 0.1157 1.0000 Uani . . . . . . .
C37 C 0.5311(3) 0.7730(10) 0.7249(6) 0.1111 1.0000 Uani . . . . . . .
C38 C 0.4659(2) 0.7508(8) 0.6901(5) 0.0845 1.0000 Uani . . . . . . .
O3 O 0.4861(4) 0.6093(12) 0.5072(6) 0.0610 0.339(2) Uani D U P . . . .
C39 C 0.5180(4) 0.4914(18) 0.5140(9) 0.0628 0.339(2) Uani D U P . . . .
C40 C 0.4718(6) 0.3871(16) 0.4847(10) 0.0651 0.339(2) Uani D U P . . . .
O4 O 0.5123(6) 0.8332(16) 0.5013(11) 0.0589 0.219(2) Uani . U P . . . .
P1 P 0.85164(4) 0.65759(10) 0.95860(6) 0.0341 1.0000 Uani . . . . . . .
F1 F 0.80458(16) 0.5501(3) 0.9599(2) 0.0674 1.0000 Uani . . . . . . .
F2 F 0.89993(11) 0.7648(3) 0.96025(16) 0.0490 1.0000 Uani . . . . . . .
F3 F 0.9044(2) 0.5906(4) 1.0357(3) 0.1067 1.0000 Uani . . . . . . .
F4 F 0.8663(2) 0.5696(4) 0.9019(3) 0.1091 1.0000 Uani . . . . . . .
F5 F 0.79976(18) 0.7276(4) 0.8876(3) 0.1115 1.0000 Uani . . . . . . .
F6 F 0.8380(2) 0.7460(3) 1.0190(3) 0.0903 1.0000 Uani . . . . . . .
P2 P 0.11492(9) 0.65177(18) 0.40795(11) 0.0485 0.5048(12) Uani D U P . . . .
F7 F 0.05729(14) 0.6177(4) 0.32562(17) 0.0676 0.5048(12) Uani D U P . . . .
F8 F 0.17262(15) 0.6859(4) 0.49040(17) 0.0624 0.5048(12) Uani D U P . . . .
F9 F 0.16027(15) 0.6361(4) 0.3666(2) 0.0645 0.5048(12) Uani D U P . . . .
F10 F 0.10653(19) 0.8008(3) 0.3849(2) 0.0815 0.5048(12) Uani D U P . . . .
F11 F 0.06977(16) 0.6674(4) 0.4492(2) 0.0729 0.5048(12) Uani D U P . . . .
F12 F 0.1233(2) 0.5026(3) 0.4310(2) 0.0736 0.5048(12) Uani D U P . . . .
P102 P 0.14272(9) 0.6291(2) 0.42043(11) 0.0479 0.4952(12) Uani D U P . . . .
F107 F 0.1370(2) 0.5588(4) 0.34166(18) 0.0751 0.4952(12) Uani D U P . . . .
F108 F 0.1485(2) 0.6994(4) 0.49911(18) 0.0708 0.4952(12) Uani D U P . . . .
F109 F 0.18972(18) 0.7305(4) 0.4132(3) 0.0822 0.4952(12) Uani D U P . . . .
F110 F 0.08623(16) 0.7210(4) 0.3679(2) 0.0720 0.4952(12) Uani D U P . . . .
F111 F 0.09561(18) 0.5276(4) 0.4276(3) 0.0791 0.4952(12) Uani D U P . . . .
F112 F 0.19912(16) 0.5374(4) 0.4729(2) 0.0687 0.4952(12) Uani D U P . . . .
H11 H 0.3887 0.9065 0.8296 0.0555 1.0000 Uiso . . . . . . .
H21 H 0.4857 1.0027 0.9024 0.0735 1.0000 Uiso . . . . . . .
H31 H 0.5737 0.8715 0.9617 0.0860 1.0000 Uiso . . . . . . .
H41 H 0.5641 0.6458 0.9451 0.0666 1.0000 Uiso . . . . . . .
H71 H 0.5418 0.4237 0.9229 0.0488 1.0000 Uiso . . . . . . .
H81 H 0.5085 0.2174 0.8763 0.0502 1.0000 Uiso . . . . . . .
H91 H 0.4021 0.1798 0.7872 0.0481 1.0000 Uiso . . . . . . .
H111 H 0.2888 0.2953 0.7063 0.0388 1.0000 Uiso . . . . . . .
H121 H 0.2188 0.5763 0.6312 0.0366 1.0000 Uiso . . . . . . .
H131 H 0.1534 0.4223 0.5565 0.0441 0.5309 Uiso . . . . . . .
H132 H 0.2190 0.3694 0.5773 0.0441 0.5309 Uiso . . . . . . .
H1131 H 0.1506 0.3968 0.5715 0.0437 0.4691 Uiso . . . . . . .
H1132 H 0.1952 0.3085 0.6396 0.0437 0.4691 Uiso . . . . . . .
H151 H 0.1310 0.6728 0.6244 0.0602 1.0000 Uiso . . . . . . .
H161 H 0.0682 0.7251 0.6861 0.0861 1.0000 Uiso . . . . . . .
H171 H 0.0866 0.6408 0.8086 0.0978 1.0000 Uiso . . . . . . .
H181 H 0.1626 0.4703 0.8643 0.0681 1.0000 Uiso . . . . . . .
H191 H 0.2220 0.4103 0.7988 0.0459 1.0000 Uiso . . . . . . .
H201 H 0.3598 0.4700 0.9218 0.0339 1.0000 Uiso . . . . . . .
H211 H 0.3338 0.4933 1.0266 0.0462 1.0000 Uiso . . . . . . .
H221 H 0.2818 0.6786 1.0357 0.0538 1.0000 Uiso . . . . . . .
H231 H 0.2474 0.8260 0.9296 0.0532 1.0000 Uiso . . . . . . .
H261 H 0.2144 0.9548 0.8142 0.0669 1.0000 Uiso . . . . . . .
H271 H 0.1895 1.0625 0.6959 0.0769 1.0000 Uiso . . . . . . .
H281 H 0.2299 0.9927 0.6100 0.0720 1.0000 Uiso . . . . . . .
H301 H 0.3073 0.8058 0.5886 0.0605 1.0000 Uiso . . . . . . .
H311 H 0.3715 0.5097 0.6429 0.0681 1.0000 Uiso . . . . . . .
H321 H 0.3499 0.7267 0.5398 0.0701 0.5407 Uiso . . . . . . .
H322 H 0.3728 0.5961 0.5221 0.0701 0.5407 Uiso . . . . . . .
H1321 H 0.3157 0.5308 0.5238 0.0734 0.4593 Uiso . . . . . . .
H1322 H 0.3810 0.4713 0.5513 0.0734 0.4593 Uiso . . . . . . .
H341 H 0.4737 0.4360 0.6924 0.0688 1.0000 Uiso . . . . . . .
H351 H 0.5812 0.4783 0.7474 0.0979 1.0000 Uiso . . . . . . .
H361 H 0.6149 0.6933 0.7826 0.1285 1.0000 Uiso . . . . . . .
H371 H 0.5476 0.8583 0.7327 0.1351 1.0000 Uiso . . . . . . .
H381 H 0.4372 0.8205 0.6736 0.0947 1.0000 Uiso . . . . . . .
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'
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'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 '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'
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'
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'
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 . 80.78(13) yes
N1 . Fe1 . N3 . 160.69(12) yes
N2 . Fe1 . N3 . 80.02(12) yes
N1 . Fe1 . N4 . 89.83(12) yes
N2 . Fe1 . N4 . 98.30(11) yes
N3 . Fe1 . N4 . 94.96(11) yes
N1 . Fe1 . N5 . 96.57(12) yes
N2 . Fe1 . N5 . 176.55(14) yes
N3 . Fe1 . N5 . 102.69(11) yes
N4 . Fe1 . N5 . 79.42(13) yes
N1 . Fe1 . N6 . 93.38(13) yes
N2 . Fe1 . N6 . 101.52(14) yes
N3 . Fe1 . N6 . 88.44(13) yes
N4 . Fe1 . N6 . 160.18(14) yes
N5 . Fe1 . N6 . 80.79(16) yes
Fe1 . N1 . C1 . 127.3(3) yes
Fe1 . N1 . C5 . 113.4(3) yes
C1 . N1 . C5 . 119.3(3) yes
Fe1 . N2 . C6 . 119.6(2) yes
Fe1 . N2 . C10 . 119.6(2) yes
C6 . N2 . C10 . 120.8(3) yes
Fe1 . N3 . C11 . 115.0(2) yes
Fe1 . N3 . C12 . 123.60(19) yes
C11 . N3 . C12 . 121.3(3) yes
Fe1 . N4 . C20 . 126.9(2) yes
Fe1 . N4 . C24 . 115.9(2) yes
C20 . N4 . C24 . 117.2(3) yes
Fe1 . N5 . C25 . 120.5(2) yes
Fe1 . N5 . C29 . 118.9(3) yes
C25 . N5 . C29 . 120.4(4) yes
Fe1 . N6 . C30 . 113.8(3) yes
Fe1 . N6 . C31 . 123.8(3) yes
C30 . N6 . C31 . 122.3(4) yes
N1 . C1 . C2 . 122.4(4) yes
N1 . C1 . H11 . 118.9 no
C2 . C1 . H11 . 118.6 no
C1 . C2 . C3 . 118.0(5) yes
C1 . C2 . H21 . 121.3 no
C3 . C2 . H21 . 120.6 no
C2 . C3 . C4 . 120.6(4) yes
C2 . C3 . H31 . 118.5 no
C4 . C3 . H31 . 120.8 no
C3 . C4 . C5 . 118.8(4) yes
C3 . C4 . H41 . 120.7 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . N1 . 120.8(4) yes
C4 . C5 . C6 . 124.3(3) yes
N1 . C5 . C6 . 114.9(3) yes
C5 . C6 . N2 . 111.3(3) yes
C5 . C6 . C7 . 128.8(3) yes
N2 . C6 . C7 . 119.9(3) yes
C6 . C7 . C8 . 118.9(3) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 120.6 no
C7 . C8 . C9 . 120.7(3) yes
C7 . C8 . H81 . 118.3 no
C9 . C8 . H81 . 121.1 no
C8 . C9 . C10 . 117.6(4) yes
C8 . C9 . H91 . 121.8 no
C10 . C9 . H91 . 120.5 no
C9 . C10 . N2 . 121.9(3) yes
C9 . C10 . C11 . 127.8(3) yes
N2 . C10 . C11 . 110.2(3) yes
C10 . C11 . N3 . 115.1(3) yes
C10 . C11 . H111 . 123.3 no
N3 . C11 . H111 . 121.6 no
N3 . C12 . C13 . 114.6(5) yes
N3 . C12 . C113 . 113.4(5) yes
N3 . C12 . C14 . 110.8(2) yes
C13 . C12 . C14 . 115.0(4) yes
C113 . C12 . C14 . 110.8(3) yes
N3 . C12 . H121 . 105.2 no
C13 . C12 . H121 . 104.8 no
C113 . C12 . H121 . 110.9 no
C14 . C12 . H121 . 105.3 no
C12 . C13 . O1 . 107.14(2) yes
C12 . C13 . H131 . 109.5 no
O1 . C13 . H131 . 108.1 no
C12 . C13 . H132 . 111.9 no
O1 . C13 . H132 . 111.9 no
H131 . C13 . H132 . 108.2 no
C12 . C113 . O101 . 107.14(2) yes
C12 . C113 . H1131 . 112.7 no
O101 . C113 . H1131 . 110.2 no
C12 . C113 . H1132 . 109.0 no
O101 . C113 . H1132 . 108.2 no
H1131 . C113 . H1132 . 109.4 no
C12 . C14 . C15 . 117.8(3) yes
C12 . C14 . C19 . 121.7(3) yes
C15 . C14 . C19 . 120.5(3) yes
C14 . C15 . C16 . 119.2(5) yes
C14 . C15 . H151 . 120.3 no
C16 . C15 . H151 . 120.5 no
C15 . C16 . C17 . 120.8(5) yes
C15 . C16 . H161 . 118.5 no
C17 . C16 . H161 . 120.7 no
C16 . C17 . C18 . 119.9(4) yes
C16 . C17 . H171 . 117.0 no
C18 . C17 . H171 . 123.1 no
C17 . C18 . C19 . 119.9(5) yes
C17 . C18 . H181 . 120.7 no
C19 . C18 . H181 . 119.4 no
C18 . C19 . C14 . 119.6(4) yes
C18 . C19 . H191 . 119.8 no
C14 . C19 . H191 . 120.6 no
N4 . C20 . C21 . 122.6(3) yes
N4 . C20 . H201 . 118.7 no
C21 . C20 . H201 . 118.6 no
C20 . C21 . C22 . 120.1(4) yes
C20 . C21 . H211 . 119.6 no
C22 . C21 . H211 . 120.3 no
C21 . C22 . C23 . 117.5(4) yes
C21 . C22 . H221 . 120.6 no
C23 . C22 . H221 . 121.9 no
C22 . C23 . C24 . 120.4(3) yes
C22 . C23 . H231 . 120.3 no
C24 . C23 . H231 . 119.4 no
C23 . C24 . N4 . 122.0(3) yes
C23 . C24 . C25 . 125.7(3) yes
N4 . C24 . C25 . 112.3(3) yes
C24 . C25 . N5 . 111.5(3) yes
C24 . C25 . C26 . 126.6(4) yes
N5 . C25 . C26 . 121.9(4) yes
C25 . C26 . C27 . 119.0(5) yes
C25 . C26 . H261 . 121.1 no
C27 . C26 . H261 . 119.9 no
C26 . C27 . C28 . 119.1(4) yes
C26 . C27 . H271 . 120.8 no
C28 . C27 . H271 . 120.1 no
C27 . C28 . C29 . 119.9(4) yes
C27 . C28 . H281 . 118.8 no
C29 . C28 . H281 . 121.3 no
C28 . C29 . N5 . 119.7(5) yes
C28 . C29 . C30 . 130.8(4) yes
N5 . C29 . C30 . 109.5(4) yes
C29 . C30 . N6 . 117.0(4) yes
C29 . C30 . H301 . 122.2 no
N6 . C30 . H301 . 120.8 no
N6 . C31 . C32 . 108.7(4) yes
N6 . C31 . C132 . 128.8(5) yes
N6 . C31 . C33 . 112.7(4) yes
C32 . C31 . C33 . 110.8(3) yes
C132 . C31 . C33 . 113.6(5) yes
N6 . C31 . H311 . 108.8 no
C32 . C31 . H311 . 108.8 no
C132 . C31 . H311 . 76.9 no
C33 . C31 . H311 . 107.0 no
C31 . C32 . O2 . 105.38(2) yes
C31 . C32 . H321 . 110.9 no
O2 . C32 . H321 . 109.5 no
C31 . C32 . H322 . 111.6 no
O2 . C32 . H322 . 108.7 no
H321 . C32 . H322 . 110.5 no
C31 . C132 . O102 . 105.38(2) yes
C31 . C132 . H1321 . 117.9 no
O102 . C132 . H1321 . 113.3 no
C31 . C132 . H1322 . 107.5 no
O102 . C132 . H1322 . 102.7 no
H1321 . C132 . H1322 . 109.0 no
C31 . C33 . C34 . 120.5(6) yes
C31 . C33 . C38 . 118.4(5) yes
C34 . C33 . C38 . 120.9(4) yes
C33 . C34 . C35 . 118.9(6) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 121.0 no
C34 . C35 . C36 . 119.9(6) yes
C34 . C35 . H351 . 118.8 no
C36 . C35 . H351 . 121.2 no
C35 . C36 . C37 . 119.6(5) yes
C35 . C36 . H361 . 117.9 no
C37 . C36 . H361 . 121.6 no
C36 . C37 . C38 . 122.7(8) yes
C36 . C37 . H371 . 116.0 no
C38 . C37 . H371 . 121.2 no
C37 . C38 . C33 . 117.8(7) yes
C37 . C38 . H381 . 121.4 no
C33 . C38 . H381 . 120.8 no
O3 . C39 . C40 . 108.01(5) yes
F1 . P1 . F2 . 178.20(18) yes
F1 . P1 . F3 . 88.4(2) yes
F2 . P1 . F3 . 90.06(19) yes
F1 . P1 . F4 . 88.68(19) yes
F2 . P1 . F4 . 92.25(17) yes
F3 . P1 . F4 . 91.8(3) yes
F1 . P1 . F5 . 91.7(2) yes
F2 . P1 . F5 . 89.81(19) yes
F3 . P1 . F5 . 176.5(3) yes
F4 . P1 . F5 . 91.7(3) yes
F1 . P1 . F6 . 91.22(16) yes
F2 . P1 . F6 . 87.81(14) yes
F3 . P1 . F6 . 86.6(3) yes
F4 . P1 . F6 . 178.4(3) yes
F5 . P1 . F6 . 89.9(3) yes
F7 . P2 . F8 . 179.993(3) yes
F7 . P2 . F9 . 90.000(19) yes
F8 . P2 . F9 . 90.001(19) yes
F7 . P2 . F10 . 90.00(2) yes
F8 . P2 . F10 . 90.000(18) yes
F9 . P2 . F10 . 89.997(18) yes
F7 . P2 . F11 . 90.001(19) yes
F8 . P2 . F11 . 89.998(19) yes
F9 . P2 . F11 . 179.993(8) yes
F10 . P2 . F11 . 90.001(19) yes
F7 . P2 . F12 . 90.00(2) yes
F8 . P2 . F12 . 89.999(18) yes
F9 . P2 . F12 . 89.999(19) yes
F10 . P2 . F12 . 180.00(2) yes
F11 . P2 . F12 . 90.004(19) yes
F107 . P102 . F108 . 180.00(2) yes
F107 . P102 . F109 . 90.002(19) yes
F108 . P102 . F109 . 90.003(18) yes
F107 . P102 . F110 . 90.000(18) yes
F108 . P102 . F110 . 90.001(18) yes
F109 . P102 . F110 . 90.001(19) yes
F107 . P102 . F111 . 89.998(19) yes
F108 . P102 . F111 . 89.998(18) yes
F109 . P102 . F111 . 179.993(5) yes
F110 . P102 . F111 . 89.997(19) yes
F107 . P102 . F112 . 90.001(18) yes
F108 . P102 . F112 . 89.998(18) yes
F109 . P102 . F112 . 90.000(19) yes
F110 . P102 . F112 . 179.993(5) yes
F111 . P102 . F112 . 90.001(19) 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 . 1.985(3) yes
Fe1 . N2 . 1.871(3) yes
Fe1 . N3 . 1.976(3) yes
Fe1 . N4 . 1.974(2) yes
Fe1 . N5 . 1.885(3) yes
Fe1 . N6 . 1.961(3) yes
N1 . C1 . 1.350(5) yes
N1 . C5 . 1.365(4) yes
N2 . C6 . 1.360(4) yes
N2 . C10 . 1.340(5) yes
N3 . C11 . 1.293(4) yes
N3 . C12 . 1.488(4) yes
N4 . C20 . 1.338(4) yes
N4 . C24 . 1.353(4) yes
N5 . C25 . 1.333(6) yes
N5 . C29 . 1.353(5) yes
N6 . C30 . 1.307(6) yes
N6 . C31 . 1.457(6) yes
C1 . C2 . 1.383(6) yes
C1 . H11 . 0.968 no
C2 . C3 . 1.395(8) yes
C2 . H21 . 0.957 no
C3 . C4 . 1.374(8) yes
C3 . H31 . 0.965 no
C4 . C5 . 1.403(5) yes
C4 . H41 . 0.954 no
C5 . C6 . 1.432(6) yes
C6 . C7 . 1.393(5) yes
C7 . C8 . 1.378(6) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.399(5) yes
C8 . H81 . 0.955 no
C9 . C10 . 1.379(5) yes
C9 . H91 . 0.958 no
C10 . C11 . 1.462(4) yes
C11 . H111 . 0.949 no
C12 . C13 . 1.537(2) yes
C12 . C113 . 1.538(2) yes
C12 . C14 . 1.514(4) yes
C12 . H121 . 0.955 no
C13 . O1 . 1.574(2) yes
C13 . H131 . 0.976 no
C13 . H132 . 0.939 no
C113 . O101 . 1.574(2) yes
C113 . H1131 . 0.924 no
C113 . H1132 . 0.976 no
C14 . C15 . 1.390(6) yes
C14 . C19 . 1.391(5) yes
C15 . C16 . 1.395(6) yes
C15 . H151 . 0.953 no
C16 . C17 . 1.373(10) yes
C16 . H161 . 0.954 no
C17 . C18 . 1.399(9) yes
C17 . H171 . 0.974 no
C18 . C19 . 1.392(6) yes
C18 . H181 . 0.963 no
C19 . H191 . 0.952 no
C20 . C21 . 1.389(5) yes
C20 . H201 . 0.951 no
C21 . C22 . 1.377(5) yes
C21 . H211 . 0.952 no
C22 . C23 . 1.365(7) yes
C22 . H221 . 0.942 no
C23 . C24 . 1.393(6) yes
C23 . H231 . 0.959 no
C24 . C25 . 1.464(5) yes
C25 . C26 . 1.406(5) yes
C26 . C27 . 1.362(8) yes
C26 . H261 . 0.935 no
C27 . C28 . 1.398(9) yes
C27 . H271 . 0.936 no
C28 . C29 . 1.407(7) yes
C28 . H281 . 0.958 no
C29 . C30 . 1.446(8) yes
C30 . H301 . 0.960 no
C31 . C32 . 1.5761(19) yes
C31 . C132 . 1.581(2) yes
C31 . C33 . 1.503(5) yes
C31 . H311 . 0.975 no
C32 . O2 . 1.466(2) yes
C32 . H321 . 0.936 no
C32 . H322 . 0.951 no
C132 . O102 . 1.466(2) yes
C132 . H1321 . 0.862 no
C132 . H1322 . 1.040 no
C33 . C34 . 1.412(9) yes
C33 . C38 . 1.358(10) yes
C34 . C35 . 1.404(7) yes
C34 . H341 . 0.954 no
C35 . C36 . 1.394(13) yes
C35 . H351 . 0.980 no
C36 . C37 . 1.327(14) yes
C36 . H361 . 0.956 no
C37 . C38 . 1.429(8) yes
C37 . H371 . 0.953 no
C38 . H381 . 0.953 no
O3 . C39 . 1.418(18) yes
C39 . C40 . 1.47(2) yes
P1 . F1 . 1.597(3) yes
P1 . F2 . 1.598(2) yes
P1 . F3 . 1.601(4) yes
P1 . F4 . 1.551(3) yes
P1 . F5 . 1.547(3) yes
P1 . F6 . 1.596(3) yes
P2 . F7 . 1.5938(19) yes
P2 . F8 . 1.5961(19) yes
P2 . F9 . 1.6001(19) yes
P2 . F10 . 1.591(2) yes
P2 . F11 . 1.5930(19) yes
P2 . F12 . 1.593(2) yes
P102 . F107 . 1.593(2) yes
P102 . F108 . 1.592(2) yes
P102 . F109 . 1.592(2) yes
P102 . F110 . 1.5955(19) yes
P102 . F111 . 1.595(2) yes
P102 . F112 . 1.5930(19) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 . H111 . O1 . 126 0.95 2.41 3.065(8) yes
C27 . H271 . O1 1_565 143 0.94 2.39 3.190(8) yes
C28 . H281 . O2 4_556 173 0.96 2.33 3.285(8) yes
C30 . H301 . O101 4_556 163 0.96 2.58 3.507(8) yes
C32 . H321 . O101 4_556 129 0.94 2.45 3.123(8) yes
O2 . H1321 . C132 . 122 0.86 0.86 1.502(8) yes
