data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Catherine E Housecroft'
_publ_contact_author_email       CATHERINE.HOUSECROFT@UNIBAS.CH

_publ_section_title              
;
pi-Stacking and hydrogen bonding direct diastereoselectivity
in one-pot syntheses of octahedral iron(II) complexes
;
loop_
_publ_author_name
'Catherine E Housecroft'
'Edwin Constable'
'Markus Neuburger'
'Jennifer A Zampese'
'Guoqi Zhang.'
# end Validation Reply Form

# Attachment 'NEW_gq111.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 759472'
#TrackingRef 'NEW_gq111.cif'

_audit_creation_date             10-02-03
_audit_creation_method           CRYSTALS_ver_12.86

_oxford_structure_analysis_title 'gq111_2_123k_0m in C2'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   24.077(2)
_cell_length_b                   10.3578(10)
_cell_length_c                   18.6921(16)
_cell_angle_alpha                90
_cell_angle_beta                 116.081(4)
_cell_angle_gamma                90
_cell_volume                     4186.8(7)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
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_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'

_cell_formula_units_Z            4

# Given Formula = C38.68 H34.47 F12 Fe1 N6 O2.56 P2
# Dc = 1.54 Fooo = 1962.11 Mu = 5.35 M = 970.10
# Found Formula = C38.68 H32 F12.00 Fe1 N6 O2.56 P2.00
# Dc = 1.53 FOOO = 1962.11 Mu = 5.34 M = 967.55

_chemical_formula_sum            'C38.68 H34.47 F12 Fe1 N6 O2.56 P2'
_chemical_formula_moiety         
;
C38 H28 Fe N6 O2, 2(F6 P), 0.339(C2 H6 O), 0.219(H2 O)
;
_chemical_compound_source        ?
_chemical_formula_weight         970.10

_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2
_cell_measurement_theta_max      31
_cell_measurement_temperature    123

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_max          0.34

_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1962.114
_exptl_absorpt_coefficient_mu    0.535

# Sheldrick geometric approximatio 0.96 0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            58777
_reflns_number_total             13132
_diffrn_reflns_av_R_equivalents  0.027
# Number of reflections with Friedels Law is 6901
# Number of reflections without Friedels Law is 13132
# Theoretical number of reflections is about 6612

_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         30.893
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        30.275
_diffrn_measured_fraction_theta_full 0.996

_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -34
_reflns_limit_h_max              31
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   2.40
_oxford_diffrn_Wilson_scale      309.39

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.47
_refine_diff_density_max         1.87

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         9916
_refine_ls_number_restraints     1069
_refine_ls_number_parameters     690
_oxford_refine_ls_R_factor_ref   0.0653
_refine_ls_wR_factor_ref         0.0746
_refine_ls_goodness_of_fit_ref   1.1068
_refine_ls_shift/su_max          0.008210

# The values computed from all data
_oxford_reflns_number_all        13098
_refine_ls_R_factor_all          0.0765
_refine_ls_wR_factor_all         0.0969

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                11426
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_gt          0.0792

# The Flack parameter was determined before Friedel pairs were merged
_refine_ls_abs_structure_Flack   0.018(16)
_refine_ls_abs_structure_details 'Flack (1983), 6231 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.422 0.442 0.139
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

_refine_special_details          
;
The solvent molecules have been refined by restraining the adp's to sensible
values while refining the sof's. As the electron density distribution in this
area is flat there was no way to localize the hydrogen atoms.
One of the PF6 counter ions has been refined using two superimposed models.
Restraints have been used to keep geometry and adp's within sensible values.
The same applies to the two alcohol groups of the ligand. For the same reason
as with the solvent molecules there was no way to localize the hydrogen atoms
of the alcohol substituents.
The aromatic rings of the ligands show relatively high adp's which suggest
that the rings are disordered too. Considering the relatively poor quality of
the data set that could be obtained from this compound it did not appear to
be useful to try to refine these using split atom positions.
Here is the procedure how we arrived at the site occupancy factors for
the disordered solvent molecules.
First of all we checked if we could find a setting to arrive at a total
occupancy of 1. U-values were then smaller as for the complex molecule,
which was physically very unlikely. We therefore abandoned this possibility.
Then we tried to balance the occupancy holding the U[iso]-values constant
for both molecules. Then we refined anisotropic U-values and kept the ratio
of the SOF's of the two solvent molecules constant. Restraints were used
to keep the anisotropic U-values within sensible values.
;

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01959(15) 0.02905(19) 0.02719(17) 0.00772(17) 0.00404(12) 0.00092(17)
N1 0.0238(12) 0.0370(15) 0.0440(15) 0.0145(12) 0.0045(10) -0.0007(11)
N2 0.0230(11) 0.0342(13) 0.0266(11) 0.0051(9) 0.0109(9) 0.0032(9)
N3 0.0248(11) 0.0334(13) 0.0209(10) -0.0026(9) 0.0060(9) 0.0029(9)
N4 0.0186(8) 0.0228(10) 0.0350(10) -0.0070(11) 0.0064(7) -0.0029(10)
N5 0.0205(11) 0.0322(13) 0.0439(15) 0.0150(12) -0.0019(11) -0.0052(10)
N6 0.0253(11) 0.072(2) 0.0348(14) 0.0190(13) 0.0036(10) -0.0079(13)
C1 0.0295(15) 0.0324(17) 0.072(2) 0.0088(16) -0.0037(16) -0.0059(13)
C2 0.0364(19) 0.043(2) 0.128(4) 0.016(3) -0.011(2) -0.0101(18)
C3 0.0320(18) 0.057(3) 0.137(4) 0.007(3) -0.017(2) -0.0108(19)
C4 0.0213(14) 0.063(3) 0.083(3) 0.010(2) -0.0080(17) 0.0004(16)
C5 0.0209(11) 0.043(2) 0.0456(15) 0.0155(14) 0.0030(10) 0.0020(12)
C6 0.0208(12) 0.0468(17) 0.0296(13) 0.0097(12) 0.0062(10) 0.0062(12)
C7 0.0221(13) 0.0512(19) 0.0422(17) 0.0137(14) 0.0090(12) 0.0109(13)
C8 0.0328(15) 0.0486(19) 0.0467(18) 0.0094(15) 0.0155(13) 0.0187(14)
C9 0.0401(15) 0.0416(17) 0.0378(16) 0.0016(13) 0.0184(13) 0.0124(14)
C10 0.0319(13) 0.0358(15) 0.0268(13) -0.0021(11) 0.0133(11) 0.0056(12)
C11 0.0329(13) 0.0339(15) 0.0279(13) -0.0065(11) 0.0093(11) 0.0050(12)
C12 0.0268(12) 0.0344(13) 0.0275(12) -0.0081(10) 0.0026(10) 0.0039(10)
C13 0.0364(19) 0.042(2) 0.033(2) -0.0142(15) -0.0018(18) 0.0030(18)
O1 0.0418(19) 0.039(2) 0.051(2) -0.0096(17) -0.0072(18) -0.0035(17)
C113 0.0355(19) 0.044(2) 0.032(2) -0.0147(17) -0.0012(17) 0.003(2)
O101 0.0379(19) 0.055(2) 0.040(2) -0.0191(19) 0.0029(16) 0.0056(19)
C14 0.0234(12) 0.0376(15) 0.0349(14) -0.0117(12) 0.0058(11) -0.0071(11)
C15 0.0377(14) 0.0507(19) 0.0589(19) -0.006(2) 0.0183(14) 0.0063(18)
C16 0.052(2) 0.077(3) 0.094(3) -0.012(2) 0.039(2) 0.014(2)
C17 0.0499(19) 0.100(3) 0.091(3) -0.021(3) 0.047(2) -0.007(2)
C18 0.0314(15) 0.093(3) 0.0458(18) -0.0114(19) 0.0186(14) -0.0215(18)
C19 0.0274(13) 0.0503(19) 0.0357(15) -0.0074(13) 0.0093(12) -0.0124(13)
C20 0.0217(11) 0.0318(14) 0.0315(13) -0.0037(10) 0.0096(10) -0.0026(10)
C21 0.0248(13) 0.0480(19) 0.0385(15) -0.0058(13) 0.0142(12) -0.0071(12)
C22 0.0302(14) 0.056(2) 0.0484(18) -0.0128(15) 0.0197(13) -0.0033(13)
C23 0.0288(14) 0.0391(17) 0.067(2) -0.0234(16) 0.0226(14) -0.0034(12)
C24 0.0203(11) 0.0251(14) 0.0505(17) -0.0086(12) 0.0066(11) -0.0016(10)
C25 0.0246(12) 0.0231(13) 0.0582(19) 0.0010(13) 0.0048(13) -0.0003(11)
C26 0.0463(19) 0.0280(17) 0.086(3) 0.0056(17) 0.0130(19) 0.0098(15)
C27 0.062(2) 0.038(2) 0.087(3) 0.022(2) 0.025(2) 0.0132(18)
C28 0.054(2) 0.051(2) 0.075(3) 0.037(2) 0.005(2) -0.0014(19)
C29 0.0310(15) 0.050(2) 0.057(2) 0.0250(16) 0.0088(14) -0.0025(14)
C30 0.0378(16) 0.075(3) 0.0451(19) 0.0294(18) 0.0048(15) -0.0084(18)
C31 0.0341(13) 0.092(2) 0.0336(13) 0.0065(15) 0.0130(11) -0.0111(16)
C32 0.0445(17) 0.091(3) 0.0305(15) -0.001(2) 0.0164(16) 0.017(2)
O2 0.0484(18) 0.103(3) 0.044(2) -0.004(2) 0.0068(18) 0.015(2)
C132 0.045(2) 0.092(3) 0.0355(18) 0.006(2) 0.011(2) -0.002(2)
O102 0.047(2) 0.100(3) 0.039(2) 0.013(2) 0.0194(18) 0.009(2)
C33 0.0313(13) 0.100(3) 0.0382(15) 0.010(2) 0.0136(12) -0.015(2)
C34 0.0431(19) 0.092(3) 0.048(2) -0.011(2) 0.0202(17) -0.011(2)
C35 0.0326(19) 0.101(3) 0.106(3) -0.019(3) 0.020(2) -0.003(2)
C36 0.0318(19) 0.173(4) 0.136(4) -0.042(4) 0.030(2) -0.033(3)
C37 0.043(2) 0.129(4) 0.155(4) 0.002(4) 0.038(3) -0.034(3)
C38 0.0376(19) 0.100(3) 0.112(3) 0.026(3) 0.030(2) -0.011(2)
O3 0.0376(17) 0.089(2) 0.071(2) -0.016(2) 0.0370(17) 0.0008(18)
C39 0.0380(18) 0.090(2) 0.073(2) -0.019(2) 0.0359(19) 0.0019(19)
C40 0.040(2) 0.089(3) 0.075(3) -0.020(3) 0.033(2) 0.002(2)
O4 0.037(2) 0.087(3) 0.069(3) -0.019(2) 0.038(2) 0.002(2)
P1 0.0316(4) 0.0281(4) 0.0445(4) -0.0049(3) 0.0185(3) -0.0014(3)
F1 0.0739(16) 0.0436(14) 0.101(2) -0.0197(13) 0.0534(16) -0.0296(12)
F2 0.0467(11) 0.0495(13) 0.0583(13) -0.0150(10) 0.0300(10) -0.0172(10)
F3 0.083(2) 0.0555(18) 0.112(3) 0.0223(17) -0.021(2) -0.0089(16)
F4 0.142(2) 0.090(2) 0.155(3) -0.079(2) 0.120(2) -0.052(2)
F5 0.0675(18) 0.0577(18) 0.119(3) 0.0232(18) -0.0418(19) -0.0106(16)
F6 0.121(2) 0.0658(17) 0.137(2) -0.0589(17) 0.106(2) -0.0506(16)
P2 0.0531(10) 0.0494(11) 0.0453(9) 0.0104(8) 0.0237(8) 0.0055(9)
F7 0.0558(18) 0.079(2) 0.0593(19) 0.008(2) 0.0176(15) 0.004(2)
F8 0.060(2) 0.060(2) 0.0554(19) 0.0032(18) 0.0145(17) 0.016(2)
F9 0.0512(18) 0.080(2) 0.065(2) 0.011(2) 0.0277(15) 0.003(2)
F10 0.087(2) 0.0566(19) 0.074(2) 0.019(2) 0.011(2) 0.014(2)
F11 0.065(2) 0.087(3) 0.076(2) 0.004(2) 0.0392(16) 0.009(2)
F12 0.068(2) 0.0533(18) 0.081(2) 0.015(2) 0.017(2) 0.011(2)
P102 0.0462(9) 0.0535(10) 0.0462(9) 0.0131(9) 0.0224(8) 0.0147(9)
F107 0.075(2) 0.072(2) 0.060(2) -0.0067(19) 0.013(2) 0.025(2)
F108 0.081(2) 0.069(2) 0.0552(19) -0.0016(18) 0.023(2) 0.024(2)
F109 0.068(2) 0.091(3) 0.079(2) 0.026(2) 0.025(2) -0.010(2)
F110 0.076(2) 0.062(2) 0.066(2) 0.023(2) 0.020(2) 0.0287(19)
F111 0.062(2) 0.073(2) 0.084(2) 0.022(2) 0.015(2) -0.004(2)
F112 0.0587(19) 0.079(2) 0.060(2) 0.016(2) 0.0183(18) 0.0264(18)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.07682(14)
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_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_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


# Attachment 'NEW_GQ118.CIF'

data_new
_database_code_depnum_ccdc_archive 'CCDC 759473'
#TrackingRef 'NEW_GQ118.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C46 H38 Fe N6, 2(F6 P), 0.5(H2 O), 0.75(C H2 Cl2)'
_chemical_formula_sum            'C46.75 H40.5 Cl1.5 F12 Fe N6 O0.5 P2'
_chemical_formula_weight         1093.33
_chemical_absolute_configuration ad

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2
_symmetry_space_group_name_Hall  C2y

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   34.624(7)
_cell_length_b                   10.436(2)
_cell_length_c                   13.417(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.02(3)
_cell_angle_gamma                90.00
_cell_volume                     4788.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2238
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8509
_exptl_absorpt_correction_T_max  0.9569
_exptl_absorpt_process_details   '(Blessing 1951)'

_exptl_special_details           
;
Hydrogen atoms on the partial occupancy sites of the disordered solvent water molecule could not be located in
the difference map due to insufficient electron density, but have been added into the formula and molecular weight.
The dichloromethane solvent molecule was determined to be 75% occupancy as this was the best fit to the data. The
partial occupancies of the solvent water molecules were restrained by their proximity to a 2-fold axis, therefore
only a total of half a water can exist in the asymmetric unit. Unfortunately this does not match well with the
data (which suggests the electron density in this region is higher), but a worse refinement is tolerated to let
the model make chemical sense.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            77244
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         29.00
_reflns_number_total             12628
_reflns_number_gt                12344
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Stoe IPDS'
_computing_cell_refinement       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+3.6337P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(11)
_refine_ls_number_reflns         12628
_refine_ls_number_parameters     706
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1457
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000

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 0.876371(8) 1.00279(3) 0.91680(2) 0.02422(8) Uani 1 1 d . . .
N1 N 0.91965(6) 0.8981(2) 0.99247(16) 0.0288(4) Uani 1 1 d . . .
N2 N 0.90630(6) 1.1340(2) 0.98769(14) 0.0259(4) Uani 1 1 d . . .
N3 N 0.84399(6) 1.1544(2) 0.86772(15) 0.0259(4) Uani 1 1 d . . .
C1 C 0.92373(8) 0.7711(3) 0.9903(2) 0.0377(5) Uani 1 1 d . . .
H1A H 0.9051 0.7220 0.9467 0.045 Uiso 1 1 calc R . .
C2 C 0.95437(10) 0.7085(3) 1.0496(3) 0.0444(7) Uani 1 1 d . . .
H2A H 0.9564 0.6178 1.0468 0.053 Uiso 1 1 calc R . .
C3 C 0.98185(9) 0.7779(3) 1.1126(2) 0.0432(6) Uani 1 1 d . . .
H3A H 1.0028 0.7363 1.1547 0.052 Uiso 1 1 calc R . .
C4 C 0.97824(7) 0.9105(3) 1.1132(2) 0.0355(5) Uani 1 1 d . . .
H4A H 0.9970 0.9614 1.1548 0.043 Uiso 1 1 calc R . .
C5 C 0.94701(7) 0.9676(2) 1.05256(17) 0.0279(4) Uani 1 1 d . . .
C6 C 0.93967(7) 1.1056(2) 1.04823(17) 0.0269(4) Uani 1 1 d . . .
C7 C 0.96255(7) 1.2026(3) 1.09849(19) 0.0329(5) Uani 1 1 d . . .
H7A H 0.9864 1.1830 1.1411 0.039 Uiso 1 1 calc R . .
C8 C 0.94978(8) 1.3282(3) 1.0852(2) 0.0373(5) Uani 1 1 d . . .
H8A H 0.9650 1.3955 1.1189 0.045 Uiso 1 1 calc R . .
C9 C 0.91500(8) 1.3566(2) 1.0231(2) 0.0342(5) Uani 1 1 d . . .
H9A H 0.9059 1.4423 1.0145 0.041 Uiso 1 1 calc R . .
C10 C 0.89389(7) 1.2557(2) 0.97386(17) 0.0271(4) Uani 1 1 d . . .
C11 C 0.85724(7) 1.2615(2) 0.90466(17) 0.0283(4) Uani 1 1 d . . .
H11A H 0.8439 1.3400 0.8879 0.034 Uiso 1 1 calc R . .
C12 C 0.80694(7) 1.1479(2) 0.79660(17) 0.0284(4) Uani 1 1 d . . .
H12A H 0.7929 1.0689 0.8131 0.034 Uiso 1 1 calc R . .
C13 C 0.77964(8) 1.2619(3) 0.8037(2) 0.0393(6) Uani 1 1 d . . .
H13A H 0.7743 1.2696 0.8730 0.059 Uiso 1 1 calc R . .
H13B H 0.7550 1.2484 0.7578 0.059 Uiso 1 1 calc R . .
H13C H 0.7921 1.3406 0.7848 0.059 Uiso 1 1 calc R . .
C14 C 0.81517(7) 1.1337(2) 0.68863(17) 0.0291(4) Uani 1 1 d . . .
C15 C 0.84461(7) 1.2027(3) 0.65693(19) 0.0344(5) Uani 1 1 d . . .
H15A H 0.8605 1.2564 0.7036 0.041 Uiso 1 1 calc R . .
C16 C 0.85185(9) 1.1958(3) 0.5561(2) 0.0432(6) Uani 1 1 d . . .
H16A H 0.8731 1.2417 0.5364 0.052 Uiso 1 1 calc R . .
C17 C 0.82838(10) 1.1234(4) 0.4878(2) 0.0480(7) Uani 1 1 d . . .
H17A H 0.8330 1.1207 0.4198 0.058 Uiso 1 1 calc R . .
C18 C 0.79694(9) 1.0514(3) 0.5164(2) 0.0426(6) Uani 1 1 d . . .
C19 C 0.79045(8) 1.0556(3) 0.61860(19) 0.0338(5) Uani 1 1 d . . .
C20 C 0.75898(8) 0.9819(3) 0.6446(2) 0.0409(6) Uani 1 1 d . . .
H20A H 0.7540 0.9833 0.7122 0.049 Uiso 1 1 calc R . .
C21 C 0.73592(11) 0.9094(4) 0.5751(3) 0.0561(8) Uani 1 1 d . . .
H21A H 0.7158 0.8584 0.5951 0.067 Uiso 1 1 calc R . .
C22 C 0.74171(12) 0.9097(5) 0.4736(3) 0.0620(10) Uani 1 1 d . . .
H22A H 0.7248 0.8617 0.4247 0.074 Uiso 1 1 calc R . .
C23 C 0.77128(11) 0.9782(4) 0.4463(2) 0.0572(9) Uani 1 1 d . . .
H23A H 0.7750 0.9773 0.3777 0.069 Uiso 1 1 calc R . .
N4 N 0.90175(5) 0.9980(2) 0.79498(13) 0.0275(3) Uani 1 1 d . . .
N5 N 0.84731(6) 0.8707(2) 0.84557(16) 0.0294(4) Uani 1 1 d . . .
N6 N 0.83995(6) 0.9629(2) 1.01329(15) 0.0296(4) Uani 1 1 d . . .
C24 C 0.92931(7) 1.0775(3) 0.77278(19) 0.0327(5) Uani 1 1 d . . .
H24A H 0.9382 1.1442 0.8189 0.039 Uiso 1 1 calc R . .
C25 C 0.94557(9) 1.0666(3) 0.6846(2) 0.0427(6) Uani 1 1 d . . .
H25A H 0.9649 1.1253 0.6702 0.051 Uiso 1 1 calc R . .
C26 C 0.93289(11) 0.9681(4) 0.6184(2) 0.0520(8) Uani 1 1 d . . .
H26A H 0.9440 0.9566 0.5586 0.062 Uiso 1 1 calc R . .
C27 C 0.90406(10) 0.8871(3) 0.6399(2) 0.0458(7) Uani 1 1 d . . .
H27A H 0.8950 0.8194 0.5949 0.055 Uiso 1 1 calc R . .
C28 C 0.88818(8) 0.9045(2) 0.72731(18) 0.0333(5) Uani 1 1 d . . .
C29 C 0.85620(8) 0.8301(2) 0.75686(19) 0.0349(5) Uani 1 1 d . . .
C30 C 0.83510(11) 0.7312(3) 0.7047(2) 0.0496(7) Uani 1 1 d . . .
H30A H 0.8417 0.7009 0.6428 0.060 Uiso 1 1 calc R . .
C31 C 0.80456(13) 0.6782(4) 0.7439(3) 0.0576(9) Uani 1 1 d . . .
H31A H 0.7895 0.6117 0.7084 0.069 Uiso 1 1 calc R . .
C32 C 0.79535(10) 0.7213(3) 0.8360(3) 0.0506(8) Uani 1 1 d . . .
H32A H 0.7741 0.6853 0.8635 0.061 Uiso 1 1 calc R . .
C33 C 0.81780(8) 0.8168(3) 0.8855(2) 0.0362(5) Uani 1 1 d . . .
C34 C 0.81463(8) 0.8752(3) 0.9833(2) 0.0373(5) Uani 1 1 d . . .
H34A H 0.7952 0.8499 1.0220 0.045 Uiso 1 1 calc R . .
C35 C 0.83943(7) 1.0295(3) 1.10991(18) 0.0361(5) Uani 1 1 d . . .
H35A H 0.8433 1.1229 1.0981 0.043 Uiso 1 1 calc R . .
C36 C 0.80121(9) 1.0150(5) 1.1527(2) 0.0570(9) Uani 1 1 d . . .
H36A H 0.7790 1.0333 1.0997 0.085 Uiso 1 1 calc R . .
H36B H 0.8010 1.0752 1.2087 0.085 Uiso 1 1 calc R . .
H36C H 0.7991 0.9272 1.1771 0.085 Uiso 1 1 calc R . .
C37 C 0.87357(7) 0.9845(3) 1.18735(18) 0.0370(6) Uani 1 1 d . . .
C38 C 0.88219(9) 0.8563(3) 1.1965(2) 0.0459(7) Uani 1 1 d . . .
H38A H 0.8666 0.7971 1.1539 0.055 Uiso 1 1 calc R . .
C39 C 0.91353(12) 0.8099(4) 1.2677(3) 0.0576(9) Uani 1 1 d . . .
H39A H 0.9188 0.7207 1.2731 0.069 Uiso 1 1 calc R . .
C40 C 0.93620(11) 0.8953(5) 1.3286(2) 0.0579(9) Uani 1 1 d . . .
H40A H 0.9577 0.8648 1.3752 0.069 Uiso 1 1 calc R . .
C41 C 0.92809(9) 1.0267(4) 1.3230(2) 0.0500(8) Uani 1 1 d . . .
C42 C 0.89582(8) 1.0741(3) 1.25322(19) 0.0404(6) Uani 1 1 d . . .
C43 C 0.88762(10) 1.2071(4) 1.2534(2) 0.0484(7) Uani 1 1 d . . .
H43A H 0.8660 1.2402 1.2085 0.058 Uiso 1 1 calc R . .
C44 C 0.91057(15) 1.2890(5) 1.3177(3) 0.0707(12) Uani 1 1 d . . .
H44A H 0.9046 1.3778 1.3171 0.085 Uiso 1 1 calc R . .
C45 C 0.94272(15) 1.2419(6) 1.3839(3) 0.0796(16) Uani 1 1 d . . .
H45A H 0.9587 1.2995 1.4272 0.095 Uiso 1 1 calc R . .
C46 C 0.95132(12) 1.1159(6) 1.3870(3) 0.0701(14) Uani 1 1 d . . .
H46A H 0.9732 1.0860 1.4325 0.084 Uiso 1 1 calc R . .
P1 P 0.94520(2) 1.48002(7) 0.76052(6) 0.04191(17) Uani 1 1 d . . .
F10 F 0.98832(8) 1.5128(4) 0.7445(3) 0.0911(9) Uani 1 1 d . . .
F11 F 0.95697(14) 1.5393(4) 0.8671(2) 0.1107(14) Uani 1 1 d . . .
F12 F 0.93356(13) 1.6152(4) 0.7135(4) 0.1276(17) Uani 1 1 d . . .
F13 F 0.90333(9) 1.4488(4) 0.7812(4) 0.1108(13) Uani 1 1 d . . .
F14 F 0.95844(10) 1.3483(3) 0.8114(3) 0.0989(12) Uani 1 1 d . . .
F15 F 0.93407(17) 1.4180(5) 0.6551(3) 0.1325(18) Uani 1 1 d . . .
P2 P 0.80907(3) 1.48831(10) 1.09883(7) 0.0512(2) Uani 1 1 d . . .
F20 F 0.8189(3) 1.3396(9) 1.0668(6) 0.0509(16) Uani 0.437(12) 1 d PU A 1
F21 F 0.8066(3) 1.6312(13) 1.1381(12) 0.082(4) Uani 0.437(12) 1 d PU A 1
F22 F 0.8502(3) 1.511(2) 1.1001(16) 0.164(6) Uani 0.437(12) 1 d PU A 1
F23 F 0.7618(3) 1.4610(15) 1.0969(9) 0.108(4) Uani 0.437(12) 1 d P A 1
F24 F 0.8118(5) 1.452(2) 1.2096(8) 0.165(9) Uani 0.437(12) 1 d P A 1
F25 F 0.7978(4) 1.5128(12) 0.9810(6) 0.109(4) Uani 0.437(12) 1 d P A 1
F20' F 0.8129(5) 1.3544(13) 1.0746(10) 0.152(6) Uani 0.563(12) 1 d PU A 2
F21' F 0.7999(5) 1.6324(14) 1.1172(16) 0.164(7) Uani 0.563(12) 1 d PU A 2
F22' F 0.85508(19) 1.4911(8) 1.1601(5) 0.083(2) Uani 0.563(12) 1 d PU A 2
F23' F 0.7700(2) 1.4931(10) 1.0371(11) 0.138(6) Uani 0.563(12) 1 d P A 2
F24' F 0.7977(3) 1.4390(9) 1.1977(7) 0.109(4) Uani 0.563(12) 1 d P A 2
F25' F 0.8303(4) 1.5363(7) 1.0038(6) 0.104(3) Uani 0.563(12) 1 d P A 2
Cl1 Cl 0.87763(7) 0.5527(2) 0.48562(13) 0.0983(7) Uani 0.75 1 d P . .
Cl2 Cl 0.82355(8) 0.7462(3) 0.40913(14) 0.1137(9) Uani 0.75 1 d P . .
C100 C 0.84680(18) 0.6082(6) 0.3858(5) 0.0675(14) Uani 0.75 1 d P . .
H10A H 0.8269 0.5416 0.3637 0.081 Uiso 0.75 1 calc PR . .
H10B H 0.8616 0.6234 0.3295 0.081 Uiso 0.75 1 calc PR . .
O1 O 1.0179(2) 0.7373(6) 1.4567(5) 0.0400(14) Uani 0.30 1 d PU B 1
O2 O 1.0081(6) 0.6335(16) 1.5222(7) 0.075(5) Uani 0.20 1 d PU . 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.02430(13) 0.02429(14) 0.02247(13) -0.00157(11) -0.00131(9) -0.00182(11)
N1 0.0289(9) 0.0269(9) 0.0285(9) -0.0003(7) -0.0020(7) 0.0013(7)
N2 0.0259(9) 0.0272(9) 0.0229(8) -0.0004(7) -0.0014(7) -0.0017(7)
N3 0.0259(8) 0.0291(9) 0.0215(8) 0.0003(7) -0.0005(6) 0.0008(7)
C1 0.0425(13) 0.0278(11) 0.0389(12) -0.0002(10) -0.0055(10) 0.0006(10)
C2 0.0492(15) 0.0313(13) 0.0490(16) 0.0053(11) -0.0036(13) 0.0079(11)
C3 0.0414(14) 0.0396(15) 0.0451(14) 0.0038(12) -0.0045(11) 0.0079(11)
C4 0.0295(11) 0.0378(12) 0.0358(12) 0.0025(10) -0.0054(9) 0.0023(9)
C5 0.0274(9) 0.0281(10) 0.0262(9) 0.0003(8) -0.0019(8) 0.0010(8)
C6 0.0245(9) 0.0293(11) 0.0249(9) -0.0006(8) -0.0017(8) -0.0011(8)
C7 0.0283(10) 0.0348(12) 0.0321(11) -0.0027(9) -0.0060(8) -0.0046(9)
C8 0.0369(12) 0.0314(12) 0.0398(13) -0.0051(10) -0.0060(10) -0.0060(10)
C9 0.0370(11) 0.0274(11) 0.0358(11) -0.0032(9) -0.0019(9) -0.0036(9)
C10 0.0267(9) 0.0262(10) 0.0268(9) -0.0026(8) -0.0007(8) -0.0006(8)
C11 0.0285(10) 0.0273(10) 0.0272(10) -0.0017(8) -0.0008(8) 0.0027(8)
C12 0.0248(9) 0.0345(11) 0.0242(9) -0.0001(8) -0.0016(7) -0.0014(8)
C13 0.0300(11) 0.0489(15) 0.0363(12) -0.0047(11) -0.0035(9) 0.0095(11)
C14 0.0281(10) 0.0340(11) 0.0240(9) 0.0023(8) 0.0001(8) 0.0012(8)
C15 0.0314(11) 0.0399(13) 0.0305(11) 0.0048(9) 0.0005(9) -0.0018(10)
C16 0.0389(13) 0.0553(17) 0.0352(13) 0.0126(12) 0.0047(10) 0.0001(12)
C17 0.0543(17) 0.065(2) 0.0254(11) 0.0054(12) 0.0078(11) 0.0045(15)
C18 0.0458(14) 0.0528(16) 0.0274(11) -0.0009(11) 0.0005(10) 0.0038(12)
C19 0.0331(11) 0.0396(12) 0.0271(10) -0.0023(9) 0.0001(8) 0.0005(9)
C20 0.0387(12) 0.0480(17) 0.0342(11) -0.0057(11) -0.0002(9) -0.0104(11)
C21 0.0504(17) 0.065(2) 0.0507(18) -0.0170(16) 0.0009(14) -0.0161(16)
C22 0.061(2) 0.074(2) 0.0449(17) -0.0224(17) -0.0100(15) -0.0102(18)
C23 0.0621(19) 0.072(3) 0.0342(13) -0.0183(15) -0.0026(13) 0.0010(17)
N4 0.0293(7) 0.0287(8) 0.0238(7) 0.0004(8) 0.0016(6) 0.0021(8)
N5 0.0311(9) 0.0246(9) 0.0299(9) -0.0001(7) -0.0032(7) -0.0042(7)
N6 0.0268(8) 0.0359(10) 0.0245(8) 0.0023(7) -0.0015(7) -0.0037(7)
C24 0.0298(10) 0.0352(12) 0.0329(11) 0.0014(9) 0.0044(9) -0.0004(9)
C25 0.0423(14) 0.0515(17) 0.0363(13) 0.0051(12) 0.0126(11) 0.0026(12)
C26 0.0634(19) 0.0579(19) 0.0381(13) 0.0005(13) 0.0182(13) 0.0088(15)
C27 0.0622(18) 0.0458(16) 0.0289(12) -0.0079(11) 0.0059(11) 0.0055(13)
C28 0.0422(12) 0.0294(11) 0.0266(10) -0.0033(8) 0.0002(9) 0.0022(9)
C29 0.0446(13) 0.0272(11) 0.0288(11) -0.0035(9) -0.0067(9) -0.0026(10)
C30 0.068(2) 0.0355(14) 0.0395(14) -0.0108(11) -0.0081(13) -0.0096(13)
C31 0.071(2) 0.0446(17) 0.0503(17) -0.0053(14) -0.0123(16) -0.0253(16)
C32 0.0507(17) 0.0454(16) 0.0501(17) 0.0047(13) -0.0094(13) -0.0229(14)
C33 0.0371(12) 0.0348(12) 0.0335(11) 0.0056(10) -0.0041(9) -0.0122(10)
C34 0.0320(11) 0.0436(14) 0.0345(12) 0.0077(10) -0.0006(9) -0.0115(10)
C35 0.0335(11) 0.0478(16) 0.0264(10) 0.0008(9) 0.0023(8) 0.0030(10)
C36 0.0357(12) 0.099(3) 0.0367(12) -0.0023(18) 0.0069(10) 0.0022(18)
C37 0.0341(10) 0.0501(17) 0.0257(9) 0.0064(10) 0.0015(8) -0.0014(11)
C38 0.0465(15) 0.0506(17) 0.0381(14) 0.0113(12) -0.0014(11) -0.0017(13)
C39 0.061(2) 0.067(2) 0.0438(16) 0.0237(16) 0.0052(15) 0.0128(17)
C40 0.0478(17) 0.087(3) 0.0355(15) 0.0173(16) -0.0039(13) 0.0102(17)
C41 0.0392(13) 0.083(3) 0.0266(11) 0.0032(13) 0.0004(9) -0.0082(15)
C42 0.0360(12) 0.0621(18) 0.0231(10) 0.0003(11) 0.0048(9) -0.0059(12)
C43 0.0496(16) 0.060(2) 0.0360(14) -0.0121(13) 0.0075(12) -0.0058(15)
C44 0.085(3) 0.074(3) 0.052(2) -0.023(2) 0.0077(19) -0.020(2)
C45 0.079(3) 0.111(4) 0.0452(19) -0.027(2) -0.0030(18) -0.034(3)
C46 0.0484(18) 0.127(5) 0.0309(14) -0.0049(19) -0.0060(13) -0.021(2)
P1 0.0454(4) 0.0317(4) 0.0450(4) 0.0015(3) -0.0043(3) -0.0033(3)
F10 0.0613(14) 0.110(2) 0.105(2) 0.021(2) 0.0225(14) -0.0047(18)
F11 0.171(4) 0.099(3) 0.0654(16) -0.0334(17) 0.027(2) -0.071(3)
F12 0.111(3) 0.069(2) 0.190(4) 0.059(3) -0.015(3) 0.014(2)
F13 0.0601(16) 0.119(3) 0.152(3) 0.028(3) 0.0137(19) -0.0180(18)
F14 0.103(2) 0.0456(14) 0.133(3) 0.0236(16) -0.028(2) 0.0008(15)
F15 0.200(5) 0.128(4) 0.0570(17) -0.0219(19) -0.018(2) -0.044(3)
P2 0.0543(4) 0.0511(5) 0.0482(4) -0.0085(4) 0.0076(3) 0.0084(4)
F20 0.086(4) 0.037(3) 0.032(2) -0.012(2) 0.014(2) 0.020(3)
F21 0.060(4) 0.046(4) 0.127(8) -0.031(4) -0.029(5) 0.009(3)
F22 0.049(4) 0.248(13) 0.203(14) -0.038(13) 0.047(7) -0.023(7)
F23 0.061(4) 0.155(11) 0.114(7) -0.036(7) 0.027(5) -0.041(5)
F24 0.194(14) 0.24(2) 0.042(4) -0.047(7) -0.038(6) 0.120(13)
F25 0.133(10) 0.125(8) 0.076(4) 0.047(5) 0.039(5) 0.057(8)
F20' 0.297(16) 0.084(6) 0.089(6) 0.006(4) 0.070(7) 0.095(8)
F21' 0.201(13) 0.065(6) 0.259(17) -0.044(9) 0.141(12) 0.001(8)
F22' 0.058(3) 0.092(4) 0.090(4) -0.013(4) -0.014(3) 0.014(3)
F23' 0.072(5) 0.117(6) 0.195(13) -0.021(8) -0.078(7) 0.013(5)
F24' 0.157(8) 0.091(5) 0.105(7) -0.016(4) 0.103(7) -0.025(5)
F25' 0.156(9) 0.086(4) 0.083(4) 0.038(3) 0.055(5) 0.032(5)
Cl1 0.1288(16) 0.0882(11) 0.0655(8) -0.0193(8) -0.0231(9) 0.0513(12)
Cl2 0.1432(19) 0.1264(18) 0.0611(9) -0.0148(10) -0.0158(10) 0.0736(16)
C100 0.066(3) 0.071(4) 0.068(3) -0.019(3) 0.021(3) -0.004(3)
O1 0.048(4) 0.028(3) 0.043(3) 0.005(2) 0.003(3) -0.008(3)
O2 0.122(14) 0.083(9) 0.024(6) 0.005(5) 0.024(7) -0.059(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N5 1.877(2) . ?
Fe1 N2 1.882(2) . ?
Fe1 N4 1.9740(19) . ?
Fe1 N6 1.988(2) . ?
Fe1 N3 1.990(2) . ?
Fe1 N1 1.998(2) . ?
N1 C1 1.334(3) . ?
N1 C5 1.354(3) . ?
N2 C6 1.337(3) . ?
N2 C10 1.344(3) . ?
N3 C11 1.279(3) . ?
N3 C12 1.475(3) . ?
C1 C2 1.386(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.376(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.462(3) . ?
C6 C7 1.392(3) . ?
C7 C8 1.387(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.388(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.451(3) . ?
C11 H11A 0.9500 . ?
C12 C14 1.527(3) . ?
C12 C13 1.532(4) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.369(4) . ?
C14 C19 1.424(3) . ?
C15 C16 1.415(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.356(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.425(5) . ?
C17 H17A 0.9500 . ?
C18 C23 1.413(4) . ?
C18 C19 1.424(4) . ?
C19 C20 1.421(4) . ?
C20 C21 1.358(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.407(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.346(6) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
N4 C24 1.333(3) . ?
N4 C28 1.365(3) . ?
N5 C29 1.344(3) . ?
N5 C33 1.349(3) . ?
N6 C34 1.288(3) . ?
N6 C35 1.473(3) . ?
C24 C25 1.392(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.373(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.383(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.457(4) . ?
C29 C30 1.389(4) . ?
C30 C31 1.370(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.397(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.370(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.466(4) . ?
C34 H34A 0.9500 . ?
C35 C37 1.521(3) . ?
C35 C36 1.530(4) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.372(5) . ?
C37 C42 1.427(4) . ?
C38 C39 1.413(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.370(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.400(6) . ?
C40 H40A 0.9500 . ?
C41 C46 1.426(5) . ?
C41 C42 1.429(4) . ?
C42 C43 1.417(5) . ?
C43 C44 1.375(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.400(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.347(9) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
P1 F15 1.549(3) . ?
P1 F11 1.553(3) . ?
P1 F13 1.553(3) . ?
P1 F14 1.571(3) . ?
P1 F12 1.572(3) . ?
P1 F10 1.579(3) . ?
P2 F22 1.442(9) . ?
P2 F20' 1.445(13) . ?
P2 F23' 1.471(5) . ?
P2 F24 1.523(13) . ?
P2 F24' 1.531(7) . ?
P2 F21' 1.564(14) . ?
P2 F25 1.588(8) . ?
P2 F21 1.588(12) . ?
P2 F25' 1.647(6) . ?
P2 F23 1.658(8) . ?
P2 F20 1.660(9) . ?
P2 F22' 1.675(6) . ?
Cl1 C100 1.679(7) . ?
Cl2 C100 1.703(7) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
O2 O2 0.75(3) 2_758 ?

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

N5 Fe1 N2 179.02(10) . . ?
N5 Fe1 N4 80.35(10) . . ?
N2 Fe1 N4 98.95(9) . . ?
N5 Fe1 N6 80.43(9) . . ?
N2 Fe1 N6 100.27(9) . . ?
N4 Fe1 N6 160.76(9) . . ?
N5 Fe1 N3 100.72(9) . . ?
N2 Fe1 N3 79.99(9) . . ?
N4 Fe1 N3 92.69(8) . . ?
N6 Fe1 N3 90.00(9) . . ?
N5 Fe1 N1 99.00(9) . . ?
N2 Fe1 N1 80.30(10) . . ?
N4 Fe1 N1 90.63(9) . . ?
N6 Fe1 N1 93.23(9) . . ?
N3 Fe1 N1 160.28(8) . . ?
C1 N1 C5 118.6(2) . . ?
C1 N1 Fe1 127.29(18) . . ?
C5 N1 Fe1 114.09(16) . . ?
C6 N2 C10 121.3(2) . . ?
C6 N2 Fe1 120.06(17) . . ?
C10 N2 Fe1 118.60(15) . . ?
C11 N3 C12 120.9(2) . . ?
C11 N3 Fe1 114.66(16) . . ?
C12 N3 Fe1 124.42(16) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 118.3(3) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C6 113.8(2) . . ?
C4 C5 C6 124.3(2) . . ?
N2 C6 C7 120.3(2) . . ?
N2 C6 C5 111.7(2) . . ?
C7 C6 C5 127.9(2) . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 H7A 120.7 . . ?
C6 C7 H7A 120.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 117.9(2) . . ?
C8 C9 H9A 121.1 . . ?
C10 C9 H9A 121.1 . . ?
N2 C10 C9 121.2(2) . . ?
N2 C10 C11 110.9(2) . . ?
C9 C10 C11 127.9(2) . . ?
N3 C11 C10 115.9(2) . . ?
N3 C11 H11A 122.1 . . ?
C10 C11 H11A 122.1 . . ?
N3 C12 C14 110.20(19) . . ?
N3 C12 C13 114.0(2) . . ?
C14 C12 C13 110.1(2) . . ?
N3 C12 H12A 107.4 . . ?
C14 C12 H12A 107.4 . . ?
C13 C12 H12A 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 119.7(2) . . ?
C15 C14 C12 120.2(2) . . ?
C19 C14 C12 120.0(2) . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C23 C18 C19 118.7(3) . . ?
C23 C18 C17 122.2(3) . . ?
C19 C18 C17 119.1(3) . . ?
C20 C19 C14 123.6(2) . . ?
C20 C19 C18 117.5(2) . . ?
C14 C19 C18 118.9(3) . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C18 122.1(3) . . ?
C22 C23 H23A 118.9 . . ?
C18 C23 H23A 118.9 . . ?
C24 N4 C28 118.7(2) . . ?
C24 N4 Fe1 126.62(17) . . ?
C28 N4 Fe1 114.67(17) . . ?
C29 N5 C33 120.9(2) . . ?
C29 N5 Fe1 120.23(18) . . ?
C33 N5 Fe1 118.88(19) . . ?
C34 N6 C35 120.6(2) . . ?
C34 N6 Fe1 114.55(18) . . ?
C35 N6 Fe1 124.81(17) . . ?
N4 C24 C25 122.6(3) . . ?
N4 C24 H24A 118.7 . . ?
C25 C24 H24A 118.7 . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 H25A 120.8 . . ?
C24 C25 H25A 120.8 . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
N4 C28 C27 121.1(3) . . ?
N4 C28 C29 113.4(2) . . ?
C27 C28 C29 125.5(3) . . ?
N5 C29 C30 120.4(3) . . ?
N5 C29 C28 111.3(2) . . ?
C30 C29 C28 128.4(3) . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30A 120.6 . . ?
C29 C30 H30A 120.6 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C33 C32 C31 118.2(3) . . ?
C33 C32 H32A 120.9 . . ?
C31 C32 H32A 120.9 . . ?
N5 C33 C32 121.2(3) . . ?
N5 C33 C34 110.5(2) . . ?
C32 C33 C34 128.3(3) . . ?
N6 C34 C33 115.6(2) . . ?
N6 C34 H34A 122.2 . . ?
C33 C34 H34A 122.2 . . ?
N6 C35 C37 109.9(2) . . ?
N6 C35 C36 114.5(2) . . ?
C37 C35 C36 109.8(2) . . ?
N6 C35 H35A 107.5 . . ?
C37 C35 H35A 107.5 . . ?
C36 C35 H35A 107.5 . . ?
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 . . ?
C38 C37 C42 119.7(3) . . ?
C38 C37 C35 119.8(3) . . ?
C42 C37 C35 120.5(3) . . ?
C37 C38 C39 121.9(3) . . ?
C37 C38 H38A 119.1 . . ?
C39 C38 H38A 119.1 . . ?
C40 C39 C38 119.2(4) . . ?
C40 C39 H39A 120.4 . . ?
C38 C39 H39A 120.4 . . ?
C39 C40 C41 120.9(3) . . ?
C39 C40 H40A 119.5 . . ?
C41 C40 H40A 119.5 . . ?
C40 C41 C46 121.2(4) . . ?
C40 C41 C42 120.2(3) . . ?
C46 C41 C42 118.5(4) . . ?
C43 C42 C37 123.7(3) . . ?
C43 C42 C41 118.3(3) . . ?
C37 C42 C41 118.0(3) . . ?
C44 C43 C42 120.9(4) . . ?
C44 C43 H43A 119.5 . . ?
C42 C43 H43A 119.5 . . ?
C43 C44 C45 120.3(5) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C46 C45 C44 120.8(4) . . ?
C46 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
C45 C46 C41 121.2(4) . . ?
C45 C46 H46A 119.4 . . ?
C41 C46 H46A 119.4 . . ?
F15 P1 F11 178.6(3) . . ?
F15 P1 F13 88.3(3) . . ?
F11 P1 F13 92.1(3) . . ?
F15 P1 F14 92.6(3) . . ?
F11 P1 F14 86.1(2) . . ?
F13 P1 F14 87.5(2) . . ?
F15 P1 F12 89.8(3) . . ?
F11 P1 F12 91.5(3) . . ?
F13 P1 F12 94.1(2) . . ?
F14 P1 F12 177.1(2) . . ?
F15 P1 F10 94.1(3) . . ?
F11 P1 F10 85.5(2) . . ?
F13 P1 F10 177.5(2) . . ?
F14 P1 F10 91.8(2) . . ?
F12 P1 F10 86.5(2) . . ?
F22 P2 F20' 92.0(11) . . ?
F22 P2 F23' 145.2(10) . . ?
F20' P2 F23' 90.8(8) . . ?
F22 P2 F24 96.8(10) . . ?
F20' P2 F24 89.0(9) . . ?
F23' P2 F24 118.0(9) . . ?
F22 P2 F24' 115.6(9) . . ?
F20' P2 F24' 85.1(7) . . ?
F23' P2 F24' 99.2(7) . . ?
F22 P2 F21' 93.9(11) . . ?
F20' P2 F21' 173.0(11) . . ?
F23' P2 F21' 82.2(8) . . ?
F24 P2 F21' 94.0(11) . . ?
F24' P2 F21' 95.7(8) . . ?
F22 P2 F25 94.2(9) . . ?
F20' P2 F25 87.0(7) . . ?
F23' P2 F25 51.3(6) . . ?
F24 P2 F25 168.4(9) . . ?
F24' P2 F25 149.3(7) . . ?
F21' P2 F25 88.8(9) . . ?
F22 P2 F21 87.1(10) . . ?
F20' P2 F21 173.6(8) . . ?
F23' P2 F21 93.6(5) . . ?
F24 P2 F21 84.8(10) . . ?
F24' P2 F21 89.6(8) . . ?
F25 P2 F21 99.3(7) . . ?
F22 P2 F25' 53.1(8) . . ?
F20' P2 F25' 93.0(7) . . ?
F23' P2 F25' 92.1(7) . . ?
F24 P2 F25' 149.8(8) . . ?
F24' P2 F25' 168.6(6) . . ?
F21' P2 F25' 87.5(7) . . ?
F21 P2 F25' 91.4(8) . . ?
F22 P2 F23 179.3(10) . . ?
F20' P2 F23 87.4(9) . . ?
F24 P2 F23 83.2(8) . . ?
F24' P2 F23 64.4(6) . . ?
F21' P2 F23 86.7(9) . . ?
F25 P2 F23 85.7(6) . . ?
F21 P2 F23 93.6(7) . . ?
F25' P2 F23 126.9(6) . . ?
F22 P2 F20 84.9(9) . . ?
F23' P2 F20 95.4(5) . . ?
F24 P2 F20 92.0(8) . . ?
F24' P2 F20 90.1(5) . . ?
F21' P2 F20 174.0(8) . . ?
F25 P2 F20 85.5(5) . . ?
F21 P2 F20 170.9(4) . . ?
F25' P2 F20 87.1(4) . . ?
F23 P2 F20 94.5(6) . . ?
F20' P2 F22' 90.8(8) . . ?
F23' P2 F22' 174.4(7) . . ?
F24 P2 F22' 67.4(7) . . ?
F24' P2 F22' 86.3(5) . . ?
F21' P2 F22' 96.1(8) . . ?
F25 P2 F22' 123.5(6) . . ?
F21 P2 F22' 85.3(4) . . ?
F25' P2 F22' 82.5(5) . . ?
F23 P2 F22' 150.6(5) . . ?
F20 P2 F22' 85.7(4) . . ?
Cl1 C100 Cl2 113.9(3) . . ?
Cl1 C100 H10A 108.8 . . ?
Cl2 C100 H10A 108.8 . . ?
Cl1 C100 H10B 108.8 . . ?
Cl2 C100 H10B 108.8 . . ?
H10A C100 H10B 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.073

# start Validation Reply Form
_vrf_PLAT430_new                 
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PROBLEM: Short Inter D...A Contact O1 .. O1 .. 1.83 Ang.
RESPONSE: Relates to a disordered atom of only 30% occupancy
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