# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author             
;
Dr. J. M. Goicoechea
Chemistry Research Laboratory
University of Oxford
Mansfield Road
Oxford
OX1 3TA
UK
;
_publ_contact_author_email       jose.goicoechea@chem.ox.ac.uk
_publ_contact_author_phone       '+44 1865 275961'
_publ_author_name                J.M.Goicoechea
_publ_contact_author_name        'Dr. J. M. Goicoechea'

data_1
_database_code_depnum_ccdc_archive 'CCDC 794183'
#TrackingRef '- 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
[K(2,2,2-crypt)]2[Fe(HP7)2]
;
_contact_author_fax              '+44 1865 272690'

_chemical_name_common            (K(2,2,2-crypt))2(Fe(HP7)2)
_chemical_melting_point          .
_chemical_formula_moiety         '2(C18 H36 K N2 O6), Fe H2 P14'
_chemical_formula_sum            'C36 H74 Fe K2 N4 O12 P14'
_chemical_formula_weight         1322.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 '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'
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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9876(3)
_cell_length_b                   12.1241(4)
_cell_length_c                   12.7331(6)
_cell_angle_alpha                66.7100(10)
_cell_angle_beta                 84.9550(10)
_cell_angle_gamma                73.754(2)
_cell_volume                     1495.31(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16122
_cell_measurement_theta_min      5.097
_cell_measurement_theta_max      25.028

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean .
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            8683
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.19
_diffrn_reflns_theta_max         24.95
_reflns_number_total             5154
_reflns_number_gt                3634
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_cell_refinement       
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_reduction        
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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^ > 2\s(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^)+(0.0227P)^2^+1.1239P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5154
_refine_ls_number_parameters     385
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.001
_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
P1 P -0.3381(7) -0.1420(6) 0.0762(5) 0.0538(14) Uani 0.5021(15) 1 d PDU A 1
P2 P -0.15254(17) -0.23745(15) 0.12372(16) 0.0414(5) Uani 0.5021(15) 1 d P A 1
P3 P -0.32456(18) 0.04347(16) -0.04584(19) 0.0459(5) Uani 0.5021(15) 1 d P A 1
P4 P -0.03113(16) -0.17425(15) -0.02434(15) 0.0379(5) Uani 0.5021(15) 1 d P A 1
P5 P -0.14522(18) 0.00314(18) -0.13331(14) 0.0373(5) Uani 0.5021(15) 1 d P A 1
P6 P -0.1038(2) -0.1027(2) 0.17746(16) 0.0424(5) Uani 0.5021(15) 1 d P A 1
P7 P -0.21261(18) 0.07921(16) 0.06818(16) 0.0448(5) Uani 0.5021(15) 1 d P A 1
H1 H -0.416(7) -0.152(9) 0.148(6) 0.12(4) Uiso 0.5021(15) 1 d PD A 1
P1A P -0.3196(8) -0.1591(7) 0.0525(7) 0.071(2) Uani 0.4979(15) 1 d PU A 2
P2A P -0.12102(18) -0.23864(16) 0.02704(18) 0.0459(5) Uani 0.4979(15) 1 d P A 2
P3A P -0.30628(17) 0.02435(17) 0.04241(19) 0.0443(5) Uani 0.4979(15) 1 d P A 2
P4A P -0.0687(2) -0.0854(2) -0.11574(16) 0.0450(5) Uani 0.4979(15) 1 d P A 2
P5A P -0.18382(19) 0.08312(17) -0.10474(15) 0.0437(5) Uani 0.4979(15) 1 d P A 2
P6A P -0.01296(16) -0.19328(15) 0.13699(15) 0.0416(5) Uani 0.4979(15) 1 d P A 2
P7A P -0.13569(19) -0.0253(2) 0.14770(18) 0.0408(5) Uani 0.4979(15) 1 d P A 2
H1A H -0.373(6) -0.170(5) -0.007(5) 0.031(17) Uiso 0.4979(15) 1 d P A 2
Fe1 Fe 0.0000 0.0000 0.0000 0.03649(18) Uani 1 2 d S . .
K1 K 0.49146(7) 0.31640(6) 0.35171(6) 0.03522(18) Uani 1 1 d . . .
O11 O 0.3003(2) 0.3992(2) 0.49442(18) 0.0465(6) Uani 1 1 d . . .
O12 O 0.5525(2) 0.28022(19) 0.57489(18) 0.0473(6) Uani 1 1 d . . .
O13 O 0.4143(2) 0.51524(17) 0.13851(17) 0.0365(5) Uani 1 1 d . . .
O14 O 0.6600(2) 0.46155(19) 0.23055(17) 0.0376(5) Uani 1 1 d . . .
O15 O 0.3803(2) 0.1499(2) 0.3137(2) 0.0509(6) Uani 1 1 d . . .
O16 O 0.6417(3) 0.08984(19) 0.3555(2) 0.0533(7) Uani 1 1 d . . .
N11 N 0.2169(3) 0.4043(3) 0.2775(2) 0.0442(7) Uani 1 1 d . . .
N12 N 0.7646(3) 0.2296(2) 0.4290(2) 0.0457(7) Uani 1 1 d . . .
C101 C 0.1408(3) 0.4636(4) 0.3513(3) 0.0569(10) Uani 1 1 d . . .
H10G H 0.0503 0.4711 0.3402 0.068 Uiso 1 1 calc R . .
H10H H 0.1506 0.5489 0.3266 0.068 Uiso 1 1 calc R . .
C102 C 0.1751(4) 0.3952(4) 0.4765(3) 0.0597(10) Uani 1 1 d . . .
H10I H 0.1139 0.4348 0.5215 0.072 Uiso 1 1 calc R . .
H10J H 0.1721 0.3076 0.5017 0.072 Uiso 1 1 calc R . .
C103 C 0.3337(4) 0.3406(3) 0.6134(3) 0.0505(9) Uani 1 1 d . . .
H10K H 0.3314 0.2525 0.6430 0.061 Uiso 1 1 calc R . .
H10L H 0.2719 0.3831 0.6560 0.061 Uiso 1 1 calc R . .
C104 C 0.4620(4) 0.3473(3) 0.6303(3) 0.0510(10) Uani 1 1 d . . .
H10M H 0.4646 0.4354 0.5988 0.061 Uiso 1 1 calc R . .
H10N H 0.4834 0.3115 0.7131 0.061 Uiso 1 1 calc R . .
C105 C 0.6787(4) 0.2725(3) 0.6012(3) 0.0566(10) Uani 1 1 d . . .
H10O H 0.6912 0.2409 0.6852 0.068 Uiso 1 1 calc R . .
H10P H 0.6934 0.3565 0.5670 0.068 Uiso 1 1 calc R . .
C106 C 0.7713(4) 0.1865(3) 0.5549(3) 0.0579(10) Uani 1 1 d . . .
H10Q H 0.8582 0.1772 0.5784 0.069 Uiso 1 1 calc R . .
H10R H 0.7550 0.1032 0.5894 0.069 Uiso 1 1 calc R . .
C107 C 0.2028(3) 0.4944(3) 0.1579(3) 0.0455(8) Uani 1 1 d . . .
H10E H 0.1128 0.5429 0.1419 0.055 Uiso 1 1 calc R . .
H10F H 0.2251 0.4482 0.1068 0.055 Uiso 1 1 calc R . .
C108 C 0.2837(3) 0.5832(3) 0.1304(3) 0.0456(8) Uani 1 1 d . . .
H10C H 0.2628 0.6475 0.0521 0.055 Uiso 1 1 calc R . .
H10D H 0.2673 0.6255 0.1847 0.055 Uiso 1 1 calc R . .
C109 C 0.4950(3) 0.5965(3) 0.0927(3) 0.0395(8) Uani 1 1 d . . .
H10A H 0.4796 0.6560 0.1308 0.047 Uiso 1 1 calc R . .
H10B H 0.4762 0.6447 0.0098 0.047 Uiso 1 1 calc R . .
C110 C 0.6292(3) 0.5219(3) 0.1111(2) 0.0390(8) Uani 1 1 d . . .
H11A H 0.6431 0.4587 0.0772 0.047 Uiso 1 1 calc R . .
H11B H 0.6851 0.5769 0.0727 0.047 Uiso 1 1 calc R . .
C111 C 0.7926(3) 0.4038(3) 0.2485(3) 0.0518(9) Uani 1 1 d . . .
H11E H 0.8402 0.4677 0.2164 0.062 Uiso 1 1 calc R . .
H11F H 0.8193 0.3447 0.2097 0.062 Uiso 1 1 calc R . .
C112 C 0.8204(4) 0.3347(3) 0.3765(3) 0.0546(10) Uani 1 1 d . . .
H11C H 0.9134 0.3036 0.3899 0.065 Uiso 1 1 calc R . .
H11D H 0.7876 0.3940 0.4145 0.065 Uiso 1 1 calc R . .
C113 C 0.1763(4) 0.2937(4) 0.2865(3) 0.0549(10) Uani 1 1 d . . .
H11Q H 0.1602 0.2473 0.3677 0.066 Uiso 1 1 calc R . .
H11R H 0.0954 0.3227 0.2429 0.066 Uiso 1 1 calc R . .
C114 C 0.2701(4) 0.2070(4) 0.2436(4) 0.0619(11) Uani 1 1 d . . .
H11O H 0.2322 0.1424 0.2425 0.074 Uiso 1 1 calc R . .
H11P H 0.2923 0.2537 0.1644 0.074 Uiso 1 1 calc R . .
C115 C 0.4721(4) 0.0675(3) 0.2724(4) 0.0614(12) Uani 1 1 d . . .
H11M H 0.4993 0.1158 0.1957 0.074 Uiso 1 1 calc R . .
H11N H 0.4335 0.0061 0.2651 0.074 Uiso 1 1 calc R . .
C116 C 0.5835(4) 0.0013(3) 0.3516(4) 0.0629(12) Uani 1 1 d . . .
H11K H 0.5565 -0.0453 0.4290 0.076 Uiso 1 1 calc R . .
H11L H 0.6444 -0.0589 0.3248 0.076 Uiso 1 1 calc R . .
C117 C 0.7602(4) 0.0310(3) 0.4183(3) 0.0631(11) Uani 1 1 d . . .
H11I H 0.8105 -0.0365 0.3946 0.076 Uiso 1 1 calc R . .
H11J H 0.7448 -0.0059 0.5012 0.076 Uiso 1 1 calc R . .
C118 C 0.8313(4) 0.1262(3) 0.3951(3) 0.0572(10) Uani 1 1 d . . .
H11G H 0.9142 0.0849 0.4366 0.069 Uiso 1 1 calc R . .
H11H H 0.8479 0.1604 0.3123 0.069 Uiso 1 1 calc R . .

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
P1 0.075(4) 0.056(3) 0.0376(16) -0.0135(17) 0.0141(18) -0.038(2)
P2 0.0465(11) 0.0299(9) 0.0394(11) -0.0036(7) 0.0008(8) -0.0120(8)
P3 0.0421(11) 0.0360(9) 0.0470(13) -0.0045(8) 0.0025(9) -0.0091(8)
P4 0.0406(10) 0.0316(9) 0.0396(11) -0.0134(8) 0.0025(8) -0.0077(7)
P5 0.0413(11) 0.0389(11) 0.0284(9) -0.0072(8) -0.0012(7) -0.0137(9)
P6 0.0539(13) 0.0486(13) 0.0279(10) -0.0129(10) 0.0075(9) -0.0234(12)
P7 0.0474(11) 0.0366(9) 0.0533(12) -0.0205(9) 0.0176(9) -0.0158(8)
P1A 0.063(2) 0.065(2) 0.108(5) -0.053(2) 0.042(3) -0.0369(15)
P2A 0.0424(11) 0.0335(9) 0.0613(14) -0.0180(9) 0.0036(9) -0.0105(8)
P3A 0.0371(10) 0.0477(10) 0.0458(13) -0.0217(9) -0.0016(9) -0.0016(8)
P4A 0.0529(13) 0.0546(13) 0.0427(11) -0.0289(10) 0.0144(9) -0.0264(11)
P5A 0.0550(12) 0.0359(10) 0.0334(10) -0.0040(8) -0.0108(8) -0.0124(9)
P6A 0.0371(10) 0.0326(9) 0.0429(10) -0.0016(7) -0.0024(8) -0.0088(7)
P7A 0.0406(11) 0.0490(13) 0.0336(11) -0.0188(11) 0.0067(8) -0.0109(11)
Fe1 0.0513(4) 0.0294(3) 0.0278(3) -0.0080(3) -0.0016(3) -0.0131(3)
K1 0.0465(4) 0.0291(3) 0.0304(4) -0.0124(3) 0.0057(3) -0.0106(3)
O11 0.0580(16) 0.0505(13) 0.0324(13) -0.0191(11) 0.0122(11) -0.0151(12)
O12 0.0671(17) 0.0415(12) 0.0319(12) -0.0193(10) -0.0014(11) -0.0039(11)
O13 0.0398(13) 0.0301(11) 0.0358(12) -0.0092(9) 0.0013(9) -0.0092(10)
O14 0.0398(13) 0.0419(12) 0.0291(11) -0.0100(9) 0.0005(9) -0.0131(10)
O15 0.0682(17) 0.0496(14) 0.0474(15) -0.0278(12) 0.0154(13) -0.0259(13)
O16 0.0737(18) 0.0313(12) 0.0539(15) -0.0208(11) 0.0161(13) -0.0106(12)
N11 0.0428(17) 0.0525(16) 0.0409(16) -0.0230(14) 0.0086(13) -0.0131(14)
N12 0.0501(18) 0.0399(15) 0.0358(16) -0.0105(12) -0.0060(13) 0.0010(13)
C101 0.038(2) 0.074(3) 0.061(3) -0.035(2) 0.0110(18) -0.0096(19)
C102 0.056(3) 0.082(3) 0.050(2) -0.037(2) 0.0231(19) -0.022(2)
C103 0.078(3) 0.0459(19) 0.0304(19) -0.0184(16) 0.0149(17) -0.0189(19)
C104 0.084(3) 0.0393(18) 0.0285(18) -0.0171(15) 0.0067(18) -0.0107(19)
C105 0.072(3) 0.049(2) 0.035(2) -0.0126(16) -0.0147(18) 0.0019(19)
C106 0.067(3) 0.050(2) 0.037(2) -0.0101(17) -0.0108(18) 0.0066(19)
C107 0.0392(19) 0.051(2) 0.045(2) -0.0205(17) 0.0017(15) -0.0081(16)
C108 0.049(2) 0.0354(17) 0.049(2) -0.0189(16) -0.0006(16) -0.0013(16)
C109 0.058(2) 0.0336(16) 0.0260(16) -0.0064(13) -0.0016(15) -0.0177(16)
C110 0.054(2) 0.0421(17) 0.0243(16) -0.0098(14) 0.0056(14) -0.0244(16)
C111 0.040(2) 0.054(2) 0.052(2) -0.0113(18) 0.0030(16) -0.0133(17)
C112 0.042(2) 0.060(2) 0.052(2) -0.0130(19) -0.0096(17) -0.0093(18)
C113 0.054(2) 0.069(2) 0.050(2) -0.021(2) 0.0063(18) -0.035(2)
C114 0.087(3) 0.063(2) 0.058(3) -0.033(2) 0.018(2) -0.043(2)
C115 0.095(3) 0.051(2) 0.065(3) -0.042(2) 0.035(2) -0.042(2)
C116 0.095(3) 0.039(2) 0.061(3) -0.0282(19) 0.029(2) -0.021(2)
C117 0.082(3) 0.0374(19) 0.049(2) -0.0146(17) 0.007(2) 0.011(2)
C118 0.055(2) 0.047(2) 0.050(2) -0.0132(18) -0.0012(18) 0.0075(18)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
P1 P2 2.051(7) . ?
P1 P3 2.208(6) . ?
P1 H1 1.20(2) . ?
P1 H1A 1.35(7) . ?
P2 P6 2.206(3) . ?
P2 P4 2.215(3) . ?
P3 P5 2.206(3) . ?
P3 P7 2.218(3) . ?
P4 P5 2.135(3) . ?
P4 Fe1 2.3700(17) . ?
P4 P6 3.001(3) . ?
P5 Fe1 2.4124(17) . ?
P5 P7 3.023(3) . ?
P6 P7 2.149(3) . ?
P6 Fe1 2.4644(19) . ?
P7 Fe1 2.4860(18) . ?
P1A P2A 2.177(8) . ?
P1A P3A 2.222(8) . ?
P1A H1 1.56(3) . ?
P1A H1A 1.07(7) . ?
P2A P4A 2.197(3) . ?
P2A P6A 2.222(3) . ?
P3A P7A 2.201(3) . ?
P3A P5A 2.206(3) . ?
P4A P5A 2.132(3) . ?
P4A Fe1 2.3782(18) . ?
P4A P6A 3.002(3) . ?
P5A Fe1 2.2683(18) . ?
P5A P7A 2.985(3) . ?
P6A P7A 2.153(3) . ?
P6A Fe1 2.3377(15) . ?
P7A Fe1 2.2717(19) . ?
Fe1 P5A 2.2683(18) 2 ?
Fe1 P7A 2.2717(19) 2 ?
Fe1 P6A 2.3377(15) 2 ?
Fe1 P4 2.3700(17) 2 ?
Fe1 P4A 2.3782(18) 2 ?
Fe1 P5 2.4124(17) 2 ?
K1 O16 2.765(2) . ?
K1 O12 2.811(2) . ?
K1 O13 2.826(2) . ?
K1 O15 2.839(2) . ?
K1 O14 2.843(2) . ?
K1 O11 2.883(2) . ?
K1 N12 3.002(3) . ?
K1 N11 3.006(3) . ?
O11 C103 1.427(4) . ?
O11 C102 1.432(4) . ?
O12 C104 1.423(4) . ?
O12 C105 1.424(5) . ?
O13 C109 1.428(4) . ?
O13 C108 1.430(4) . ?
O14 C111 1.423(4) . ?
O14 C110 1.427(3) . ?
O15 C114 1.405(5) . ?
O15 C115 1.432(4) . ?
O16 C116 1.412(4) . ?
O16 C117 1.434(5) . ?
N11 C101 1.470(4) . ?
N11 C107 1.472(4) . ?
N11 C113 1.488(4) . ?
N12 C112 1.462(4) . ?
N12 C118 1.467(4) . ?
N12 C106 1.477(4) . ?
C101 C102 1.502(5) . ?
C101 H10G 0.9900 . ?
C101 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C102 H10J 0.9900 . ?
C103 C104 1.474(5) . ?
C103 H10K 0.9900 . ?
C103 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
C104 H10N 0.9900 . ?
C105 C106 1.503(5) . ?
C105 H10O 0.9900 . ?
C105 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C106 H10R 0.9900 . ?
C107 C108 1.502(5) . ?
C107 H10E 0.9900 . ?
C107 H10F 0.9900 . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C109 C110 1.481(5) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.522(5) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 C114 1.487(5) . ?
C113 H11Q 0.9900 . ?
C113 H11R 0.9900 . ?
C114 H11O 0.9900 . ?
C114 H11P 0.9900 . ?
C115 C116 1.479(6) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 H11K 0.9900 . ?
C116 H11L 0.9900 . ?
C117 C118 1.491(6) . ?
C117 H11I 0.9900 . ?
C117 H11J 0.9900 . ?
C118 H11G 0.9900 . ?
C118 H11H 0.9900 . ?

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
P2 P1 P3 103.1(3) . . ?
P2 P1 H1 119(5) . . ?
P3 P1 H1 121(5) . . ?
P2 P1 H1A 109(3) . . ?
P3 P1 H1A 93(2) . . ?
H1 P1 H1A 109(6) . . ?
P1 P2 P6 97.7(2) . . ?
P1 P2 P4 108.96(18) . . ?
P6 P2 P4 85.52(9) . . ?
P5 P3 P1 103.89(19) . . ?
P5 P3 P7 86.19(9) . . ?
P1 P3 P7 96.7(2) . . ?
P5 P4 P2 104.03(10) . . ?
P5 P4 Fe1 64.50(7) . . ?
P2 P4 Fe1 99.33(8) . . ?
P5 P4 P6 89.64(9) . . ?
P2 P4 P6 47.10(7) . . ?
Fe1 P4 P6 53.05(5) . . ?
P4 P5 P3 107.49(9) . . ?
P4 P5 Fe1 62.47(7) . . ?
P3 P5 Fe1 99.29(9) . . ?
P4 P5 P7 90.59(8) . . ?
P3 P5 P7 47.06(8) . . ?
Fe1 P5 P7 53.01(5) . . ?
P7 P6 P2 106.61(11) . . ?
P7 P6 Fe1 64.79(7) . . ?
P2 P6 Fe1 96.82(9) . . ?
P7 P6 P4 90.89(9) . . ?
P2 P6 P4 47.38(7) . . ?
Fe1 P6 P4 50.22(5) . . ?
P6 P7 P3 104.55(10) . . ?
P6 P7 Fe1 63.75(7) . . ?
P3 P7 Fe1 96.81(8) . . ?
P6 P7 P5 88.82(9) . . ?
P3 P7 P5 46.75(7) . . ?
Fe1 P7 P5 50.81(5) . . ?
P2A P1A P3A 98.7(4) . . ?
P2A P1A H1 142(4) . . ?
P3A P1A H1 85(4) . . ?
P2A P1A H1A 106(3) . . ?
P3A P1A H1A 124(3) . . ?
H1 P1A H1A 103(5) . . ?
P1A P2A P4A 103.5(2) . . ?
P1A P2A P6A 105.0(2) . . ?
P4A P2A P6A 85.56(9) . . ?
P7A P3A P5A 85.26(10) . . ?
P7A P3A P1A 103.1(3) . . ?
P5A P3A P1A 103.76(19) . . ?
P5A P4A P2A 106.48(10) . . ?
P5A P4A Fe1 60.10(7) . . ?
P2A P4A Fe1 95.81(9) . . ?
P5A P4A P6A 90.05(9) . . ?
P2A P4A P6A 47.57(7) . . ?
Fe1 P4A P6A 49.87(5) . . ?
P4A P5A P3A 105.29(10) . . ?
P4A P5A Fe1 65.35(8) . . ?
P3A P5A Fe1 95.41(8) . . ?
P4A P5A P7A 90.32(9) . . ?
P3A P5A P7A 47.30(7) . . ?
Fe1 P5A P7A 48.95(5) . . ?
P7A P6A P2A 104.32(10) . . ?
P7A P6A Fe1 60.61(7) . . ?
P2A P6A Fe1 96.29(8) . . ?
P7A P6A P4A 89.46(9) . . ?
P2A P6A P4A 46.87(7) . . ?
Fe1 P6A P4A 51.06(5) . . ?
P6A P7A P3A 106.75(11) . . ?
P6A P7A Fe1 63.72(7) . . ?
P3A P7A Fe1 95.44(10) . . ?
P6A P7A P5A 90.11(9) . . ?
P3A P7A P5A 47.44(8) . . ?
Fe1 P7A P5A 48.85(6) . . ?
P5A Fe1 P5A 180.00(6) . 2 ?
P5A Fe1 P7A 97.80(7) . 2 ?
P5A Fe1 P7A 82.20(7) 2 2 ?
P5A Fe1 P7A 82.20(7) . . ?
P5A Fe1 P7A 97.80(7) 2 . ?
P7A Fe1 P7A 180.00(11) 2 . ?
P5A Fe1 P6A 106.19(6) . . ?
P5A Fe1 P6A 73.81(6) 2 . ?
P7A Fe1 P6A 124.34(8) 2 . ?
P7A Fe1 P6A 55.66(8) . . ?
P5A Fe1 P6A 73.81(6) . 2 ?
P5A Fe1 P6A 106.19(6) 2 2 ?
P7A Fe1 P6A 55.66(8) 2 2 ?
P7A Fe1 P6A 124.34(8) . 2 ?
P6A Fe1 P6A 180.00(9) . 2 ?
P5A Fe1 P4 77.56(7) . . ?
P5A Fe1 P4 102.44(7) 2 . ?
P7A Fe1 P4 89.33(7) 2 . ?
P7A Fe1 P4 90.67(7) . . ?
P6A Fe1 P4 50.17(6) . . ?
P6A Fe1 P4 129.83(6) 2 . ?
P5A Fe1 P4 102.44(7) . 2 ?
P5A Fe1 P4 77.56(7) 2 2 ?
P7A Fe1 P4 90.67(7) 2 2 ?
P7A Fe1 P4 89.33(7) . 2 ?
P6A Fe1 P4 129.83(6) . 2 ?
P6A Fe1 P4 50.17(6) 2 2 ?
P4 Fe1 P4 180.00(8) . 2 ?
P5A Fe1 P4A 54.56(8) . . ?
P5A Fe1 P4A 125.44(8) 2 . ?
P7A Fe1 P4A 75.49(7) 2 . ?
P7A Fe1 P4A 104.51(7) . . ?
P6A Fe1 P4A 79.07(7) . . ?
P6A Fe1 P4A 100.93(7) 2 . ?
P4 Fe1 P4A 30.19(6) . . ?
P4 Fe1 P4A 149.81(6) 2 . ?
P5A Fe1 P4A 125.44(8) . 2 ?
P5A Fe1 P4A 54.56(8) 2 2 ?
P7A Fe1 P4A 104.51(7) 2 2 ?
P7A Fe1 P4A 75.49(7) . 2 ?
P6A Fe1 P4A 100.93(7) . 2 ?
P6A Fe1 P4A 79.07(7) 2 2 ?
P4 Fe1 P4A 149.81(6) . 2 ?
P4 Fe1 P4A 30.19(6) 2 2 ?
P4A Fe1 P4A 180.00(7) . 2 ?
P5A Fe1 P5 27.69(7) . . ?
P5A Fe1 P5 152.31(7) 2 . ?
P7A Fe1 P5 84.65(7) 2 . ?
P7A Fe1 P5 95.35(7) . . ?
P6A Fe1 P5 94.10(6) . . ?
P6A Fe1 P5 85.90(6) 2 . ?
P4 Fe1 P5 53.03(6) . . ?
P4 Fe1 P5 126.97(6) 2 . ?
P4A Fe1 P5 26.96(6) . . ?
P4A Fe1 P5 153.04(6) 2 . ?
P5A Fe1 P5 152.31(7) . 2 ?
P5A Fe1 P5 27.69(7) 2 2 ?
P7A Fe1 P5 95.35(7) 2 2 ?
P7A Fe1 P5 84.65(7) . 2 ?
P6A Fe1 P5 85.90(6) . 2 ?
P6A Fe1 P5 94.10(6) 2 2 ?
P4 Fe1 P5 126.97(6) . 2 ?
P4 Fe1 P5 53.03(6) 2 2 ?
P4A Fe1 P5 153.04(6) . 2 ?
P4A Fe1 P5 26.96(6) 2 2 ?
P5 Fe1 P5 180.00(10) . 2 ?
O16 K1 O12 97.01(7) . . ?
O16 K1 O13 119.01(7) . . ?
O12 K1 O13 138.79(6) . . ?
O16 K1 O15 60.00(8) . . ?
O12 K1 O15 120.55(7) . . ?
O13 K1 O15 95.93(7) . . ?
O16 K1 O14 97.07(7) . . ?
O12 K1 O14 98.59(7) . . ?
O13 K1 O14 60.09(6) . . ?
O15 K1 O14 135.28(7) . . ?
O16 K1 O11 136.27(7) . . ?
O12 K1 O11 59.15(7) . . ?
O13 K1 O11 99.65(6) . . ?
O15 K1 O11 98.77(7) . . ?
O14 K1 O11 120.87(7) . . ?
O16 K1 N12 59.88(8) . . ?
O12 K1 N12 60.45(8) . . ?
O13 K1 N12 119.69(7) . . ?
O15 K1 N12 119.29(8) . . ?
O14 K1 N12 60.54(7) . . ?
O11 K1 N12 118.84(8) . . ?
O16 K1 N11 120.71(8) . . ?
O12 K1 N11 118.69(8) . . ?
O13 K1 N11 60.75(7) . . ?
O15 K1 N11 61.19(8) . . ?
O14 K1 N11 119.74(7) . . ?
O11 K1 N11 60.28(7) . . ?
N12 K1 N11 179.12(8) . . ?
C103 O11 C102 110.1(3) . . ?
C103 O11 K1 113.8(2) . . ?
C102 O11 K1 115.27(19) . . ?
C104 O12 C105 111.3(3) . . ?
C104 O12 K1 117.39(19) . . ?
C105 O12 K1 119.0(2) . . ?
C109 O13 C108 111.7(2) . . ?
C109 O13 K1 116.33(17) . . ?
C108 O13 K1 114.68(17) . . ?
C111 O14 C110 110.3(2) . . ?
C111 O14 K1 117.89(17) . . ?
C110 O14 K1 111.90(17) . . ?
C114 O15 C115 111.1(3) . . ?
C114 O15 K1 115.01(19) . . ?
C115 O15 K1 110.7(2) . . ?
C116 O16 C117 111.6(3) . . ?
C116 O16 K1 119.3(2) . . ?
C117 O16 K1 121.2(2) . . ?
C101 N11 C107 109.7(3) . . ?
C101 N11 C113 110.6(3) . . ?
C107 N11 C113 109.6(3) . . ?
C101 N11 K1 109.8(2) . . ?
C107 N11 K1 109.43(19) . . ?
C113 N11 K1 107.7(2) . . ?
C112 N12 C118 110.9(3) . . ?
C112 N12 C106 109.7(3) . . ?
C118 N12 C106 109.4(3) . . ?
C112 N12 K1 108.32(19) . . ?
C118 N12 K1 109.4(2) . . ?
C106 N12 K1 109.0(2) . . ?
N11 C101 C102 114.5(3) . . ?
N11 C101 H10G 108.6 . . ?
C102 C101 H10G 108.6 . . ?
N11 C101 H10H 108.6 . . ?
C102 C101 H10H 108.6 . . ?
H10G C101 H10H 107.6 . . ?
O11 C102 C101 108.6(3) . . ?
O11 C102 H10I 110.0 . . ?
C101 C102 H10I 110.0 . . ?
O11 C102 H10J 110.0 . . ?
C101 C102 H10J 110.0 . . ?
H10I C102 H10J 108.4 . . ?
O11 C103 C104 109.3(3) . . ?
O11 C103 H10K 109.8 . . ?
C104 C103 H10K 109.8 . . ?
O11 C103 H10L 109.8 . . ?
C104 C103 H10L 109.8 . . ?
H10K C103 H10L 108.3 . . ?
O12 C104 C103 110.3(3) . . ?
O12 C104 H10M 109.6 . . ?
C103 C104 H10M 109.6 . . ?
O12 C104 H10N 109.6 . . ?
C103 C104 H10N 109.6 . . ?
H10M C104 H10N 108.1 . . ?
O12 C105 C106 109.6(3) . . ?
O12 C105 H10O 109.7 . . ?
C106 C105 H10O 109.7 . . ?
O12 C105 H10P 109.7 . . ?
C106 C105 H10P 109.7 . . ?
H10O C105 H10P 108.2 . . ?
N12 C106 C105 113.8(3) . . ?
N12 C106 H10Q 108.8 . . ?
C105 C106 H10Q 108.8 . . ?
N12 C106 H10R 108.8 . . ?
C105 C106 H10R 108.8 . . ?
H10Q C106 H10R 107.7 . . ?
N11 C107 C108 113.5(3) . . ?
N11 C107 H10E 108.9 . . ?
C108 C107 H10E 108.9 . . ?
N11 C107 H10F 108.9 . . ?
C108 C107 H10F 108.9 . . ?
H10E C107 H10F 107.7 . . ?
O13 C108 C107 109.1(2) . . ?
O13 C108 H10C 109.9 . . ?
C107 C108 H10C 109.9 . . ?
O13 C108 H10D 109.9 . . ?
C107 C108 H10D 109.9 . . ?
H10C C108 H10D 108.3 . . ?
O13 C109 C110 109.4(2) . . ?
O13 C109 H10A 109.8 . . ?
C110 C109 H10A 109.8 . . ?
O13 C109 H10B 109.8 . . ?
C110 C109 H10B 109.8 . . ?
H10A C109 H10B 108.2 . . ?
O14 C110 C109 110.0(3) . . ?
O14 C110 H11A 109.7 . . ?
C109 C110 H11A 109.7 . . ?
O14 C110 H11B 109.7 . . ?
C109 C110 H11B 109.7 . . ?
H11A C110 H11B 108.2 . . ?
O14 C111 C112 108.6(3) . . ?
O14 C111 H11E 110.0 . . ?
C112 C111 H11E 110.0 . . ?
O14 C111 H11F 110.0 . . ?
C112 C111 H11F 110.0 . . ?
H11E C111 H11F 108.4 . . ?
N12 C112 C111 113.7(3) . . ?
N12 C112 H11C 108.8 . . ?
C111 C112 H11C 108.8 . . ?
N12 C112 H11D 108.8 . . ?
C111 C112 H11D 108.8 . . ?
H11C C112 H11D 107.7 . . ?
C114 C113 N11 114.1(3) . . ?
C114 C113 H11Q 108.7 . . ?
N11 C113 H11Q 108.7 . . ?
C114 C113 H11R 108.7 . . ?
N11 C113 H11R 108.7 . . ?
H11Q C113 H11R 107.6 . . ?
O15 C114 C113 110.6(3) . . ?
O15 C114 H11O 109.5 . . ?
C113 C114 H11O 109.5 . . ?
O15 C114 H11P 109.5 . . ?
C113 C114 H11P 109.5 . . ?
H11O C114 H11P 108.1 . . ?
O15 C115 C116 110.4(3) . . ?
O15 C115 H11M 109.6 . . ?
C116 C115 H11M 109.6 . . ?
O15 C115 H11N 109.6 . . ?
C116 C115 H11N 109.6 . . ?
H11M C115 H11N 108.1 . . ?
O16 C116 C115 108.7(3) . . ?
O16 C116 H11K 109.9 . . ?
C115 C116 H11K 109.9 . . ?
O16 C116 H11L 109.9 . . ?
C115 C116 H11L 109.9 . . ?
H11K C116 H11L 108.3 . . ?
O16 C117 C118 108.9(3) . . ?
O16 C117 H11I 109.9 . . ?
C118 C117 H11I 109.9 . . ?
O16 C117 H11J 109.9 . . ?
C118 C117 H11J 109.9 . . ?
H11I C117 H11J 108.3 . . ?
N12 C118 C117 113.8(3) . . ?
N12 C118 H11G 108.8 . . ?
C117 C118 H11G 108.8 . . ?
N12 C118 H11H 108.8 . . ?
C117 C118 H11H 108.8 . . ?
H11G C118 H11H 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        24.95
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.053