#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:15:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180175 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/71/7107151.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_7107151
loop_
_publ_author_name
'Duncan Carmichael'
'Aurelie Escalle-Lewis'
'Xavier Le Goff'
'Gilles Frison'
'Eric Muller'
_publ_section_title
;
 Stepwise syntheses of tri- and tetraphosphaporphyrinogens
;
_journal_name_full               Chem.Commun.
_journal_page_first              302
_journal_page_last               304
_journal_paper_doi               10.1039/c1cc15421d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C48 H54 Fe2 O4 P4, 2(C16 H30 K N2 O6), 2(C2 H3 N)'
_chemical_formula_sum            'C84 H120 Fe2 K2 N6 O16 P4'
_chemical_formula_weight         1783.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.305(1)
_cell_angle_beta                 106.230(1)
_cell_angle_gamma                109.092(1)
_cell_formula_units_Z            1
_cell_length_a                   13.995(1)
_cell_length_b                   14.050(1)
_cell_length_c                   14.447(1)
_cell_measurement_reflns_used    7960
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2305.8(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28523
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.8728
_exptl_absorpt_correction_T_min  0.8137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         13331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+0.1565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                10339
_reflns_number_total             13331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15421d.txt
_cod_data_source_block           em485
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107151
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.654892(14) 0.356004(15) 0.271820(13) 0.02202(6) Uani 1 1 d .
P1 P 0.53005(3) 0.18241(3) 0.13064(3) 0.02419(8) Uani 1 1 d .
P2 P 0.51548(3) 0.05990(3) -0.09513(3) 0.02353(8) Uani 1 1 d .
O1 O 0.61677(11) 0.16148(9) 0.40201(8) 0.0471(3) Uani 1 1 d .
O2 O 0.69390(10) 0.39102(9) 0.03719(8) 0.0430(3) Uani 1 1 d .
C1 C 0.58972(11) 0.11802(12) 0.30371(10) 0.0277(3) Uani 1 1 d .
C2 C 0.62224(11) 0.19023(11) 0.24879(10) 0.0246(3) Uani 1 1 d .
C3 C 0.73697(11) 0.25942(11) 0.27868(10) 0.0263(3) Uani 1 1 d .
C4 C 0.75145(11) 0.30458(11) 0.20460(11) 0.0267(3) Uani 1 1 d .
C5 C 0.64679(11) 0.26983(11) 0.11938(10) 0.0248(3) Uani 1 1 d .
C6 C 0.63910(11) 0.29440(11) 0.02354(11) 0.0278(3) Uani 1 1 d .
C7 C 0.57252(10) 0.19701(11) -0.08225(10) 0.0233(2) Uani 1 1 d .
C8 C 0.55319(11) 0.19740(11) -0.18503(10) 0.0247(3) Uani 1 1 d .
C9 C 0.49466(10) 0.08996(11) -0.27018(10) 0.0241(3) Uani 1 1 d .
C10 C 0.53220(10) -0.00315(11) 0.23542(10) 0.0227(2) Uani 1 1 d .
C11 C 0.83226(13) 0.27464(14) 0.37202(13) 0.0409(4) Uani 1 1 d .
H11A H 0.8085 0.2702 0.4289 0.061 Uiso 1 1 calc R
H11B H 0.8959 0.3484 0.4003 0.061 Uiso 1 1 calc R
H11C H 0.8544 0.2153 0.3476 0.061 Uiso 1 1 calc R
C12 C 0.86476(12) 0.37108(14) 0.21152(14) 0.0393(4) Uani 1 1 d .
H12A H 0.8953 0.3198 0.1859 0.059 Uiso 1 1 calc R
H12B H 0.9153 0.4263 0.2865 0.059 Uiso 1 1 calc R
H12C H 0.8573 0.4103 0.1666 0.059 Uiso 1 1 calc R
C13 C 0.58967(15) 0.30522(13) -0.19734(12) 0.0381(4) Uani 1 1 d .
H13A H 0.6707 0.3400 -0.1743 0.057 Uiso 1 1 calc R
H13B H 0.5701 0.3573 -0.1526 0.057 Uiso 1 1 calc R
H13C H 0.5517 0.2880 -0.2730 0.057 Uiso 1 1 calc R
C14 C 0.45886(13) 0.06428(13) -0.38756(11) 0.0344(3) Uani 1 1 d .
H14A H 0.4830 0.1349 -0.3938 0.052 Uiso 1 1 calc R
H14B H 0.3773 0.0212 -0.4260 0.052 Uiso 1 1 calc R
H14C H 0.4930 0.0201 -0.4191 0.052 Uiso 1 1 calc R
C15 C 0.63159(12) 0.43498(12) 0.40617(11) 0.0305(3) Uani 1 1 d .
C16 C 0.74062(12) 0.49944(12) 0.41742(10) 0.0290(3) Uani 1 1 d .
C17 C 0.72881(12) 0.52782(12) 0.32929(11) 0.0302(3) Uani 1 1 d .
C18 C 0.61215(13) 0.48026(13) 0.26320(11) 0.0333(3) Uani 1 1 d .
C19 C 0.55239(12) 0.42307(13) 0.31040(12) 0.0349(3) Uani 1 1 d .
C20 C 0.60437(15) 0.39457(15) 0.48449(13) 0.0430(4) Uani 1 1 d .
H20A H 0.6717 0.4000 0.5350 0.064 Uiso 1 1 calc R
H20B H 0.5466 0.3160 0.4451 0.064 Uiso 1 1 calc R
H20C H 0.5770 0.4412 0.5245 0.064 Uiso 1 1 calc R
C21 C 0.84886(13) 0.53589(13) 0.50918(12) 0.0393(4) Uani 1 1 d .
H21A H 0.9078 0.5438 0.4839 0.059 Uiso 1 1 calc R
H21B H 0.8402 0.4793 0.5364 0.059 Uiso 1 1 calc R
H21C H 0.8691 0.6083 0.5671 0.059 Uiso 1 1 calc R
C22 C 0.82074(14) 0.59784(13) 0.30989(13) 0.0416(4) Uani 1 1 d .
H22A H 0.8288 0.6746 0.3340 0.062 Uiso 1 1 calc R
H22B H 0.8025 0.5650 0.2328 0.062 Uiso 1 1 calc R
H22C H 0.8910 0.5997 0.3502 0.062 Uiso 1 1 calc R
C23 C 0.56147(17) 0.49326(17) 0.16451(14) 0.0521(5) Uani 1 1 d .
H23A H 0.4910 0.4255 0.1135 0.078 Uiso 1 1 calc R
H23B H 0.6132 0.5040 0.1306 0.078 Uiso 1 1 calc R
H23C H 0.5470 0.5588 0.1849 0.078 Uiso 1 1 calc R
C24 C 0.42721(14) 0.36513(18) 0.27002(15) 0.0531(5) Uani 1 1 d .
H24A H 0.4013 0.4211 0.2948 0.080 Uiso 1 1 calc R
H24B H 0.4066 0.3100 0.2979 0.080 Uiso 1 1 calc R
H24C H 0.3923 0.3266 0.1911 0.080 Uiso 1 1 calc R
K1 K 0.00401(2) 0.89241(3) 0.22413(2) 0.03087(7) Uani 1 1 d .
O3 O 0.16776(8) 0.85459(9) 0.16713(8) 0.0336(2) Uani 1 1 d .
O4 O -0.05526(8) 0.69371(8) 0.04803(8) 0.0311(2) Uani 1 1 d .
O5 O -0.21359(8) 0.72148(9) 0.12812(8) 0.0324(2) Uani 1 1 d .
O6 O -0.16073(8) 0.93620(9) 0.27436(8) 0.0317(2) Uani 1 1 d .
O7 O 0.07056(8) 1.08606(9) 0.41082(8) 0.0342(2) Uani 1 1 d .
O8 O 0.22353(8) 1.07233(9) 0.31982(8) 0.0363(2) Uani 1 1 d .
N1 N -0.09629(15) 0.96983(17) 0.07421(16) 0.0661(5) Uani 1 1 d .
N2 N 0.09204(15) 0.81001(17) 0.36970(14) 0.0596(4) Uani 1 1 d .
C25 C 0.12998(13) 0.76632(14) 0.06387(12) 0.0386(3) Uani 1 1 d .
H25A H 0.1912 0.7475 0.0589 0.046 Uiso 1 1 calc R
H25B H 0.1063 0.7902 0.0075 0.046 Uiso 1 1 calc R
C26 C 0.03370(13) 0.66567(14) 0.04736(13) 0.0380(3) Uani 1 1 d .
H26A H 0.0091 0.6014 -0.0223 0.046 Uiso 1 1 calc R
H26B H 0.0563 0.6439 0.1057 0.046 Uiso 1 1 calc R
C27 C -0.15044(12) 0.60159(13) 0.03326(13) 0.0360(3) Uani 1 1 d .
H27A H -0.1313 0.5829 0.0944 0.043 Uiso 1 1 calc R
H27B H -0.1741 0.5345 -0.0338 0.043 Uiso 1 1 calc R
C28 C -0.24363(12) 0.63348(13) 0.02659(12) 0.0359(3) Uani 1 1 d .
H28A H -0.2578 0.6591 -0.0301 0.043 Uiso 1 1 calc R
H28B H -0.3129 0.5673 0.0074 0.043 Uiso 1 1 calc R
C29 C -0.29691(12) 0.75894(13) 0.12701(13) 0.0360(3) Uani 1 1 d .
H29A H -0.3702 0.6940 0.1005 0.043 Uiso 1 1 calc R
H29B H -0.3034 0.7950 0.0782 0.043 Uiso 1 1 calc R
C30 C -0.26450(12) 0.84137(14) 0.23872(13) 0.0377(3) Uani 1 1 d .
H30A H -0.3230 0.8660 0.2399 0.045 Uiso 1 1 calc R
H30B H -0.2571 0.8055 0.2876 0.045 Uiso 1 1 calc R
C31 C -0.12142(13) 1.01544(14) 0.38263(12) 0.0384(3) Uani 1 1 d .
H31A H -0.1049 0.9811 0.4315 0.046 Uiso 1 1 calc R
H31B H -0.1794 1.0384 0.3912 0.046 Uiso 1 1 calc R
C32 C -0.01767(13) 1.11617(14) 0.41069(13) 0.0395(4) Uani 1 1 d .
H32A H -0.0328 1.1461 0.3576 0.047 Uiso 1 1 calc R
H32B H 0.0051 1.1759 0.4828 0.047 Uiso 1 1 calc R
C33 C 0.17131(13) 1.18020(14) 0.43910(13) 0.0415(4) Uani 1 1 d .
H33A H 0.1981 1.2370 0.5138 0.050 Uiso 1 1 calc R
H33B H 0.1575 1.2153 0.3904 0.050 Uiso 1 1 calc R
C34 C 0.25770(13) 1.14237(15) 0.43012(13) 0.0419(4) Uani 1 1 d .
H34A H 0.3307 1.2084 0.4585 0.050 Uiso 1 1 calc R
H34B H 0.2659 1.1001 0.4727 0.050 Uiso 1 1 calc R
C35 C 0.30483(12) 1.03691(15) 0.30374(14) 0.0441(4) Uani 1 1 d .
H35A H 0.3230 1.0010 0.3506 0.053 Uiso 1 1 calc R
H35B H 0.3743 1.1027 0.3226 0.053 Uiso 1 1 calc R
C36 C 0.25799(13) 0.95485(15) 0.18804(14) 0.0417(4) Uani 1 1 d .
H36A H 0.2312 0.9876 0.1410 0.050 Uiso 1 1 calc R
H36B H 0.3167 0.9376 0.1727 0.050 Uiso 1 1 calc R
C37 C -0.15965(13) 1.00179(15) 0.08233(13) 0.0390(4) Uani 1 1 d .
C38 C -0.23993(13) 1.04294(15) 0.09367(14) 0.0418(4) Uani 1 1 d .
H38A H -0.3070 1.0024 0.0252 0.063 Uiso 1 1 calc R
H38B H -0.2070 1.1236 0.1134 0.063 Uiso 1 1 calc R
H38C H -0.2602 1.0307 0.1501 0.063 Uiso 1 1 calc R
C39 C 0.15570(16) 0.77904(16) 0.36053(13) 0.0457(4) Uani 1 1 d .
C40 C 0.23954(18) 0.7417(2) 0.34755(14) 0.0615(6) Uani 1 1 d .
H40A H 0.2064 0.6596 0.3187 0.092 Uiso 1 1 calc R
H40B H 0.3033 0.7763 0.4177 0.092 Uiso 1 1 calc R
H40C H 0.2649 0.7643 0.2976 0.092 Uiso 1 1 calc R
N3 N 0.1585(2) 0.4423(2) 0.22787(16) 0.0927(7) Uani 1 1 d .
C41 C 0.14392(17) 0.3528(3) 0.20009(17) 0.0631(6) Uani 1 1 d .
C42 C 0.12574(19) 0.2383(2) 0.1633(2) 0.0821(8) Uani 1 1 d .
H42A H 0.1166 0.2084 0.0886 0.123 Uiso 1 1 calc R
H42B H 0.0582 0.1931 0.1672 0.123 Uiso 1 1 calc R
H42C H 0.1901 0.2352 0.2089 0.123 Uiso 1 1 calc R
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'
Fe Fe 0.3463 0.8444 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C18 Fe1 C3 163.92(6) . .
C18 Fe1 C17 40.73(6) . .
C3 Fe1 C17 125.89(6) . .
C18 Fe1 C4 125.96(6) . .
C3 Fe1 C4 40.83(5) . .
C17 Fe1 C4 104.88(6) . .
C18 Fe1 C19 40.58(6) . .
C3 Fe1 C19 153.61(6) . .
C17 Fe1 C19 68.24(6) . .
C4 Fe1 C19 165.34(6) . .
C18 Fe1 C16 68.29(6) . .
C3 Fe1 C16 107.11(5) . .
C17 Fe1 C16 40.69(5) . .
C4 Fe1 C16 116.00(6) . .
C19 Fe1 C16 67.86(6) . .
C18 Fe1 C15 68.20(6) . .
C3 Fe1 C15 118.97(5) . .
C17 Fe1 C15 68.20(6) . .
C4 Fe1 C15 150.79(5) . .
C19 Fe1 C15 40.36(5) . .
C16 Fe1 C15 40.25(6) . .
C18 Fe1 C5 105.55(5) . .
C3 Fe1 C5 69.55(5) . .
C17 Fe1 C5 113.49(5) . .
C4 Fe1 C5 40.22(5) . .
C19 Fe1 C5 129.16(5) . .
C16 Fe1 C5 147.35(6) . .
C15 Fe1 C5 168.99(5) . .
C18 Fe1 C2 154.91(6) . .
C3 Fe1 C2 40.02(5) . .
C17 Fe1 C2 163.33(5) . .
C4 Fe1 C2 69.46(5) . .
C19 Fe1 C2 120.76(6) . .
C16 Fe1 C2 126.44(5) . .
C15 Fe1 C2 108.66(5) . .
C5 Fe1 C2 72.91(5) . .
C18 Fe1 P1 112.75(4) . .
C3 Fe1 P1 75.84(4) . .
C17 Fe1 P1 148.34(4) . .
C4 Fe1 P1 76.04(4) . .
C19 Fe1 P1 102.82(4) . .
C16 Fe1 P1 165.14(4) . .
C15 Fe1 P1 125.31(4) . .
C5 Fe1 P1 47.51(4) . .
C2 Fe1 P1 47.26(3) . .
C2 P1 C5 89.73(6) . .
C2 P1 Fe1 61.13(4) . .
C5 P1 Fe1 60.66(4) . .
C7 P2 C10 91.07(6) . 2_655
O1 C1 C10 123.66(12) . .
O1 C1 C2 120.52(13) . .
C10 C1 C2 115.71(11) . .
C3 C2 C1 120.84(11) . .
C3 C2 P1 113.00(9) . .
C1 C2 P1 125.36(10) . .
C3 C2 Fe1 67.59(7) . .
C1 C2 Fe1 137.26(10) . .
P1 C2 Fe1 71.61(5) . .
C2 C3 C4 112.39(11) . .
C2 C3 C11 123.54(13) . .
C4 C3 C11 123.86(13) . .
C2 C3 Fe1 72.39(8) . .
C4 C3 Fe1 69.69(7) . .
C11 C3 Fe1 129.95(10) . .
C5 C4 C3 111.77(11) . .
C5 C4 C12 124.96(12) . .
C3 C4 C12 123.01(12) . .
C5 C4 Fe1 71.72(8) . .
C3 C4 Fe1 69.48(8) . .
C12 C4 Fe1 130.92(11) . .
C4 C5 C6 122.39(12) . .
C4 C5 P1 113.08(9) . .
C6 C5 P1 124.15(9) . .
C4 C5 Fe1 68.07(7) . .
C6 C5 Fe1 134.13(10) . .
P1 C5 Fe1 71.84(5) . .
O2 C6 C7 123.58(12) . .
O2 C6 C5 120.30(12) . .
C7 C6 C5 115.90(11) . .
C8 C7 C6 126.85(12) . .
C8 C7 P2 111.73(10) . .
C6 C7 P2 121.21(9) . .
C9 C8 C7 112.84(11) . .
C9 C8 C13 124.53(12) . .
C7 C8 C13 122.59(12) . .
C8 C9 C10 112.74(11) . 2_655
C8 C9 C14 124.72(12) . .
C10 C9 C14 122.51(12) 2_655 .
C9 C10 C1 126.69(11) 2_655 .
C9 C10 P2 111.61(9) 2_655 2_655
C1 C10 P2 121.70(9) . 2_655
C3 C11 H11A 109.5 . .
C3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C4 C12 H12A 109.5 . .
C4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C19 107.47(12) . .
C16 C15 C20 126.47(13) . .
C19 C15 C20 125.91(14) . .
C16 C15 Fe1 69.22(8) . .
C19 C15 Fe1 69.05(8) . .
C20 C15 Fe1 130.48(11) . .
C15 C16 C17 108.35(12) . .
C15 C16 C21 125.59(12) . .
C17 C16 C21 125.99(13) . .
C15 C16 Fe1 70.53(8) . .
C17 C16 Fe1 69.14(8) . .
C21 C16 Fe1 128.34(11) . .
C18 C17 C16 107.75(13) . .
C18 C17 C22 125.14(13) . .
C16 C17 C22 127.09(13) . .
C18 C17 Fe1 69.50(8) . .
C16 C17 Fe1 70.16(8) . .
C22 C17 Fe1 127.24(11) . .
C19 C18 C17 108.01(12) . .
C19 C18 C23 126.05(14) . .
C17 C18 C23 125.88(15) . .
C19 C18 Fe1 70.24(8) . .
C17 C18 Fe1 69.77(8) . .
C23 C18 Fe1 127.86(11) . .
C18 C19 C15 108.42(13) . .
C18 C19 C24 126.00(14) . .
C15 C19 C24 125.50(15) . .
C18 C19 Fe1 69.18(8) . .
C15 C19 Fe1 70.59(8) . .
C24 C19 Fe1 128.45(12) . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C16 C21 H21A 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C16 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O5 K1 O3 120.65(3) . .
O5 K1 O4 61.49(3) . .
O3 K1 O4 59.82(3) . .
O5 K1 O6 60.04(3) . .
O3 K1 O6 176.96(3) . .
O4 K1 O6 120.28(3) . .
O5 K1 O7 119.10(3) . .
O3 K1 O7 118.77(3) . .
O4 K1 O7 175.82(3) . .
O6 K1 O7 61.37(3) . .
O5 K1 O8 177.89(3) . .
O3 K1 O8 60.54(3) . .
O4 K1 O8 119.36(3) . .
O6 K1 O8 118.67(3) . .
O7 K1 O8 60.21(3) . .
O5 K1 N2 95.19(4) . .
O3 K1 N2 77.23(4) . .
O4 K1 N2 90.33(4) . .
O6 K1 N2 105.75(4) . .
O7 K1 N2 85.50(4) . .
O8 K1 N2 86.77(4) . .
O5 K1 N1 82.26(4) . .
O3 K1 N1 104.75(4) . .
O4 K1 N1 89.16(5) . .
O6 K1 N1 72.29(4) . .
O7 K1 N1 95.02(5) . .
O8 K1 N1 95.77(4) . .
N2 K1 N1 177.32(5) . .
C25 O3 C36 112.14(12) . .
C25 O3 K1 116.69(8) . .
C36 O3 K1 113.31(9) . .
C26 O4 C27 111.68(11) . .
C26 O4 K1 115.00(8) . .
C27 O4 K1 111.74(8) . .
C28 O5 C29 112.55(11) . .
C28 O5 K1 114.85(8) . .
C29 O5 K1 114.90(8) . .
C31 O6 C30 112.38(11) . .
C31 O6 K1 114.14(8) . .
C30 O6 K1 116.99(9) . .
C33 O7 C32 111.79(12) . .
C33 O7 K1 115.49(9) . .
C32 O7 K1 112.58(8) . .
C34 O8 C35 111.96(11) . .
C34 O8 K1 112.26(9) . .
C35 O8 K1 113.73(9) . .
C37 N1 K1 122.20(13) . .
C39 N2 K1 119.29(13) . .
O3 C25 C26 108.67(12) . .
O3 C25 H25A 110.0 . .
C26 C25 H25A 110.0 . .
O3 C25 H25B 110.0 . .
C26 C25 H25B 110.0 . .
H25A C25 H25B 108.3 . .
O4 C26 C25 108.35(13) . .
O4 C26 H26A 110.0 . .
C25 C26 H26A 110.0 . .
O4 C26 H26B 110.0 . .
C25 C26 H26B 110.0 . .
H26A C26 H26B 108.4 . .
O4 C27 C28 109.05(12) . .
O4 C27 H27A 109.9 . .
C28 C27 H27A 109.9 . .
O4 C27 H27B 109.9 . .
C28 C27 H27B 109.9 . .
H27A C27 H27B 108.3 . .
O5 C28 C27 109.31(12) . .
O5 C28 H28A 109.8 . .
C27 C28 H28A 109.8 . .
O5 C28 H28B 109.8 . .
C27 C28 H28B 109.8 . .
H28A C28 H28B 108.3 . .
O5 C29 C30 108.80(12) . .
O5 C29 H29A 109.9 . .
C30 C29 H29A 109.9 . .
O5 C29 H29B 109.9 . .
C30 C29 H29B 109.9 . .
H29A C29 H29B 108.3 . .
O6 C30 C29 109.27(12) . .
O6 C30 H30A 109.8 . .
C29 C30 H30A 109.8 . .
O6 C30 H30B 109.8 . .
C29 C30 H30B 109.8 . .
H30A C30 H30B 108.3 . .
O6 C31 C32 108.99(12) . .
O6 C31 H31A 109.9 . .
C32 C31 H31A 109.9 . .
O6 C31 H31B 109.9 . .
C32 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
O7 C32 C31 110.12(13) . .
O7 C32 H32A 109.6 . .
C31 C32 H32A 109.6 . .
O7 C32 H32B 109.6 . .
C31 C32 H32B 109.6 . .
H32A C32 H32B 108.2 . .
O7 C33 C34 109.43(13) . .
O7 C33 H33A 109.8 . .
C34 C33 H33A 109.8 . .
O7 C33 H33B 109.8 . .
C34 C33 H33B 109.8 . .
H33A C33 H33B 108.2 . .
O8 C34 C33 108.51(12) . .
O8 C34 H34A 110.0 . .
C33 C34 H34A 110.0 . .
O8 C34 H34B 110.0 . .
C33 C34 H34B 110.0 . .
H34A C34 H34B 108.4 . .
O8 C35 C36 108.62(12) . .
O8 C35 H35A 110.0 . .
C36 C35 H35A 110.0 . .
O8 C35 H35B 110.0 . .
C36 C35 H35B 110.0 . .
H35A C35 H35B 108.3 . .
O3 C36 C35 108.76(13) . .
O3 C36 H36A 109.9 . .
C35 C36 H36A 109.9 . .
O3 C36 H36B 109.9 . .
C35 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
N1 C37 C38 179.51(18) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N2 C39 C40 178.2(2) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N3 C41 C42 179.2(3) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C18 2.0493(14) .
Fe1 C3 2.0522(13) .
Fe1 C17 2.0528(14) .
Fe1 C4 2.0549(14) .
Fe1 C19 2.0634(15) .
Fe1 C16 2.0664(13) .
Fe1 C15 2.0838(14) .
Fe1 C5 2.1034(13) .
Fe1 C2 2.1158(13) .
Fe1 P1 2.2928(4) .
P1 C2 1.7745(13) .
P1 C5 1.7793(13) .
P2 C7 1.7518(13) .
P2 C10 1.7521(13) 2_655
O1 C1 1.2396(16) .
O2 C6 1.2395(16) .
C1 C10 1.4575(19) .
C1 C2 1.5071(18) .
C2 C3 1.4274(18) .
C3 C4 1.4327(19) .
C3 C11 1.5066(18) .
C4 C5 1.4304(18) .
C4 C12 1.5104(19) .
C5 C6 1.5130(18) .
C6 C7 1.4604(18) .
C7 C8 1.4352(17) .
C8 C9 1.3872(19) .
C8 C13 1.5170(19) .
C9 C10 1.4391(17) 2_655
C9 C14 1.5098(18) .
C10 C9 1.4391(17) 2_655
C10 P2 1.7521(13) 2_655
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.428(2) .
C15 C19 1.4306(19) .
C15 C20 1.500(2) .
C16 C17 1.4324(19) .
C16 C21 1.5026(18) .
C17 C18 1.428(2) .
C17 C22 1.500(2) .
C18 C19 1.426(2) .
C18 C23 1.501(2) .
C19 C24 1.507(2) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
K1 O5 2.7798(10) .
K1 O3 2.7909(11) .
K1 O4 2.7926(11) .
K1 O6 2.7934(10) .
K1 O7 2.8058(11) .
K1 O8 2.8443(11) .
K1 N2 2.8803(16) .
K1 N1 2.9366(15) .
O3 C25 1.4181(18) .
O3 C36 1.4233(19) .
O4 C26 1.4249(18) .
O4 C27 1.4265(17) .
O5 C28 1.4258(18) .
O5 C29 1.4259(17) .
O6 C31 1.4188(18) .
O6 C30 1.4264(18) .
O7 C33 1.4223(19) .
O7 C32 1.4300(17) .
O8 C34 1.4203(19) .
O8 C35 1.4290(18) .
N1 C37 1.134(2) .
N2 C39 1.133(2) .
C25 C26 1.495(2) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.500(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.492(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.497(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.492(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.495(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.446(2) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.466(3) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
N3 C41 1.120(3) .
C41 C42 1.433(4) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
