#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:11:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178772 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/26/4102664.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_4102664
loop_
_publ_author_name
'W. Chadwick Ellis'
'Camly T. Tran'
'Riddhi Roy'
'Marte Rusten'
'Andreas Fischer'
'Alexander D. Ryabov'
'Bruce Blumberg'
'Terrence J. Collins'
_publ_contact_author_address
;
Department of Chemistry
Carnegie Mellon University
4400 Fifth Avenue
Pittsburgh
PA 15213
USA
;
_publ_contact_author_name        'Terrence J. Collins'
_publ_section_title
;
 Designing Green Oxidation Catalysts for Purifying Environmental Waters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9774
_journal_page_last               9781
_journal_paper_doi               10.1021/ja102524v
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C55 H42 Cl4 Fe N5 O6 P2'
_chemical_formula_sum            'C55 H42 Cl4 Fe N5 O6 P2'
_chemical_formula_weight         1128.577
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2010-03-17 # Formatted by publCIF
;
_cell_angle_alpha                116.991(8)
_cell_angle_beta                 99.824(9)
_cell_angle_gamma                94.007(9)
_cell_formula_units_Z            2
_cell_length_a                   10.7084(9)
_cell_length_b                   16.545(2)
_cell_length_c                   16.912(2)
_cell_measurement_reflns_used    139
_cell_measurement_temperature    299
_cell_measurement_theta_max      20.9
_cell_measurement_theta_min      4.8
_cell_volume                     2593.5(5)
_computing_cell_refinement       Dirax
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      299
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruyker-Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55025
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         4.5
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         11780
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0382P)²+2.2043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                7777
_reflns_number_total             11780
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja102524v_si_001.cif
_cod_data_source_block           I
_cod_database_code               4102664
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 0.72208(3) 0.87377(3) 0.38845(2) 0.03344(10) Uani 1 1 d .
P2 P 0.94298(7) 1.30648(5) 1.31254(5) 0.03673(16) Uani 1 1 d .
C1 C 0.6683(3) 1.4682(2) 1.2766(2) 0.0556(8) Uani 1 1 d .
C2 C 0.5599(4) 1.4762(3) 1.2245(3) 0.0933(15) Uani 1 1 d .
C3 C 0.4880(6) 1.5425(5) 1.2665(5) 0.124(2) Uani 1 1 d .
C4 C 0.5210(6) 1.5985(3) 1.3580(6) 0.124(3) Uani 1 1 d .
C5 C 0.6245(5) 1.5897(3) 1.4090(4) 0.1089(19) Uani 1 1 d .
C6 C 0.6993(4) 1.5236(2) 1.3691(3) 0.0726(11) Uani 1 1 d .
C7 C 0.8713(3) 1.4547(2) 1.1824(2) 0.0487(7) Uani 1 1 d .
C8 C 0.9851(4) 1.4299(3) 1.1620(3) 0.0775(11) Uani 1 1 d .
C9 C 1.0589(4) 1.4755(3) 1.1312(3) 0.0867(13) Uani 1 1 d .
C10 C 1.0216(4) 1.5477(3) 1.1224(3) 0.0783(11) Uani 1 1 d .
C11 C 0.9107(5) 1.5754(3) 1.1439(4) 0.1020(16) Uani 1 1 d .
C12 C 0.8356(4) 1.5296(3) 1.1749(3) 0.0845(13) Uani 1 1 d .
C13 C 0.6799(3) 1.2919(2) 1.12685(19) 0.0431(6) Uani 1 1 d .
C14 C 0.6870(3) 1.2669(2) 1.0381(2) 0.0557(8) Uani 1 1 d .
C15 C 0.6179(4) 1.1839(3) 0.9687(2) 0.0707(10) Uani 1 1 d .
C16 C 0.5414(4) 1.1283(3) 0.9864(3) 0.0732(10) Uani 1 1 d .
C17 C 0.5313(4) 1.1534(3) 1.0743(3) 0.0713(10) Uani 1 1 d .
C18 C 0.6009(3) 1.2346(2) 1.1439(2) 0.0576(8) Uani 1 1 d .
C19 C 0.9247(3) 1.31183(17) 1.41789(17) 0.0394(6) Uani 1 1 d .
C20 C 1.0274(3) 1.3120(2) 1.4798(2) 0.0528(7) Uani 1 1 d .
C21 C 1.0089(4) 1.3146(2) 1.5603(2) 0.0680(10) Uani 1 1 d .
C22 C 0.8889(5) 1.3142(2) 1.5767(3) 0.0749(12) Uani 1 1 d .
C23 C 0.7868(4) 1.3124(2) 1.5150(3) 0.0738(11) Uani 1 1 d .
C24 C 0.8040(3) 1.3133(2) 1.4367(2) 0.0572(8) Uani 1 1 d .
C25 C 1.1101(3) 1.34125(19) 1.32506(19) 0.0435(6) Uani 1 1 d .
C26 C 1.1887(3) 1.2784(2) 1.2883(3) 0.0616(9) Uani 1 1 d .
C27 C 1.3171(4) 1.3067(3) 1.3002(3) 0.0808(12) Uani 1 1 d .
C28 C 1.3689(4) 1.3976(3) 1.3511(4) 0.1017(16) Uani 1 1 d .
C29 C 1.2925(4) 1.4608(3) 1.3888(4) 0.120(2) Uani 1 1 d .
C30 C 1.1637(4) 1.4332(2) 1.3761(3) 0.0810(12) Uani 1 1 d .
C31 C 0.9001(3) 1.18808(17) 1.22662(18) 0.0397(6) Uani 1 1 d .
C32 C 0.9105(3) 1.1644(2) 1.1384(2) 0.0543(8) Uani 1 1 d .
C33 C 0.8767(4) 1.0743(2) 1.0712(2) 0.0696(10) Uani 1 1 d .
C34 C 0.8336(4) 1.0071(2) 1.0909(3) 0.0753(11) Uani 1 1 d .
C35 C 0.8241(4) 1.0292(2) 1.1775(3) 0.0666(9) Uani 1 1 d .
C36 C 0.8578(3) 1.11989(19) 1.2463(2) 0.0496(7) Uani 1 1 d .
C37 C 0.6213(2) 0.86606(17) 0.52549(17) 0.0351(5) Uani 1 1 d .
C38 C 0.5424(3) 0.86617(18) 0.58229(18) 0.0404(6) Uani 1 1 d .
C39 C 0.5941(3) 0.89336(19) 0.67249(19) 0.0438(7) Uani 1 1 d .
C40 C 0.7243(3) 0.92031(18) 0.70788(17) 0.0425(6) Uani 1 1 d .
C41 C 0.8070(3) 0.91841(18) 0.65253(18) 0.0402(6) Uani 1 1 d .
C42 C 0.7558(2) 0.89157(17) 0.56185(17) 0.0342(5) Uani 1 1 d .
C43 C 0.9522(2) 0.89961(17) 0.50488(18) 0.0355(6) Uani 1 1 d .
C44 C 0.9840(2) 0.88085(17) 0.41286(18) 0.0359(6) Uani 1 1 d .
C45 C 0.8622(2) 0.83019(17) 0.25561(17) 0.0352(6) Uani 1 1 d .
C46 C 0.9601(3) 0.82793(18) 0.21138(18) 0.0395(6) Uani 1 1 d .
C47 C 0.9300(3) 0.79631(19) 0.11837(19) 0.0423(6) Uani 1 1 d .
C48 C 0.8038(3) 0.76749(19) 0.07034(18) 0.0428(6) Uani 1 1 d .
C49 C 0.7048(3) 0.76920(18) 0.11372(18) 0.0406(6) Uani 1 1 d .
C50 C 0.7327(2) 0.80087(17) 0.20695(17) 0.0348(5) Uani 1 1 d .
C51 C 0.5200(2) 0.76712(17) 0.22787(18) 0.0365(6) Uani 1 1 d .
C52 C 0.4234(2) 0.80145(18) 0.28918(18) 0.0357(6) Uani 1 1 d .
C53 C 0.4610(2) 0.8103(2) 0.3845(2) 0.0465(7) Uani 1 1 d .
C54 C 0.4070(3) 0.89789(19) 0.3025(2) 0.0468(7) Uani 1 1 d .
C55 C 0.2939(3) 0.7374(2) 0.2402(2) 0.0524(7) Uani 1 1 d .
Cl1 Cl 0.48828(9) 0.89726(6) 0.74083(6) 0.0674(2) Uani 1 1 d .
Cl2 Cl 0.78801(9) 0.95929(6) 0.82292(5) 0.0643(2) Uani 1 1 d .
Cl3 Cl 1.05436(8) 0.79348(7) 0.06397(6) 0.0655(2) Uani 1 1 d .
Cl4 Cl 0.76431(9) 0.72989(7) -0.04648(5) 0.0671(2) Uani 1 1 d .
N1 N 0.8595(2) 1.37325(16) 1.29446(16) 0.0489(6) Uani 1 1 d .
N2 N 0.82364(19) 0.88773(15) 0.49685(14) 0.0358(5) Uani 1 1 d .
N3 N 0.87518(19) 0.86033(15) 0.34895(14) 0.0359(5) Uani 1 1 d .
N4 N 0.64246(19) 0.81265(14) 0.26256(14) 0.0356(5) Uani 1 1 d .
N5 N 0.58340(19) 0.84671(14) 0.43320(14) 0.0348(5) Uani 1 1 d .
O1 O 1.03651(17) 0.92001(13) 0.57281(12) 0.0428(4) Uani 1 1 d .
O2 O 1.09447(17) 0.88388(14) 0.40398(13) 0.0458(5) Uani 1 1 d .
O3 O 0.4811(2) 0.70471(15) 0.14997(15) 0.0620(6) Uani 1 1 d .
O4 O 0.3779(2) 0.7858(3) 0.4130(2) 0.1202(14) Uani 1 1 d .
O5 O 0.72345(17) 1.01357(13) 0.42539(13) 0.0423(4) Uani 1 1 d D
O6 O 0.3145(12) 0.5347(8) 0.0559(8) 0.177(4) Uani 0.40 1 d P
O7 O 0.4099(14) 0.4851(9) 0.0124(10) 0.177(4) Uani 0.35 1 d P
O8 O 0.5183(19) 0.5333(12) 0.0443(13) 0.177(4) Uani 0.25 1 d P
P1 P 0.77571(7) 1.39389(5) 1.22268(5) 0.04242(17) Uani 1 1 d .
H2 H 0.5360 1.4371 1.1620 0.112 Uiso 1 1 d R
H3 H 0.4161 1.5489 1.2317 0.149 Uiso 1 1 d R
H4 H 0.4718 1.6433 1.3850 0.149 Uiso 1 1 d R
H5 H 0.6459 1.6284 1.4716 0.131 Uiso 1 1 d R
H6 H 0.7694 1.5166 1.4049 0.087 Uiso 1 1 d R
H8 H 1.0131 1.3810 1.1690 0.093 Uiso 1 1 d R
H9 H 1.1357 1.4569 1.1168 0.104 Uiso 1 1 d R
H10 H 1.0717 1.5780 1.1009 0.094 Uiso 1 1 d R
H11 H 0.8852 1.6255 1.1384 0.122 Uiso 1 1 d R
H12 H 0.7605 1.5500 1.1912 0.101 Uiso 1 1 d R
H14 H 0.7376 1.3054 1.0252 0.067 Uiso 1 1 d R
H15 H 0.6242 1.1660 0.9090 0.085 Uiso 1 1 d R
H16 H 0.4952 1.0728 0.9388 0.088 Uiso 1 1 d R
H17 H 0.4777 1.1155 1.0861 0.086 Uiso 1 1 d R
H18 H 0.5952 1.2516 1.2035 0.069 Uiso 1 1 d R
H20 H 1.1090 1.3107 1.4678 0.063 Uiso 1 1 d R
H21 H 1.0783 1.3162 1.6027 0.082 Uiso 1 1 d R
H22 H 0.8764 1.3155 1.6303 0.090 Uiso 1 1 d R
H23 H 0.7048 1.3103 1.5260 0.089 Uiso 1 1 d R
H24 H 0.7345 1.3150 1.3964 0.069 Uiso 1 1 d R
H26 H 1.1545 1.2161 1.2550 0.074 Uiso 1 1 calc R
H27 H 1.3689 1.2638 1.2735 0.097 Uiso 1 1 calc R
H28 H 1.4564 1.4166 1.3601 0.122 Uiso 1 1 calc R
H29 H 1.3279 1.5229 1.4233 0.144 Uiso 1 1 calc R
H30 H 1.1122 1.4767 1.4019 0.097 Uiso 1 1 calc R
H32 H 0.9404 1.2095 1.1246 0.065 Uiso 1 1 d R
H33 H 0.8832 1.0588 1.0121 0.084 Uiso 1 1 d R
H34 H 0.8105 0.9463 1.0451 0.090 Uiso 1 1 d R
H35 H 0.7949 0.9834 1.1906 0.080 Uiso 1 1 d R
H36 H 0.8519 1.1345 1.3054 0.060 Uiso 1 1 d R
H38 H 0.4541 0.8478 0.5594 0.049 Uiso 1 1 d R
H41 H 0.8954 0.9349 0.6760 0.048 Uiso 1 1 d R
H46 H 1.0453 0.8475 0.2439 0.047 Uiso 1 1 d R
H49 H 0.6200 0.7492 0.0805 0.049 Uiso 1 1 d R
H54A H 0.3467 0.9212 0.3400 0.056 Uiso 1 1 d R
H54B H 0.3756 0.8946 0.2442 0.056 Uiso 1 1 d R
H54C H 0.4884 0.9382 0.3314 0.056 Uiso 1 1 d R
H55A H 0.3036 0.6764 0.2297 0.063 Uiso 1 1 d R
H55B H 0.2641 0.7366 0.1829 0.063 Uiso 1 1 d R
H55C H 0.2326 0.7592 0.2773 0.063 Uiso 1 1 d R
H5A H 0.795(2) 1.035(2) 0.424(2) 0.063 Uiso 1 1 d D
H5B H 0.714(3) 1.042(2) 0.4756(14) 0.063 Uiso 1 1 d D
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'
Cl Cl 0.1484 0.1585 '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'
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_
_diffrn_radiation_wavelength
0.71073
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
N3 Fe1 N2 84.02(9) . .
N3 Fe1 N5 157.35(9) . .
N2 Fe1 N5 84.41(9) . .
N3 Fe1 N4 84.66(9) . .
N2 Fe1 N4 156.43(9) . .
N5 Fe1 N4 98.65(9) . .
N3 Fe1 O5 98.53(9) . .
N2 Fe1 O5 98.65(9) . .
N5 Fe1 O5 102.42(8) . .
N4 Fe1 O5 103.43(8) . .
N1 P2 C25 111.58(14) . .
N1 P2 C19 108.07(13) . .
C25 P2 C19 107.02(13) . .
N1 P2 C31 114.87(13) . .
C25 P2 C31 107.51(13) . .
C19 P2 C31 107.45(12) . .
C6 C1 C2 119.7(3) . .
C6 C1 P1 119.9(3) . .
C2 C1 P1 120.2(3) . .
C3 C2 C1 119.1(5) . .
C4 C3 C2 120.8(6) . .
C5 C4 C3 120.3(5) . .
C4 C5 C6 120.6(5) . .
C1 C6 C5 119.5(5) . .
C8 C7 C12 117.8(3) . .
C8 C7 P1 120.5(2) . .
C12 C7 P1 121.7(3) . .
C7 C8 C9 121.2(4) . .
C10 C9 C8 120.4(4) . .
C9 C10 C11 119.9(4) . .
C10 C11 C12 120.0(4) . .
C7 C12 C11 120.6(4) . .
C14 C13 C18 119.3(3) . .
C14 C13 P1 122.6(2) . .
C18 C13 P1 118.1(2) . .
C15 C14 C13 119.2(3) . .
C16 C15 C14 120.8(3) . .
C15 C16 C17 120.5(4) . .
C18 C17 C16 119.3(3) . .
C17 C18 C13 120.8(3) . .
C20 C19 C24 119.2(3) . .
C20 C19 P2 121.7(2) . .
C24 C19 P2 119.1(2) . .
C19 C20 C21 120.0(3) . .
C22 C21 C20 119.8(4) . .
C21 C22 C23 120.3(3) . .
C22 C23 C24 120.7(4) . .
C23 C24 C19 119.9(3) . .
C26 C25 C30 118.6(3) . .
C26 C25 P2 121.8(2) . .
C30 C25 P2 119.6(2) . .
C27 C26 C25 120.7(3) . .
C28 C27 C26 120.0(3) . .
C27 C28 C29 120.0(4) . .
C28 C29 C30 120.2(4) . .
C29 C30 C25 120.4(3) . .
C36 C31 C32 119.2(3) . .
C36 C31 P2 121.6(2) . .
C32 C31 P2 119.1(2) . .
C33 C32 C31 120.2(3) . .
C34 C33 C32 120.4(3) . .
C35 C34 C33 120.0(3) . .
C34 C35 C36 120.4(3) . .
C31 C36 C35 119.8(3) . .
C38 C37 C42 118.4(2) . .
C38 C37 N5 127.4(2) . .
C42 C37 N5 114.1(2) . .
C39 C38 C37 120.2(3) . .
C40 C39 C38 121.0(2) . .
C40 C39 Cl1 121.4(2) . .
C38 C39 Cl1 117.5(2) . .
C39 C40 C41 120.5(2) . .
C39 C40 Cl2 120.7(2) . .
C41 C40 Cl2 118.8(2) . .
C42 C41 C40 118.8(3) . .
C41 C42 N2 126.8(2) . .
C41 C42 C37 121.0(2) . .
N2 C42 C37 112.3(2) . .
O1 C43 N2 127.4(2) . .
O1 C43 C44 121.9(2) . .
N2 C43 C44 110.7(2) . .
O2 C44 N3 127.9(2) . .
O2 C44 C43 121.5(2) . .
N3 C44 C43 110.6(2) . .
C46 C45 N3 126.8(2) . .
C46 C45 C50 120.8(2) . .
N3 C45 C50 112.5(2) . .
C47 C46 C45 119.2(3) . .
C48 C47 C46 120.4(2) . .
C48 C47 Cl3 121.1(2) . .
C46 C47 Cl3 118.5(2) . .
C47 C48 C49 121.0(2) . .
C47 C48 Cl4 120.8(2) . .
C49 C48 Cl4 118.2(2) . .
C48 C49 C50 119.6(2) . .
C49 C50 C45 119.0(2) . .
C49 C50 N4 126.7(2) . .
C45 C50 N4 114.2(2) . .
O3 C51 N4 123.8(2) . .
O3 C51 C52 119.0(2) . .
N4 C51 C52 117.1(2) . .
C53 C52 C55 108.3(2) . .
C53 C52 C54 106.5(2) . .
C55 C52 C54 108.7(2) . .
C53 C52 C51 116.8(2) . .
C55 C52 C51 108.9(2) . .
C54 C52 C51 107.3(2) . .
O4 C53 N5 123.4(3) . .
O4 C53 C52 117.6(2) . .
N5 C53 C52 118.9(2) . .
P1 N1 P2 147.32(17) . .
C43 N2 C42 128.6(2) . .
C43 N2 Fe1 116.32(17) . .
C42 N2 Fe1 114.91(16) . .
C44 N3 C45 128.1(2) . .
C44 N3 Fe1 116.80(17) . .
C45 N3 Fe1 115.10(16) . .
C51 N4 C50 122.1(2) . .
C51 N4 Fe1 124.01(17) . .
C50 N4 Fe1 112.37(16) . .
C53 N5 C37 121.8(2) . .
C53 N5 Fe1 125.58(17) . .
C37 N5 Fe1 112.59(16) . .
O8 O7 O8 65.6(16) . 2_665
O8 O7 O6 111.7(15) . .
O8 O7 O6 151(2) 2_665 .
O7 O8 O7 114.4(16) . 2_665
O7 O8 O8 58.3(13) . 2_665
O7 O8 O8 56.0(14) 2_665 2_665
N1 P1 C1 108.47(15) . .
N1 P1 C13 112.85(13) . .
C1 P1 C13 107.66(15) . .
N1 P1 C7 112.12(15) . .
C1 P1 C7 106.17(14) . .
C13 P1 C7 109.25(14) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.3 . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.5 . .
C5 C4 H4 120.2 . .
C3 C4 H4 119.5 . .
C4 C5 H5 119.4 . .
C6 C5 H5 120.0 . .
C1 C6 H6 120.2 . .
C5 C6 H6 120.3 . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.3 . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.9 . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.0 . .
C10 C11 H11 120.1 . .
C12 C11 H11 119.9 . .
C7 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.5 . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.9 . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.2 . .
C17 C18 H18 119.6 . .
C13 C18 H18 119.6 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.1 . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.8 . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.7 . .
C23 C24 H24 120.1 . .
C19 C24 H24 120.0 . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C29 C30 H30 119.8 . .
C25 C30 H30 119.8 . .
C33 C32 H32 119.9 . .
C31 C32 H32 120.0 . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.9 . .
C35 C34 H34 119.9 . .
C33 C34 H34 120.0 . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.9 . .
C31 C36 H36 120.2 . .
C35 C36 H36 120.0 . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C42 C41 H41 120.6 . .
C40 C41 H41 120.6 . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
C48 C49 H49 120.2 . .
C50 C49 H49 120.1 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.4 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 C55 H55A 109.5 . .
C52 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C52 C55 H55C 109.4 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
Fe1 O5 H5A 108(2) . .
Fe1 O5 H5B 112(2) . .
H5A O5 H5B 107(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.864(2) .
Fe1 N2 1.870(2) .
Fe1 N5 1.891(2) .
Fe1 N4 1.894(2) .
Fe1 O5 2.102(2) .
P2 N1 1.570(2) .
P2 C25 1.787(3) .
P2 C19 1.789(3) .
P2 C31 1.795(3) .
C1 C6 1.369(5) .
C1 C2 1.386(5) .
C1 P1 1.790(3) .
C2 C3 1.378(6) .
C3 C4 1.357(9) .
C4 C5 1.343(8) .
C5 C6 1.389(6) .
C7 C8 1.363(4) .
C7 C12 1.374(4) .
C7 P1 1.800(3) .
C8 C9 1.371(5) .
C9 C10 1.348(6) .
C10 C11 1.350(6) .
C11 C12 1.384(5) .
C13 C14 1.382(4) .
C13 C18 1.385(4) .
C13 P1 1.798(3) .
C14 C15 1.381(5) .
C15 C16 1.357(5) .
C16 C17 1.375(5) .
C17 C18 1.369(5) .
C19 C20 1.381(4) .
C19 C24 1.382(4) .
C20 C21 1.391(4) .
C21 C22 1.360(5) .
C22 C23 1.365(6) .
C23 C24 1.374(5) .
C25 C26 1.375(4) .
C25 C30 1.381(4) .
C26 C27 1.371(5) .
C27 C28 1.362(6) .
C28 C29 1.365(6) .
C29 C30 1.370(5) .
C31 C36 1.382(4) .
C31 C32 1.388(4) .
C32 C33 1.374(4) .
C33 C34 1.371(5) .
C34 C35 1.364(5) .
C35 C36 1.390(4) .
C37 C38 1.383(3) .
C37 C42 1.416(4) .
C37 N5 1.420(3) .
C38 C39 1.375(4) .
C39 C40 1.374(4) .
C39 Cl1 1.736(3) .
C40 C41 1.386(4) .
C40 Cl2 1.736(3) .
C41 C42 1.382(4) .
C42 N2 1.399(3) .
C43 O1 1.225(3) .
C43 N2 1.351(3) .
C43 C44 1.547(4) .
C44 O2 1.218(3) .
C44 N3 1.350(3) .
C45 C46 1.382(3) .
C45 N3 1.400(3) .
C45 C50 1.410(4) .
C46 C47 1.381(4) .
C47 C48 1.378(4) .
C47 Cl3 1.735(3) .
C48 C49 1.383(4) .
C48 Cl4 1.741(3) .
C49 C50 1.385(4) .
C50 N4 1.424(3) .
C51 O3 1.222(3) .
C51 N4 1.352(3) .
C51 C52 1.543(3) .
C52 C53 1.528(4) .
C52 C55 1.529(4) .
C52 C54 1.535(4) .
C53 O4 1.209(3) .
C53 N5 1.353(3) .
N1 P1 1.563(2) .
O6 O7 1.444(17) .
O7 O8 1.241(19) .
O7 O8 1.274(19) 2_665
O8 O7 1.274(19) 2_665
O8 O8 1.36(3) 2_665
C2 H2 0.9300 .
C3 H3 0.9299 .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6 0.9301 .
C8 H8 0.9300 .
C9 H9 0.9301 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9301 .
C14 H14 0.9300 .
C15 H15 0.9301 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9298 .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 H23 0.9299 .
C24 H24 0.9300 .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C32 H32 0.9300 .
C33 H33 0.9301 .
C34 H34 0.9299 .
C35 H35 0.9300 .
C36 H36 0.9300 .
C38 H38 0.9300 .
C41 H41 0.9299 .
C46 H46 0.9301 .
C49 H49 0.9300 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9599 .
C55 H55B 0.9601 .
C55 H55C 0.9599 .
O5 H5A 0.827(17) .
O5 H5B 0.791(17) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O1 0.827(17) 1.888(17) 2.714(3) 176(3) 2_776
O5 H5B O2 0.791(17) 2.41(3) 2.860(3) 117(3) 2_776
