#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:19:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179371 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/68/4326893.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_4326893
loop_
_publ_author_name
'Caroline T. Saouma'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Jonas C. Peters'
_publ_section_title
;
 A Five-Coordinate Phosphino/Acetate Iron(II) Scaffold That Binds N2,
 N2H2, N2H4, and NH3 in the Sixth Site
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11285
_journal_page_last               11287
_journal_paper_doi               10.1021/ic2016066
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C118 H210 B2 Fe2 N2 O7 P6'
_chemical_formula_weight         2088.02
_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                114.5230(10)
_cell_angle_beta                 107.3310(10)
_cell_angle_gamma                91.1740(10)
_cell_formula_units_Z            1
_cell_length_a                   14.1982(3)
_cell_length_b                   15.5521(3)
_cell_length_c                   15.6310(3)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.53
_cell_measurement_theta_min      3.17
_cell_volume                     2956.03(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47273
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    3.132
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.3529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         9717
_refine_ls_number_restraints     1253
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0884P)²+2.5759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                7804
_reflns_number_total             9717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2016066_si_002_1.cif
_cod_data_source_block           Fe2(mu-N2)
_cod_original_cell_volume        2956.03(10)
_cod_database_code               4326893
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37838(4) 0.36155(3) 0.36776(3) 0.01807(14) Uani 1 1 d U A .
N1 N 0.4741(2) 0.46711(18) 0.46866(18) 0.0191(6) Uani 1 1 d U . .
O1 O 0.28136(17) 0.41394(16) 0.44676(16) 0.0235(5) Uani 1 1 d U . .
C52 C 0.2540(3) 0.4633(2) 0.4000(2) 0.0233(7) Uani 1 1 d U . .
C53 C 0.1743(3) 0.5245(3) 0.4181(3) 0.0312(8) Uani 1 1 d U . .
H53A H 0.1267 0.4942 0.4358 0.047 Uiso 1 1 calc R . .
H53B H 0.1388 0.5308 0.3573 0.047 Uiso 1 1 calc R . .
H53C H 0.2054 0.5880 0.4729 0.047 Uiso 1 1 calc R . .
O2 O 0.29481(17) 0.45992(16) 0.33635(16) 0.0246(5) Uani 1 1 d U . .
B1 B 0.4153(3) 0.1247(3) 0.2233(3) 0.0215(8) Uani 1 1 d DU . .
C1 C 0.4284(3) 0.0140(2) 0.1579(2) 0.0231(7) Uani 1 1 d DU . .
C2 C 0.3679(3) -0.0636(2) 0.1498(3) 0.0270(8) Uani 1 1 d DU . .
H2 H 0.3206 -0.0503 0.1838 0.032 Uiso 1 1 calc R . .
C3 C 0.3740(3) -0.1587(3) 0.0945(3) 0.0318(8) Uani 1 1 d DU . .
H3 H 0.3311 -0.2089 0.0907 0.038 Uiso 1 1 calc R . .
C4 C 0.4433(3) -0.1798(3) 0.0450(3) 0.0306(8) Uani 1 1 d DU . .
H4 H 0.4476 -0.2445 0.0062 0.037 Uiso 1 1 calc R . .
C5 C 0.5058(3) -0.1056(3) 0.0527(2) 0.0287(8) Uani 1 1 d DU . .
H5 H 0.5545 -0.1193 0.0204 0.034 Uiso 1 1 calc R . .
C6 C 0.4975(3) -0.0108(2) 0.1076(2) 0.0252(7) Uani 1 1 d DU . .
H6 H 0.5406 0.0390 0.1109 0.030 Uiso 1 1 calc R . .
C7 C 0.2988(2) 0.1358(2) 0.1706(2) 0.0224(7) Uani 1 1 d DU . .
H7A H 0.2536 0.0761 0.1497 0.027 Uiso 1 1 calc R . .
H7B H 0.2948 0.1430 0.1096 0.027 Uiso 1 1 calc R . .
P1 P 0.25405(6) 0.23670(6) 0.25070(6) 0.02020(19) Uani 1 1 d DU . .
C10 C 0.1595(2) 0.2757(2) 0.1704(2) 0.0233(7) Uani 1 1 d DU . .
H10A H 0.1375 0.3313 0.2156 0.028 Uiso 1 1 calc R . .
H10B H 0.1949 0.3003 0.1372 0.028 Uiso 1 1 calc R . .
C11 C 0.0642(3) 0.2083(3) 0.0886(2) 0.0295(8) Uani 1 1 d DU . .
H11 H 0.0311 0.1760 0.1182 0.035 Uiso 1 1 calc R . .
C12 C 0.0834(3) 0.1318(3) -0.0009(3) 0.0354(9) Uani 1 1 d DU . .
H12A H 0.1238 0.0888 0.0208 0.042 Uiso 1 1 calc R . .
H12B H 0.1232 0.1632 -0.0256 0.042 Uiso 1 1 calc R . .
C13 C -0.0121(3) 0.0717(3) -0.0867(3) 0.0426(10) Uani 1 1 d DU . .
H13A H 0.0058 0.0261 -0.1438 0.051 Uiso 1 1 calc R . .
H13B H -0.0484 0.0340 -0.0650 0.051 Uiso 1 1 calc R . .
C14 C -0.0796(3) 0.1342(3) -0.1198(3) 0.0408(10) Uani 1 1 d DU . .
H14A H -0.1427 0.0939 -0.1721 0.049 Uiso 1 1 calc R . .
H14B H -0.0464 0.1662 -0.1488 0.049 Uiso 1 1 calc R . .
C15 C -0.1027(3) 0.2095(3) -0.0317(3) 0.0472(11) Uani 1 1 d DU . .
H15A H -0.1427 0.1776 -0.0077 0.057 Uiso 1 1 calc R . .
H15B H -0.1429 0.2525 -0.0537 0.057 Uiso 1 1 calc R . .
C16 C -0.0065(3) 0.2686(3) 0.0535(3) 0.0383(9) Uani 1 1 d DU . .
H16A H 0.0289 0.3065 0.0313 0.046 Uiso 1 1 calc R . .
H16B H -0.0242 0.3143 0.1107 0.046 Uiso 1 1 calc R . .
C17 C 0.1794(3) 0.1732(2) 0.2933(2) 0.0247(7) Uani 1 1 d DU . .
H17A H 0.1228 0.1300 0.2335 0.030 Uiso 1 1 calc R . .
H17B H 0.2221 0.1316 0.3153 0.030 Uiso 1 1 calc R . .
C18 C 0.1349(2) 0.2268(2) 0.3760(2) 0.0235(7) Uani 1 1 d DU . .
H18 H 0.1876 0.2804 0.4321 0.028 Uiso 1 1 calc R . .
C19 C 0.0424(3) 0.2695(3) 0.3424(3) 0.0290(8) Uani 1 1 d DU . .
H19A H -0.0113 0.2175 0.2874 0.035 Uiso 1 1 calc R . .
H19B H 0.0596 0.3142 0.3171 0.035 Uiso 1 1 calc R . .
C20 C 0.0049(3) 0.3230(3) 0.4300(3) 0.0353(9) Uani 1 1 d DU . .
H20A H 0.0567 0.3781 0.4826 0.042 Uiso 1 1 calc R . .
H20B H -0.0560 0.3483 0.4067 0.042 Uiso 1 1 calc R . .
C21 C -0.0189(3) 0.2578(3) 0.4738(3) 0.0415(10) Uani 1 1 d DU . .
H21A H -0.0376 0.2958 0.5332 0.050 Uiso 1 1 calc R . .
H21B H -0.0769 0.2077 0.4240 0.050 Uiso 1 1 calc R . .
C22 C 0.0691(3) 0.2105(3) 0.5035(3) 0.0377(9) Uani 1 1 d DU . .
H22A H 0.0487 0.1640 0.5253 0.045 Uiso 1 1 calc R . .
H22B H 0.1239 0.2597 0.5604 0.045 Uiso 1 1 calc R . .
C23 C 0.1070(3) 0.1586(3) 0.4160(3) 0.0320(8) Uani 1 1 d DU . .
H23A H 0.0543 0.1053 0.3616 0.038 Uiso 1 1 calc R . .
H23B H 0.1663 0.1310 0.4382 0.038 Uiso 1 1 calc R . .
C8 C 0.4340(3) 0.1389(2) 0.3387(2) 0.0210(7) Uani 1 1 d DU . .
H8A H 0.4947 0.1125 0.3602 0.025 Uiso 1 1 calc R . .
H8B H 0.3766 0.1014 0.3385 0.025 Uiso 1 1 calc R . .
P2 P 0.44890(6) 0.26329(6) 0.42952(6) 0.01893(19) Uani 1 1 d DU . .
C24 C 0.5844(2) 0.3007(2) 0.4992(2) 0.0248(7) Uani 1 1 d DU . .
H24A H 0.6155 0.3176 0.4581 0.030 Uiso 1 1 calc R . .
H24B H 0.5933 0.3603 0.5606 0.030 Uiso 1 1 calc R . .
C25 C 0.6454(3) 0.2305(2) 0.5309(2) 0.0263(7) Uani 1 1 d DU . .
H25 H 0.5966 0.1775 0.5217 0.032 Uiso 1 1 calc R . .
C26 C 0.7111(3) 0.2795(3) 0.6412(3) 0.0356(9) Uani 1 1 d DU . .
H26A H 0.7585 0.3340 0.6528 0.043 Uiso 1 1 calc R . .
H26B H 0.6683 0.3054 0.6827 0.043 Uiso 1 1 calc R . .
C27 C 0.7696(3) 0.2106(4) 0.6730(3) 0.0501(11) Uani 1 1 d DU . .
H27A H 0.8120 0.2451 0.7441 0.060 Uiso 1 1 calc R . .
H27B H 0.7223 0.1584 0.6659 0.060 Uiso 1 1 calc R . .
C28 C 0.8349(3) 0.1680(3) 0.6100(3) 0.0510(11) Uani 1 1 d DU . .
H28A H 0.8691 0.1208 0.6294 0.061 Uiso 1 1 calc R . .
H28B H 0.8868 0.2194 0.6225 0.061 Uiso 1 1 calc R . .
C29 C 0.7728(3) 0.1190(3) 0.4991(3) 0.0432(10) Uani 1 1 d DU . .
H29A H 0.7281 0.0617 0.4852 0.052 Uiso 1 1 calc R . .
H29B H 0.8181 0.0974 0.4596 0.052 Uiso 1 1 calc R . .
C30 C 0.7098(3) 0.1856(3) 0.4661(3) 0.0303(8) Uani 1 1 d DU . .
H30A H 0.7548 0.2372 0.4694 0.036 Uiso 1 1 calc R . .
H30B H 0.6658 0.1487 0.3958 0.036 Uiso 1 1 calc R . .
C31 C 0.3956(3) 0.2719(2) 0.5260(2) 0.0227(7) Uani 1 1 d DU . .
H31A H 0.4007 0.3411 0.5687 0.027 Uiso 1 1 calc R . .
H31B H 0.3233 0.2459 0.4911 0.027 Uiso 1 1 calc R . .
C32 C 0.4341(3) 0.2257(2) 0.5969(2) 0.0249(7) Uani 1 1 d DU . .
H32 H 0.5077 0.2487 0.6309 0.030 Uiso 1 1 calc R . .
C33 C 0.3840(3) 0.2593(3) 0.6775(3) 0.0321(9) Uani 1 1 d DU . .
H33A H 0.3995 0.3301 0.7145 0.039 Uiso 1 1 calc R . .
H33B H 0.3105 0.2409 0.6448 0.039 Uiso 1 1 calc R . .
C34 C 0.4184(3) 0.2164(3) 0.7512(3) 0.0363(9) Uani 1 1 d DU . .
H34A H 0.4903 0.2413 0.7903 0.044 Uiso 1 1 calc R . .
H34B H 0.3806 0.2364 0.7984 0.044 Uiso 1 1 calc R . .
C35 C 0.4026(3) 0.1074(3) 0.6975(3) 0.0333(9) Uani 1 1 d DU . .
H35A H 0.4302 0.0819 0.7467 0.040 Uiso 1 1 calc R . .
H35B H 0.3301 0.0820 0.6651 0.040 Uiso 1 1 calc R . .
C36 C 0.4537(3) 0.0742(3) 0.6191(3) 0.0293(8) Uani 1 1 d DU . .
H36A H 0.4398 0.0033 0.5830 0.035 Uiso 1 1 calc R . .
H36B H 0.5269 0.0944 0.6523 0.035 Uiso 1 1 calc R . .
C37 C 0.4166(3) 0.1160(2) 0.5448(2) 0.0251(7) Uani 1 1 d DU . .
H37A H 0.3443 0.0918 0.5081 0.030 Uiso 1 1 calc R . .
H37B H 0.4521 0.0943 0.4956 0.030 Uiso 1 1 calc R . .
C9 C 0.4987(2) 0.2036(2) 0.2264(2) 0.0211(7) Uani 1 1 d DU A .
P3 P 0.46633(6) 0.32448(6) 0.26367(6) 0.01951(19) Uani 1 1 d DU . .
C38 C 0.5840(2) 0.4107(2) 0.3184(2) 0.0219(7) Uani 1 1 d DU A .
H38A H 0.5657 0.4756 0.3414 0.026 Uiso 1 1 calc R . .
H38B H 0.6245 0.4051 0.3789 0.026 Uiso 1 1 calc R . .
C39 C 0.6541(3) 0.4077(2) 0.2585(2) 0.0241(7) Uani 1 1 d DU . .
H39 H 0.6122 0.3977 0.1902 0.029 Uiso 1 1 calc R A .
C40 C 0.7175(3) 0.3283(2) 0.2479(3) 0.0336(9) Uani 1 1 d DU A .
H40A H 0.6729 0.2653 0.2083 0.040 Uiso 1 1 calc R . .
H40B H 0.7538 0.3332 0.3150 0.040 Uiso 1 1 calc R . .
C41 C 0.7932(3) 0.3332(3) 0.1972(3) 0.0431(10) Uani 1 1 d DU . .
H41A H 0.8357 0.2835 0.1969 0.052 Uiso 1 1 calc R A .
H41B H 0.7569 0.3193 0.1270 0.052 Uiso 1 1 calc R . .
C42 C 0.8597(3) 0.4312(3) 0.2499(3) 0.0391(9) Uani 1 1 d DU A .
H42A H 0.9023 0.4419 0.3175 0.047 Uiso 1 1 calc R . .
H42B H 0.9040 0.4329 0.2121 0.047 Uiso 1 1 calc R . .
C43 C 0.7971(3) 0.5100(3) 0.2583(3) 0.0342(9) Uani 1 1 d DU . .
H43A H 0.7601 0.5035 0.1907 0.041 Uiso 1 1 calc R A .
H43B H 0.8414 0.5731 0.2966 0.041 Uiso 1 1 calc R . .
C44 C 0.7229(3) 0.5052(2) 0.3104(3) 0.0294(8) Uani 1 1 d DU A .
H44A H 0.6814 0.5559 0.3124 0.035 Uiso 1 1 calc R . .
H44B H 0.7606 0.5183 0.3801 0.035 Uiso 1 1 calc R . .
C45 C 0.4079(13) 0.3188(9) 0.1378(7) 0.021(2) Uani 0.621(3) 1 d PDU A 1
H45A H 0.4614 0.3130 0.1080 0.025 Uiso 0.621(3) 1 calc PR A 1
H45B H 0.3598 0.2579 0.0970 0.025 Uiso 0.621(3) 1 calc PR A 1
C46 C 0.3528(7) 0.3977(5) 0.1224(5) 0.0302(18) Uani 0.621(3) 1 d PDU A 1
H46 H 0.3012 0.4076 0.1559 0.036 Uiso 0.621(3) 1 calc PR A 1
C47 C 0.2983(6) 0.3606(5) 0.0098(5) 0.046(2) Uani 0.621(3) 1 d PDU A 1
H47A H 0.3478 0.3433 -0.0252 0.056 Uiso 0.621(3) 1 calc PR A 1
H47B H 0.2503 0.3017 -0.0143 0.056 Uiso 0.621(3) 1 calc PR A 1
C48 C 0.2417(6) 0.4336(5) -0.0171(5) 0.055(2) Uani 0.621(3) 1 d PDU A 1
H48A H 0.2120 0.4075 -0.0906 0.066 Uiso 0.621(3) 1 calc PR A 1
H48B H 0.1867 0.4456 0.0110 0.066 Uiso 0.621(3) 1 calc PR A 1
C49 C 0.3125(9) 0.5272(8) 0.0242(8) 0.057(3) Uani 0.621(3) 1 d PDU A 1
H49A H 0.3649 0.5163 -0.0074 0.069 Uiso 0.621(3) 1 calc PR A 1
H49B H 0.2749 0.5749 0.0088 0.069 Uiso 0.621(3) 1 calc PR A 1
C50 C 0.3606(8) 0.5650(6) 0.1367(8) 0.056(3) Uani 0.621(3) 1 d PDU A 1
H50A H 0.3079 0.5781 0.1679 0.067 Uiso 0.621(3) 1 calc PR A 1
H50B H 0.4061 0.6262 0.1635 0.067 Uiso 0.621(3) 1 calc PR A 1
C51 C 0.4196(8) 0.4938(7) 0.1644(6) 0.042(2) Uani 0.621(3) 1 d PDU A 1
H51A H 0.4757 0.4845 0.1377 0.050 Uiso 0.621(3) 1 calc PR A 1
H51B H 0.4483 0.5201 0.2380 0.050 Uiso 0.621(3) 1 calc PR A 1
C45A C 0.410(3) 0.3322(16) 0.1437(14) 0.026(5) Uani 0.228(4) 1 d PDU A 2
H45C H 0.4417 0.2891 0.0970 0.031 Uiso 0.228(4) 1 calc PR A 2
H45D H 0.3390 0.3028 0.1176 0.031 Uiso 0.228(4) 1 calc PR A 2
C46A C 0.4118(12) 0.4257(11) 0.1317(10) 0.023(3) Uani 0.228(4) 1 d PDU A 2
H46A H 0.4722 0.4725 0.1845 0.028 Uiso 0.228(4) 1 calc PR A 2
C47A C 0.3183(11) 0.4713(10) 0.1407(11) 0.027(3) Uani 0.228(4) 1 d PDU A 2
H47C H 0.3137 0.4857 0.2071 0.032 Uiso 0.228(4) 1 calc PR A 2
H47D H 0.2583 0.4247 0.0895 0.032 Uiso 0.228(4) 1 calc PR A 2
C48A C 0.3191(17) 0.5638(12) 0.1277(16) 0.031(5) Uani 0.228(4) 1 d PDU A 2
H48C H 0.2582 0.5911 0.1356 0.037 Uiso 0.228(4) 1 calc PR A 2
H48D H 0.3781 0.6114 0.1797 0.037 Uiso 0.228(4) 1 calc PR A 2
C49A C 0.3228(19) 0.5428(19) 0.0243(18) 0.035(5) Uani 0.228(4) 1 d PDU A 2
H49C H 0.2624 0.4975 -0.0280 0.042 Uiso 0.228(4) 1 calc PR A 2
H49D H 0.3251 0.6027 0.0166 0.042 Uiso 0.228(4) 1 calc PR A 2
C50A C 0.4161(16) 0.4992(13) 0.0141(14) 0.039(4) Uani 0.228(4) 1 d PDU A 2
H50C H 0.4761 0.5464 0.0645 0.047 Uiso 0.228(4) 1 calc PR A 2
H50D H 0.4193 0.4844 -0.0529 0.047 Uiso 0.228(4) 1 calc PR A 2
C51A C 0.4167(14) 0.4076(11) 0.0282(11) 0.035(4) Uani 0.228(4) 1 d PDU A 2
H51C H 0.4784 0.3815 0.0209 0.042 Uiso 0.228(4) 1 calc PR A 2
H51D H 0.3587 0.3591 -0.0246 0.042 Uiso 0.228(4) 1 calc PR A 2
C45B C 0.402(5) 0.332(3) 0.1452(18) 0.025(6) Uani 0.151(4) 1 d PDU A 3
H45E H 0.4508 0.3225 0.1093 0.029 Uiso 0.151(4) 1 calc PR A 3
H45F H 0.3475 0.2761 0.1045 0.029 Uiso 0.151(4) 1 calc PR A 3
C46B C 0.357(2) 0.4208(19) 0.1441(17) 0.028(5) Uani 0.151(4) 1 d PDU A 3
H46B H 0.3241 0.4429 0.1966 0.033 Uiso 0.151(4) 1 calc PR A 3
C47B C 0.434(3) 0.504(3) 0.1688(16) 0.035(6) Uani 0.151(4) 1 d PDU A 3
H47E H 0.4045 0.5635 0.1857 0.042 Uiso 0.151(4) 1 calc PR A 3
H47F H 0.4914 0.5134 0.2285 0.042 Uiso 0.151(4) 1 calc PR A 3
C48B C 0.4739(15) 0.4898(18) 0.0839(15) 0.037(5) Uani 0.151(4) 1 d PDU A 3
H48E H 0.5176 0.5495 0.1020 0.044 Uiso 0.151(4) 1 calc PR A 3
H48F H 0.5150 0.4382 0.0754 0.044 Uiso 0.151(4) 1 calc PR A 3
C49B C 0.3906(17) 0.4640(18) -0.0145(16) 0.030(5) Uani 0.151(4) 1 d PDU A 3
H49E H 0.4197 0.4499 -0.0681 0.036 Uiso 0.151(4) 1 calc PR A 3
H49F H 0.3551 0.5191 -0.0093 0.036 Uiso 0.151(4) 1 calc PR A 3
C50B C 0.3166(16) 0.3771(15) -0.0411(14) 0.033(5) Uani 0.151(4) 1 d PDU A 3
H50E H 0.3504 0.3203 -0.0529 0.040 Uiso 0.151(4) 1 calc PR A 3
H50F H 0.2609 0.3637 -0.1033 0.040 Uiso 0.151(4) 1 calc PR A 3
C51B C 0.2749(16) 0.3955(19) 0.0437(16) 0.032(5) Uani 0.151(4) 1 d PDU A 3
H51E H 0.2360 0.4486 0.0508 0.039 Uiso 0.151(4) 1 calc PR A 3
H51F H 0.2286 0.3375 0.0258 0.039 Uiso 0.151(4) 1 calc PR A 3
C1S C 0.9939(15) 0.6152(13) 1.1719(11) 0.140(8) Uani 0.50 1 d PDU B -1
H1S1 H 0.9489 0.6550 1.1506 0.209 Uiso 0.50 1 calc PR B -1
H1S2 H 1.0445 0.6556 1.2369 0.209 Uiso 0.50 1 calc PR B -1
H1S3 H 0.9551 0.5661 1.1775 0.209 Uiso 0.50 1 calc PR B -1
C2S C 1.0451(9) 0.5673(10) 1.0955(9) 0.104(5) Uani 0.50 1 d PDU B -1
H2S1 H 1.0940 0.6161 1.0992 0.125 Uiso 0.50 1 calc PR B -1
H2S2 H 1.0822 0.5197 1.1116 0.125 Uiso 0.50 1 calc PR B -1
O3S O 0.9782(8) 0.5227(8) 1.0011(7) 0.094(4) Uani 0.50 1 d PDU B -1
C4S C 1.0297(10) 0.4849(11) 0.9255(10) 0.118(5) Uani 0.50 1 d PDU B -1
H4S1 H 1.0782 0.5369 0.9341 0.142 Uiso 0.50 1 calc PR B -1
H4S2 H 1.0664 0.4339 0.9339 0.142 Uiso 0.50 1 calc PR B -1
C5S C 0.9574(11) 0.4484(11) 0.8317(9) 0.088(4) Uani 0.50 1 d PDU B -1
H5S1 H 0.9043 0.4041 0.8276 0.131 Uiso 0.50 1 calc PR B -1
H5S2 H 0.9877 0.4142 0.7809 0.131 Uiso 0.50 1 calc PR B -1
H5S3 H 0.9289 0.5011 0.8201 0.131 Uiso 0.50 1 calc PR B -1
C1T C -0.2377(4) 0.0632(3) 0.1097(3) 0.0540(12) Uani 1 1 d DU . .
H1T1 H -0.1730 0.0737 0.1019 0.081 Uiso 1 1 calc R . .
H1T2 H -0.2816 0.1039 0.0890 0.081 Uiso 1 1 calc R . .
H1T3 H -0.2686 -0.0042 0.0680 0.081 Uiso 1 1 calc R . .
C2T C -0.2224(4) 0.0875(3) 0.2145(3) 0.0516(11) Uani 1 1 d DU . .
H2T1 H -0.1964 0.1569 0.2555 0.062 Uiso 1 1 calc R . .
H2T2 H -0.2875 0.0744 0.2214 0.062 Uiso 1 1 calc R . .
O3T O -0.1537(2) 0.0345(2) 0.2521(3) 0.0589(9) Uani 1 1 d DU . .
C4T C -0.1930(4) -0.0623(4) 0.2165(4) 0.0618(13) Uani 1 1 d DU . .
H4T1 H -0.1991 -0.0980 0.1454 0.074 Uiso 1 1 calc R . .
H4T2 H -0.2605 -0.0677 0.2217 0.074 Uiso 1 1 calc R . .
C5T C -0.1251(5) -0.1036(5) 0.2770(5) 0.085(2) Uani 1 1 d DU . .
H5T1 H -0.0570 -0.0926 0.2768 0.128 Uiso 1 1 calc R . .
H5T2 H -0.1484 -0.1726 0.2483 0.128 Uiso 1 1 calc R . .
H5T3 H -0.1253 -0.0728 0.3458 0.128 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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
N1 Fe1 O1 86.93(10) .
N1 Fe1 O2 86.91(10) .
O1 Fe1 O2 63.13(9) .
N1 Fe1 P2 91.85(8) .
O1 Fe1 P2 102.56(7) .
O2 Fe1 P2 165.68(7) .
N1 Fe1 P3 93.87(8) .
O1 Fe1 P3 166.66(7) .
O2 Fe1 P3 103.59(7) .
P2 Fe1 P3 90.73(3) .
N1 Fe1 P1 176.00(8) .
O1 Fe1 P1 89.07(7) .
O2 Fe1 P1 91.30(7) .
P2 Fe1 P1 89.00(3) .
P3 Fe1 P1 90.03(3) .
N1 Fe1 C52 86.80(11) .
O1 Fe1 C52 31.33(10) .
O2 Fe1 C52 31.81(10) .
P2 Fe1 C52 133.89(9) .
P3 Fe1 C52 135.37(9) .
P1 Fe1 C52 89.79(8) .
N1 N1 Fe1 174.9(3) 2_666
C52 O1 Fe1 89.61(19) .
O1 C52 O2 118.4(3) .
O1 C52 C53 120.8(3) .
O2 C52 C53 120.8(3) .
O1 C52 Fe1 59.06(17) .
O2 C52 Fe1 59.38(17) .
C53 C52 Fe1 178.5(3) .
C52 C53 H53A 109.5 .
C52 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C52 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C52 O2 Fe1 88.82(19) .
C1 B1 C8 107.1(3) .
C1 B1 C7 106.9(3) .
C8 B1 C7 110.9(3) .
C1 B1 C9 111.2(3) .
C8 B1 C9 109.1(3) .
C7 B1 C9 111.5(3) .
C6 C1 C2 115.3(3) .
C6 C1 B1 124.5(3) .
C2 C1 B1 120.2(3) .
C3 C2 C1 123.2(3) .
C3 C2 H2 118.4 .
C1 C2 H2 118.4 .
C2 C3 C4 119.4(3) .
C2 C3 H3 120.3 .
C4 C3 H3 120.3 .
C5 C4 C3 119.3(3) .
C5 C4 H4 120.4 .
C3 C4 H4 120.4 .
C4 C5 C6 120.2(3) .
C4 C5 H5 119.9 .
C6 C5 H5 119.9 .
C5 C6 C1 122.6(3) .
C5 C6 H6 118.7 .
C1 C6 H6 118.7 .
B1 C7 P1 114.4(2) .
B1 C7 H7A 108.7 .
P1 C7 H7A 108.7 .
B1 C7 H7B 108.7 .
P1 C7 H7B 108.7 .
H7A C7 H7B 107.6 .
C7 P1 C10 108.17(15) .
C7 P1 C17 99.88(15) .
C10 P1 C17 104.12(16) .
C7 P1 Fe1 113.69(11) .
C10 P1 Fe1 111.05(11) .
C17 P1 Fe1 118.82(11) .
C11 C10 P1 122.7(2) .
C11 C10 H10A 106.7 .
P1 C10 H10A 106.7 .
C11 C10 H10B 106.7 .
P1 C10 H10B 106.7 .
H10A C10 H10B 106.6 .
C12 C11 C16 108.9(3) .
C12 C11 C10 113.8(3) .
C16 C11 C10 108.3(3) .
C12 C11 H11 108.6 .
C16 C11 H11 108.6 .
C10 C11 H11 108.6 .
C11 C12 C13 113.7(3) .
C11 C12 H12A 108.8 .
C13 C12 H12A 108.8 .
C11 C12 H12B 108.8 .
C13 C12 H12B 108.8 .
H12A C12 H12B 107.7 .
C14 C13 C12 111.3(3) .
C14 C13 H13A 109.4 .
C12 C13 H13A 109.4 .
C14 C13 H13B 109.4 .
C12 C13 H13B 109.4 .
H13A C13 H13B 108.0 .
C13 C14 C15 110.5(3) .
C13 C14 H14A 109.5 .
C15 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
C15 C14 H14B 109.5 .
H14A C14 H14B 108.1 .
C14 C15 C16 111.0(3) .
C14 C15 H15A 109.4 .
C16 C15 H15A 109.4 .
C14 C15 H15B 109.4 .
C16 C15 H15B 109.4 .
H15A C15 H15B 108.0 .
C11 C16 C15 113.7(3) .
C11 C16 H16A 108.8 .
C15 C16 H16A 108.8 .
C11 C16 H16B 108.8 .
C15 C16 H16B 108.8 .
H16A C16 H16B 107.7 .
C18 C17 P1 122.6(2) .
C18 C17 H17A 106.7 .
P1 C17 H17A 106.7 .
C18 C17 H17B 106.7 .
P1 C17 H17B 106.7 .
H17A C17 H17B 106.6 .
C23 C18 C19 108.7(3) .
C23 C18 C17 109.6(3) .
C19 C18 C17 114.1(3) .
C23 C18 H18 108.1 .
C19 C18 H18 108.1 .
C17 C18 H18 108.1 .
C18 C19 C20 110.3(3) .
C18 C19 H19A 109.6 .
C20 C19 H19A 109.6 .
C18 C19 H19B 109.6 .
C20 C19 H19B 109.6 .
H19A C19 H19B 108.1 .
C21 C20 C19 111.4(3) .
C21 C20 H20A 109.3 .
C19 C20 H20A 109.3 .
C21 C20 H20B 109.3 .
C19 C20 H20B 109.3 .
H20A C20 H20B 108.0 .
C22 C21 C20 111.9(3) .
C22 C21 H21A 109.2 .
C20 C21 H21A 109.2 .
C22 C21 H21B 109.2 .
C20 C21 H21B 109.2 .
H21A C21 H21B 107.9 .
C21 C22 C23 111.0(3) .
C21 C22 H22A 109.4 .
C23 C22 H22A 109.4 .
C21 C22 H22B 109.4 .
C23 C22 H22B 109.4 .
H22A C22 H22B 108.0 .
C22 C23 C18 111.5(3) .
C22 C23 H23A 109.3 .
C18 C23 H23A 109.3 .
C22 C23 H23B 109.3 .
C18 C23 H23B 109.3 .
H23A C23 H23B 108.0 .
B1 C8 P2 113.9(2) .
B1 C8 H8A 108.8 .
P2 C8 H8A 108.8 .
B1 C8 H8B 108.8 .
P2 C8 H8B 108.8 .
H8A C8 H8B 107.7 .
C8 P2 C31 111.04(15) .
C8 P2 C24 105.53(15) .
C31 P2 C24 103.23(15) .
C8 P2 Fe1 115.72(11) .
C31 P2 Fe1 106.08(11) .
C24 P2 Fe1 114.61(11) .
C25 C24 P2 119.4(2) .
C25 C24 H24A 107.5 .
P2 C24 H24A 107.5 .
C25 C24 H24B 107.5 .
P2 C24 H24B 107.5 .
H24A C24 H24B 107.0 .
C30 C25 C26 109.8(3) .
C30 C25 C24 112.1(3) .
C26 C25 C24 111.6(3) .
C30 C25 H25 107.7 .
C26 C25 H25 107.7 .
C24 C25 H25 107.7 .
C27 C26 C25 111.8(3) .
C27 C26 H26A 109.3 .
C25 C26 H26A 109.3 .
C27 C26 H26B 109.3 .
C25 C26 H26B 109.3 .
H26A C26 H26B 107.9 .
C28 C27 C26 111.0(3) .
C28 C27 H27A 109.4 .
C26 C27 H27A 109.4 .
C28 C27 H27B 109.4 .
C26 C27 H27B 109.4 .
H27A C27 H27B 108.0 .
C27 C28 C29 111.0(3) .
C27 C28 H28A 109.4 .
C29 C28 H28A 109.4 .
C27 C28 H28B 109.4 .
C29 C28 H28B 109.4 .
H28A C28 H28B 108.0 .
C28 C29 C30 112.2(3) .
C28 C29 H29A 109.2 .
C30 C29 H29A 109.2 .
C28 C29 H29B 109.2 .
C30 C29 H29B 109.2 .
H29A C29 H29B 107.9 .
C25 C30 C29 112.5(3) .
C25 C30 H30A 109.1 .
C29 C30 H30A 109.1 .
C25 C30 H30B 109.1 .
C29 C30 H30B 109.1 .
H30A C30 H30B 107.8 .
C32 C31 P2 123.0(2) .
C32 C31 H31A 106.6 .
P2 C31 H31A 106.6 .
C32 C31 H31B 106.6 .
P2 C31 H31B 106.6 .
H31A C31 H31B 106.5 .
C37 C32 C31 114.1(3) .
C37 C32 C33 109.2(3) .
C31 C32 C33 109.3(3) .
C37 C32 H32 108.0 .
C31 C32 H32 108.0 .
C33 C32 H32 108.0 .
C34 C33 C32 112.5(3) .
C34 C33 H33A 109.1 .
C32 C33 H33A 109.1 .
C34 C33 H33B 109.1 .
C32 C33 H33B 109.1 .
H33A C33 H33B 107.8 .
C35 C34 C33 111.3(3) .
C35 C34 H34A 109.4 .
C33 C34 H34A 109.4 .
C35 C34 H34B 109.4 .
C33 C34 H34B 109.4 .
H34A C34 H34B 108.0 .
C36 C35 C34 110.8(3) .
C36 C35 H35A 109.5 .
C34 C35 H35A 109.5 .
C36 C35 H35B 109.5 .
C34 C35 H35B 109.5 .
H35A C35 H35B 108.1 .
C35 C36 C37 111.0(3) .
C35 C36 H36A 109.4 .
C37 C36 H36A 109.4 .
C35 C36 H36B 109.4 .
C37 C36 H36B 109.4 .
H36A C36 H36B 108.0 .
C36 C37 C32 111.7(3) .
C36 C37 H37A 109.3 .
C32 C37 H37A 109.3 .
C36 C37 H37B 109.3 .
C32 C37 H37B 109.3 .
H37A C37 H37B 107.9 .
B1 C9 P3 113.6(2) .
C9 P3 C38 107.73(15) .
C9 P3 C45B 105.5(9) .
C38 P3 C45B 103(2) .
C9 P3 C45 98.9(3) .
C38 P3 C45 104.2(6) .
C45B P3 C45 6.8(13) .
C9 P3 C45A 104.3(7) .
C38 P3 C45A 100.3(12) .
C45B P3 C45A 4(3) .
C45 P3 C45A 5.8(9) .
C9 P3 Fe1 114.32(11) .
C38 P3 Fe1 111.38(10) .
C45B P3 Fe1 113.8(19) .
C45 P3 Fe1 118.9(5) .
C45A P3 Fe1 117.5(12) .
C39 C38 P3 122.2(2) .
C39 C38 H38A 106.8 .
P3 C38 H38A 106.8 .
C39 C38 H38B 106.8 .
P3 C38 H38B 106.8 .
H38A C38 H38B 106.6 .
C40 C39 C44 109.5(3) .
C40 C39 C38 113.7(3) .
C44 C39 C38 108.5(3) .
C40 C39 H39 108.3 .
C44 C39 H39 108.3 .
C38 C39 H39 108.3 .
C39 C40 C41 112.5(3) .
C39 C40 H40A 109.1 .
C41 C40 H40A 109.1 .
C39 C40 H40B 109.1 .
C41 C40 H40B 109.1 .
H40A C40 H40B 107.8 .
C42 C41 C40 112.1(3) .
C42 C41 H41A 109.2 .
C40 C41 H41A 109.2 .
C42 C41 H41B 109.2 .
C40 C41 H41B 109.2 .
H41A C41 H41B 107.9 .
C43 C42 C41 110.8(3) .
C43 C42 H42A 109.5 .
C41 C42 H42A 109.5 .
C43 C42 H42B 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 108.1 .
C42 C43 C44 110.7(3) .
C42 C43 H43A 109.5 .
C44 C43 H43A 109.5 .
C42 C43 H43B 109.5 .
C44 C43 H43B 109.5 .
H43A C43 H43B 108.1 .
C43 C44 C39 113.0(3) .
C43 C44 H44A 109.0 .
C39 C44 H44A 109.0 .
C43 C44 H44B 109.0 .
C39 C44 H44B 109.0 .
H44A C44 H44B 107.8 .
C46 C45 P3 122.0(7) .
C46 C45 H45A 106.8 .
P3 C45 H45A 106.8 .
C46 C45 H45B 106.8 .
P3 C45 H45B 106.8 .
H45A C45 H45B 106.7 .
C51 C46 C45 114.5(8) .
C51 C46 C47 110.5(6) .
C45 C46 C47 107.4(6) .
C51 C46 H46 108.1 .
C45 C46 H46 108.1 .
C47 C46 H46 108.1 .
C48 C47 C46 113.2(6) .
C48 C47 H47A 108.9 .
C46 C47 H47A 108.9 .
C48 C47 H47B 108.9 .
C46 C47 H47B 108.9 .
H47A C47 H47B 107.7 .
C49 C48 C47 110.2(7) .
C49 C48 H48A 109.6 .
C47 C48 H48A 109.6 .
C49 C48 H48B 109.6 .
C47 C48 H48B 109.6 .
H48A C48 H48B 108.1 .
C50 C49 C48 109.3(7) .
C50 C49 H49A 109.8 .
C48 C49 H49A 109.8 .
C50 C49 H49B 109.8 .
C48 C49 H49B 109.8 .
H49A C49 H49B 108.3 .
C49 C50 C51 111.8(7) .
C49 C50 H50A 109.3 .
C51 C50 H50A 109.3 .
C49 C50 H50B 109.3 .
C51 C50 H50B 109.3 .
H50A C50 H50B 107.9 .
C46 C51 C50 111.0(7) .
C46 C51 H51A 109.4 .
C50 C51 H51A 109.4 .
C46 C51 H51B 109.4 .
C50 C51 H51B 109.4 .
H51A C51 H51B 108.0 .
C46A C45A P3 124.9(15) .
C46A C45A H45C 106.1 .
P3 C45A H45C 106.1 .
C46A C45A H45D 106.1 .
P3 C45A H45D 106.1 .
H45C C45A H45D 106.3 .
C47A C46A C45A 112.6(17) .
C47A C46A C51A 106.7(10) .
C45A C46A C51A 111.2(12) .
C47A C46A H46A 108.8 .
C45A C46A H46A 108.8 .
C51A C46A H46A 108.8 .
C46A C47A C48A 112.7(12) .
C46A C47A H47C 109.0 .
C48A C47A H47C 109.0 .
C46A C47A H47D 109.0 .
C48A C47A H47D 109.0 .
H47C C47A H47D 107.8 .
C49A C48A C47A 110.1(14) .
C49A C48A H48C 109.6 .
C47A C48A H48C 109.6 .
C49A C48A H48D 109.6 .
C47A C48A H48D 109.6 .
H48C C48A H48D 108.2 .
C50A C49A C48A 108.2(15) .
C50A C49A H49C 110.1 .
C48A C49A H49C 110.1 .
C50A C49A H49D 110.1 .
C48A C49A H49D 110.1 .
H49C C49A H49D 108.4 .
C49A C50A C51A 111.7(14) .
C49A C50A H50C 109.3 .
C51A C50A H50C 109.3 .
C49A C50A H50D 109.3 .
C51A C50A H50D 109.3 .
H50C C50A H50D 107.9 .
C50A C51A C46A 112.0(11) .
C50A C51A H51C 109.2 .
C46A C51A H51C 109.2 .
C50A C51A H51D 109.2 .
C46A C51A H51D 109.2 .
H51C C51A H51D 107.9 .
C46B C45B P3 121.8(18) .
C46B C45B H45E 106.9 .
P3 C45B H45E 106.9 .
C46B C45B H45F 106.9 .
P3 C45B H45F 106.9 .
H45E C45B H45F 106.7 .
C47B C46B C51B 110.1(15) .
C47B C46B C45B 113(2) .
C51B C46B C45B 111.1(15) .
C47B C46B H46B 107.5 .
C51B C46B H46B 107.5 .
C45B C46B H46B 107.5 .
C48B C47B C46B 113.6(18) .
C48B C47B H47E 108.8 .
C46B C47B H47E 108.8 .
C48B C47B H47F 108.8 .
C46B C47B H47F 108.8 .
H47E C47B H47F 107.7 .
C49B C48B C47B 112.6(16) .
C49B C48B H48E 109.1 .
C47B C48B H48E 109.1 .
C49B C48B H48F 109.1 .
C47B C48B H48F 109.1 .
H48E C48B H48F 107.8 .
C48B C49B C50B 110.9(16) .
C48B C49B H49E 109.5 .
C50B C49B H49E 109.5 .
C48B C49B H49F 109.5 .
C50B C49B H49F 109.5 .
H49E C49B H49F 108.0 .
C49B C50B C51B 110.2(15) .
C49B C50B H50E 109.6 .
C51B C50B H50E 109.6 .
C49B C50B H50F 109.6 .
C51B C50B H50F 109.6 .
H50E C50B H50F 108.1 .
C46B C51B C50B 113.1(15) .
C46B C51B H51E 108.9 .
C50B C51B H51E 108.9 .
C46B C51B H51F 108.9 .
C50B C51B H51F 108.9 .
H51E C51B H51F 107.8 .
O3S C2S C1S 111.8(12) .
O3S C2S H2S1 109.3 .
C1S C2S H2S1 109.3 .
O3S C2S H2S2 109.3 .
C1S C2S H2S2 109.3 .
H2S1 C2S H2S2 107.9 .
C2S O3S C4S 111.5(11) .
C5S C4S O3S 107.9(12) .
C5S C4S H4S1 110.1 .
O3S C4S H4S1 110.1 .
C5S C4S H4S2 110.1 .
O3S C4S H4S2 110.1 .
H4S1 C4S H4S2 108.4 .
C2T C1T H1T1 109.5 .
C2T C1T H1T2 109.5 .
H1T1 C1T H1T2 109.5 .
C2T C1T H1T3 109.5 .
H1T1 C1T H1T3 109.5 .
H1T2 C1T H1T3 109.5 .
O3T C2T C1T 112.7(4) .
O3T C2T H2T1 109.0 .
C1T C2T H2T1 109.0 .
O3T C2T H2T2 109.0 .
C1T C2T H2T2 109.0 .
H2T1 C2T H2T2 107.8 .
C4T O3T C2T 114.2(4) .
O3T C4T C5T 109.1(5) .
O3T C4T H4T1 109.9 .
C5T C4T H4T1 109.9 .
O3T C4T H4T2 109.9 .
C5T C4T H4T2 109.9 .
H4T1 C4T H4T2 108.3 .
C4T C5T H5T1 109.5 .
C4T C5T H5T2 109.5 .
H5T1 C5T H5T2 109.5 .
C4T C5T H5T3 109.5 .
H5T1 C5T H5T3 109.5 .
H5T2 C5T H5T3 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.874(3) .
Fe1 O1 2.076(2) .
Fe1 O2 2.083(2) .
Fe1 P2 2.2319(9) .
Fe1 P3 2.2361(9) .
Fe1 P1 2.2848(10) .
Fe1 C52 2.420(3) .
N1 N1 1.120(5) 2_666
O1 C52 1.258(4) .
C52 O2 1.276(4) .
C52 C53 1.510(5) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
B1 C1 1.646(5) .
B1 C8 1.659(5) .
B1 C7 1.662(5) .
B1 C9 1.665(5) .
C1 C6 1.398(4) .
C1 C2 1.405(5) .
C2 C3 1.390(5) .
C2 H2 0.9500 .
C3 C4 1.390(5) .
C3 H3 0.9500 .
C4 C5 1.384(5) .
C4 H4 0.9500 .
C5 C6 1.393(5) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 P1 1.822(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
P1 C10 1.845(3) .
P1 C17 1.862(3) .
C10 C11 1.537(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.517(5) .
C11 C16 1.526(5) .
C11 H11 1.0000 .
C12 C13 1.528(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.514(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.524(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.527(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.542(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C23 1.533(5) .
C18 C19 1.535(4) .
C18 H18 1.0000 .
C19 C20 1.536(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.520(5) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.515(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.533(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C8 P2 1.824(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
P2 C31 1.839(3) .
P2 C24 1.846(3) .
C24 C25 1.556(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C30 1.529(5) .
C25 C26 1.531(5) .
C25 H25 1.0000 .
C26 C27 1.523(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.516(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.526(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.531(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.537(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C37 1.531(4) .
C32 C33 1.539(4) .
C32 H32 1.0000 .
C33 C34 1.525(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.524(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.521(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.526(4) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C9 P3 1.835(3) .
P3 C38 1.850(3) .
P3 C45B 1.856(14) .
P3 C45 1.857(7) .
P3 C45A 1.862(13) .
C38 C39 1.546(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.526(4) .
C39 C44 1.535(4) .
C39 H39 1.0000 .
C40 C41 1.531(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.525(5) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.514(5) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.529(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.533(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C51 1.525(8) .
C46 C47 1.535(8) .
C46 H46 1.0000 .
C47 C48 1.531(8) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.524(11) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.521(10) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.528(11) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C45A C46A 1.543(15) .
C45A H45C 0.9900 .
C45A H45D 0.9900 .
C46A C47A 1.534(12) .
C46A C51A 1.546(12) .
C46A H46A 1.0000 .
C47A C48A 1.535(13) .
C47A H47C 0.9900 .
C47A H47D 0.9900 .
C48A C49A 1.528(13) .
C48A H48C 0.9900 .
C48A H48D 0.9900 .
C49A C50A 1.520(14) .
C49A H49C 0.9900 .
C49A H49D 0.9900 .
C50A C51A 1.530(13) .
C50A H50C 0.9900 .
C50A H50D 0.9900 .
C51A H51C 0.9900 .
C51A H51D 0.9900 .
C45B C46B 1.545(16) .
C45B H45E 0.9900 .
C45B H45F 0.9900 .
C46B C47B 1.525(14) .
C46B C51B 1.531(13) .
C46B H46B 1.0000 .
C47B C48B 1.525(15) .
C47B H47E 0.9900 .
C47B H47F 0.9900 .
C48B C49B 1.520(14) .
C48B H48E 0.9900 .
C48B H48F 0.9900 .
C49B C50B 1.523(14) .
C49B H49E 0.9900 .
C49B H49F 0.9900 .
C50B C51B 1.532(14) .
C50B H50E 0.9900 .
C50B H50F 0.9900 .
C51B H51E 0.9900 .
C51B H51F 0.9900 .
C1S C2S 1.521(13) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S O3S 1.359(12) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
O3S C4S 1.494(13) .
C4S C5S 1.384(13) .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
C5S H5S1 0.9800 .
C5S H5S2 0.9800 .
C5S H5S3 0.9800 .
C1T C2T 1.465(6) .
C1T H1T1 0.9800 .
C1T H1T2 0.9800 .
C1T H1T3 0.9800 .
C2T O3T 1.439(5) .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
O3T C4T 1.404(6) .
C4T C5T 1.491(7) .
C4T H4T1 0.9900 .
C4T H4T2 0.9900 .
C5T H5T1 0.9800 .
C5T H5T2 0.9800 .
C5T H5T3 0.9800 .
