#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:19:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179371 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/68/4326895.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_4326895
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            'C68 H110 B Fe N O2 P3'
_chemical_formula_weight         1133.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.1960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5464(9)
_cell_length_b                   27.6742(18)
_cell_length_c                   17.3460(11)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.43
_cell_volume                     6465.4(7)
_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      373(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            121842
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.9658
_exptl_absorpt_correction_T_min  0.9175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             2468
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         18141
_refine_ls_number_restraints     633
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0440
_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)+(0.0535P)²+0.7442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                12135
_reflns_number_total             18141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2016066_si_002_3.cif
_cod_data_source_block           Fe(NH3)
_cod_database_code               4326895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.264659(18) 0.226246(9) 0.931860(15) 0.01274(6) Uani 1 1 d U
N1 N 0.39678(12) 0.26022(6) 0.99915(10) 0.0176(3) Uani 1 1 d DU
H1N H 0.4345(14) 0.2746(7) 0.9745(12) 0.021 Uiso 1 1 d D
H2N H 0.3842(15) 0.2827(6) 1.0308(12) 0.021 Uiso 1 1 d D
H3N H 0.4352(14) 0.2405(7) 1.0379(11) 0.021 Uiso 1 1 d D
O1 O 0.30266(9) 0.18722(4) 1.04385(8) 0.0176(3) Uani 1 1 d U
O2 O 0.22265(9) 0.25540(4) 1.02446(8) 0.0169(3) Uani 1 1 d U
C52 C 0.26646(13) 0.22111(7) 1.07262(11) 0.0170(4) Uani 1 1 d U
C53 C 0.27623(17) 0.22187(8) 1.16176(12) 0.0293(5) Uani 1 1 d U
H53A H 0.2950 0.2537 1.1842 0.044 Uiso 1 1 calc R
H53B H 0.3261 0.1991 1.1932 0.044 Uiso 1 1 calc R
H53C H 0.2138 0.2133 1.1650 0.044 Uiso 1 1 calc R
B1 B 0.15592(15) 0.20147(7) 0.71282(12) 0.0141(4) Uani 1 1 d U
C1 C 0.11636(12) 0.18722(6) 0.61400(11) 0.0141(3) Uani 1 1 d U
C2 C 0.05978(13) 0.14556(6) 0.58060(11) 0.0164(4) Uani 1 1 d U
H2 H 0.0374 0.1271 0.6148 0.020 Uiso 1 1 calc R
C3 C 0.03607(14) 0.13090(7) 0.49873(12) 0.0210(4) Uani 1 1 d U
H3 H -0.0011 0.1030 0.4793 0.025 Uiso 1 1 calc R
C4 C 0.06759(14) 0.15772(7) 0.44604(12) 0.0218(4) Uani 1 1 d U
H4 H 0.0518 0.1481 0.3912 0.026 Uiso 1 1 calc R
C5 C 0.12311(13) 0.19924(7) 0.47615(11) 0.0197(4) Uani 1 1 d U
H5 H 0.1447 0.2176 0.4414 0.024 Uiso 1 1 calc R
C6 C 0.14636(13) 0.21329(7) 0.55816(11) 0.0164(4) Uani 1 1 d U
H6 H 0.1835 0.2413 0.5770 0.020 Uiso 1 1 calc R
C7 C 0.14050(13) 0.25975(6) 0.72635(11) 0.0143(3) Uani 1 1 d U
H7A H 0.0709 0.2656 0.7154 0.017 Uiso 1 1 calc R
H7B H 0.1576 0.2781 0.6860 0.017 Uiso 1 1 calc R
P1 P 0.21532(3) 0.281870(16) 0.83118(3) 0.01323(9) Uani 1 1 d U
C10 C 0.13929(13) 0.33273(6) 0.84527(11) 0.0162(4) Uani 1 1 d U
H10A H 0.1440 0.3590 0.8100 0.019 Uiso 1 1 calc R
H10B H 0.0706 0.3222 0.8237 0.019 Uiso 1 1 calc R
C11 C 0.16152(13) 0.35382(6) 0.93254(11) 0.0167(4) Uani 1 1 d U
H11 H 0.1578 0.3273 0.9687 0.020 Uiso 1 1 calc R
C12 C 0.08166(14) 0.39069(7) 0.92855(12) 0.0214(4) Uani 1 1 d U
H12A H 0.0171 0.3752 0.9062 0.026 Uiso 1 1 calc R
H12B H 0.0819 0.4166 0.8909 0.026 Uiso 1 1 calc R
C13 C 0.09769(15) 0.41208(8) 1.01398(13) 0.0274(5) Uani 1 1 d U
H13A H 0.0485 0.4371 1.0075 0.033 Uiso 1 1 calc R
H13B H 0.0881 0.3870 1.0492 0.033 Uiso 1 1 calc R
C14 C 0.20072(15) 0.43351(7) 1.05601(13) 0.0263(4) Uani 1 1 d U
H14A H 0.2101 0.4437 1.1120 0.032 Uiso 1 1 calc R
H14B H 0.2071 0.4617 1.0253 0.032 Uiso 1 1 calc R
C15 C 0.28035(15) 0.39663(8) 1.05982(12) 0.0256(4) Uani 1 1 d U
H15A H 0.2788 0.3701 1.0958 0.031 Uiso 1 1 calc R
H15B H 0.3453 0.4117 1.0835 0.031 Uiso 1 1 calc R
C16 C 0.26381(14) 0.37715(7) 0.97285(12) 0.0212(4) Uani 1 1 d U
H16A H 0.2697 0.4034 0.9380 0.025 Uiso 1 1 calc R
H16B H 0.3146 0.3535 0.9771 0.025 Uiso 1 1 calc R
C17 C 0.31797(13) 0.31468(6) 0.81504(11) 0.0166(4) Uani 1 1 d U
H17A H 0.3542 0.3324 0.8657 0.020 Uiso 1 1 calc R
H17B H 0.3630 0.2907 0.8083 0.020 Uiso 1 1 calc R
C18 C 0.29206(13) 0.35067(6) 0.74128(11) 0.0158(4) Uani 1 1 d U
H18 H 0.2199 0.3502 0.7114 0.019 Uiso 1 1 calc R
C19 C 0.33977(15) 0.33525(7) 0.68054(12) 0.0232(4) Uani 1 1 d U
H19A H 0.3174 0.3030 0.6603 0.028 Uiso 1 1 calc R
H19B H 0.4113 0.3342 0.7096 0.028 Uiso 1 1 calc R
C20 C 0.31416(18) 0.36969(8) 0.60644(13) 0.0306(5) Uani 1 1 d U
H20A H 0.3483 0.3595 0.5708 0.037 Uiso 1 1 calc R
H20B H 0.2433 0.3686 0.5741 0.037 Uiso 1 1 calc R
C21 C 0.34450(16) 0.42138(8) 0.63584(13) 0.0277(5) Uani 1 1 d U
H21A H 0.4162 0.4233 0.6626 0.033 Uiso 1 1 calc R
H21B H 0.3235 0.4429 0.5882 0.033 Uiso 1 1 calc R
C22 C 0.29787(16) 0.43735(7) 0.69681(12) 0.0245(4) Uani 1 1 d U
H22A H 0.2264 0.4390 0.6681 0.029 Uiso 1 1 calc R
H22B H 0.3216 0.4694 0.7173 0.029 Uiso 1 1 calc R
C23 C 0.32293(15) 0.40268(7) 0.77022(12) 0.0205(4) Uani 1 1 d U
H23A H 0.2892 0.4130 0.8061 0.025 Uiso 1 1 calc R
H23B H 0.3938 0.4036 0.8024 0.025 Uiso 1 1 calc R
C8 C 0.09718(13) 0.16948(6) 0.75972(10) 0.0140(3) Uani 1 1 d U
H8A H 0.1159 0.1358 0.7596 0.017 Uiso 1 1 calc R
H8B H 0.0264 0.1718 0.7276 0.017 Uiso 1 1 calc R
P2 P 0.12078(3) 0.187311(16) 0.86706(3) 0.01304(9) Uani 1 1 d U
C24 C 0.10837(13) 0.13033(6) 0.91816(11) 0.0149(3) Uani 1 1 d U
H24A H 0.1568 0.1079 0.9129 0.018 Uiso 1 1 calc R
H24B H 0.1279 0.1372 0.9771 0.018 Uiso 1 1 calc R
C25 C 0.00820(13) 0.10357(6) 0.88983(11) 0.0162(4) Uani 1 1 d U
H25 H -0.0449 0.1278 0.8717 0.019 Uiso 1 1 calc R
C26 C -0.00760(15) 0.06877(7) 0.81742(12) 0.0239(4) Uani 1 1 d U
H26A H -0.0058 0.0867 0.7700 0.029 Uiso 1 1 calc R
H26B H 0.0461 0.0454 0.8334 0.029 Uiso 1 1 calc R
C27 C -0.10668(15) 0.04204(7) 0.79213(13) 0.0265(4) Uani 1 1 d U
H27A H -0.1607 0.0650 0.7702 0.032 Uiso 1 1 calc R
H27B H -0.1121 0.0191 0.7484 0.032 Uiso 1 1 calc R
C28 C -0.11604(16) 0.01551(7) 0.86530(13) 0.0266(5) Uani 1 1 d U
H28A H -0.0680 -0.0106 0.8822 0.032 Uiso 1 1 calc R
H28B H -0.1818 0.0014 0.8483 0.032 Uiso 1 1 calc R
C29 C -0.09894(15) 0.04910(7) 0.93880(13) 0.0259(4) Uani 1 1 d U
H29A H -0.0994 0.0304 0.9860 0.031 Uiso 1 1 calc R
H29B H -0.1526 0.0724 0.9245 0.031 Uiso 1 1 calc R
C30 C -0.00012(14) 0.07577(7) 0.96306(12) 0.0197(4) Uani 1 1 d U
H30A H 0.0538 0.0526 0.9835 0.024 Uiso 1 1 calc R
H30B H 0.0065 0.0982 1.0079 0.024 Uiso 1 1 calc R
C31 C 0.00449(12) 0.22073(6) 0.85194(11) 0.0148(3) Uani 1 1 d U
H31A H -0.0034 0.2451 0.8097 0.018 Uiso 1 1 calc R
H31B H -0.0500 0.1981 0.8287 0.018 Uiso 1 1 calc R
C32 C -0.00951(13) 0.24595(6) 0.92538(11) 0.0165(4) Uani 1 1 d U
H32 H 0.0465 0.2681 0.9504 0.020 Uiso 1 1 calc R
C33 C -0.01106(14) 0.21121(7) 0.99333(11) 0.0195(4) Uani 1 1 d U
H33A H 0.0507 0.1932 1.0143 0.023 Uiso 1 1 calc R
H33B H -0.0648 0.1883 0.9697 0.023 Uiso 1 1 calc R
C34 C -0.02468(15) 0.23797(7) 1.06533(12) 0.0239(4) Uani 1 1 d U
H34A H -0.0275 0.2147 1.1063 0.029 Uiso 1 1 calc R
H34B H 0.0319 0.2589 1.0921 0.029 Uiso 1 1 calc R
C35 C -0.11945(15) 0.26809(7) 1.03506(13) 0.0259(4) Uani 1 1 d U
H35A H -0.1766 0.2469 1.0139 0.031 Uiso 1 1 calc R
H35B H -0.1240 0.2862 1.0813 0.031 Uiso 1 1 calc R
C36 C -0.12034(15) 0.30285(7) 0.96675(13) 0.0239(4) Uani 1 1 d U
H36A H -0.0681 0.3266 0.9899 0.029 Uiso 1 1 calc R
H36B H -0.1833 0.3198 0.9455 0.029 Uiso 1 1 calc R
C37 C -0.10507(13) 0.27631(7) 0.89525(12) 0.0198(4) Uani 1 1 d U
H37A H -0.1020 0.2997 0.8547 0.024 Uiso 1 1 calc R
H37B H -0.1615 0.2553 0.8679 0.024 Uiso 1 1 calc R
C9 C 0.27632(12) 0.18831(6) 0.74972(10) 0.0139(3) Uani 1 1 d U
H9A H 0.3107 0.2133 0.7319 0.017 Uiso 1 1 calc R
H9B H 0.2852 0.1582 0.7248 0.017 Uiso 1 1 calc R
P3 P 0.33497(3) 0.182490(16) 0.86213(3) 0.01327(10) Uani 1 1 d U
C38 C 0.46812(13) 0.19467(7) 0.88333(11) 0.0169(4) Uani 1 1 d U
H38A H 0.4759 0.2290 0.8767 0.020 Uiso 1 1 calc R
H38B H 0.5066 0.1867 0.9410 0.020 Uiso 1 1 calc R
C39 C 0.51277(13) 0.16706(7) 0.82785(12) 0.0180(4) Uani 1 1 d U
H39 H 0.4579 0.1509 0.7839 0.022 Uiso 1 1 calc R
C40 C 0.56151(16) 0.20152(7) 0.78542(14) 0.0275(5) Uani 1 1 d U
H40A H 0.5129 0.2251 0.7531 0.033 Uiso 1 1 calc R
H40B H 0.6151 0.2188 0.8277 0.033 Uiso 1 1 calc R
C41 C 0.60262(18) 0.17476(9) 0.72822(15) 0.0360(6) Uani 1 1 d U
H41A H 0.5481 0.1606 0.6822 0.043 Uiso 1 1 calc R
H41B H 0.6363 0.1976 0.7054 0.043 Uiso 1 1 calc R
C42 C 0.67495(16) 0.13509(8) 0.77482(14) 0.0321(5) Uani 1 1 d U
H42A H 0.6958 0.1172 0.7361 0.039 Uiso 1 1 calc R
H42B H 0.7334 0.1495 0.8165 0.039 Uiso 1 1 calc R
C43 C 0.62642(16) 0.10074(8) 0.81679(14) 0.0278(5) Uani 1 1 d U
H43A H 0.6745 0.0768 0.8486 0.033 Uiso 1 1 calc R
H43B H 0.5719 0.0839 0.7747 0.033 Uiso 1 1 calc R
C44 C 0.58755(15) 0.12821(7) 0.87452(13) 0.0243(4) Uani 1 1 d U
H44A H 0.6428 0.1432 0.9188 0.029 Uiso 1 1 calc R
H44B H 0.5562 0.1057 0.8998 0.029 Uiso 1 1 calc R
C45 C 0.33470(13) 0.11595(6) 0.87624(11) 0.0155(4) Uani 1 1 d U
H45A H 0.2708 0.1041 0.8385 0.019 Uiso 1 1 calc R
H45B H 0.3844 0.1026 0.8576 0.019 Uiso 1 1 calc R
C46 C 0.35319(13) 0.09439(6) 0.96220(11) 0.0163(4) Uani 1 1 d U
H46 H 0.3091 0.1112 0.9843 0.020 Uiso 1 1 calc R
C47 C 0.45916(14) 0.09965(7) 1.02677(12) 0.0213(4) Uani 1 1 d U
H47A H 0.5051 0.0836 1.0067 0.026 Uiso 1 1 calc R
H47B H 0.4768 0.1336 1.0344 0.026 Uiso 1 1 calc R
C48 C 0.46807(15) 0.07761(8) 1.11030(12) 0.0263(4) Uani 1 1 d U
H48A H 0.5364 0.0800 1.1493 0.032 Uiso 1 1 calc R
H48B H 0.4270 0.0958 1.1328 0.032 Uiso 1 1 calc R
C49 C 0.43612(17) 0.02458(8) 1.10126(13) 0.0312(5) Uani 1 1 d U
H49A H 0.4825 0.0056 1.0857 0.037 Uiso 1 1 calc R
H49B H 0.4378 0.0127 1.1544 0.037 Uiso 1 1 calc R
C50 C 0.33197(16) 0.01835(7) 1.03570(13) 0.0277(5) Uani 1 1 d U
H50A H 0.2844 0.0335 1.0550 0.033 Uiso 1 1 calc R
H50B H 0.3162 -0.0158 1.0277 0.033 Uiso 1 1 calc R
C51 C 0.32320(15) 0.04086(7) 0.95292(12) 0.0215(4) Uani 1 1 d U
H51A H 0.2552 0.0379 0.9135 0.026 Uiso 1 1 calc R
H51B H 0.3654 0.0233 0.9307 0.026 Uiso 1 1 calc R
C1B C 0.93602(18) -0.00193(7) 0.41788(14) 0.0328(5) Uani 1 1 d U
H1B H 0.8929 -0.0033 0.3624 0.039 Uiso 1 1 calc R
C2B C 0.89830(17) 0.00067(8) 0.47996(15) 0.0332(5) Uani 1 1 d U
H2B H 0.8300 0.0011 0.4664 0.040 Uiso 1 1 calc R
C3B C 0.96274(18) 0.00257(8) 0.56237(15) 0.0339(5) Uani 1 1 d U
H3B H 0.9379 0.0043 0.6044 0.041 Uiso 1 1 calc R
C1C C 0.30413(16) 0.08984(7) 0.60118(13) 0.0273(5) Uani 1 1 d U
H1C H 0.2668 0.1165 0.5742 0.033 Uiso 1 1 calc R
C2C C 0.37933(16) 0.07295(8) 0.57842(13) 0.0286(5) Uani 1 1 d U
H2C H 0.3937 0.0886 0.5369 0.034 Uiso 1 1 calc R
C3C C 0.43380(17) 0.03255(8) 0.61734(14) 0.0321(5) Uani 1 1 d U
H3C H 0.4840 0.0209 0.6014 0.039 Uiso 1 1 calc R
C4C C 0.41303(17) 0.00975(8) 0.67982(13) 0.0314(5) Uani 1 1 d U
H4C H 0.4492 -0.0173 0.7060 0.038 Uiso 1 1 calc R
C5C C 0.33850(17) 0.02723(8) 0.70340(13) 0.0301(5) Uani 1 1 d U
H5C H 0.3249 0.0121 0.7458 0.036 Uiso 1 1 calc R
C6C C 0.28426(16) 0.06719(8) 0.66396(14) 0.0296(5) Uani 1 1 d U
H6C H 0.2341 0.0789 0.6798 0.036 Uiso 1 1 calc R
C1S C 0.24372(19) 0.10043(9) 1.20071(16) 0.0403(6) Uani 1 1 d U
H1S H 0.2514 0.1092 1.1517 0.048 Uiso 1 1 calc R
C2S C 0.32120(19) 0.07967(9) 1.26471(16) 0.0415(6) Uani 1 1 d U
H2S H 0.3816 0.0745 1.2592 0.050 Uiso 1 1 calc R
C3S C 0.30960(19) 0.06646(9) 1.33708(16) 0.0429(6) Uani 1 1 d U
H3S H 0.3622 0.0523 1.3802 0.052 Uiso 1 1 calc R
C4S C 0.22087(19) 0.07397(10) 1.34607(16) 0.0441(6) Uani 1 1 d U
H4S H 0.2134 0.0652 1.3951 0.053 Uiso 1 1 calc R
C5S C 0.14331(19) 0.09457(11) 1.28221(17) 0.0517(7) Uani 1 1 d U
H5S H 0.0829 0.0994 1.2878 0.062 Uiso 1 1 calc R
C6S C 0.1546(2) 0.10815(10) 1.20949(17) 0.0474(7) Uani 1 1 d U
H6S H 0.1021 0.1225 1.1666 0.057 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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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 O2 82.48(6) .
N1 Fe1 O1 81.25(6) .
O2 Fe1 O1 62.55(5) .
N1 Fe1 P3 91.98(5) .
O2 Fe1 P3 164.19(4) .
O1 Fe1 P3 102.05(4) .
N1 Fe1 P1 94.81(5) .
O2 Fe1 P1 103.57(4) .
O1 Fe1 P1 165.87(4) .
P3 Fe1 P1 91.607(19) .
N1 Fe1 P2 176.00(5) .
O2 Fe1 P2 94.73(4) .
O1 Fe1 P2 94.93(4) .
P3 Fe1 P2 89.979(19) .
P1 Fe1 P2 88.616(19) .
N1 Fe1 C52 78.71(6) .
O2 Fe1 C52 31.31(5) .
O1 Fe1 C52 31.33(5) .
P3 Fe1 C52 133.07(5) .
P1 Fe1 C52 134.64(5) .
P2 Fe1 C52 97.41(4) .
Fe1 N1 H1N 122.4(13) .
Fe1 N1 H2N 107.6(13) .
H1N N1 H2N 106.5(18) .
Fe1 N1 H3N 109.6(13) .
H1N N1 H3N 108.1(18) .
H2N N1 H3N 100.4(18) .
C52 O1 Fe1 88.87(11) .
C52 O2 Fe1 89.84(10) .
O2 C52 O1 118.41(16) .
O2 C52 C53 119.88(17) .
O1 C52 C53 121.70(17) .
O2 C52 Fe1 58.85(9) .
O1 C52 Fe1 59.80(9) .
C53 C52 Fe1 173.90(14) .
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 .
C1 B1 C8 110.23(14) .
C1 B1 C7 111.70(14) .
C8 B1 C7 109.31(14) .
C1 B1 C9 104.65(13) .
C8 B1 C9 111.14(14) .
C7 B1 C9 109.75(14) .
C6 C1 C2 115.02(16) .
C6 C1 B1 121.41(15) .
C2 C1 B1 123.21(16) .
C3 C2 C1 122.72(17) .
C3 C2 H2 118.6 .
C1 C2 H2 118.6 .
C4 C3 C2 120.17(18) .
C4 C3 H3 119.9 .
C2 C3 H3 119.9 .
C3 C4 C5 119.11(17) .
C3 C4 H4 120.4 .
C5 C4 H4 120.4 .
C6 C5 C4 119.97(18) .
C6 C5 H5 120.0 .
C4 C5 H5 120.0 .
C5 C6 C1 123.01(17) .
C5 C6 H6 118.5 .
C1 C6 H6 118.5 .
B1 C7 P1 113.79(12) .
B1 C7 H7A 108.8 .
P1 C7 H7A 108.8 .
B1 C7 H7B 108.8 .
P1 C7 H7B 108.8 .
H7A C7 H7B 107.7 .
C7 P1 C17 102.90(8) .
C7 P1 C10 102.87(8) .
C17 P1 C10 101.62(8) .
C7 P1 Fe1 116.10(6) .
C17 P1 Fe1 114.57(6) .
C10 P1 Fe1 116.72(6) .
C11 C10 P1 120.09(13) .
C11 C10 H10A 107.3 .
P1 C10 H10A 107.3 .
C11 C10 H10B 107.3 .
P1 C10 H10B 107.3 .
H10A C10 H10B 106.9 .
C16 C11 C12 109.33(15) .
C16 C11 C10 114.64(15) .
C12 C11 C10 109.58(15) .
C16 C11 H11 107.7 .
C12 C11 H11 107.7 .
C10 C11 H11 107.7 .
C11 C12 C13 112.30(16) .
C11 C12 H12A 109.1 .
C13 C12 H12A 109.1 .
C11 C12 H12B 109.1 .
C13 C12 H12B 109.1 .
H12A C12 H12B 107.9 .
C14 C13 C12 112.21(17) .
C14 C13 H13A 109.2 .
C12 C13 H13A 109.2 .
C14 C13 H13B 109.2 .
C12 C13 H13B 109.2 .
H13A C13 H13B 107.9 .
C13 C14 C15 110.80(17) .
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 110.99(17) .
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 111.26(16) .
C11 C16 H16A 109.4 .
C15 C16 H16A 109.4 .
C11 C16 H16B 109.4 .
C15 C16 H16B 109.4 .
H16A C16 H16B 108.0 .
C18 C17 P1 118.66(12) .
C18 C17 H17A 107.6 .
P1 C17 H17A 107.6 .
C18 C17 H17B 107.6 .
P1 C17 H17B 107.6 .
H17A C17 H17B 107.1 .
C19 C18 C23 109.58(15) .
C19 C18 C17 110.97(15) .
C23 C18 C17 112.49(15) .
C19 C18 H18 107.9 .
C23 C18 H18 107.9 .
C17 C18 H18 107.9 .
C18 C19 C20 112.10(16) .
C18 C19 H19A 109.2 .
C20 C19 H19A 109.2 .
C18 C19 H19B 109.2 .
C20 C19 H19B 109.2 .
H19A C19 H19B 107.9 .
C21 C20 C19 110.82(17) .
C21 C20 H20A 109.5 .
C19 C20 H20A 109.5 .
C21 C20 H20B 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 108.1 .
C22 C21 C20 110.83(17) .
C22 C21 H21A 109.5 .
C20 C21 H21A 109.5 .
C22 C21 H21B 109.5 .
C20 C21 H21B 109.5 .
H21A C21 H21B 108.1 .
C21 C22 C23 111.66(16) .
C21 C22 H22A 109.3 .
C23 C22 H22A 109.3 .
C21 C22 H22B 109.3 .
C23 C22 H22B 109.3 .
H22A C22 H22B 107.9 .
C22 C23 C18 111.65(16) .
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 115.21(12) .
B1 C8 H8A 108.5 .
P2 C8 H8A 108.5 .
B1 C8 H8B 108.5 .
P2 C8 H8B 108.5 .
H8A C8 H8B 107.5 .
C8 P2 C24 104.06(8) .
C8 P2 C31 100.37(8) .
C24 P2 C31 104.09(8) .
C8 P2 Fe1 114.87(6) .
C24 P2 Fe1 114.25(6) .
C31 P2 Fe1 117.34(6) .
C25 C24 P2 120.56(12) .
C25 C24 H24A 107.2 .
P2 C24 H24A 107.2 .
C25 C24 H24B 107.2 .
P2 C24 H24B 107.2 .
H24A C24 H24B 106.8 .
C30 C25 C26 109.33(15) .
C30 C25 C24 109.83(14) .
C26 C25 C24 113.29(15) .
C30 C25 H25 108.1 .
C26 C25 H25 108.1 .
C24 C25 H25 108.1 .
C27 C26 C25 111.91(16) .
C27 C26 H26A 109.2 .
C25 C26 H26A 109.2 .
C27 C26 H26B 109.2 .
C25 C26 H26B 109.2 .
H26A C26 H26B 107.9 .
C28 C27 C26 111.52(17) .
C28 C27 H27A 109.3 .
C26 C27 H27A 109.3 .
C28 C27 H27B 109.3 .
C26 C27 H27B 109.3 .
H27A C27 H27B 108.0 .
C27 C28 C29 111.59(17) .
C27 C28 H28A 109.3 .
C29 C28 H28A 109.3 .
C27 C28 H28B 109.3 .
C29 C28 H28B 109.3 .
H28A C28 H28B 108.0 .
C28 C29 C30 111.43(16) .
C28 C29 H29A 109.3 .
C30 C29 H29A 109.3 .
C28 C29 H29B 109.3 .
C30 C29 H29B 109.3 .
H29A C29 H29B 108.0 .
C29 C30 C25 112.10(16) .
C29 C30 H30A 109.2 .
C25 C30 H30A 109.2 .
C29 C30 H30B 109.2 .
C25 C30 H30B 109.2 .
H30A C30 H30B 107.9 .
C32 C31 P2 120.62(12) .
C32 C31 H31A 107.2 .
P2 C31 H31A 107.2 .
C32 C31 H31B 107.2 .
P2 C31 H31B 107.2 .
H31A C31 H31B 106.8 .
C33 C32 C31 113.59(15) .
C33 C32 C37 109.35(15) .
C31 C32 C37 110.70(15) .
C33 C32 H32 107.7 .
C31 C32 H32 107.7 .
C37 C32 H32 107.7 .
C32 C33 C34 111.71(16) .
C32 C33 H33A 109.3 .
C34 C33 H33A 109.3 .
C32 C33 H33B 109.3 .
C34 C33 H33B 109.3 .
H33A C33 H33B 107.9 .
C35 C34 C33 111.30(16) .
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 110.75(16) .
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 111.53(16) .
C35 C36 H36A 109.3 .
C37 C36 H36A 109.3 .
C35 C36 H36B 109.3 .
C37 C36 H36B 109.3 .
H36A C36 H36B 108.0 .
C36 C37 C32 112.14(16) .
C36 C37 H37A 109.2 .
C32 C37 H37A 109.2 .
C36 C37 H37B 109.2 .
C32 C37 H37B 109.2 .
H37A C37 H37B 107.9 .
B1 C9 P3 115.60(12) .
B1 C9 H9A 108.4 .
P3 C9 H9A 108.4 .
B1 C9 H9B 108.4 .
P3 C9 H9B 108.4 .
H9A C9 H9B 107.4 .
C9 P3 C45 101.88(8) .
C9 P3 C38 103.17(8) .
C45 P3 C38 101.97(8) .
C9 P3 Fe1 114.27(6) .
C45 P3 Fe1 116.45(6) .
C38 P3 Fe1 116.98(6) .
C39 C38 P3 115.90(13) .
C39 C38 H38A 108.3 .
P3 C38 H38A 108.3 .
C39 C38 H38B 108.3 .
P3 C38 H38B 108.3 .
H38A C38 H38B 107.4 .
C44 C39 C40 109.08(15) .
C44 C39 C38 113.56(15) .
C40 C39 C38 111.69(15) .
C44 C39 H39 107.4 .
C40 C39 H39 107.4 .
C38 C39 H39 107.4 .
C41 C40 C39 112.05(17) .
C41 C40 H40A 109.2 .
C39 C40 H40A 109.2 .
C41 C40 H40B 109.2 .
C39 C40 H40B 109.2 .
H40A C40 H40B 107.9 .
C42 C41 C40 111.44(18) .
C42 C41 H41A 109.3 .
C40 C41 H41A 109.3 .
C42 C41 H41B 109.3 .
C40 C41 H41B 109.3 .
H41A C41 H41B 108.0 .
C43 C42 C41 110.57(17) .
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 110.87(17) .
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 111.68(16) .
C43 C44 H44A 109.3 .
C39 C44 H44A 109.3 .
C43 C44 H44B 109.3 .
C39 C44 H44B 109.3 .
H44A C44 H44B 107.9 .
C46 C45 P3 120.39(12) .
C46 C45 H45A 107.2 .
P3 C45 H45A 107.2 .
C46 C45 H45B 107.2 .
P3 C45 H45B 107.2 .
H45A C45 H45B 106.9 .
C47 C46 C45 115.62(15) .
C47 C46 C51 109.63(15) .
C45 C46 C51 109.59(15) .
C47 C46 H46 107.2 .
C45 C46 H46 107.2 .
C51 C46 H46 107.2 .
C48 C47 C46 110.84(16) .
C48 C47 H47A 109.5 .
C46 C47 H47A 109.5 .
C48 C47 H47B 109.5 .
C46 C47 H47B 109.5 .
H47A C47 H47B 108.1 .
C49 C48 C47 111.80(17) .
C49 C48 H48A 109.3 .
C47 C48 H48A 109.3 .
C49 C48 H48B 109.3 .
C47 C48 H48B 109.3 .
H48A C48 H48B 107.9 .
C50 C49 C48 111.31(17) .
C50 C49 H49A 109.4 .
C48 C49 H49A 109.4 .
C50 C49 H49B 109.4 .
C48 C49 H49B 109.4 .
H49A C49 H49B 108.0 .
C49 C50 C51 111.27(17) .
C49 C50 H50A 109.4 .
C51 C50 H50A 109.4 .
C49 C50 H50B 109.4 .
C51 C50 H50B 109.4 .
H50A C50 H50B 108.0 .
C50 C51 C46 112.08(16) .
C50 C51 H51A 109.2 .
C46 C51 H51A 109.2 .
C50 C51 H51B 109.2 .
C46 C51 H51B 109.2 .
H51A C51 H51B 107.9 .
C3B C1B C2B 120.5(2) 3_756
C3B C1B H1B 119.8 3_756
C2B C1B H1B 119.8 .
C1B C2B C3B 119.6(2) .
C1B C2B H2B 120.2 .
C3B C2B H2B 120.2 .
C1B C3B C2B 119.9(2) 3_756
C1B C3B H3B 120.0 3_756
C2B C3B H3B 120.0 .
C2C C1C C6C 119.9(2) .
C2C C1C H1C 120.1 .
C6C C1C H1C 120.1 .
C1C C2C C3C 120.2(2) .
C1C C2C H2C 119.9 .
C3C C2C H2C 119.9 .
C4C C3C C2C 119.7(2) .
C4C C3C H3C 120.2 .
C2C C3C H3C 120.2 .
C3C C4C C5C 120.0(2) .
C3C C4C H4C 120.0 .
C5C C4C H4C 120.0 .
C6C C5C C4C 119.9(2) .
C6C C5C H5C 120.0 .
C4C C5C H5C 120.0 .
C1C C6C C5C 120.3(2) .
C1C C6C H6C 119.8 .
C5C C6C H6C 119.8 .
C2S C1S C6S 119.6(2) .
C2S C1S H1S 120.2 .
C6S C1S H1S 120.2 .
C1S C2S C3S 120.1(2) .
C1S C2S H2S 119.9 .
C3S C2S H2S 119.9 .
C4S C3S C2S 120.5(3) .
C4S C3S H3S 119.8 .
C2S C3S H3S 119.8 .
C5S C4S C3S 119.5(2) .
C5S C4S H4S 120.2 .
C3S C4S H4S 120.2 .
C4S C5S C6S 120.3(2) .
C4S C5S H5S 119.9 .
C6S C5S H5S 119.9 .
C1S C6S C5S 119.9(3) .
C1S C6S H6S 120.0 .
C5S C6S H6S 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.0603(16) .
Fe1 O2 2.0848(12) .
Fe1 O1 2.1058(13) .
Fe1 P3 2.2159(5) .
Fe1 P1 2.2333(5) .
Fe1 P2 2.2422(5) .
Fe1 C52 2.4360(18) .
N1 H1N 0.906(15) .
N1 H2N 0.893(15) .
N1 H3N 0.882(15) .
O1 C52 1.267(2) .
O2 C52 1.266(2) .
C52 C53 1.499(3) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
B1 C1 1.637(3) .
B1 C8 1.643(3) .
B1 C7 1.657(3) .
B1 C9 1.662(3) .
C1 C6 1.403(2) .
C1 C2 1.408(2) .
C2 C3 1.389(3) .
C2 H2 0.9300 .
C3 C4 1.383(3) .
C3 H3 0.9300 .
C4 C5 1.388(3) .
C4 H4 0.9300 .
C5 C6 1.388(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 P1 1.8358(18) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
P1 C17 1.8570(18) .
P1 C10 1.8623(18) .
C10 C11 1.539(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C16 1.528(3) .
C11 C12 1.528(2) .
C11 H11 0.9800 .
C12 C13 1.530(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.518(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.526(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.533(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.551(2) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.525(3) .
C18 C23 1.535(3) .
C18 H18 0.9800 .
C19 C20 1.529(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.527(3) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.522(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.524(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C8 P2 1.8290(17) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
P2 C24 1.8510(18) .
P2 C31 1.8575(17) .
C24 C25 1.540(2) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C30 1.529(2) .
C25 C26 1.530(3) .
C25 H25 0.9800 .
C26 C27 1.529(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.516(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.520(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.527(3) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.532(2) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.528(2) .
C32 C37 1.537(2) .
C32 H32 0.9800 .
C33 C34 1.528(3) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.525(3) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.522(3) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.528(3) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C9 P3 1.8162(17) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
P3 C45 1.8577(18) .
P3 C38 1.8608(18) .
C38 C39 1.551(2) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C44 1.526(3) .
C39 C40 1.532(3) .
C39 H39 0.9800 .
C40 C41 1.529(3) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.524(3) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.523(3) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.526(3) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.533(2) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.532(2) .
C46 C51 1.535(3) .
C46 H46 0.9800 .
C47 C48 1.532(3) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.529(3) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.522(3) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.526(3) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C1B C3B 1.380(3) 3_756
C1B C2B 1.383(3) .
C1B H1B 0.9300 .
C2B C3B 1.383(3) .
C2B H2B 0.9300 .
C3B C1B 1.380(3) 3_756
C3B H3B 0.9300 .
C1C C2C 1.377(3) .
C1C C6C 1.378(3) .
C1C H1C 0.9300 .
C2C C3C 1.389(3) .
C2C H2C 0.9300 .
C3C C4C 1.383(3) .
C3C H3C 0.9300 .
C4C C5C 1.383(3) .
C4C H4C 0.9300 .
C5C C6C 1.380(3) .
C5C H5C 0.9300 .
C6C H6C 0.9300 .
C1S C2S 1.374(3) .
C1S C6S 1.378(4) .
C1S H1S 0.9300 .
C2S C3S 1.378(3) .
C2S H2S 0.9300 .
C3S C4S 1.373(3) .
C3S H3S 0.9300 .
C4S C5S 1.371(4) .
C4S H4S 0.9300 .
C5S C6S 1.384(4) .
C5S H5S 0.9300 .
C6S H6S 0.9300 .
