#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100845.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_1100845
_publ_section_title
;
Stereochemical Control of Fe(II) Complexes Containing a Diphosphine
Ligand with a Pendant Nitrogen Base
;
_chemical_formula_sum            'C44 H68 B Fe N3 P4'
_chemical_formula_weight         829.55
_chemical_name_common            '[HFe(CH3CN)(PNP)(dmpm)][BPh4]'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.7990(10)
_cell_angle_beta                 95.9700(10)
_cell_angle_gamma                98.8340(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7581(5)
_cell_length_b                   12.0235(6)
_cell_length_c                   17.3035(8)
_cell_measurement_reflns_used    17440
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.79
_cell_volume                     2298.40(18)
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17440
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.427291
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
absorption correction applied
using SADABS (Blessing, R. H. Acta Crystallogr., Sect. A 1995, 51,
33-38)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.97
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.25
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         10414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.7231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                8537
_reflns_number_total             10414
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1100845
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 0.27378(2) 0.39035(2) 0.281973(17) 0.02157(10) Uani 1 1 d . . .
P1 P 0.41351(5) 0.31845(5) 0.21882(4) 0.02741(14) Uani 1 1 d . . .
P2 P 0.41923(5) 0.54105(5) 0.30210(4) 0.02876(14) Uani 1 1 d . . .
P3 P 0.16067(5) 0.48048(5) 0.36310(3) 0.02364(13) Uani 1 1 d . . .
P4 P 0.15771(5) 0.22052(5) 0.26548(3) 0.02326(13) Uani 1 1 d . . .
N2 N -0.03370(16) 0.30184(17) 0.32515(12) 0.0293(4) Uani 1 1 d . . .
N1 N 0.19063(15) 0.42361(15) 0.19202(11) 0.0247(4) Uani 1 1 d . . .
N3 N 0.3736(4) -0.1414(5) -0.4787(5) 0.216(4) Uani 1 1 d . . .
B1 B 0.1770(2) 0.2315(2) -0.17683(15) 0.0251(5) Uani 1 1 d . . .
H1 H 0.344(2) 0.367(2) 0.3533(16) 0.030(6) Uiso 1 1 d . . .
C1 C 0.14519(18) 0.45286(18) 0.14075(13) 0.0263(4) Uani 1 1 d . . .
C2 C 0.0888(2) 0.4924(2) 0.07688(14) 0.0331(5) Uani 1 1 d . . .
H2A H 0.0785 0.5736 0.0996 0.046 Uiso 1 1 calc R . .
H2B H 0.0127 0.4414 0.0541 0.046 Uiso 1 1 calc R . .
H2C H 0.1375 0.4889 0.0339 0.046 Uiso 1 1 calc R . .
C3 C 0.4861(2) 0.2036(2) 0.24008(19) 0.0460(6) Uani 1 1 d . . .
H3A H 0.4337 0.1270 0.2176 0.064 Uiso 1 1 calc R . .
H3B H 0.5064 0.2199 0.2990 0.064 Uiso 1 1 calc R . .
H3C H 0.5571 0.2024 0.2150 0.064 Uiso 1 1 calc R . .
C4 C 0.4070(2) 0.2853(3) 0.10943(16) 0.0451(6) Uani 1 1 d . . .
H4A H 0.4859 0.2864 0.0957 0.063 Uiso 1 1 calc R . .
H4B H 0.3726 0.3445 0.0907 0.063 Uiso 1 1 calc R . .
H4C H 0.3590 0.2072 0.0829 0.063 Uiso 1 1 calc R . .
C5 C 0.5254(2) 0.4527(2) 0.26065(17) 0.0386(6) Uani 1 1 d . . .
H5A H 0.5625 0.4794 0.2184 0.054 Uiso 1 1 calc R . .
H5B H 0.5853 0.4464 0.3031 0.054 Uiso 1 1 calc R . .
C6 C 0.4925(2) 0.6387(2) 0.40026(17) 0.0423(6) Uani 1 1 d . . .
H6A H 0.5670 0.6816 0.3937 0.059 Uiso 1 1 calc R . .
H6B H 0.5066 0.5923 0.4376 0.059 Uiso 1 1 calc R . .
H6C H 0.4435 0.6949 0.4224 0.059 Uiso 1 1 calc R . .
C7 C 0.4164(2) 0.6417(3) 0.2404(2) 0.0493(7) Uani 1 1 d . . .
H7A H 0.3631 0.6953 0.2587 0.069 Uiso 1 1 calc R . .
H7B H 0.3896 0.5967 0.1833 0.069 Uiso 1 1 calc R . .
H7C H 0.4949 0.6875 0.2460 0.069 Uiso 1 1 calc R . .
C8 C 0.1692(2) 0.4755(2) 0.46839(13) 0.0331(5) Uani 1 1 d . . .
H8A H 0.1162 0.5245 0.4956 0.046 Uiso 1 1 calc R . .
H8B H 0.1403 0.3934 0.4679 0.046 Uiso 1 1 calc R . .
C9 C 0.2896(2) 0.5171(3) 0.51847(16) 0.0523(8) Uani 1 1 d . . .
H9A H 0.3438 0.4714 0.4912 0.073 Uiso 1 1 calc R . .
H9B H 0.2867 0.5062 0.5724 0.073 Uiso 1 1 calc R . .
H9C H 0.3161 0.6007 0.5242 0.073 Uiso 1 1 calc R . .
C10 C 0.1680(2) 0.63750(19) 0.37084(15) 0.0309(5) Uani 1 1 d . . .
H10A H 0.2490 0.6788 0.3935 0.043 Uiso 1 1 calc R . .
H10B H 0.1525 0.6437 0.3150 0.043 Uiso 1 1 calc R . .
C11 C 0.0873(2) 0.7049(2) 0.42114(18) 0.0436(6) Uani 1 1 d . . .
H11A H 0.0060 0.6696 0.3974 0.061 Uiso 1 1 calc R . .
H11B H 0.1029 0.7873 0.4211 0.061 Uiso 1 1 calc R . .
H11C H 0.1012 0.7010 0.4771 0.061 Uiso 1 1 calc R . .
C12 C 0.00236(18) 0.4260(2) 0.33029(14) 0.0288(5) Uani 1 1 d . . .
H12A H -0.0401 0.4738 0.3692 0.040 Uiso 1 1 calc R . .
H12B H -0.0197 0.4367 0.2764 0.040 Uiso 1 1 calc R . .
C13 C -0.1610(2) 0.2729(2) 0.32118(17) 0.0415(6) Uani 1 1 d . . .
H13A H -0.1995 0.2869 0.2726 0.058 Uiso 1 1 calc R . .
H13B H -0.1840 0.3226 0.3698 0.058 Uiso 1 1 calc R . .
H13C H -0.1841 0.1899 0.3185 0.058 Uiso 1 1 calc R . .
C14 C 0.00029(18) 0.2247(2) 0.25400(14) 0.0278(4) Uani 1 1 d . . .
H14A H -0.0206 0.2518 0.2062 0.039 Uiso 1 1 calc R . .
H14B H -0.0445 0.1440 0.2434 0.039 Uiso 1 1 calc R . .
C15 C 0.1686(2) 0.1477(2) 0.34556(14) 0.0303(5) Uani 1 1 d . . .
H15A H 0.1482 0.1989 0.3954 0.042 Uiso 1 1 calc R . .
H15B H 0.1103 0.0734 0.3285 0.042 Uiso 1 1 calc R . .
C16 C 0.2885(2) 0.1193(3) 0.36618(17) 0.0413(6) Uani 1 1 d . . .
H16A H 0.3093 0.0675 0.3175 0.058 Uiso 1 1 calc R . .
H16B H 0.2865 0.0798 0.4088 0.058 Uiso 1 1 calc R . .
H16C H 0.3467 0.1925 0.3855 0.058 Uiso 1 1 calc R . .
C17 C 0.1543(2) 0.09675(19) 0.17422(14) 0.0302(5) Uani 1 1 d . . .
H17A H 0.2339 0.0795 0.1725 0.042 Uiso 1 1 calc R . .
H17B H 0.1034 0.0261 0.1791 0.042 Uiso 1 1 calc R . .
C18 C 0.1113(2) 0.1182(2) 0.09429(14) 0.0344(5) Uani 1 1 d . . .
H18A H 0.0283 0.1216 0.0911 0.048 Uiso 1 1 calc R . .
H18B H 0.1230 0.0539 0.0488 0.048 Uiso 1 1 calc R . .
H18C H 0.1551 0.1930 0.0916 0.048 Uiso 1 1 calc R . .
C19 C 0.22882(18) 0.3733(2) -0.13491(14) 0.0279(4) Uani 1 1 d . . .
C20 C 0.1780(2) 0.4571(2) -0.16191(15) 0.0337(5) Uani 1 1 d . . .
H20 H 0.1172 0.4299 -0.2071 0.040 Uiso 1 1 calc R . .
C21 C 0.2124(2) 0.5779(2) -0.12567(17) 0.0375(5) Uani 1 1 d . . .
H21 H 0.1757 0.6311 -0.1464 0.045 Uiso 1 1 calc R . .
C22 C 0.3003(2) 0.6203(2) -0.05927(17) 0.0386(6) Uani 1 1 d . . .
H22 H 0.3243 0.7026 -0.0340 0.046 Uiso 1 1 calc R . .
C23 C 0.3528(2) 0.5413(2) -0.03031(16) 0.0383(6) Uani 1 1 d . . .
H23 H 0.4131 0.5693 0.0152 0.046 Uiso 1 1 calc R . .
C24 C 0.3173(2) 0.4206(2) -0.06764(14) 0.0324(5) Uani 1 1 d . . .
H24 H 0.3547 0.3681 -0.0465 0.039 Uiso 1 1 calc R . .
C25 C 0.25137(18) 0.14832(19) -0.13902(13) 0.0271(4) Uani 1 1 d . . .
C26 C 0.3726(2) 0.1611(2) -0.13777(16) 0.0353(5) Uani 1 1 d . . .
H26 H 0.4115 0.2224 -0.1558 0.042 Uiso 1 1 calc R . .
C27 C 0.4380(2) 0.0876(3) -0.11119(18) 0.0433(6) Uani 1 1 d . . .
H27 H 0.5198 0.1004 -0.1108 0.052 Uiso 1 1 calc R . .
C28 C 0.3848(2) -0.0038(2) -0.08531(16) 0.0392(6) Uani 1 1 d . . .
H28 H 0.4292 -0.0542 -0.0673 0.047 Uiso 1 1 calc R . .
C29 C 0.2657(2) -0.0200(2) -0.08636(15) 0.0365(5) Uani 1 1 d . . .
H29 H 0.2275 -0.0825 -0.0691 0.044 Uiso 1 1 calc R . .
C30 C 0.2013(2) 0.0546(2) -0.11262(14) 0.0303(5) Uani 1 1 d . . .
H30 H 0.1195 0.0412 -0.1126 0.036 Uiso 1 1 calc R . .
C31 C 0.17706(18) 0.18809(19) -0.27557(13) 0.0267(4) Uani 1 1 d . . .
C32 C 0.1316(2) 0.0687(2) -0.31675(15) 0.0342(5) Uani 1 1 d . . .
H32 H 0.1086 0.0177 -0.2855 0.041 Uiso 1 1 calc R . .
C33 C 0.1188(2) 0.0217(2) -0.40010(15) 0.0381(5) Uani 1 1 d . . .
H33 H 0.0865 -0.0594 -0.4248 0.046 Uiso 1 1 calc R . .
C34 C 0.1531(2) 0.0931(2) -0.44753(15) 0.0372(5) Uani 1 1 d . . .
H34 H 0.1439 0.0621 -0.5050 0.045 Uiso 1 1 calc R . .
C35 C 0.2012(2) 0.2106(2) -0.40947(15) 0.0356(5) Uani 1 1 d . . .
H35 H 0.2264 0.2604 -0.4411 0.043 Uiso 1 1 calc R . .
C36 C 0.21313(19) 0.2568(2) -0.32513(14) 0.0295(5) Uani 1 1 d . . .
H36 H 0.2469 0.3375 -0.3006 0.035 Uiso 1 1 calc R . .
C37 C 0.04058(18) 0.21374(18) -0.16005(14) 0.0260(4) Uani 1 1 d . . .
C38 C 0.0143(2) 0.22160(19) -0.08152(14) 0.0296(5) Uani 1 1 d . . .
H38 H 0.0763 0.2332 -0.0386 0.035 Uiso 1 1 calc R . .
C39 C -0.0993(2) 0.2130(2) -0.06424(16) 0.0353(5) Uani 1 1 d . . .
H39 H -0.1134 0.2188 -0.0103 0.042 Uiso 1 1 calc R . .
C40 C -0.1921(2) 0.1960(2) -0.12571(18) 0.0387(6) Uani 1 1 d . . .
H40 H -0.2697 0.1895 -0.1144 0.046 Uiso 1 1 calc R . .
C41 C -0.1696(2) 0.1888(2) -0.20328(18) 0.0379(6) Uani 1 1 d . . .
H41 H -0.2322 0.1781 -0.2456 0.046 Uiso 1 1 calc R . .
C42 C -0.05548(19) 0.1972(2) -0.22022(15) 0.0310(5) Uani 1 1 d . . .
H42 H -0.0424 0.1915 -0.2743 0.037 Uiso 1 1 calc R . .
C43 C 0.3986(3) -0.0628(4) -0.4237(3) 0.0965(17) Uani 1 1 d . . .
C44 C 0.4300(3) 0.0367(3) -0.3553(3) 0.0765(12) Uani 1 1 d . . .
H44A H 0.3725 0.0877 -0.3553 0.107 Uiso 1 1 calc R . .
H44B H 0.5070 0.0801 -0.3571 0.107 Uiso 1 1 calc R . .
H44C H 0.4325 0.0119 -0.3058 0.107 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.02110(16) 0.02084(17) 0.02293(17) 0.00580(12) 0.00379(11) 0.00531(12)
P1 0.0248(3) 0.0277(3) 0.0300(3) 0.0064(2) 0.0082(2) 0.0067(2)
P2 0.0225(3) 0.0248(3) 0.0371(3) 0.0072(2) 0.0034(2) 0.0033(2)
P3 0.0231(3) 0.0235(3) 0.0233(3) 0.0041(2) 0.0029(2) 0.0068(2)
P4 0.0247(3) 0.0214(3) 0.0236(3) 0.0060(2) 0.0048(2) 0.0047(2)
N2 0.0250(9) 0.0298(10) 0.0312(10) 0.0049(8) 0.0083(7) 0.0039(7)
N1 0.0238(8) 0.0223(9) 0.0268(9) 0.0054(7) 0.0048(7) 0.0033(7)
N3 0.075(3) 0.155(5) 0.284(8) -0.150(5) -0.008(4) 0.031(3)
B1 0.0242(11) 0.0258(12) 0.0259(12) 0.0079(9) 0.0055(9) 0.0051(9)
C1 0.0248(10) 0.0238(10) 0.0293(11) 0.0065(9) 0.0044(8) 0.0038(8)
C2 0.0377(12) 0.0312(12) 0.0319(12) 0.0116(10) 0.0003(9) 0.0098(10)
C3 0.0402(14) 0.0435(15) 0.0642(18) 0.0185(14) 0.0211(13) 0.0237(12)
C4 0.0361(13) 0.0628(18) 0.0300(13) 0.0054(12) 0.0123(10) 0.0007(12)
C5 0.0239(11) 0.0363(13) 0.0495(15) 0.0033(11) 0.0072(10) 0.0035(9)
C6 0.0306(12) 0.0354(13) 0.0479(15) -0.0050(11) -0.0014(10) 0.0034(10)
C7 0.0401(14) 0.0464(16) 0.070(2) 0.0340(15) 0.0107(13) 0.0014(12)
C8 0.0414(13) 0.0364(12) 0.0230(11) 0.0070(9) 0.0073(9) 0.0134(10)
C9 0.0463(15) 0.081(2) 0.0282(13) 0.0047(14) 0.0006(11) 0.0304(15)
C10 0.0308(11) 0.0227(10) 0.0381(12) 0.0052(9) 0.0043(9) 0.0088(9)
C11 0.0484(15) 0.0327(13) 0.0508(16) 0.0052(12) 0.0126(12) 0.0199(11)
C12 0.0236(10) 0.0288(11) 0.0321(11) 0.0049(9) 0.0049(8) 0.0065(8)
C13 0.0270(11) 0.0449(15) 0.0496(15) 0.0077(12) 0.0151(10) 0.0022(10)
C14 0.0245(10) 0.0272(11) 0.0305(11) 0.0068(9) 0.0044(8) 0.0036(8)
C15 0.0350(11) 0.0303(11) 0.0300(11) 0.0134(9) 0.0100(9) 0.0083(9)
C16 0.0406(13) 0.0490(15) 0.0464(15) 0.0282(13) 0.0098(11) 0.0163(12)
C17 0.0366(12) 0.0196(10) 0.0318(12) 0.0026(9) 0.0073(9) 0.0047(9)
C18 0.0403(13) 0.0309(12) 0.0270(11) 0.0019(9) 0.0065(9) 0.0033(10)
C19 0.0247(10) 0.0298(11) 0.0295(11) 0.0085(9) 0.0078(8) 0.0034(8)
C20 0.0296(11) 0.0298(12) 0.0392(13) 0.0068(10) 0.0027(9) 0.0055(9)
C21 0.0365(12) 0.0285(12) 0.0496(15) 0.0103(11) 0.0118(11) 0.0110(10)
C22 0.0354(12) 0.0274(12) 0.0476(15) 0.0010(11) 0.0160(11) 0.0016(10)
C23 0.0313(12) 0.0404(14) 0.0356(13) 0.0034(11) 0.0048(10) -0.0015(10)
C24 0.0298(11) 0.0348(12) 0.0307(12) 0.0081(10) 0.0042(9) 0.0033(9)
C25 0.0265(10) 0.0285(11) 0.0258(10) 0.0055(9) 0.0055(8) 0.0072(8)
C26 0.0287(11) 0.0404(13) 0.0407(13) 0.0146(11) 0.0112(10) 0.0094(10)
C27 0.0283(12) 0.0522(16) 0.0512(16) 0.0119(13) 0.0082(11) 0.0176(11)
C28 0.0432(13) 0.0383(14) 0.0378(13) 0.0080(11) 0.0033(10) 0.0204(11)
C29 0.0426(13) 0.0311(12) 0.0387(13) 0.0117(10) 0.0071(10) 0.0126(10)
C30 0.0286(11) 0.0294(11) 0.0335(12) 0.0084(9) 0.0066(9) 0.0075(9)
C31 0.0221(9) 0.0296(11) 0.0283(11) 0.0079(9) 0.0047(8) 0.0049(8)
C32 0.0365(12) 0.0320(12) 0.0324(12) 0.0085(10) 0.0089(10) 0.0007(10)
C33 0.0369(12) 0.0364(13) 0.0335(13) 0.0011(10) 0.0071(10) 0.0002(10)
C34 0.0308(11) 0.0509(15) 0.0269(11) 0.0065(11) 0.0051(9) 0.0074(11)
C35 0.0277(11) 0.0502(15) 0.0340(12) 0.0205(11) 0.0075(9) 0.0054(10)
C36 0.0252(10) 0.0309(11) 0.0327(12) 0.0113(9) 0.0039(8) 0.0028(9)
C37 0.0253(10) 0.0204(10) 0.0328(11) 0.0079(9) 0.0061(8) 0.0045(8)
C38 0.0311(11) 0.0232(10) 0.0353(12) 0.0076(9) 0.0091(9) 0.0070(9)
C39 0.0390(13) 0.0250(11) 0.0445(14) 0.0086(10) 0.0191(10) 0.0079(9)
C40 0.0276(11) 0.0274(12) 0.0624(17) 0.0110(11) 0.0170(11) 0.0063(9)
C41 0.0264(11) 0.0281(12) 0.0566(16) 0.0090(11) 0.0011(10) 0.0068(9)
C42 0.0296(11) 0.0282(11) 0.0357(12) 0.0103(9) 0.0040(9) 0.0058(9)
C43 0.0470(19) 0.065(2) 0.140(4) -0.034(3) 0.004(2) 0.0192(18)
C44 0.062(2) 0.054(2) 0.096(3) -0.006(2) -0.007(2) 0.0241(17)
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'
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'