#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:25:18 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560172.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_1560172
loop_
_publ_author_name
'Wang, Chi-Hsien'
'Chen, Kai-Jen'
'Wu, Tsung-Huan'
'Chang, Hung-Kai'
'Tsuchido, Yoshitaka'
'Sei, Yoshihisa'
'Chen, Pei-Lin'
'Horie, Masaki'
_publ_section_title
;
 Ring rotation of ferrocene in interlocked molecules in single crystals
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3871
_journal_page_last               3875
_journal_paper_doi               10.1039/D0SC06876D
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C12 H16 Fe N, F6 P, C H2 Cl2, C20 H24 O6'
_chemical_formula_sum            'C33 H42 Cl2 F6 Fe N O6 P'
_chemical_formula_weight         820.42
_chemical_name_systematic
'[ferrocenylmethyl(methy) ammonium hexafluorophosphate][dibenzo[18]crown-6 ether]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2020-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                95.109(2)
_cell_angle_beta                 95.249(2)
_cell_angle_gamma                104.806(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8091(3)
_cell_length_b                   11.5747(4)
_cell_length_c                   16.7136(5)
_cell_measurement_reflns_used    13696
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      75.7460
_cell_measurement_theta_min      4.4560
_cell_volume                     1814.42(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9570
_diffrn_measured_fraction_theta_max 0.9570
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -56.00   0.50    0.05    --  -46.57 152.00-176.00   52
  2  ω    -99.00 -73.00   0.50    0.10    -- -102.00  77.00-150.00   52
  3  ω   -107.00 -30.00   0.50    0.10    -- -102.00 108.00-178.12  154
  4  ω    -23.00  29.00   0.50    0.05    --  -46.57  19.00-150.00  104
  5  ω    -24.00  18.00   0.50    0.05    --  -46.57  19.00-180.00   84
  6  ω     64.00  93.00   0.50    0.05    --   46.57 152.00-176.00   58
  7  ω     60.00 163.00   0.50    0.10    --  104.61 152.00-176.00  206
  8  ω    110.00 135.00   0.50    0.10    --  104.61 121.00  23.00   50
  9  ω     92.00 168.00   0.50    0.10    --  104.61  45.00 120.00  152
 10  ω     74.00 100.00   0.50    0.10    --  104.61 -94.00 -30.00   52
 11  ω     47.00  72.00   0.50    0.10    --  104.61-121.00 -59.00   50
 12  ω     35.00  61.00   0.50    0.10    --  104.61 -61.00 -60.00   52
 13  ω     35.00  69.00   0.50    0.10    --  104.61 -61.00 -30.00   68
 14  ω     32.00 100.00   0.50    0.10    --  104.61 -94.00 -60.00  136
 15  ω     33.00  59.00   0.50    0.10    --  104.61 -61.00   0.00   52
 16  ω     32.00  68.00   0.50    0.10    --  104.61 -61.00  90.00   72
 17  ω     37.00 104.00   0.50    0.10    --  104.61 -94.00 150.00  134
 18  ω     67.00  93.00   0.50    0.10    --  104.61 -77.00 150.00   52
 19  ω     40.00  71.00   0.50    0.10    --  104.61 -61.00 150.00   62
 20  ω     32.00  57.00   0.50    0.10    --  104.61 -77.00 150.00   50
 21  ω     32.00  88.00   0.50    0.10    --  104.61-125.00  90.00  112
 22  ω    104.00 129.00   0.50    0.10    --  104.61-152.00 140.00   50
 23  ω     57.00  97.00   0.50    0.05    --   46.57-152.00 140.00   80
 24  ω     28.00  53.00   0.50    0.05    --   46.57-121.00 -59.00   50
 25  ω     -8.00  28.00   0.50    0.05    --   46.57 -19.00-150.00   72
 26  ω     95.00 121.00   0.50    0.10    --  104.61  15.00-150.00   52
 27  ω    138.00 178.00   0.50    0.10    --  104.61  15.00-150.00   80
 28  ω    -22.00  21.00   0.50    0.05    --  -46.57  19.00  90.00   86
 29  ω    -27.00  25.00   0.50    0.05    --   46.57 -19.00   0.00  104
 30  ω    -89.00 -63.00   0.50    0.05    --  -46.57-152.00 140.00   52
 31  ω    -86.00 -58.00   0.50    0.10    -- -102.00-152.00 140.00   56
 32  ω   -118.00 -82.00   0.50    0.05    --  -46.57-125.00  90.00   72
 33  ω   -100.00 -74.00   0.50    0.05    --  -46.57-125.00 -30.00   52
 34  ω   -132.00 -89.00   0.50    0.10    -- -102.00 -30.00   0.00   86
 35  ω   -150.00-125.00   0.50    0.10    -- -102.00-121.00 -59.00   50
 36  ω   -168.00 -90.00   0.50    0.10    -- -102.00 -45.00 -60.00  156
 37  ω   -159.00-134.00   0.50    0.10    -- -102.00 -30.00   0.00   50
 38  ω    -68.00 -35.00   0.50    0.10    -- -102.00  61.00  30.00   66
 39  ω    -92.00 -12.00   0.50    0.05    --  -46.57 121.00  23.00  160
 40  ω    -69.00 -44.00   0.50    0.10    -- -102.00  61.00 150.00   50
 41  ω   -105.00 -80.00   0.50    0.10    -- -102.00 121.00  23.00   50
 42  ω   -106.00 -58.00   0.50    0.10    -- -102.00 105.00 -80.91   96
 43  ω   -127.00 -80.00   0.50    0.10    -- -102.00 152.00-176.00   94
 44  ω   -173.00 -89.00   0.50    0.10    -- -102.00 -45.00-150.00  168
 45  ω   -120.00 -89.00   0.50    0.10    -- -102.00-152.00 140.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23738
_diffrn_reflns_theta_full        76.2193
_diffrn_reflns_theta_max         76.22
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    5.769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.5016
_exptl_crystal_description       Lump
_exptl_crystal_F_000             850.6197
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, diethylether'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.6804
_refine_diff_density_min         -0.6006
_refine_diff_density_rms         0.0805
_refine_ls_d_res_high            0.7938
_refine_ls_d_res_low             11.1138
_refine_ls_goodness_of_fit_ref   1.0059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0059
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.0076
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0996P)²+0.7265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6430
_reflns_number_total             7286
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0sc06876d3.cif
_cod_data_source_block           200317_horie_7_0
_cod_depositor_comments
'Adding full bibliography for 1560152--1560177.cif.'
_cod_database_code               1560172
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C00M(H00m,H00n), C00Q(H00a,H00b), C00R(H00c,H00d), C00U(H00e,
 H00f), C00W(H00g,H00h), C010(H01a,H01b), C016(H01c,H01d), C017(H01e,H01f),
 C01E(H01k,H01l), C00Z(H00i,H00j)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00k), C00L(H00L), C00O(H00O), C00T(H00T), C00V(H00V), C00X(H00X),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C018(H018),
 C019(H019), C01A(H01h), C01B(H01i), C01C(H01j), C01D(H01g)
2.c Idealised Me refined as rotating group:
 C00S(H00p,H00q,H00r)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Fe01 Fe -0.28863(4) 0.25345(4) 0.06807(2) 0.03827(13) Uani 1.000000 .
P002 P 0.79113(8) 0.73369(7) 0.21843(5) 0.04914(19) Uani 1.000000 .
Cl03 Cl 0.67961(16) 0.97995(12) 0.42865(9) 0.1037(4) Uani 1.000000 .
Cl04 Cl 0.46229(15) 0.98099(12) 0.29850(10) 0.1104(5) Uani 1.000000 .
O10 O 0.27473(19) 0.37210(17) 0.19986(11) 0.0426(4) Uani 1.000000 .
O11 O 0.1669(2) 0.17536(16) 0.26227(10) 0.0410(4) Uani 1.000000 .
O007 O 0.1867(2) 0.41459(17) 0.48495(11) 0.0450(4) Uani 1.000000 .
O008 O 0.0216(2) 0.18833(16) 0.39728(11) 0.0444(4) Uani 1.000000 .
O009 O 0.2025(2) 0.58251(17) 0.25299(12) 0.0503(5) Uani 1.000000 .
O00A O 0.2260(2) 0.61673(18) 0.42189(13) 0.0555(5) Uani 1.000000 .
N1 N 0.0048(2) 0.37993(19) 0.29319(13) 0.0387(5) Uani 1.000000 .
H1a H 0.0208(2) 0.30893(19) 0.30271(13) 0.0464(5) Uiso 1.000000 R
H1b H 0.0889(2) 0.43598(19) 0.30160(13) 0.0464(5) Uiso 1.000000 R
F00C F 0.8954(3) 0.8035(2) 0.29727(14) 0.0846(7) Uani 1.000000 .
F00D F 0.7783(3) 0.8592(2) 0.19232(15) 0.0899(8) Uani 1.000000 .
F00E F 0.8087(4) 0.6124(2) 0.24820(18) 0.1021(9) Uani 1.000000 .
F00F F 0.6636(3) 0.7294(3) 0.2718(2) 0.1006(9) Uani 1.000000 .
C20 C 0.1835(2) 0.1616(2) 0.18127(14) 0.0373(5) Uani 1.000000 .
C00H C -0.1879(3) 0.2715(2) 0.18149(15) 0.0364(5) Uani 1.000000 .
F1 F 0.6865(4) 0.6666(3) 0.14206(19) 0.1113(11) Uani 1.000000 .
C00J C -0.3314(3) 0.2777(2) 0.18384(16) 0.0406(5) Uani 1.000000 .
H00k H -0.3596(3) 0.3425(2) 0.20718(16) 0.0487(7) Uiso 1.000000 R
F00K F 0.9216(3) 0.7436(4) 0.16988(19) 0.1179(11) Uani 1.000000 .
C00L C -0.1937(3) 0.1564(2) 0.14009(16) 0.0417(6) Uani 1.000000 .
H00L H -0.1159(3) 0.1277(2) 0.12991(16) 0.0500(7) Uiso 1.000000 R
C00M C -0.0563(3) 0.3713(2) 0.20619(16) 0.0401(5) Uani 1.000000 .
H00m H -0.0772(3) 0.4468(2) 0.19685(16) 0.0482(6) Uiso 1.000000 R
H00n H 0.0151(3) 0.3605(2) 0.17186(16) 0.0482(6) Uiso 1.000000 R
C00N C 0.2396(3) 0.2682(3) 0.14771(15) 0.0405(6) Uani 1.000000 .
C00O C 0.1462(3) 0.0519(3) 0.13310(18) 0.0482(6) Uani 1.000000 .
H00O H 0.1098(3) -0.0191(3) 0.15498(18) 0.0579(8) Uiso 1.000000 R
C00P C 0.2969(3) 0.5078(3) 0.52223(15) 0.0415(5) Uani 1.000000 .
C00Q C 0.0954(3) 0.0994(3) 0.38302(17) 0.0481(6) Uani 1.000000 .
H00a H 0.1928(3) 0.1291(3) 0.40831(17) 0.0577(8) Uiso 1.000000 R
H00b H 0.0508(3) 0.0277(3) 0.40664(17) 0.0577(8) Uiso 1.000000 R
C00R C 0.0937(3) 0.0692(2) 0.29405(17) 0.0448(6) Uani 1.000000 .
H00c H -0.0034(3) 0.0415(2) 0.26820(17) 0.0538(7) Uiso 1.000000 R
H00d H 0.1403(3) 0.0057(2) 0.28390(17) 0.0538(7) Uiso 1.000000 R
C00S C -0.0892(3) 0.4115(3) 0.35120(17) 0.0464(6) Uani 1.000000 .
H00p H -0.119(2) 0.4803(13) 0.3362(8) 0.0695(9) Uiso 1.000000 GR
H00q H -0.1711(12) 0.3447(8) 0.3503(10) 0.0695(9) Uiso 1.000000 GR
H00r H -0.0386(8) 0.430(2) 0.4047(3) 0.0695(9) Uiso 1.000000 GR
C00T C -0.3377(3) 0.0936(2) 0.11732(18) 0.0466(6) Uani 1.000000 .
H00T H -0.3710(3) 0.0168(2) 0.08939(18) 0.0559(7) Uiso 1.000000 R
C00U C 0.1606(4) 0.3054(3) 0.52142(17) 0.0543(7) Uani 1.000000 .
H00e H 0.2370(4) 0.2675(3) 0.51463(17) 0.0652(9) Uiso 1.000000 R
H00f H 0.1559(4) 0.3220(3) 0.57887(17) 0.0652(9) Uiso 1.000000 R
C00V C -0.4228(3) 0.1685(3) 0.14463(18) 0.0470(6) Uani 1.000000 .
H00V H -0.5216(3) 0.1489(3) 0.13783(18) 0.0564(8) Uiso 1.000000 R
C00W C 0.0223(4) 0.2235(3) 0.48134(17) 0.0541(7) Uani 1.000000 .
H00g H -0.0521(4) 0.2637(3) 0.48787(17) 0.0649(9) Uiso 1.000000 R
H00h H 0.0002(4) 0.1517(3) 0.50878(17) 0.0649(9) Uiso 1.000000 R
C00X C 0.2535(3) 0.2631(3) 0.06566(17) 0.0541(7) Uani 1.000000 .
H00X H 0.2885(3) 0.3335(3) 0.04277(17) 0.0649(9) Uiso 1.000000 R
C00Y C 0.3155(3) 0.6170(3) 0.49003(16) 0.0440(6) Uani 1.000000 .
C00Z C 0.3389(3) 0.5854(3) 0.2296(2) 0.0578(8) Uani 1.000000 .
C010 C 0.3228(3) 0.4836(3) 0.1657(2) 0.0559(8) Uani 1.000000 .
H01a H 0.4131(3) 0.4875(3) 0.1453(2) 0.0671(9) Uiso 1.000000 R
H01b H 0.2546(3) 0.4881(3) 0.1211(2) 0.0671(9) Uiso 1.000000 R
C011 C 0.3854(4) 0.5007(3) 0.58966(19) 0.0579(8) Uani 1.000000 .
H011 H 0.3756(4) 0.4276(3) 0.61058(19) 0.0694(9) Uiso 1.000000 R
C012 C 0.1644(3) 0.0499(4) 0.05082(19) 0.0594(8) Uani 1.000000 .
H012 H 0.1413(3) -0.0233(4) 0.01819(19) 0.0713(10) Uiso 1.000000 R
C013 C 0.4188(4) 0.7172(3) 0.5278(2) 0.0615(8) Uani 1.000000 .
H013 H 0.4308(4) 0.7907(3) 0.5072(2) 0.0738(10) Uiso 1.000000 R
C014 C 0.2153(4) 0.1534(4) 0.01796(19) 0.0633(9) Uani 1.000000 .
H014 H 0.2244(4) 0.1504(4) -0.03702(19) 0.0760(11) Uiso 1.000000 R
C015 C 0.5046(4) 0.7078(4) 0.5969(2) 0.0711(10) Uani 1.000000 .
H015 H 0.5730(4) 0.7753(4) 0.6226(2) 0.0853(12) Uiso 1.000000 R
C016 C 0.1879(4) 0.6904(3) 0.2975(2) 0.0599(8) Uani 1.000000 .
H01c H 0.2178(4) 0.7575(3) 0.2664(2) 0.0718(10) Uiso 1.000000 R
H01d H 0.0886(4) 0.6811(3) 0.3040(2) 0.0718(10) Uiso 1.000000 R
C017 C 0.2717(4) 0.7185(3) 0.3776(2) 0.0605(8) Uani 1.000000 .
H01e H 0.2566(4) 0.7901(3) 0.4060(2) 0.0726(10) Uiso 1.000000 R
H01f H 0.3721(4) 0.7330(3) 0.3720(2) 0.0726(10) Uiso 1.000000 R
C018 C -0.4086(4) 0.2800(4) -0.0322(2) 0.0678(10) Uani 1.000000 .
H018 H -0.5066(4) 0.2508(4) -0.0443(2) 0.0814(12) Uiso 1.000000 R
C019 C -0.3084(4) 0.2215(4) -0.0555(2) 0.0687(10) Uani 1.000000 .
H019 H -0.3279(4) 0.1464(4) -0.0856(2) 0.0825(11) Uiso 1.000000 R
C01A C -0.3358(5) 0.3914(4) 0.0132(2) 0.0735(11) Uani 1.000000 .
H01h H -0.3771(5) 0.4481(4) 0.0365(2) 0.0883(13) Uiso 1.000000 R
C01B C -0.1727(4) 0.2958(5) -0.0259(2) 0.0771(12) Uani 1.000000 .
H01i H -0.0867(4) 0.2787(5) -0.0331(2) 0.0925(14) Uiso 1.000000 R
C01C C -0.1898(5) 0.4005(4) 0.0165(2) 0.0767(12) Uani 1.000000 .
H01j H -0.1170(5) 0.4648(4) 0.0423(2) 0.0921(14) Uiso 1.000000 R
C01D C 0.4889(4) 0.6014(4) 0.6265(2) 0.0701(10) Uani 1.000000 .
H01g H 0.5479(4) 0.5954(4) 0.6719(2) 0.0841(12) Uiso 1.000000 R
C01E C 0.6434(5) 1.0165(4) 0.3311(3) 0.0841(12) Uani 1.000000 .
H01k H 0.6840(5) 1.1020(4) 0.3302(3) 0.1009(14) Uiso 1.000000 R
H01l H 0.6887(5) 0.9737(4) 0.2938(3) 0.1009(14) Uiso 1.000000 R
H00i H 0.3788(3) 0.6610(3) 0.2090(2) 0.0693(9) Uiso 1.000000 R
H00j H 0.4022(3) 0.5781(3) 0.2758(2) 0.0693(9) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe -1.15373 3.21308 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
_geom_angle_publ_flag
C00J Fe01 C00H 41.39(10) . . ?
C00L Fe01 C00H 41.27(10) . . ?
C00L Fe01 C00J 68.99(10) . . ?
C00T Fe01 C00H 68.91(11) . . ?
C00T Fe01 C00J 68.51(11) . . ?
C00T Fe01 C00L 40.40(11) . . ?
C00V Fe01 C00H 68.94(10) . . ?
C00V Fe01 C00J 40.54(12) . . ?
C00V Fe01 C00L 68.31(11) . . ?
C00V Fe01 C00T 40.57(12) . . ?
C018 Fe01 C00H 162.44(15) . . ?
C018 Fe01 C00J 125.47(13) . . ?
C018 Fe01 C00L 155.41(15) . . ?
C018 Fe01 C00T 121.22(15) . . ?
C018 Fe01 C00V 108.51(13) . . ?
C019 Fe01 C00H 155.11(13) . . ?
C019 Fe01 C00J 163.15(14) . . ?
C019 Fe01 C00L 121.66(14) . . ?
C019 Fe01 C00T 110.15(15) . . ?
C019 Fe01 C00V 127.57(15) . . ?
C019 Fe01 C018 39.72(15) . . ?
C01A Fe01 C00H 124.33(15) . . ?
C01A Fe01 C00J 105.88(14) . . ?
C01A Fe01 C00L 163.00(16) . . ?
C01A Fe01 C00T 154.42(16) . . ?
C01A Fe01 C00V 119.02(14) . . ?
C01A Fe01 C018 40.49(17) . . ?
C01A Fe01 C019 67.66(17) . . ?
C01B Fe01 C00H 119.60(13) . . ?
C01B Fe01 C00J 153.64(16) . . ?
C01B Fe01 C00L 109.27(14) . . ?
C01B Fe01 C00T 128.23(17) . . ?
C01B Fe01 C00V 165.17(18) . . ?
C01B Fe01 C018 67.21(15) . . ?
C01B Fe01 C019 40.18(17) . . ?
C01B Fe01 C01A 67.71(17) . . ?
C01C Fe01 C00H 106.38(14) . . ?
C01C Fe01 C00J 118.33(16) . . ?
C01C Fe01 C00L 126.62(15) . . ?
C01C Fe01 C00T 164.58(17) . . ?
C01C Fe01 C00V 153.00(17) . . ?
C01C Fe01 C018 67.55(16) . . ?
C01C Fe01 C019 67.57(17) . . ?
C01C Fe01 C01A 40.31(18) . . ?
C01C Fe01 C01B 40.23(19) . . ?
F00D P002 F00C 89.25(14) . . ?
F00E P002 F00C 87.96(15) . . ?
F00E P002 F00D 177.21(16) . . ?
F00F P002 F00C 86.93(16) . . ?
F00F P002 F00D 89.95(15) . . ?
F00F P002 F00E 89.82(17) . . ?
F1 P002 F00C 178.70(18) . . ?
F1 P002 F00D 90.15(15) . . ?
F1 P002 F00E 92.63(16) . . ?
F1 P002 F00F 91.92(19) . . ?
F00K P002 F00C 89.90(17) . . ?
F00K P002 F00D 89.08(18) . . ?
F00K P002 F00E 91.00(18) . . ?
F00K P002 F00F 176.70(19) . . ?
F00K P002 F1 91.2(2) . . ?
C010 O10 C00N 117.1(2) . . ?
C00R O11 C20 115.7(2) . . ?
C00U O007 C00P 116.6(2) . . ?
C00W O008 C00Q 112.6(2) . . ?
C016 O009 C00Z 116.7(2) . . ?
C017 O00A C00Y 114.4(2) . . ?
C00S N1 C00M 113.12(19) . . ?
C00N C20 O11 115.7(2) . . ?
C00O C20 O11 124.2(3) . . ?
C00O C20 C00N 120.1(2) . . ?
C00J C00H Fe01 69.45(14) . . ?
C00L C00H Fe01 69.86(14) . . ?
C00L C00H C00J 107.0(2) . . ?
C00M C00H Fe01 119.27(17) . . ?
C00M C00H C00J 127.0(2) . . ?
C00M C00H C00L 125.4(2) . . ?
C00H C00J Fe01 69.15(14) . . ?
C00V C00J Fe01 70.63(16) . . ?
C00V C00J C00H 108.3(2) . . ?
C00H C00L Fe01 68.87(14) . . ?
C00T C00L Fe01 70.48(15) . . ?
C00T C00L C00H 108.5(2) . . ?
C00H C00M N1 114.5(2) . . ?
C20 C00N O10 116.1(2) . . ?
C00X C00N O10 124.4(3) . . ?
C00X C00N C20 119.5(3) . . ?
C012 C00O C20 118.8(3) . . ?
C00Y C00P O007 116.4(2) . . ?
C011 C00P O007 124.4(3) . . ?
C011 C00P C00Y 119.1(3) . . ?
C00R C00Q O008 109.8(2) . . ?
C00Q C00R O11 108.0(2) . . ?
C00L C00T Fe01 69.12(15) . . ?
C00V C00T Fe01 69.58(16) . . ?
C00V C00T C00L 108.0(2) . . ?
C00W C00U O007 108.3(2) . . ?
C00J C00V Fe01 68.82(15) . . ?
C00T C00V Fe01 69.84(16) . . ?
C00T C00V C00J 108.2(2) . . ?
C00U C00W O008 114.2(2) . . ?
C014 C00X C00N 120.0(3) . . ?
C00P C00Y O00A 115.9(2) . . ?
C013 C00Y O00A 124.5(3) . . ?
C013 C00Y C00P 119.6(3) . . ?
C010 C00Z O009 108.2(2) . . ?
C00Z C010 O10 108.8(2) . . ?
C01D C011 C00P 120.7(3) . . ?
C014 C012 C00O 121.0(3) . . ?
C015 C013 C00Y 119.9(3) . . ?
C012 C014 C00X 120.5(3) . . ?
C01D C015 C013 120.3(3) . . ?
C017 C016 O009 112.9(3) . . ?
C016 C017 O00A 107.7(3) . . ?
C019 C018 Fe01 70.09(19) . . ?
C01A C018 Fe01 69.41(19) . . ?
C01A C018 C019 108.3(3) . . ?
C018 C019 Fe01 70.19(19) . . ?
C01B C019 Fe01 69.7(2) . . ?
C01B C019 C018 108.1(4) . . ?
C018 C01A Fe01 70.1(2) . . ?
C01C C01A Fe01 69.7(2) . . ?
C01C C01A C018 107.3(4) . . ?
C019 C01B Fe01 70.1(2) . . ?
C01C C01B Fe01 69.6(2) . . ?
C01C C01B C019 108.0(3) . . ?
C01A C01C Fe01 70.0(2) . . ?
C01B C01C Fe01 70.2(2) . . ?
C01B C01C C01A 108.2(4) . . ?
C015 C01D C011 120.3(3) . . ?
Cl04 C01E Cl03 112.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C00H 2.024(2) . ?
Fe01 C00J 2.028(3) . ?
Fe01 C00L 2.037(3) . ?
Fe01 C00T 2.055(3) . ?
Fe01 C00V 2.051(3) . ?
Fe01 C018 2.050(3) . ?
Fe01 C019 2.049(3) . ?
Fe01 C01A 2.041(3) . ?
Fe01 C01B 2.044(3) . ?
Fe01 C01C 2.037(3) . ?
P002 F00C 1.605(2) . ?
P002 F00D 1.585(2) . ?
P002 F00E 1.576(2) . ?
P002 F00F 1.595(3) . ?
P002 F1 1.569(3) . ?
P002 F00K 1.562(3) . ?
Cl03 C01E 1.748(5) . ?
Cl04 C01E 1.741(5) . ?
O10 C00N 1.368(3) . ?
O10 C010 1.443(3) . ?
O11 C20 1.378(3) . ?
O11 C00R 1.429(3) . ?
O007 C00P 1.372(3) . ?
O007 C00U 1.427(3) . ?
O008 C00Q 1.418(3) . ?
O008 C00W 1.426(3) . ?
O009 C00Z 1.421(4) . ?
O009 C016 1.442(4) . ?
O00A C00Y 1.372(3) . ?
O00A C017 1.444(4) . ?
N1 C00M 1.506(3) . ?
N1 C00S 1.482(3) . ?
C20 C00N 1.405(4) . ?
C20 C00O 1.385(4) . ?
C00H C00J 1.432(3) . ?
C00H C00L 1.431(4) . ?
C00H C00M 1.492(4) . ?
C00J C00V 1.413(4) . ?
C00L C00T 1.413(4) . ?
C00N C00X 1.388(4) . ?
C00O C012 1.402(4) . ?
C00P C00Y 1.393(4) . ?
C00P C011 1.381(4) . ?
C00Q C00R 1.494(4) . ?
C00T C00V 1.424(4) . ?
C00U C00W 1.500(5) . ?
C00X C014 1.382(5) . ?
C00Y C013 1.387(4) . ?
C00Z C010 1.484(5) . ?
C011 C01D 1.386(5) . ?
C012 C014 1.359(6) . ?
C013 C015 1.394(5) . ?
C015 C01D 1.346(6) . ?
C016 C017 1.469(5) . ?
C018 C019 1.392(5) . ?
C018 C01A 1.416(6) . ?
C019 C01B 1.406(6) . ?
C01A C01C 1.405(6) . ?
C01B C01C 1.403(7) . ?
