#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:25:18 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560177.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_1560177
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                95.266(2)
_cell_angle_beta                 95.190(2)
_cell_angle_gamma                104.874(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7922(2)
_cell_length_b                   11.5185(3)
_cell_length_c                   16.7041(4)
_cell_measurement_reflns_used    13299
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      75.6590
_cell_measurement_theta_min      3.9690
_cell_volume                     1800.49(8)
_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      243(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9549
_diffrn_measured_fraction_theta_max 0.9549
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -12.00   0.50    0.05    --  -46.57 121.00  23.00  126
  2  ω    -59.00 -29.00   0.50    0.07    -- -102.00  61.00  60.00   60
  3  ω    -68.00 -31.00   0.50    0.07    -- -102.00  61.00   0.00   74
  4  ω    -77.00 -51.00   0.50    0.07    -- -102.00 107.00 -75.48   52
  5  ω   -107.00 -68.00   0.50    0.05    --  -46.57 152.00-176.00   78
  6  ω   -124.00 -97.00   0.50    0.07    -- -102.00 152.00-176.00   54
  7  ω   -107.00 -81.00   0.50    0.07    -- -102.00 107.00 -75.48   52
  8  ω   -106.00 -65.00   0.50    0.07    -- -102.00 125.00 -30.00   82
  9  ω   -109.00 -29.00   0.50    0.07    -- -102.00 121.00  23.00  160
 10  ω    -24.00  13.00   0.50    0.05    --  -46.57  19.00 150.00   74
 11  ω    -73.00 -31.00   0.50    0.07    -- -102.00 106.00 175.88   84
 12  ω   -107.00 -77.00   0.50    0.07    -- -102.00 106.00 175.88   60
 13  ω   -150.00 -90.00   0.50    0.07    -- -102.00 -45.00 150.00  120
 14  ω   -115.00 -56.00   0.50    0.05    --  -46.57-152.00 140.00  118
 15  ω   -139.00 -63.00   0.50    0.07    -- -102.00-152.00 140.00  152
 16  ω   -158.00 -89.00   0.50    0.07    -- -102.00 -30.00   0.00  138
 17  ω   -126.00-101.00   0.50    0.07    -- -102.00-121.00 -59.00   50
 18  ω   -118.00 -85.00   0.50    0.07    -- -102.00 -94.00-120.00   66
 19  ω   -119.00 -25.00   0.50    0.05    --  -46.57 -77.00-150.00  188
 20  ω    -17.00  11.00   0.50    0.05    --  -46.57  19.00-180.00   56
 21  ω    -69.00 -44.00   0.50    0.07    -- -102.00  61.00-180.00   50
 22  ω   -118.00 -93.00   0.50    0.05    --  -46.57-125.00-120.00   50
 23  ω     -1.00  28.00   0.50    0.05    --   46.57 -19.00 -60.00   58
 24  ω     41.00  67.00   0.50    0.07    --  104.61 -61.00 -30.00   52
 25  ω     32.00 105.00   0.50    0.07    --  104.61-121.00 -59.00  146
 26  ω     32.00 105.00   0.50    0.07    --  104.61 -77.00  90.00  146
 27  ω     87.00 124.00   0.50    0.07    --  104.61-152.00 140.00   74
 28  ω     47.00  72.00   0.50    0.05    --   46.57-152.00 140.00   50
 29  ω     40.00  69.00   0.50    0.07    --  104.61 -61.00  90.00   58
 30  ω     18.00  67.00   0.50    0.05    --   46.57-121.00 -59.00   98
 31  ω     32.00 110.00   0.50    0.07    --  104.61-125.00-120.00  156
 32  ω     33.00  92.00   0.50    0.07    --  104.61 -94.00 -60.00  118
 33  ω     99.00 178.00   0.50    0.07    --  104.61  30.00-150.00  158
 34  ω    110.00 136.00   0.50    0.07    --  104.61 121.00  23.00   52
 35  ω     92.00 164.00   0.50    0.07    --  104.61  45.00 -60.00  144
 36  ω     80.00 115.00   0.50    0.07    --  104.61 152.00-176.00   70
 37  ω     60.00  88.00   0.50    0.05    --   46.57 152.00-176.00   56
 38  ω   -174.00-143.00   0.50    0.07    -- -102.00 -15.00 120.00   62
 39  ω   -175.00-129.00   0.50    0.07    -- -102.00 -94.00-120.00   92
;
_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  0.0652
_diffrn_reflns_av_unetI/netI     0.0582
_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       -20
_diffrn_reflns_number            21920
_diffrn_reflns_theta_full        76.0232
_diffrn_reflns_theta_max         76.02
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    5.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32286
_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    1.5132
_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         0.6670
_refine_diff_density_min         -1.0321
_refine_diff_density_rms         0.1143
_refine_ls_d_res_high            0.7944
_refine_ls_d_res_low             11.0528
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0484
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0484
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.1151
_refine_ls_shift/su_mean         0.0227
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1422P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1897
_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              20
_reflns_limit_l_min              0
_reflns_number_gt                6290
_reflns_number_total             7197
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0sc06876d3.cif
_cod_data_source_block           200317_horie_6_-30
_cod_depositor_comments
'Adding full bibliography for 1560152--1560177.cif.'
_cod_database_code               1560177
_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:
 N44(H44a,H44b), C43(H43a,H43b), C14(H14a,H14b), C15(H15a,H15b), C18(H18a,
 H18b), C27(H27a,H27b), C31(H31a,H31b), C17(H17a,H17b), C28(H28a,H28b),
 C30(H30a,H30b), C10(H10a,H10b)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C37(H37), C40(H40), C34(H34), C39(H39), C36(H36), C21(H21),
 C41(H41), C49(H49), C24(H24), C35(H35), C23(H23), C47(H47), C22(H22), C46(H46),
  C50(H50), C48(H48)
2.c Idealised Me refined as rotating group:
 C45(H45a,H45b,H45c)
;
_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
Fe1 Fe 0.21043(4) 0.25265(4) 0.06808(3) 0.03223(17) Uani 1.000000 .
P2 P 1.28968(8) 0.73426(7) 0.21874(5) 0.0412(2) Uani 1.000000 .
Cl9 Cl 1.17920(16) 0.97984(13) 0.42891(9) 0.0891(4) Uani 1.000000 .
Cl11 Cl 0.96207(15) 0.98025(12) 0.29841(11) 0.0945(4) Uani 1.000000 .
O32 O 0.7740(2) 0.37414(18) 0.20016(12) 0.0356(4) Uani 1.000000 .
O13 O 0.6657(2) 0.17573(17) 0.26178(12) 0.0351(4) Uani 1.000000 .
O19 O 0.6870(2) 0.41511(18) 0.48534(12) 0.0388(5) Uani 1.000000 .
O16 O 0.5193(2) 0.18738(18) 0.39679(12) 0.0374(5) Uani 1.000000 .
O29 O 0.6991(2) 0.58423(19) 0.25338(13) 0.0406(5) Uani 1.000000 .
O26 O 0.7286(2) 0.61859(19) 0.42276(14) 0.0443(5) Uani 1.000000 .
F6 F 1.3942(3) 0.8051(2) 0.29760(15) 0.0701(7) Uani 1.000000 .
F4 F 1.2758(3) 0.8603(2) 0.19237(16) 0.0755(7) Uani 1.000000 .
N44 N 0.5045(2) 0.3805(2) 0.29323(15) 0.0328(5) Uani 1.000000 .
H44a H 0.5212(2) 0.3095(2) 0.30293(15) 0.0393(6) Uiso 1.000000 R
H44b H 0.5885(2) 0.4373(2) 0.30134(15) 0.0393(6) Uiso 1.000000 R
F3 F 1.3084(4) 0.6121(2) 0.24834(19) 0.0865(9) Uani 1.000000 .
F8 F 1.1613(3) 0.7292(3) 0.2720(2) 0.0858(9) Uani 1.000000 .
F5 F 1.1852(4) 0.6655(3) 0.1419(2) 0.0963(11) Uani 1.000000 .
F7 F 1.4217(3) 0.7441(4) 0.17030(19) 0.0979(11) Uani 1.000000 .
C38 C 0.3108(3) 0.2709(2) 0.18157(17) 0.0308(5) Uani 1.000000 .
C12 C 0.6827(3) 0.1625(3) 0.18067(16) 0.0319(6) Uani 1.000000 .
C33 C 0.7396(3) 0.2698(3) 0.14755(17) 0.0331(6) Uani 1.000000 .
C43 C 0.4429(3) 0.3706(2) 0.20648(18) 0.0341(6) Uani 1.000000 .
H43a H 0.4226(3) 0.4466(2) 0.19689(18) 0.0410(7) Uiso 1.000000 R
H43b H 0.5143(3) 0.3591(2) 0.17215(18) 0.0410(7) Uiso 1.000000 R
C42 C 0.1664(3) 0.2775(3) 0.18437(18) 0.0349(6) Uani 1.000000 .
H42 H 0.1383(3) 0.3424(3) 0.20831(18) 0.0419(7) Uiso 1.000000 R
C14 C 0.5927(3) 0.0688(3) 0.29340(19) 0.0389(6) Uani 1.000000 .
H14a H 0.4955(3) 0.0407(3) 0.26736(19) 0.0466(8) Uiso 1.000000 R
H14b H 0.6396(3) 0.0053(3) 0.28302(19) 0.0466(8) Uiso 1.000000 R
C37 C 0.6466(3) 0.0525(3) 0.13220(19) 0.0402(7) Uani 1.000000 .
H37 H 0.6109(3) -0.0190(3) 0.15408(19) 0.0482(8) Uiso 1.000000 R
C20 C 0.7975(3) 0.5077(3) 0.52273(17) 0.0350(6) Uani 1.000000 .
C15 C 0.5936(4) 0.0982(3) 0.38245(19) 0.0412(7) Uani 1.000000 .
H15a H 0.6909(4) 0.1280(3) 0.40812(19) 0.0495(8) Uiso 1.000000 R
H15b H 0.5485(4) 0.0258(3) 0.40558(19) 0.0495(8) Uiso 1.000000 R
C40 C 0.1604(3) 0.0931(3) 0.1177(2) 0.0394(6) Uani 1.000000 .
H40 H 0.1269(3) 0.0158(3) 0.0897(2) 0.0473(8) Uiso 1.000000 R
C25 C 0.8172(3) 0.6174(3) 0.49077(18) 0.0368(6) Uani 1.000000 .
C45 C 0.4105(3) 0.4122(3) 0.35153(19) 0.0399(6) Uani 1.000000 .
H45a H 0.3295(14) 0.3444(8) 0.3515(11) 0.0599(10) Uiso 1.000000 GR
H45b H 0.4621(9) 0.433(2) 0.4048(3) 0.0599(10) Uiso 1.000000 GR
H45c H 0.379(2) 0.4802(14) 0.3360(9) 0.0599(10) Uiso 1.000000 GR
C34 C 0.7538(4) 0.2653(3) 0.06587(19) 0.0439(7) Uani 1.000000 .
H34 H 0.7887(4) 0.3363(3) 0.04331(19) 0.0527(8) Uiso 1.000000 R
C39 C 0.3050(3) 0.1554(3) 0.14064(19) 0.0364(6) Uani 1.000000 .
H39 H 0.3827(3) 0.1261(3) 0.13076(19) 0.0437(7) Uiso 1.000000 R
C18 C 0.6600(4) 0.3047(3) 0.52169(19) 0.0465(8) Uani 1.000000 .
H18a H 0.7361(4) 0.2662(3) 0.51473(19) 0.0559(9) Uiso 1.000000 R
H18b H 0.6553(4) 0.3213(3) 0.57921(19) 0.0559(9) Uiso 1.000000 R
C27 C 0.7728(4) 0.7212(3) 0.3792(2) 0.0463(7) Uani 1.000000 .
H27a H 0.7575(4) 0.7927(3) 0.4083(2) 0.0556(9) Uiso 1.000000 R
H27b H 0.8732(4) 0.7364(3) 0.3730(2) 0.0556(9) Uiso 1.000000 R
C31 C 0.8225(4) 0.4861(3) 0.1664(2) 0.0466(7) Uani 1.000000 .
H31a H 0.9136(4) 0.4906(3) 0.1465(2) 0.0559(9) Uiso 1.000000 R
H31b H 0.7548(4) 0.4904(3) 0.1213(2) 0.0559(9) Uiso 1.000000 R
C17 C 0.5202(4) 0.2225(3) 0.4810(2) 0.0465(8) Uani 1.000000 .
H17a H 0.4460(4) 0.2634(3) 0.4877(2) 0.0558(9) Uiso 1.000000 R
H17b H 0.4972(4) 0.1503(3) 0.5082(2) 0.0558(9) Uiso 1.000000 R
C36 C 0.6644(4) 0.0500(4) 0.0501(2) 0.0493(8) Uani 1.000000 .
H36 H 0.6408(4) -0.0237(4) 0.0173(2) 0.0592(10) Uiso 1.000000 R
C21 C 0.8863(4) 0.4996(3) 0.5900(2) 0.0484(8) Uani 1.000000 .
H21 H 0.8760(4) 0.4258(3) 0.6104(2) 0.0580(9) Uiso 1.000000 R
C41 C 0.0748(3) 0.1679(3) 0.14428(19) 0.0382(6) Uani 1.000000 .
H41 H -0.0240(3) 0.1483(3) 0.13672(19) 0.0458(8) Uiso 1.000000 R
C49 C 0.0904(4) 0.2794(4) -0.0324(2) 0.0575(10) Uani 1.000000 .
H49 H -0.0077(4) 0.2503(4) -0.0448(2) 0.0691(11) Uiso 1.000000 R
C24 C 0.9210(4) 0.7181(3) 0.5291(2) 0.0497(8) Uani 1.000000 .
H24 H 0.9334(4) 0.7921(3) 0.5088(2) 0.0597(9) Uiso 1.000000 R
C35 C 0.7158(4) 0.1545(4) 0.0173(2) 0.0523(9) Uani 1.000000 .
H35 H 0.7255(4) 0.1517(4) -0.0376(2) 0.0628(10) Uiso 1.000000 R
C28 C 0.6860(4) 0.6919(3) 0.2986(2) 0.0466(7) Uani 1.000000 .
H28a H 0.7148(4) 0.7593(3) 0.2675(2) 0.0559(9) Uiso 1.000000 R
H28b H 0.5868(4) 0.6824(3) 0.3061(2) 0.0559(9) Uiso 1.000000 R
C30 C 0.8368(3) 0.5884(3) 0.2307(2) 0.0468(7) Uani 1.000000 .
H30a H 0.8767(3) 0.6648(3) 0.2106(2) 0.0562(9) Uiso 1.000000 R
H30b H 0.8997(3) 0.5813(3) 0.2772(2) 0.0562(9) Uiso 1.000000 R
C23 C 1.0066(4) 0.7083(4) 0.5980(2) 0.0582(10) Uani 1.000000 .
H23 H 1.0752(4) 0.7761(4) 0.6239(2) 0.0699(11) Uiso 1.000000 R
C47 C 0.3095(5) 0.4005(4) 0.0172(3) 0.0654(11) Uani 1.000000 .
H47 H 0.3821(5) 0.4655(4) 0.0430(3) 0.0784(13) Uiso 1.000000 R
C22 C 0.9907(4) 0.6005(4) 0.6275(2) 0.0586(10) Uani 1.000000 .
H22 H 1.0496(4) 0.5941(4) 0.6729(2) 0.0704(12) Uiso 1.000000 R
C46 C 0.3293(4) 0.2957(5) -0.0245(2) 0.0657(12) Uani 1.000000 .
H46 H 0.4158(4) 0.2786(5) -0.0305(2) 0.0788(14) Uiso 1.000000 R
C50 C 0.1914(5) 0.2202(4) -0.0559(2) 0.0597(10) Uani 1.000000 .
H50 H 0.1720(5) 0.1450(4) -0.0866(2) 0.0716(12) Uiso 1.000000 R
C48 C 0.1645(5) 0.3923(4) 0.0139(3) 0.0616(10) Uani 1.000000 .
H48 H 0.1236(5) 0.4495(4) 0.0374(3) 0.0740(12) Uiso 1.000000 R
C10 C 1.1432(5) 1.0174(4) 0.3313(3) 0.0712(12) Uani 1.000000 .
H10a H 1.1831(5) 1.1036(4) 0.3309(3) 0.0854(14) Uiso 1.000000 R
H10b H 1.1895(5) 0.9753(4) 0.2938(3) 0.0854(14) 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
C42 Fe1 C38 41.53(11) . . ?
C40 Fe1 C38 68.66(11) . . ?
C40 Fe1 C42 68.18(12) . . ?
C39 Fe1 C38 41.07(11) . . ?
C39 Fe1 C42 68.92(11) . . ?
C39 Fe1 C40 40.44(12) . . ?
C41 Fe1 C38 69.07(11) . . ?
C41 Fe1 C42 40.49(12) . . ?
C41 Fe1 C40 40.46(13) . . ?
C41 Fe1 C39 68.45(12) . . ?
C49 Fe1 C38 162.36(15) . . ?
C49 Fe1 C42 125.25(14) . . ?
C49 Fe1 C40 121.38(16) . . ?
C49 Fe1 C39 155.66(16) . . ?
C49 Fe1 C41 108.27(14) . . ?
C47 Fe1 C38 106.30(15) . . ?
C47 Fe1 C42 118.09(16) . . ?
C47 Fe1 C40 165.00(17) . . ?
C47 Fe1 C39 126.71(16) . . ?
C47 Fe1 C41 152.55(18) . . ?
C47 Fe1 C49 67.56(17) . . ?
C46 Fe1 C38 118.85(15) . . ?
C46 Fe1 C42 153.06(18) . . ?
C46 Fe1 C40 128.58(17) . . ?
C46 Fe1 C39 108.90(15) . . ?
C46 Fe1 C41 165.68(18) . . ?
C46 Fe1 C49 67.97(16) . . ?
C46 Fe1 C47 40.3(2) . . ?
C50 Fe1 C38 155.02(14) . . ?
C50 Fe1 C42 163.11(15) . . ?
C50 Fe1 C40 110.49(16) . . ?
C50 Fe1 C39 121.80(15) . . ?
C50 Fe1 C41 127.57(16) . . ?
C50 Fe1 C49 39.89(17) . . ?
C50 Fe1 C47 67.74(18) . . ?
C50 Fe1 C46 40.84(18) . . ?
C48 Fe1 C38 123.94(16) . . ?
C48 Fe1 C42 105.50(15) . . ?
C48 Fe1 C40 154.50(16) . . ?
C48 Fe1 C39 162.51(17) . . ?
C48 Fe1 C41 118.76(15) . . ?
C48 Fe1 C49 40.84(19) . . ?
C48 Fe1 C47 40.02(19) . . ?
C48 Fe1 C46 68.13(18) . . ?
C48 Fe1 C50 68.06(18) . . ?
F4 P2 F6 89.40(14) . . ?
F3 P2 F6 88.04(15) . . ?
F3 P2 F4 177.43(17) . . ?
F8 P2 F6 87.23(16) . . ?
F8 P2 F4 89.98(16) . . ?
F8 P2 F3 90.02(17) . . ?
F5 P2 F6 179.10(18) . . ?
F5 P2 F4 90.19(15) . . ?
F5 P2 F3 92.38(16) . . ?
F5 P2 F8 92.0(2) . . ?
F7 P2 F6 89.61(17) . . ?
F7 P2 F4 89.52(18) . . ?
F7 P2 F3 90.34(19) . . ?
F7 P2 F8 176.8(2) . . ?
F7 P2 F5 91.2(2) . . ?
C31 O32 C33 116.9(2) . . ?
C14 O13 C12 116.0(2) . . ?
C18 O19 C20 116.4(2) . . ?
C17 O16 C15 112.4(2) . . ?
C30 O29 C28 115.7(2) . . ?
C27 O26 C25 115.3(2) . . ?
H44b N44 H44a 107.7 . . ?
C43 N44 H44a 108.93(13) . . ?
C43 N44 H44b 108.93(14) . . ?
C45 N44 H44a 108.93(15) . . ?
C45 N44 H44b 108.93(15) . . ?
C45 N44 C43 113.2(2) . . ?
C43 C38 Fe1 119.35(19) . . ?
C42 C38 Fe1 69.84(16) . . ?
C42 C38 C43 127.0(2) . . ?
C39 C38 Fe1 70.16(16) . . ?
C39 C38 C43 125.2(2) . . ?
C39 C38 C42 107.3(2) . . ?
C33 C12 O13 115.9(2) . . ?
C37 C12 O13 124.2(3) . . ?
C37 C12 C33 120.0(3) . . ?
C12 C33 O32 116.0(2) . . ?
C34 C33 O32 124.4(3) . . ?
C34 C33 C12 119.6(3) . . ?
C38 C43 N44 115.2(2) . . ?
H43a C43 N44 108.48(13) . . ?
H43a C43 C38 108.48(14) . . ?
H43b C43 N44 108.48(14) . . ?
H43b C43 C38 108.48(15) . . ?
H43b C43 H43a 107.5 . . ?
C38 C42 Fe1 68.63(16) . . ?
H42 C42 Fe1 126.69(8) . . ?
H42 C42 C38 126.01(16) . . ?
C41 C42 Fe1 70.24(17) . . ?
C41 C42 C38 108.0(2) . . ?
C41 C42 H42 126.01(16) . . ?
H14a C14 O13 110.00(15) . . ?
H14b C14 O13 110.00(15) . . ?
H14b C14 H14a 108.4 . . ?
C15 C14 O13 108.5(2) . . ?
C15 C14 H14a 110.00(18) . . ?
C15 C14 H14b 110.00(16) . . ?
H37 C37 C12 120.33(19) . . ?
C36 C37 C12 119.3(3) . . ?
C36 C37 H37 120.3(2) . . ?
C25 C20 O19 116.3(2) . . ?
C21 C20 O19 124.5(3) . . ?
C21 C20 C25 119.2(3) . . ?
C14 C15 O16 109.5(2) . . ?
H15a C15 O16 109.77(17) . . ?
H15a C15 C14 109.77(18) . . ?
H15b C15 O16 109.77(15) . . ?
H15b C15 C14 109.77(16) . . ?
H15b C15 H15a 108.2 . . ?
H40 C40 Fe1 126.64(9) . . ?
C39 C40 Fe1 69.46(16) . . ?
C39 C40 H40 125.62(17) . . ?
C41 C40 Fe1 69.86(16) . . ?
C41 C40 H40 125.62(17) . . ?
C41 C40 C39 108.8(3) . . ?
C20 C25 O26 116.4(3) . . ?
C24 C25 O26 124.0(3) . . ?
C24 C25 C20 119.5(3) . . ?
H45a C45 N44 109.5 . . ?
H45b C45 N44 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 N44 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
H34 C34 C33 120.0(2) . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0(2) . . ?
C38 C39 Fe1 68.78(15) . . ?
C40 C39 Fe1 70.10(16) . . ?
C40 C39 C38 108.0(2) . . ?
H39 C39 Fe1 126.68(9) . . ?
H39 C39 C38 126.01(15) . . ?
H39 C39 C40 126.01(17) . . ?
H18a C18 O19 110.07(18) . . ?
H18b C18 O19 110.07(15) . . ?
H18b C18 H18a 108.4 . . ?
C17 C18 O19 108.1(3) . . ?
C17 C18 H18a 110.07(19) . . ?
C17 C18 H18b 110.07(18) . . ?
H27a C27 O26 110.30(17) . . ?
H27b C27 O26 110.30(17) . . ?
H27b C27 H27a 108.5 . . ?
C28 C27 O26 107.1(3) . . ?
C28 C27 H27a 110.30(18) . . ?
C28 C27 H27b 110.3(2) . . ?
H31a C31 O32 109.97(16) . . ?
H31b C31 O32 109.97(16) . . ?
H31b C31 H31a 108.4 . . ?
C30 C31 O32 108.6(3) . . ?
C30 C31 H31a 109.97(18) . . ?
C30 C31 H31b 109.97(18) . . ?
C18 C17 O16 114.2(3) . . ?
H17a C17 O16 108.70(18) . . ?
H17a C17 C18 108.70(19) . . ?
H17b C17 O16 108.70(15) . . ?
H17b C17 C18 108.70(17) . . ?
H17b C17 H17a 107.6 . . ?
H36 C36 C37 119.6(2) . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.63(19) . . ?
H21 C21 C20 119.6(2) . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6(2) . . ?
C42 C41 Fe1 69.28(16) . . ?
C40 C41 Fe1 69.68(17) . . ?
C40 C41 C42 107.9(2) . . ?
H41 C41 Fe1 126.58(8) . . ?
H41 C41 C42 126.04(16) . . ?
H41 C41 C40 126.04(17) . . ?
H49 C49 Fe1 126.44(11) . . ?
C50 C49 Fe1 70.1(2) . . ?
C50 C49 H49 125.9(3) . . ?
C48 C49 Fe1 69.2(2) . . ?
C48 C49 H49 125.9(2) . . ?
C48 C49 C50 108.2(4) . . ?
H24 C24 C25 120.0(2) . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 120.0(2) . . ?
C36 C35 C34 120.2(3) . . ?
H35 C35 C34 119.9(2) . . ?
H35 C35 C36 119.88(19) . . ?
C27 C28 O29 113.4(3) . . ?
H28a C28 O29 108.89(17) . . ?
H28a C28 C27 108.89(18) . . ?
H28b C28 O29 108.89(17) . . ?
H28b C28 C27 108.9(2) . . ?
H28b C28 H28a 107.7 . . ?
C31 C30 O29 108.2(3) . . ?
H30a C30 O29 110.06(16) . . ?
H30a C30 C31 110.06(17) . . ?
H30b C30 O29 110.06(17) . . ?
H30b C30 C31 110.06(18) . . ?
H30b C30 H30a 108.4 . . ?
H23 C23 C24 119.8(2) . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8(2) . . ?
H47 C47 Fe1 125.90(12) . . ?
C46 C47 Fe1 70.1(2) . . ?
C46 C47 H47 125.2(3) . . ?
C48 C47 Fe1 70.4(2) . . ?
C48 C47 H47 125.2(3) . . ?
C48 C47 C46 109.7(4) . . ?
C23 C22 C21 119.9(3) . . ?
H22 C22 C21 120.0(2) . . ?
H22 C22 C23 120.0(2) . . ?
C47 C46 Fe1 69.6(2) . . ?
H46 C46 Fe1 125.46(12) . . ?
H46 C46 C47 126.5(3) . . ?
C50 C46 Fe1 70.1(2) . . ?
C50 C46 C47 107.1(4) . . ?
C50 C46 H46 126.5(3) . . ?
C49 C50 Fe1 70.1(2) . . ?
C46 C50 Fe1 69.1(2) . . ?
C46 C50 C49 107.9(4) . . ?
H50 C50 Fe1 126.42(13) . . ?
H50 C50 C49 126.0(3) . . ?
H50 C50 C46 126.0(3) . . ?
C49 C48 Fe1 70.0(2) . . ?
C47 C48 Fe1 69.6(2) . . ?
C47 C48 C49 107.1(4) . . ?
H48 C48 Fe1 125.58(12) . . ?
H48 C48 C49 126.4(2) . . ?
H48 C48 C47 126.4(3) . . ?
Cl11 C10 Cl9 112.6(3) . . ?
H10a C10 Cl9 109.07(17) . . ?
H10a C10 Cl11 109.07(17) . . ?
H10b C10 Cl9 109.07(17) . . ?
H10b C10 Cl11 109.07(18) . . ?
H10b C10 H10a 107.8 . . ?
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
Fe1 C38 2.022(3) . ?
Fe1 C42 2.038(3) . ?
Fe1 C40 2.048(3) . ?
Fe1 C39 2.040(3) . ?
Fe1 C41 2.051(3) . ?
Fe1 C49 2.054(3) . ?
Fe1 C47 2.033(4) . ?
Fe1 C46 2.040(4) . ?
Fe1 C50 2.054(4) . ?
Fe1 C48 2.043(4) . ?
P2 F6 1.606(2) . ?
P2 F4 1.589(2) . ?
P2 F3 1.581(2) . ?
P2 F8 1.597(3) . ?
P2 F5 1.576(3) . ?
P2 F7 1.572(3) . ?
Cl9 C10 1.754(5) . ?
Cl11 C10 1.738(5) . ?
O32 C33 1.369(4) . ?
O32 C31 1.441(4) . ?
O13 C12 1.379(3) . ?
O13 C14 1.429(3) . ?
O19 C20 1.364(3) . ?
O19 C18 1.433(4) . ?
O16 C15 1.419(4) . ?
O16 C17 1.426(4) . ?
O29 C28 1.433(4) . ?
O29 C30 1.423(4) . ?
O26 C25 1.369(4) . ?
O26 C27 1.437(4) . ?
N44 H44a 0.9000 . ?
N44 H44b 0.9000 . ?
N44 C43 1.501(4) . ?
N44 C45 1.483(4) . ?
C38 C43 1.489(4) . ?
C38 C42 1.439(4) . ?
C38 C39 1.425(4) . ?
C12 C33 1.405(4) . ?
C12 C37 1.384(4) . ?
C33 C34 1.382(4) . ?
C43 H43a 0.9700 . ?
C43 H43b 0.9700 . ?
C42 H42 0.9300 . ?
C42 C41 1.415(4) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C15 1.494(4) . ?
C37 H37 0.9300 . ?
C37 C36 1.397(5) . ?
C20 C25 1.392(4) . ?
C20 C21 1.383(4) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C40 H40 0.9300 . ?
C40 C39 1.413(4) . ?
C40 C41 1.417(4) . ?
C25 C24 1.389(4) . ?
C45 H45a 0.9600 . ?
C45 H45b 0.9600 . ?
C45 H45c 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.391(5) . ?
C39 H39 0.9300 . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C18 C17 1.510(5) . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C27 C28 1.488(5) . ?
C31 H31a 0.9700 . ?
C31 H31b 0.9700 . ?
C31 C30 1.490(5) . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.364(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(5) . ?
C41 H41 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.401(6) . ?
C49 C48 1.430(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.392(6) . ?
C35 H35 0.9300 . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C23 H23 0.9300 . ?
C23 C22 1.355(6) . ?
C47 H47 0.9300 . ?
C47 C46 1.403(7) . ?
C47 C48 1.395(7) . ?
C22 H22 0.9300 . ?
C46 H46 0.9300 . ?
C46 C50 1.428(6) . ?
C50 H50 0.9300 . ?
C48 H48 0.9300 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
