#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:25:18 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560170.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_1560170
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                95.565(2)
_cell_angle_beta                 95.014(2)
_cell_angle_gamma                104.744(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7269(3)
_cell_length_b                   11.4193(3)
_cell_length_c                   16.6601(4)
_cell_measurement_reflns_used    15729
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      76.3880
_cell_measurement_theta_min      3.9630
_cell_volume                     1769.03(9)
_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      153(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9568
_diffrn_measured_fraction_theta_max 0.9568
_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   -107.00 -40.00   0.50    0.05    -- -102.00 105.00 -80.73  134
  3  ω    -67.00 -29.00   0.50    0.05    -- -102.00  61.00-120.00   76
  4  ω    -61.00 -30.00   0.50    0.05    -- -102.00  61.00-180.00   62
  5  ω   -110.00 -30.00   0.50    0.05    -- -102.00 125.00 -30.00  160
  6  ω    -76.00 -51.00   0.50    0.05    --  -46.57 121.00  23.00   50
  7  ω    -93.00 -68.00   0.50    0.05    -- -102.00 121.00  23.00   50
  8  ω    -68.00 -33.00   0.50    0.05    -- -102.00  61.00   0.00   70
  9  ω    -65.00 -29.00   0.50    0.05    -- -102.00  61.00  30.00   72
 10  ω    -61.00 -36.00   0.50    0.05    -- -102.00  61.00 150.00   50
 11  ω   -104.00 -53.00   0.50    0.05    -- -102.00  77.00   0.00  102
 12  ω   -126.00 -40.00   0.50    0.05    -- -102.00 144.00 124.76  172
 13  ω   -120.00 -89.00   0.50    0.05    -- -102.00 -30.00   0.00   62
 14  ω   -128.00-102.00   0.50    0.05    -- -102.00-121.00 -59.00   52
 15  ω   -118.00 -27.00   0.50    0.05    --  -46.57 -77.00-150.00  182
 16  ω     16.00  87.00   0.50    0.05    --   46.57-121.00 -59.00  142
 17  ω     47.00  72.00   0.50    0.05    --  104.61-121.00 -59.00   50
 18  ω     36.00  72.00   0.50    0.05    --  104.61 -61.00-180.00   72
 19  ω     92.00 170.00   0.50    0.05    --  104.61  45.00 -60.00  156
 20  ω    111.00 141.00   0.50    0.05    --  104.61 121.00  23.00   60
 21  ω     81.00 107.00   0.50    0.05    --  104.61 121.00  23.00   52
 22  ω     43.00 118.00   0.50    0.05    --   46.57  57.00 -30.00  150
 23  ω     74.00 119.00   0.50    0.05    --   46.57 152.00-176.00   90
 24  ω     83.00 112.00   0.50    0.05    --  104.61 152.00-176.00   58
 25  ω    -26.00  25.00   0.50    0.05    --   46.57 -19.00  30.00  102
 26  ω     32.00 105.00   0.50    0.05    --  104.61 -94.00  90.00  146
 27  ω     76.00 128.00   0.50    0.05    --  104.61-152.00 141.00  104
 28  ω     72.00  97.00   0.50    0.05    --   46.57-152.00 141.00   50
 29  ω     32.00  99.00   0.50    0.05    --  104.61-125.00  90.00  134
 30  ω     40.00  98.00   0.50    0.05    --  104.61 -94.00 150.00  116
 31  ω    122.00 178.00   0.50    0.05    --  104.61  15.00 150.00  112
 32  ω     92.00 117.00   0.50    0.05    --  104.61  15.00 150.00   50
 33  ω   -106.00 -75.00   0.50    0.05    --  -46.57-125.00 150.00   62
 34  ω    -97.00 -56.00   0.50    0.05    --  -46.57-152.00 141.00   82
 35  ω   -123.00 -74.00   0.50    0.05    -- -102.00-125.00  90.00   98
 36  ω   -134.00-109.00   0.50    0.05    -- -102.00-152.00 141.00   50
 37  ω   -163.00-104.00   0.50    0.05    -- -102.00 -94.00 -30.00  118
 38  ω   -112.00 -82.00   0.50    0.05    --  -46.57-125.00 -90.00   60
 39  ω   -174.00 -96.00   0.50    0.05    -- -102.00 -45.00-150.00  156
 40  ω   -128.00 -32.00   0.50    0.05    -- -102.00 152.00-176.00  192
;
_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  0.0628
_diffrn_reflns_av_unetI/netI     0.0523
_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            23236
_diffrn_reflns_theta_full        76.2102
_diffrn_reflns_theta_max         76.21
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    5.917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47291
_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    1.5401
_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         0.5928
_refine_diff_density_min         -1.0179
_refine_diff_density_rms         0.1034
_refine_ls_d_res_high            0.7938
_refine_ls_d_res_low             10.9584
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0445
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0445
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.0844
_refine_ls_shift/su_mean         0.0096
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1106P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6505
_reflns_number_total             7093
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0sc06876d3.cif
_cod_data_source_block           200317_horie_3_-120
_cod_depositor_comments
'Adding full bibliography for 1560152--1560177.cif.'
_cod_database_code               1560170
_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), C15(H15a,H15b), C14(H14a,H14b), C30(H30a,
 H30b), C18(H18a,H18b), C27(H27a,H27b), C28(H28a,H28b), C17(H17a,H17b),
 C31(H31a,H31b), C10(H10a,H10b)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C42(H42), C37(H37), C36(H36), C39(H39), C40(H40), C21(H21),
 C48(H48), C41(H41), C35(H35), C24(H24), C23(H23), C22(H22), C47(H47), C50(H50),
  C46(H46), C49(H49)
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 0.79095(3) 0.24816(3) 0.93155(2) 0.01992(13) Uani 1.000000 .
P2 P 0.71213(6) 0.76361(5) 0.77993(4) 0.02473(17) Uani 1.000000 .
Cl9 Cl 0.82007(9) 0.52021(7) 0.57044(5) 0.0532(2) Uani 1.000000 .
Cl11 Cl 1.03874(9) 0.52110(7) 0.70221(6) 0.0562(2) Uani 1.000000 .
O32 O 0.22636(16) 0.12258(14) 0.79928(9) 0.0218(3) Uani 1.000000 .
F6 F 0.60716(17) 0.69065(15) 0.70083(10) 0.0388(4) Uani 1.000000 .
O29 O 0.30526(16) -0.08744(14) 0.74604(10) 0.0233(3) Uani 1.000000 .
F4 F 0.6944(2) 0.88820(15) 0.75053(12) 0.0485(5) Uani 1.000000 .
O13 O 0.33519(17) 0.32426(13) 0.73892(9) 0.0216(3) Uani 1.000000 .
O19 O 0.31266(18) 0.08541(14) 0.51441(10) 0.0249(3) Uani 1.000000 .
F3 F 0.7282(2) 0.63735(14) 0.80744(10) 0.0421(4) Uani 1.000000 .
O16 O 0.48377(17) 0.31376(14) 0.60394(10) 0.0231(3) Uani 1.000000 .
O26 O 0.26980(17) -0.12097(14) 0.57614(10) 0.0253(4) Uani 1.000000 .
F8 F 0.84357(18) 0.76961(18) 0.72808(13) 0.0523(5) Uani 1.000000 .
F5 F 0.5783(2) 0.7546(2) 0.82896(12) 0.0547(5) Uani 1.000000 .
F7 F 0.8166(2) 0.83547(17) 0.85756(13) 0.0575(6) Uani 1.000000 .
N44 N 0.49552(19) 0.11878(16) 0.70574(11) 0.0204(4) Uani 1.000000 .
H44a H 0.41121(19) 0.06141(16) 0.69783(11) 0.0245(5) Uiso 1.000000 R
H44b H 0.47828(19) 0.19034(16) 0.69639(11) 0.0245(5) Uiso 1.000000 R
C38 C 0.6916(2) 0.2302(2) 0.81770(13) 0.0193(4) Uani 1.000000 .
C33 C 0.2605(2) 0.2281(2) 0.85306(14) 0.0206(4) Uani 1.000000 .
C12 C 0.3176(2) 0.3369(2) 0.82022(13) 0.0197(4) Uani 1.000000 .
C34 C 0.2458(3) 0.2324(2) 0.93479(14) 0.0267(5) Uani 1.000000 .
H34 H 0.2105(3) 0.1605(2) 0.95696(14) 0.0320(6) Uiso 1.000000 R
C42 C 0.8364(2) 0.2229(2) 0.81513(14) 0.0227(4) Uani 1.000000 .
H42 H 0.8646(2) 0.1572(2) 0.79104(14) 0.0273(5) Uiso 1.000000 R
C43 C 0.5589(2) 0.1290(2) 0.79283(14) 0.0222(4) Uani 1.000000 .
H43a H 0.4873(2) 0.1401(2) 0.82775(14) 0.0267(5) Uiso 1.000000 R
H43b H 0.5802(2) 0.0525(2) 0.80191(14) 0.0267(5) Uiso 1.000000 R
C25 C 0.1800(2) -0.1192(2) 0.50810(14) 0.0218(4) Uani 1.000000 .
C15 C 0.4099(3) 0.4049(2) 0.61912(14) 0.0260(5) Uani 1.000000 .
H15a H 0.4565(3) 0.4781(2) 0.59677(14) 0.0312(6) Uiso 1.000000 R
H15b H 0.3122(3) 0.3760(2) 0.59301(14) 0.0312(6) Uiso 1.000000 R
C14 C 0.4098(3) 0.4332(2) 0.70858(14) 0.0237(5) Uani 1.000000 .
H14a H 0.3625(3) 0.4973(2) 0.71959(14) 0.0284(5) Uiso 1.000000 R
H14b H 0.5072(3) 0.4609(2) 0.73504(14) 0.0284(5) Uiso 1.000000 R
C37 C 0.3535(2) 0.4478(2) 0.86957(14) 0.0241(5) Uani 1.000000 .
H37 H 0.3898(2) 0.5200(2) 0.84803(14) 0.0289(6) Uiso 1.000000 R
C36 C 0.3347(3) 0.4503(2) 0.95210(15) 0.0302(5) Uani 1.000000 .
H36 H 0.3570(3) 0.5247(2) 0.98503(15) 0.0362(7) Uiso 1.000000 R
C20 C 0.2004(2) -0.0074(2) 0.47634(14) 0.0225(4) Uani 1.000000 .
C30 C 0.1654(2) -0.0934(2) 0.76828(15) 0.0259(5) Uani 1.000000 .
H30a H 0.1023(2) -0.0865(2) 0.72163(15) 0.0310(6) Uiso 1.000000 R
H30b H 0.1260(2) -0.1706(2) 0.78812(15) 0.0310(6) Uiso 1.000000 R
C18 C 0.3409(3) 0.1963(2) 0.47857(14) 0.0282(5) Uani 1.000000 .
H18a H 0.3454(3) 0.1794(2) 0.42081(14) 0.0339(6) Uiso 1.000000 R
H18b H 0.2650(3) 0.2359(2) 0.48588(14) 0.0339(6) Uiso 1.000000 R
C45 C 0.5901(2) 0.0868(2) 0.64648(14) 0.0252(5) Uani 1.000000 .
H45a H 0.6201(17) 0.0170(11) 0.6608(7) 0.0378(7) Uiso 1.000000 GR
H45b H 0.5385(7) 0.0682(17) 0.5930(2) 0.0378(7) Uiso 1.000000 GR
H45c H 0.6725(10) 0.1545(7) 0.6474(8) 0.0378(7) Uiso 1.000000 GR
C27 C 0.2281(3) -0.2243(2) 0.61898(15) 0.0267(5) Uani 1.000000 .
H27a H 0.1273(3) -0.2405(2) 0.62601(15) 0.0321(6) Uiso 1.000000 R
H27b H 0.2437(3) -0.2959(2) 0.58883(15) 0.0321(6) Uiso 1.000000 R
C39 C 0.6965(2) 0.3468(2) 0.85904(14) 0.0236(5) Uani 1.000000 .
H39 H 0.6179(2) 0.3761(2) 0.86899(14) 0.0284(6) Uiso 1.000000 R
C40 C 0.8431(2) 0.4105(2) 0.88245(15) 0.0251(5) Uani 1.000000 .
H40 H 0.8770(2) 0.4888(2) 0.91029(15) 0.0301(6) Uiso 1.000000 R
C21 C 0.1105(3) 0.0018(2) 0.40888(15) 0.0289(5) Uani 1.000000 .
H21 H 0.1209(3) 0.0763(2) 0.38859(15) 0.0347(6) Uiso 1.000000 R
C48 C 0.9097(3) 0.2199(3) 1.03211(15) 0.0335(6) Uani 1.000000 .
H48 H 1.0085(3) 0.2484(3) 1.04476(15) 0.0402(7) Uiso 1.000000 R
C28 C 0.3174(3) -0.1958(2) 0.70030(15) 0.0249(5) Uani 1.000000 .
H28a H 0.4169(3) -0.1868(2) 0.69217(15) 0.0299(6) Uiso 1.000000 R
H28b H 0.2882(3) -0.2638(2) 0.73123(15) 0.0299(6) Uiso 1.000000 R
C17 C 0.4819(3) 0.2783(2) 0.51909(15) 0.0276(5) Uani 1.000000 .
H17a H 0.5051(3) 0.3513(2) 0.49215(15) 0.0331(6) Uiso 1.000000 R
H17b H 0.5560(3) 0.2366(2) 0.51172(15) 0.0331(6) Uiso 1.000000 R
C31 C 0.1790(3) 0.0103(2) 0.83357(15) 0.0270(5) Uani 1.000000 .
H31a H 0.2476(3) 0.0066(2) 0.87851(15) 0.0323(6) Uiso 1.000000 R
H31b H 0.0874(3) 0.0054(2) 0.85371(15) 0.0323(6) Uiso 1.000000 R
C41 C 0.9285(2) 0.3331(2) 0.85563(15) 0.0251(5) Uani 1.000000 .
H41 H 1.0279(2) 0.3520(2) 0.86345(15) 0.0301(6) Uiso 1.000000 R
C35 C 0.2839(3) 0.3447(3) 0.98466(15) 0.0311(5) Uani 1.000000 .
H35 H 0.2745(3) 0.3472(3) 1.03983(15) 0.0373(7) Uiso 1.000000 R
C24 C 0.0755(3) -0.2203(2) 0.46981(15) 0.0280(5) Uani 1.000000 .
H24 H 0.0631(3) -0.2949(2) 0.49010(15) 0.0336(6) Uiso 1.000000 R
C23 C -0.0113(3) -0.2105(3) 0.40091(17) 0.0339(6) Uani 1.000000 .
H23 H -0.0803(3) -0.2787(3) 0.37472(17) 0.0406(7) Uiso 1.000000 R
C22 C 0.0054(3) -0.1001(3) 0.37194(16) 0.0335(6) Uani 1.000000 .
H22 H -0.0545(3) -0.0934(3) 0.32693(16) 0.0402(7) Uiso 1.000000 R
C47 C 0.8078(3) 0.2813(3) 1.05565(16) 0.0374(6) Uani 1.000000 .
H47 H 0.8276(3) 0.3575(3) 1.08615(16) 0.0449(7) Uiso 1.000000 R
C50 C 0.6873(3) 0.0982(3) 0.98154(18) 0.0406(7) Uani 1.000000 .
H50 H 0.6138(3) 0.0333(3) 0.95521(18) 0.0488(8) Uiso 1.000000 R
C46 C 0.6702(3) 0.2062(3) 1.02460(17) 0.0406(7) Uani 1.000000 .
H46 H 0.5836(3) 0.2244(3) 1.03124(17) 0.0487(8) Uiso 1.000000 R
C49 C 0.8350(3) 0.1066(3) 0.98562(17) 0.0379(6) Uani 1.000000 .
H49 H 0.8762(3) 0.0485(3) 0.96217(17) 0.0455(7) Uiso 1.000000 R
C10 C 0.8550(3) 0.4779(3) 0.6681(2) 0.0446(7) Uani 1.000000 .
H10a H 0.8049(3) 0.5163(3) 0.7061(2) 0.0535(8) Uiso 1.000000 R
H10b H 0.8187(3) 0.3902(3) 0.6663(2) 0.0535(8) 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 41.46(8) . . ?
C39 Fe1 C38 41.11(9) . . ?
C39 Fe1 C42 69.04(9) . . ?
C40 Fe1 C38 68.84(9) . . ?
C40 Fe1 C42 68.36(9) . . ?
C40 Fe1 C39 40.68(9) . . ?
C48 Fe1 C38 162.15(11) . . ?
C48 Fe1 C42 125.22(10) . . ?
C48 Fe1 C39 155.89(11) . . ?
C48 Fe1 C40 121.45(11) . . ?
C41 Fe1 C38 69.00(9) . . ?
C41 Fe1 C42 40.47(9) . . ?
C41 Fe1 C39 68.62(9) . . ?
C41 Fe1 C40 40.57(10) . . ?
C41 Fe1 C48 108.41(10) . . ?
C47 Fe1 C38 154.75(10) . . ?
C47 Fe1 C42 163.41(11) . . ?
C47 Fe1 C39 121.38(11) . . ?
C47 Fe1 C40 110.14(11) . . ?
C47 Fe1 C48 40.33(11) . . ?
C47 Fe1 C41 127.70(11) . . ?
C50 Fe1 C38 105.77(11) . . ?
C50 Fe1 C42 117.92(11) . . ?
C50 Fe1 C39 125.91(11) . . ?
C50 Fe1 C40 164.46(12) . . ?
C50 Fe1 C48 68.00(11) . . ?
C50 Fe1 C41 152.73(12) . . ?
C50 Fe1 C47 68.15(12) . . ?
C46 Fe1 C38 119.06(10) . . ?
C46 Fe1 C42 153.38(12) . . ?
C46 Fe1 C39 108.61(11) . . ?
C46 Fe1 C40 128.13(12) . . ?
C46 Fe1 C48 67.87(11) . . ?
C46 Fe1 C41 165.35(12) . . ?
C46 Fe1 C47 40.42(12) . . ?
C46 Fe1 C50 40.59(14) . . ?
C49 Fe1 C38 123.85(11) . . ?
C49 Fe1 C42 105.61(10) . . ?
C49 Fe1 C39 162.25(11) . . ?
C49 Fe1 C40 154.71(11) . . ?
C49 Fe1 C48 40.74(12) . . ?
C49 Fe1 C41 119.00(11) . . ?
C49 Fe1 C47 68.30(12) . . ?
C49 Fe1 C50 40.36(13) . . ?
C49 Fe1 C46 68.15(12) . . ?
F4 P2 F6 88.93(9) . . ?
F3 P2 F6 89.83(9) . . ?
F3 P2 F4 178.73(10) . . ?
F8 P2 F6 88.35(10) . . ?
F8 P2 F4 89.90(11) . . ?
F8 P2 F3 89.80(10) . . ?
F5 P2 F6 89.74(10) . . ?
F5 P2 F4 90.38(11) . . ?
F5 P2 F3 89.87(11) . . ?
F5 P2 F8 178.06(12) . . ?
F7 P2 F6 179.57(12) . . ?
F7 P2 F4 91.13(10) . . ?
F7 P2 F3 90.11(9) . . ?
F7 P2 F8 91.22(12) . . ?
F7 P2 F5 90.69(12) . . ?
C31 O32 C33 116.11(18) . . ?
C28 O29 C30 114.37(17) . . ?
C14 O13 C12 115.51(16) . . ?
C18 O19 C20 116.20(18) . . ?
C17 O16 C15 112.26(17) . . ?
C27 O26 C25 115.84(17) . . ?
H44b N44 H44a 107.8 . . ?
C43 N44 H44a 108.96(11) . . ?
C43 N44 H44b 108.96(11) . . ?
C45 N44 H44a 108.96(11) . . ?
C45 N44 H44b 108.96(12) . . ?
C45 N44 C43 113.08(16) . . ?
C42 C38 Fe1 69.91(13) . . ?
C43 C38 Fe1 118.73(16) . . ?
C43 C38 C42 126.6(2) . . ?
C39 C38 Fe1 70.29(13) . . ?
C39 C38 C42 107.72(19) . . ?
C39 C38 C43 125.10(19) . . ?
C12 C33 O32 115.79(19) . . ?
C34 C33 O32 124.6(2) . . ?
C34 C33 C12 119.6(2) . . ?
C33 C12 O13 116.03(18) . . ?
C37 C12 O13 124.1(2) . . ?
C37 C12 C33 119.8(2) . . ?
H34 C34 C33 119.86(14) . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.86(15) . . ?
C38 C42 Fe1 68.62(13) . . ?
H42 C42 Fe1 126.63(6) . . ?
H42 C42 C38 125.99(13) . . ?
C41 C42 Fe1 70.31(14) . . ?
C41 C42 C38 108.01(19) . . ?
C41 C42 H42 125.99(12) . . ?
C38 C43 N44 115.20(19) . . ?
H43a C43 N44 108.47(11) . . ?
H43a C43 C38 108.47(12) . . ?
H43b C43 N44 108.47(11) . . ?
H43b C43 C38 108.47(12) . . ?
H43b C43 H43a 107.5 . . ?
C20 C25 O26 116.32(19) . . ?
C24 C25 O26 123.9(2) . . ?
C24 C25 C20 119.8(2) . . ?
H15a C15 O16 109.78(12) . . ?
H15b C15 O16 109.78(12) . . ?
H15b C15 H15a 108.2 . . ?
C14 C15 O16 109.49(18) . . ?
C14 C15 H15a 109.78(12) . . ?
C14 C15 H15b 109.78(13) . . ?
C15 C14 O13 108.22(18) . . ?
H14a C14 O13 110.06(11) . . ?
H14a C14 C15 110.06(12) . . ?
H14b C14 O13 110.06(11) . . ?
H14b C14 C15 110.06(13) . . ?
H14b C14 H14a 108.4 . . ?
H37 C37 C12 120.20(14) . . ?
C36 C37 C12 119.6(2) . . ?
C36 C37 H37 120.20(15) . . ?
H36 C36 C37 119.66(15) . . ?
C35 C36 C37 120.7(2) . . ?
C35 C36 H36 119.66(14) . . ?
C25 C20 O19 115.94(19) . . ?
C21 C20 O19 124.7(2) . . ?
C21 C20 C25 119.4(2) . . ?
H30a C30 O29 110.20(12) . . ?
H30b C30 O29 110.20(11) . . ?
H30b C30 H30a 108.5 . . ?
C31 C30 O29 107.53(18) . . ?
C31 C30 H30a 110.20(13) . . ?
C31 C30 H30b 110.20(13) . . ?
H18a C18 O19 110.01(11) . . ?
H18b C18 O19 110.01(13) . . ?
H18b C18 H18a 108.4 . . ?
C17 C18 O19 108.40(19) . . ?
C17 C18 H18a 110.01(13) . . ?
C17 C18 H18b 110.01(13) . . ?
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 . . ?
H27a C27 O26 110.18(12) . . ?
H27b C27 O26 110.18(12) . . ?
H27b C27 H27a 108.5 . . ?
C28 C27 O26 107.66(18) . . ?
C28 C27 H27a 110.18(14) . . ?
C28 C27 H27b 110.18(12) . . ?
C38 C39 Fe1 68.59(13) . . ?
H39 C39 Fe1 126.52(7) . . ?
H39 C39 C38 126.02(12) . . ?
C40 C39 Fe1 70.43(13) . . ?
C40 C39 C38 107.95(19) . . ?
C40 C39 H39 126.02(13) . . ?
C39 C40 Fe1 68.89(13) . . ?
H40 C40 Fe1 127.36(7) . . ?
H40 C40 C39 126.03(13) . . ?
C41 C40 Fe1 69.28(13) . . ?
C41 C40 C39 107.93(19) . . ?
C41 C40 H40 126.03(13) . . ?
H21 C21 C20 120.02(15) . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.02(15) . . ?
H48 C48 Fe1 126.42(8) . . ?
C47 C48 Fe1 69.83(14) . . ?
C47 C48 H48 125.93(17) . . ?
C49 C48 Fe1 69.39(14) . . ?
C49 C48 H48 125.93(16) . . ?
C49 C48 C47 108.1(2) . . ?
C27 C28 O29 113.03(18) . . ?
H28a C28 O29 108.98(11) . . ?
H28a C28 C27 108.98(14) . . ?
H28b C28 O29 108.98(12) . . ?
H28b C28 C27 108.98(12) . . ?
H28b C28 H28a 107.8 . . ?
C18 C17 O16 114.3(2) . . ?
H17a C17 O16 108.68(11) . . ?
H17a C17 C18 108.68(13) . . ?
H17b C17 O16 108.68(12) . . ?
H17b C17 C18 108.68(13) . . ?
H17b C17 H17a 107.6 . . ?
C30 C31 O32 108.06(19) . . ?
H31a C31 O32 110.09(11) . . ?
H31a C31 C30 110.09(13) . . ?
H31b C31 O32 110.09(11) . . ?
H31b C31 C30 110.09(13) . . ?
H31b C31 H31a 108.4 . . ?
C42 C41 Fe1 69.22(13) . . ?
C40 C41 Fe1 70.15(13) . . ?
C40 C41 C42 108.38(19) . . ?
H41 C41 Fe1 126.39(6) . . ?
H41 C41 C42 125.81(12) . . ?
H41 C41 C40 125.81(13) . . ?
C36 C35 C34 119.9(2) . . ?
H35 C35 C34 120.03(15) . . ?
H35 C35 C36 120.03(14) . . ?
H24 C24 C25 119.90(15) . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.90(15) . . ?
H23 C23 C24 120.09(15) . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 120.09(15) . . ?
C23 C22 C21 120.8(2) . . ?
H22 C22 C21 119.58(15) . . ?
H22 C22 C23 119.58(14) . . ?
C48 C47 Fe1 69.84(15) . . ?
H47 C47 Fe1 126.02(9) . . ?
H47 C47 C48 126.05(17) . . ?
C46 C47 Fe1 69.66(15) . . ?
C46 C47 C48 107.9(3) . . ?
C46 C47 H47 126.05(17) . . ?
H50 C50 Fe1 126.18(8) . . ?
C46 C50 Fe1 69.73(16) . . ?
C46 C50 H50 125.93(17) . . ?
C49 C50 Fe1 69.73(16) . . ?
C49 C50 H50 125.93(18) . . ?
C49 C50 C46 108.1(3) . . ?
C47 C46 Fe1 69.91(16) . . ?
C50 C46 Fe1 69.68(16) . . ?
C50 C46 C47 108.1(2) . . ?
H46 C46 Fe1 126.03(8) . . ?
H46 C46 C47 125.96(17) . . ?
H46 C46 C50 125.96(17) . . ?
C48 C49 Fe1 69.88(15) . . ?
C50 C49 Fe1 69.91(16) . . ?
C50 C49 C48 107.7(3) . . ?
H49 C49 Fe1 125.67(8) . . ?
H49 C49 C48 126.13(16) . . ?
H49 C49 C50 126.13(18) . . ?
Cl11 C10 Cl9 111.70(17) . . ?
H10a C10 Cl9 109.28(10) . . ?
H10a C10 Cl11 109.28(11) . . ?
H10b C10 Cl9 109.28(11) . . ?
H10b C10 Cl11 109.28(11) . . ?
H10b C10 H10a 107.9 . . ?
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 2.019(2) . ?
Fe1 C42 2.036(2) . ?
Fe1 C39 2.042(2) . ?
Fe1 C40 2.062(2) . ?
Fe1 C48 2.050(2) . ?
Fe1 C41 2.051(2) . ?
Fe1 C47 2.050(3) . ?
Fe1 C50 2.046(3) . ?
Fe1 C46 2.047(3) . ?
Fe1 C49 2.044(3) . ?
P2 F6 1.6101(16) . ?
P2 F4 1.5935(16) . ?
P2 F3 1.5949(15) . ?
P2 F8 1.5954(18) . ?
P2 F5 1.5829(19) . ?
P2 F7 1.5872(18) . ?
Cl9 C10 1.770(4) . ?
Cl11 C10 1.755(3) . ?
O32 C33 1.378(3) . ?
O32 C31 1.439(3) . ?
O29 C30 1.427(3) . ?
O29 C28 1.426(3) . ?
O13 C12 1.378(3) . ?
O13 C14 1.434(3) . ?
O19 C20 1.370(3) . ?
O19 C18 1.426(3) . ?
O16 C15 1.423(3) . ?
O16 C17 1.429(3) . ?
O26 C25 1.374(3) . ?
O26 C27 1.427(3) . ?
N44 H44a 0.9000 . ?
N44 H44b 0.9000 . ?
N44 C43 1.507(3) . ?
N44 C45 1.488(3) . ?
C38 C42 1.436(3) . ?
C38 C43 1.493(3) . ?
C38 C39 1.426(3) . ?
C33 C12 1.409(3) . ?
C33 C34 1.379(3) . ?
C12 C37 1.387(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.404(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.414(3) . ?
C43 H43a 0.9700 . ?
C43 H43b 0.9700 . ?
C25 C20 1.404(3) . ?
C25 C24 1.385(3) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 C14 1.494(3) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C37 H37 0.9300 . ?
C37 C36 1.401(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.365(4) . ?
C20 C21 1.392(3) . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C30 C31 1.499(3) . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C18 C17 1.508(4) . ?
C45 H45a 0.9600 . ?
C45 H45b 0.9600 . ?
C45 H45c 0.9600 . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C27 C28 1.504(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.427(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.426(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.413(4) . ?
C48 C49 1.425(4) . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C31 H31a 0.9700 . ?
C31 H31b 0.9700 . ?
C41 H41 0.9300 . ?
C35 H35 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.395(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.370(4) . ?
C22 H22 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.415(4) . ?
C50 H50 0.9300 . ?
C50 C46 1.420(5) . ?
C50 C49 1.411(4) . ?
C46 H46 0.9300 . ?
C49 H49 0.9300 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
