#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:25:18 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560168.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_1560168
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                95.500(2)
_cell_angle_beta                 95.052(2)
_cell_angle_gamma                104.805(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7522(2)
_cell_length_b                   11.4459(2)
_cell_length_c                   16.6761(3)
_cell_measurement_reflns_used    14434
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      75.9070
_cell_measurement_theta_min      3.9890
_cell_volume                     1779.06(6)
_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      183(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9488
_diffrn_measured_fraction_theta_max 0.9488
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -56.00   0.50    0.05    --  -46.57-152.00 141.00  124
  2  ω   -134.00-109.00   0.50    0.05    -- -102.00-152.00 141.00   50
  3  ω   -174.00 -90.00   0.50    0.05    -- -102.00 -45.00 120.00  168
  4  ω    -23.00  20.00   0.50    0.05    --  -46.57  19.00 150.00   86
  5  ω    -55.00 -22.00   0.50    0.05    --  -46.57 121.00  23.00   66
  6  ω    -69.00 -43.00   0.50    0.05    -- -102.00  61.00 120.00   52
  7  ω    -69.00 -37.00   0.50    0.05    -- -102.00  61.00 150.00   64
  8  ω    -67.00 -29.00   0.50    0.05    -- -102.00  61.00  60.00   76
  9  ω    -68.00 -38.00   0.50    0.05    -- -102.00  61.00   0.00   60
 10  ω   -108.00 -66.00   0.50    0.05    -- -102.00 121.00  23.00   84
 11  ω    -99.00 -36.00   0.50    0.05    -- -102.00  77.00   0.00  126
 12  ω   -107.00 -47.00   0.50    0.05    -- -102.00 105.00 -78.17  120
 13  ω    -73.00 -47.00   0.50    0.05    -- -102.00  77.00-150.00   52
 14  ω    -93.00 -68.00   0.50    0.05    --  -46.57 152.00-176.00   50
 15  ω   -125.00 -94.00   0.50    0.05    -- -102.00 152.00-176.00   62
 16  ω    -87.00 -49.00   0.50    0.05    -- -102.00 152.00-176.00   76
 17  ω   -108.00 -29.00   0.50    0.05    -- -102.00 109.00-160.83  158
 18  ω   -110.00 -31.00   0.50    0.05    -- -102.00 125.00 -30.00  158
 19  ω   -125.00 -90.00   0.50    0.05    -- -102.00 -30.00   0.00   70
 20  ω   -149.00 -77.00   0.50    0.05    -- -102.00-121.00 -59.00  144
 21  ω   -118.00 -29.00   0.50    0.05    --  -46.57 -77.00-150.00  178
 22  ω    -62.00 -37.00   0.50    0.05    --  -46.57 -77.00-180.00   50
 23  ω   -119.00 -94.00   0.50    0.05    --  -46.57-125.00-120.00   50
 24  ω   -118.00 -74.00   0.50    0.05    --  -46.57 -77.00-180.00   88
 25  ω   -131.00-100.00   0.50    0.05    -- -102.00 -45.00-150.00   62
 26  ω   -164.00-135.00   0.50    0.05    -- -102.00 -45.00-150.00   58
 27  ω   -171.00 -88.00   0.50    0.05    -- -102.00 -15.00-180.00  166
 28  ω     61.00 105.00   0.50    0.05    --   46.57 152.00-176.00   88
 29  ω     87.00 112.00   0.50    0.05    --  104.61 152.00-176.00   50
 30  ω    118.00 151.00   0.50    0.05    --  104.61  45.00-150.00   66
 31  ω     93.00 176.00   0.50    0.05    --  104.61  45.00 -60.00  166
 32  ω    100.00 125.00   0.50    0.05    --  104.61 121.00  23.00   50
 33  ω     32.00  68.00   0.50    0.05    --  104.61 -61.00 150.00   72
 34  ω     53.00 105.00   0.50    0.05    --  104.61 -94.00  60.00  104
 35  ω     57.00  82.00   0.50    0.05    --  104.61-152.00 141.00   50
 36  ω     71.00  96.00   0.50    0.05    --  104.61-125.00 150.00   50
 37  ω     41.00  69.00   0.50    0.05    --  104.61-125.00 150.00   56
 38  ω     69.00 107.00   0.50    0.05    --   46.57-152.00 141.00   76
 39  ω     26.00  87.00   0.50    0.05    --   46.57-121.00 -59.00  122
 40  ω     48.00  73.00   0.50    0.05    --  104.61-121.00 -59.00   50
 41  ω     54.00 110.00   0.50    0.05    --  104.61-125.00-150.00  112
;
_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  0.0714
_diffrn_reflns_av_unetI/netI     0.0585
_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            22171
_diffrn_reflns_theta_full        76.5259
_diffrn_reflns_theta_max         76.53
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    5.883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31775
_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    1.5314
_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         0.6921
_refine_diff_density_min         -1.0625
_refine_diff_density_rms         0.1317
_refine_ls_d_res_high            0.7927
_refine_ls_d_res_low             10.9820
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0058
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1755
_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                6400
_reflns_number_total             7109
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0sc06876d3.cif
_cod_data_source_block           200317_horie_4_-90
_cod_depositor_comments
'Adding full bibliography for 1560152--1560177.cif.'
_cod_database_code               1560168
_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), C27(H27a,H27b), C14(H14a,
 H14b), C18(H18a,H18b), C28(H28a,H28b), C30(H30a,H30b), C17(H17a,H17b),
 C31(H31a,H31b), C10(H10a,H10b)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C34(H34), C37(H37), C40(H40), C36(H36), C48(H48), C41(H41),
 C21(H21), C35(H35), C39(H39), C24(H24), C47(H47), C23(H23), C22(H22), C50(H50),
  C49(H49), C46(H46)
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 0.79069(4) 0.24804(4) 0.93173(2) 0.02273(16) Uani 1.000000 .
P2 P 0.71188(7) 0.76439(6) 0.78041(5) 0.0289(2) Uani 1.000000 .
Cl9 Cl 0.82059(12) 0.52031(10) 0.57069(7) 0.0632(3) Uani 1.000000 .
Cl11 Cl 1.03848(11) 0.52079(10) 0.70216(8) 0.0673(3) Uani 1.000000 .
O32 O 0.22660(19) 0.12327(16) 0.79957(11) 0.0250(4) Uani 1.000000 .
O13 O 0.33525(19) 0.32417(16) 0.73875(11) 0.0247(4) Uani 1.000000 .
O29 O 0.30437(19) -0.08670(16) 0.74618(12) 0.0270(4) Uani 1.000000 .
O19 O 0.3131(2) 0.08539(17) 0.51438(12) 0.0288(4) Uani 1.000000 .
F6 F 0.6069(2) 0.69193(19) 0.70150(12) 0.0469(5) Uani 1.000000 .
O16 O 0.4830(2) 0.31329(17) 0.60373(11) 0.0270(4) Uani 1.000000 .
F4 F 0.7272(3) 0.63811(18) 0.80757(13) 0.0513(5) Uani 1.000000 .
O26 O 0.2700(2) -0.12031(17) 0.57651(12) 0.0300(4) Uani 1.000000 .
F3 F 0.6940(3) 0.88866(19) 0.75103(15) 0.0597(6) Uani 1.000000 .
F8 F 0.8421(2) 0.7701(2) 0.72814(17) 0.0613(6) Uani 1.000000 .
F5 F 0.5785(3) 0.7549(3) 0.82936(15) 0.0659(7) Uani 1.000000 .
N44 N 0.4959(2) 0.11931(19) 0.70622(13) 0.0233(4) Uani 1.000000 .
H44a H 0.4116(2) 0.06223(19) 0.69828(13) 0.0280(5) Uiso 1.000000 R
H44b H 0.4791(2) 0.19081(19) 0.69678(13) 0.0280(5) Uiso 1.000000 R
F7 F 0.8160(3) 0.8352(2) 0.85804(16) 0.0683(8) Uani 1.000000 .
C38 C 0.6908(3) 0.2296(2) 0.81816(16) 0.0229(5) Uani 1.000000 .
C12 C 0.3179(2) 0.3368(2) 0.81984(15) 0.0215(5) Uani 1.000000 .
C42 C 0.8358(3) 0.2224(2) 0.81550(16) 0.0248(5) Uani 1.000000 .
H42 H 0.8639(3) 0.1569(2) 0.79151(16) 0.0297(6) Uiso 1.000000 R
C33 C 0.2605(2) 0.2284(2) 0.85269(15) 0.0222(5) Uani 1.000000 .
C34 C 0.2461(3) 0.2332(3) 0.93477(17) 0.0305(6) Uani 1.000000 .
H34 H 0.2108(3) 0.1616(3) 0.95705(17) 0.0366(7) Uiso 1.000000 R
C43 C 0.5587(3) 0.1293(2) 0.79291(16) 0.0243(5) Uani 1.000000 .
H43a H 0.4872(3) 0.1403(2) 0.82770(16) 0.0291(6) Uiso 1.000000 R
H43b H 0.5797(3) 0.0529(2) 0.80196(16) 0.0291(6) Uiso 1.000000 R
C37 C 0.3535(3) 0.4476(3) 0.86909(17) 0.0279(6) Uani 1.000000 .
H37 H 0.3894(3) 0.5197(3) 0.84746(17) 0.0335(7) Uiso 1.000000 R
C15 C 0.4091(3) 0.4041(2) 0.61879(17) 0.0293(6) Uani 1.000000 .
H15a H 0.4555(3) 0.4773(2) 0.59647(17) 0.0351(7) Uiso 1.000000 R
H15b H 0.3117(3) 0.3752(2) 0.59266(17) 0.0351(7) Uiso 1.000000 R
C20 C 0.2008(3) -0.0074(2) 0.47644(15) 0.0254(5) Uani 1.000000 .
C45 C 0.5900(3) 0.0872(3) 0.64745(17) 0.0286(6) Uani 1.000000 .
H45a H 0.6221(19) 0.0190(13) 0.6630(8) 0.0428(8) Uiso 1.000000 GR
H45b H 0.5379(7) 0.0661(19) 0.5942(3) 0.0428(8) Uiso 1.000000 GR
H45c H 0.6710(12) 0.1555(7) 0.6471(10) 0.0428(8) Uiso 1.000000 GR
C27 C 0.2277(3) -0.2233(2) 0.61972(18) 0.0314(6) Uani 1.000000 .
H27a H 0.1272(3) -0.2391(2) 0.62679(18) 0.0376(7) Uiso 1.000000 R
H27b H 0.2428(3) -0.2951(2) 0.58982(18) 0.0376(7) Uiso 1.000000 R
C14 C 0.4089(3) 0.4322(2) 0.70810(17) 0.0280(5) Uani 1.000000 .
H14a H 0.3616(3) 0.4960(2) 0.71899(17) 0.0336(7) Uiso 1.000000 R
H14b H 0.5062(3) 0.4603(2) 0.73448(17) 0.0336(7) Uiso 1.000000 R
C40 C 0.8423(3) 0.4097(2) 0.88265(18) 0.0282(6) Uani 1.000000 .
H40 H 0.8760(3) 0.4876(2) 0.91064(18) 0.0338(7) Uiso 1.000000 R
C18 C 0.3412(4) 0.1965(3) 0.47879(17) 0.0331(6) Uani 1.000000 .
H18a H 0.3458(4) 0.1800(3) 0.42108(17) 0.0397(7) Uiso 1.000000 R
H18b H 0.2653(4) 0.2358(3) 0.48616(17) 0.0397(7) Uiso 1.000000 R
C28 C 0.3166(3) -0.1947(2) 0.70051(18) 0.0303(6) Uani 1.000000 .
H28a H 0.4159(3) -0.1854(2) 0.69231(18) 0.0364(7) Uiso 1.000000 R
H28b H 0.2879(3) -0.2626(2) 0.73149(18) 0.0364(7) Uiso 1.000000 R
C30 C 0.1652(3) -0.0922(3) 0.76889(18) 0.0305(6) Uani 1.000000 .
H30a H 0.1018(3) -0.0856(3) 0.72232(18) 0.0366(7) Uiso 1.000000 R
H30b H 0.1260(3) -0.1692(3) 0.78896(18) 0.0366(7) Uiso 1.000000 R
C36 C 0.3351(3) 0.4502(3) 0.95152(18) 0.0341(7) Uani 1.000000 .
H36 H 0.3576(3) 0.5243(3) 0.98445(18) 0.0410(8) Uiso 1.000000 R
C48 C 0.9101(3) 0.2201(3) 1.0321(2) 0.0406(7) Uani 1.000000 .
H48 H 1.0086(3) 0.2488(3) 1.0446(2) 0.0487(9) Uiso 1.000000 R
C41 C 0.9279(3) 0.3330(3) 0.85599(17) 0.0285(6) Uani 1.000000 .
H41 H 1.0271(3) 0.3522(3) 0.86376(17) 0.0342(7) Uiso 1.000000 R
C17 C 0.4813(3) 0.2784(3) 0.51920(17) 0.0325(6) Uani 1.000000 .
H17a H 0.5042(3) 0.3513(3) 0.49235(17) 0.0390(7) Uiso 1.000000 R
H17b H 0.5555(3) 0.2371(3) 0.51180(17) 0.0390(7) Uiso 1.000000 R
C25 C 0.1805(3) -0.1186(2) 0.50836(15) 0.0247(5) Uani 1.000000 .
C21 C 0.1116(3) 0.0014(3) 0.40915(18) 0.0336(6) Uani 1.000000 .
H21 H 0.1224(3) 0.0756(3) 0.38872(18) 0.0403(8) Uiso 1.000000 R
C35 C 0.2839(3) 0.3441(3) 0.98406(17) 0.0359(7) Uani 1.000000 .
H35 H 0.2746(3) 0.3465(3) 1.03917(17) 0.0430(8) Uiso 1.000000 R
C31 C 0.1785(3) 0.0110(3) 0.83366(18) 0.0312(6) Uani 1.000000 .
H31a H 0.2464(3) 0.0072(3) 0.87881(18) 0.0375(7) Uiso 1.000000 R
H31b H 0.0869(3) 0.0062(3) 0.85342(18) 0.0375(7) Uiso 1.000000 R
C39 C 0.6966(3) 0.3466(3) 0.85916(17) 0.0282(6) Uani 1.000000 .
H39 H 0.6185(3) 0.3763(3) 0.86879(17) 0.0338(7) Uiso 1.000000 R
C24 C 0.0762(3) -0.2198(3) 0.47027(19) 0.0328(6) Uani 1.000000 .
H24 H 0.0640(3) -0.2942(3) 0.49061(19) 0.0394(7) Uiso 1.000000 R
C47 C 0.8077(4) 0.2810(4) 1.05580(19) 0.0423(7) Uani 1.000000 .
H47 H 0.8271(4) 0.3568(4) 1.08659(19) 0.0507(9) Uiso 1.000000 R
C23 C -0.0104(3) -0.2098(3) 0.40128(19) 0.0392(7) Uani 1.000000 .
H23 H -0.0794(3) -0.2779(3) 0.37518(19) 0.0470(8) Uiso 1.000000 R
C22 C 0.0064(3) -0.0998(3) 0.37215(19) 0.0405(7) Uani 1.000000 .
H22 H -0.0532(3) -0.0930(3) 0.32717(19) 0.0486(9) Uiso 1.000000 R
C50 C 0.6881(4) 0.0990(3) 0.9820(2) 0.0488(9) Uani 1.000000 .
H50 H 0.6148(4) 0.0339(3) 0.9559(2) 0.0585(10) Uiso 1.000000 R
C49 C 0.8349(4) 0.1067(3) 0.9856(2) 0.0447(8) Uani 1.000000 .
H49 H 0.8755(4) 0.0487(3) 0.9621(2) 0.0536(9) Uiso 1.000000 R
C46 C 0.6702(4) 0.2055(4) 1.0240(2) 0.0474(9) Uani 1.000000 .
H46 H 0.5836(4) 0.2234(4) 1.0300(2) 0.0568(10) Uiso 1.000000 R
C10 C 0.8552(4) 0.4791(3) 0.6684(3) 0.0522(9) Uani 1.000000 .
H10a H 0.8061(4) 0.5186(3) 0.7062(3) 0.0627(11) Uiso 1.000000 R
H10b H 0.8178(4) 0.3918(3) 0.6672(3) 0.0627(11) 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 41.65(10) . . ?
C40 Fe1 C38 68.98(10) . . ?
C40 Fe1 C42 68.54(11) . . ?
C48 Fe1 C38 162.08(13) . . ?
C48 Fe1 C42 124.99(12) . . ?
C48 Fe1 C40 121.36(13) . . ?
C41 Fe1 C38 69.28(10) . . ?
C41 Fe1 C42 40.67(11) . . ?
C41 Fe1 C40 40.59(11) . . ?
C41 Fe1 C48 108.16(12) . . ?
C39 Fe1 C38 41.22(10) . . ?
C39 Fe1 C42 69.14(10) . . ?
C39 Fe1 C40 40.52(10) . . ?
C39 Fe1 C48 155.81(13) . . ?
C39 Fe1 C41 68.56(11) . . ?
C47 Fe1 C38 154.64(12) . . ?
C47 Fe1 C42 163.39(12) . . ?
C47 Fe1 C40 110.17(14) . . ?
C47 Fe1 C48 40.43(14) . . ?
C47 Fe1 C41 127.62(13) . . ?
C47 Fe1 C39 121.41(13) . . ?
C50 Fe1 C38 105.74(13) . . ?
C50 Fe1 C42 117.88(14) . . ?
C50 Fe1 C40 164.48(15) . . ?
C50 Fe1 C48 67.98(14) . . ?
C50 Fe1 C41 152.81(15) . . ?
C50 Fe1 C39 126.15(14) . . ?
C50 Fe1 C47 67.98(15) . . ?
C49 Fe1 C38 123.65(13) . . ?
C49 Fe1 C42 105.33(13) . . ?
C49 Fe1 C40 154.73(13) . . ?
C49 Fe1 C48 40.87(15) . . ?
C49 Fe1 C41 118.90(13) . . ?
C49 Fe1 C39 162.29(14) . . ?
C49 Fe1 C47 68.39(15) . . ?
C49 Fe1 C50 40.30(16) . . ?
C46 Fe1 C38 118.65(13) . . ?
C46 Fe1 C42 152.99(14) . . ?
C46 Fe1 C40 128.27(14) . . ?
C46 Fe1 C48 68.19(13) . . ?
C46 Fe1 C41 165.54(15) . . ?
C46 Fe1 C39 108.66(13) . . ?
C46 Fe1 C47 40.68(15) . . ?
C46 Fe1 C50 40.31(17) . . ?
C46 Fe1 C49 68.20(15) . . ?
F4 P2 F6 89.65(11) . . ?
F3 P2 F6 88.78(12) . . ?
F3 P2 F4 178.43(13) . . ?
F8 P2 F6 88.05(13) . . ?
F8 P2 F4 89.91(12) . . ?
F8 P2 F3 89.92(14) . . ?
F5 P2 F6 89.61(13) . . ?
F5 P2 F4 89.65(13) . . ?
F5 P2 F3 90.46(14) . . ?
F5 P2 F8 177.63(15) . . ?
F7 P2 F6 179.59(13) . . ?
F7 P2 F4 90.06(12) . . ?
F7 P2 F3 91.51(13) . . ?
F7 P2 F8 91.66(15) . . ?
F7 P2 F5 90.68(15) . . ?
C31 O32 C33 116.5(2) . . ?
C14 O13 C12 115.75(19) . . ?
C30 O29 C28 114.8(2) . . ?
C18 O19 C20 116.4(2) . . ?
C17 O16 C15 112.1(2) . . ?
C25 O26 C27 115.9(2) . . ?
H44b N44 H44a 107.8 . . ?
C43 N44 H44a 109.00(12) . . ?
C43 N44 H44b 109.00(13) . . ?
C45 N44 H44a 109.00(13) . . ?
C45 N44 H44b 109.00(14) . . ?
C45 N44 C43 112.92(19) . . ?
C42 C38 Fe1 69.82(15) . . ?
C43 C38 Fe1 119.38(18) . . ?
C43 C38 C42 126.7(2) . . ?
C39 C38 Fe1 70.32(15) . . ?
C39 C38 C42 107.4(2) . . ?
C39 C38 C43 125.4(2) . . ?
C33 C12 O13 116.1(2) . . ?
C37 C12 O13 124.1(2) . . ?
C37 C12 C33 119.8(2) . . ?
C38 C42 Fe1 68.54(15) . . ?
H42 C42 Fe1 126.76(7) . . ?
H42 C42 C38 126.07(15) . . ?
C41 C42 Fe1 70.19(16) . . ?
C41 C42 C38 107.9(2) . . ?
C41 C42 H42 126.07(14) . . ?
C12 C33 O32 116.0(2) . . ?
C34 C33 O32 124.6(2) . . ?
C34 C33 C12 119.4(2) . . ?
H34 C34 C33 119.74(17) . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.74(18) . . ?
C38 C43 N44 115.5(2) . . ?
H43a C43 N44 108.40(12) . . ?
H43a C43 C38 108.40(14) . . ?
H43b C43 N44 108.40(13) . . ?
H43b C43 C38 108.40(14) . . ?
H43b C43 H43a 107.5 . . ?
H37 C37 C12 120.20(16) . . ?
C36 C37 C12 119.6(3) . . ?
C36 C37 H37 120.20(17) . . ?
H15a C15 O16 109.79(14) . . ?
H15b C15 O16 109.79(14) . . ?
H15b C15 H15a 108.2 . . ?
C14 C15 O16 109.4(2) . . ?
C14 C15 H15a 109.79(14) . . ?
C14 C15 H15b 109.79(15) . . ?
C25 C20 O19 115.9(2) . . ?
C21 C20 O19 124.8(3) . . ?
C21 C20 C25 119.3(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 . . ?
H27a C27 O26 110.20(14) . . ?
H27b C27 O26 110.20(15) . . ?
H27b C27 H27a 108.5 . . ?
C28 C27 O26 107.6(2) . . ?
C28 C27 H27a 110.20(16) . . ?
C28 C27 H27b 110.20(15) . . ?
C15 C14 O13 108.6(2) . . ?
H14a C14 O13 109.98(13) . . ?
H14a C14 C15 109.98(14) . . ?
H14b C14 O13 109.98(14) . . ?
H14b C14 C15 109.98(15) . . ?
H14b C14 H14a 108.4 . . ?
H40 C40 Fe1 127.09(8) . . ?
C41 C40 Fe1 69.41(15) . . ?
C41 C40 H40 125.87(15) . . ?
C39 C40 Fe1 69.20(16) . . ?
C39 C40 H40 125.87(15) . . ?
C39 C40 C41 108.3(2) . . ?
H18a C18 O19 109.98(14) . . ?
H18b C18 O19 109.98(15) . . ?
H18b C18 H18a 108.4 . . ?
C17 C18 O19 108.6(2) . . ?
C17 C18 H18a 109.98(15) . . ?
C17 C18 H18b 109.98(16) . . ?
C27 C28 O29 113.1(2) . . ?
H28a C28 O29 108.96(14) . . ?
H28a C28 C27 108.96(16) . . ?
H28b C28 O29 108.96(14) . . ?
H28b C28 C27 108.96(15) . . ?
H28b C28 H28a 107.8 . . ?
H30a C30 O29 110.11(14) . . ?
H30b C30 O29 110.11(13) . . ?
H30b C30 H30a 108.4 . . ?
C31 C30 O29 108.0(2) . . ?
C31 C30 H30a 110.11(15) . . ?
C31 C30 H30b 110.11(15) . . ?
H36 C36 C37 119.74(17) . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.74(17) . . ?
H48 C48 Fe1 126.45(9) . . ?
C47 C48 Fe1 69.78(18) . . ?
C47 C48 H48 126.1(2) . . ?
C49 C48 Fe1 69.26(18) . . ?
C49 C48 H48 126.1(2) . . ?
C49 C48 C47 107.8(3) . . ?
C42 C41 Fe1 69.14(15) . . ?
C40 C41 Fe1 70.00(15) . . ?
C40 C41 C42 108.3(2) . . ?
H41 C41 Fe1 126.56(7) . . ?
H41 C41 C42 125.87(14) . . ?
H41 C41 C40 125.87(15) . . ?
C18 C17 O16 114.3(2) . . ?
H17a C17 O16 108.69(13) . . ?
H17a C17 C18 108.69(15) . . ?
H17b C17 O16 108.69(15) . . ?
H17b C17 C18 108.69(16) . . ?
H17b C17 H17a 107.6 . . ?
C20 C25 O26 116.5(2) . . ?
C24 C25 O26 123.7(3) . . ?
C24 C25 C20 119.8(3) . . ?
H21 C21 C20 119.82(18) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.82(19) . . ?
C36 C35 C34 120.1(3) . . ?
H35 C35 C34 119.96(18) . . ?
H35 C35 C36 119.96(17) . . ?
C30 C31 O32 108.3(2) . . ?
H31a C31 O32 110.05(14) . . ?
H31a C31 C30 110.05(15) . . ?
H31b C31 O32 110.05(13) . . ?
H31b C31 C30 110.05(15) . . ?
H31b C31 H31a 108.4 . . ?
C38 C39 Fe1 68.46(15) . . ?
C40 C39 Fe1 70.27(15) . . ?
C40 C39 C38 108.2(2) . . ?
H39 C39 Fe1 126.92(8) . . ?
H39 C39 C38 125.92(14) . . ?
H39 C39 C40 125.92(15) . . ?
H24 C24 C25 120.04(18) . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.04(19) . . ?
C48 C47 Fe1 69.79(18) . . ?
H47 C47 Fe1 126.45(11) . . ?
H47 C47 C48 126.1(2) . . ?
C46 C47 Fe1 69.18(18) . . ?
C46 C47 C48 107.7(3) . . ?
C46 C47 H47 126.1(2) . . ?
H23 C23 C24 120.03(19) . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.03(18) . . ?
C23 C22 C21 120.5(3) . . ?
H22 C22 C21 119.74(19) . . ?
H22 C22 C23 119.74(18) . . ?
H50 C50 Fe1 126.31(11) . . ?
C49 C50 Fe1 69.96(19) . . ?
C49 C50 H50 125.5(2) . . ?
C46 C50 Fe1 69.8(2) . . ?
C46 C50 H50 125.5(2) . . ?
C46 C50 C49 108.9(3) . . ?
C48 C49 Fe1 69.87(18) . . ?
C50 C49 Fe1 69.74(19) . . ?
C50 C49 C48 107.5(3) . . ?
H49 C49 Fe1 125.72(10) . . ?
H49 C49 C48 126.2(2) . . ?
H49 C49 C50 126.2(2) . . ?
C47 C46 Fe1 70.14(18) . . ?
C50 C46 Fe1 69.91(19) . . ?
C50 C46 C47 108.0(3) . . ?
H46 C46 Fe1 125.54(10) . . ?
H46 C46 C47 126.0(2) . . ?
H46 C46 C50 126.0(2) . . ?
Cl11 C10 Cl9 111.7(2) . . ?
H10a C10 Cl9 109.27(13) . . ?
H10a C10 Cl11 109.27(14) . . ?
H10b C10 Cl9 109.27(13) . . ?
H10b C10 Cl11 109.27(13) . . ?
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 2.018(3) . ?
Fe1 C42 2.035(3) . ?
Fe1 C40 2.057(3) . ?
Fe1 C48 2.052(3) . ?
Fe1 C41 2.049(3) . ?
Fe1 C39 2.043(3) . ?
Fe1 C47 2.052(3) . ?
Fe1 C50 2.041(3) . ?
Fe1 C49 2.043(3) . ?
Fe1 C46 2.039(3) . ?
P2 F6 1.608(2) . ?
P2 F4 1.5940(19) . ?
P2 F3 1.593(2) . ?
P2 F8 1.594(2) . ?
P2 F5 1.582(2) . ?
P2 F7 1.584(2) . ?
Cl9 C10 1.767(4) . ?
Cl11 C10 1.754(4) . ?
O32 C33 1.372(3) . ?
O32 C31 1.440(3) . ?
O13 C12 1.376(3) . ?
O13 C14 1.428(3) . ?
O29 C28 1.426(3) . ?
O29 C30 1.428(3) . ?
O19 C20 1.372(3) . ?
O19 C18 1.429(3) . ?
O16 C15 1.425(3) . ?
O16 C17 1.425(3) . ?
O26 C27 1.431(3) . ?
O26 C25 1.375(3) . ?
N44 H44a 0.9000 . ?
N44 H44b 0.9000 . ?
N44 C43 1.502(3) . ?
N44 C45 1.483(3) . ?
C38 C42 1.441(3) . ?
C38 C43 1.486(3) . ?
C38 C39 1.430(4) . ?
C12 C33 1.408(4) . ?
C12 C37 1.389(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.420(4) . ?
C33 C34 1.386(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(4) . ?
C43 H43a 0.9700 . ?
C43 H43b 0.9700 . ?
C37 H37 0.9300 . ?
C37 C36 1.401(4) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 C14 1.494(4) . ?
C20 C25 1.401(4) . ?
C20 C21 1.386(4) . ?
C45 H45a 0.9600 . ?
C45 H45b 0.9600 . ?
C45 H45c 0.9600 . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C27 C28 1.496(4) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C40 H40 0.9300 . ?
C40 C41 1.424(4) . ?
C40 C39 1.420(4) . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C18 C17 1.504(4) . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C30 C31 1.494(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.371(5) . ?
C48 H48 0.9300 . ?
C48 C47 1.418(5) . ?
C48 C49 1.430(5) . ?
C41 H41 0.9300 . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C25 C24 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(4) . ?
C35 H35 0.9300 . ?
C31 H31a 0.9700 . ?
C31 H31b 0.9700 . ?
C39 H39 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.398(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.422(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.369(5) . ?
C22 H22 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.407(5) . ?
C50 C46 1.406(6) . ?
C49 H49 0.9300 . ?
C46 H46 0.9300 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
