#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:25:18 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560164.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_1560164
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                94.740(2)
_cell_angle_beta                 95.623(2)
_cell_angle_gamma                104.722(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8440(3)
_cell_length_b                   11.6767(3)
_cell_length_c                   16.7383(5)
_cell_measurement_reflns_used    7182
_cell_measurement_temperature    333(2)
_cell_measurement_theta_max      70.2770
_cell_measurement_theta_min      2.6700
_cell_volume                     1840.28(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      333(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9755
_diffrn_measured_fraction_theta_max 0.9755
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -40.00   0.50    0.05    --    0.00 122.00  22.00   50
  2  ω    -85.00 -60.00   0.50    0.08    --  -55.36 122.00  22.00   50
  3  ω    -88.00 -63.00   0.50    0.08    -- -102.00 122.00  22.00   50
  4  ω    -55.00 -21.00   0.50    0.08    -- -102.00  50.00 -30.00   68
  5  ω    -17.00  12.00   0.50    0.08    --  -55.36  15.00   0.00   58
  6  ω      2.00  27.00   0.50    0.08    --  -55.36  30.00   0.00   50
  7  ω     25.00  70.00   0.50    0.05    --    0.00  19.00 -60.00   90
  8  ω     41.00  70.00   0.50    0.05    --    0.00  19.00-150.00   58
  9  ω     -4.00  32.00   0.50    0.05    --    0.00  19.00-150.00   72
 10  ω    -21.00  15.00   0.50    0.05    --    0.00  19.00 -60.00   72
 11  ω    -33.00  -7.00   0.50    0.08    --  -55.36  30.00   0.00   52
 12  ω    -33.00  25.00   0.50    0.08    --  -55.36  30.00 -60.00  116
 13  ω     -2.00  27.00   0.50    0.08    --  -55.36  15.00-120.00   58
 14  ω    -19.00  12.00   0.50    0.08    --  -55.36  15.00 -90.00   62
 15  ω    -33.00  25.00   0.50    0.08    --  -55.36  30.00  30.00  116
 16  ω    -16.00  10.00   0.50    0.08    --  -55.36  15.00 150.00   52
 17  ω     19.00  44.00   0.50    0.05    --    0.00-122.00 -59.00   50
 18  ω     54.00  97.00   0.50    0.08    --   55.36-122.00 -59.00   86
 19  ω     66.00  91.00   0.50    0.08    --  110.71-122.00 -59.00   50
 20  ω     51.00 106.00   0.50    0.08    --  110.71-111.00   0.00  110
 21  ω     56.00  81.00   0.50    0.08    --   55.36-150.00 138.00   50
 22  ω     33.00  58.00   0.50    0.05    --    0.00-150.00 138.00   50
 23  ω     77.00 129.00   0.50    0.08    --  110.71-150.00 138.00  104
 24  ω     26.00  55.00   0.50    0.08    --  110.71 -50.00  60.00   58
 25  ω     26.00  51.00   0.50    0.08    --  110.71 -50.00  90.00   50
 26  ω     28.00  53.00   0.50    0.08    --  110.71-111.00  30.00   50
 27  ω     33.00  58.00   0.50    0.08    --  110.71 -50.00 -30.00   50
 28  ω     30.00  59.00   0.50    0.08    --  110.71 -50.00   0.00   58
 29  ω     31.00 107.00   0.50    0.08    --  110.71-111.00 -60.00  152
 30  ω     26.00  57.00   0.50    0.08    --  110.71 -50.00-180.00   62
 31  ω     26.00  58.00   0.50    0.08    --  110.71 -50.00-150.00   64
 32  ω     21.00 107.00   0.50    0.08    --  110.71-111.00-150.00  172
 33  ω     26.00  59.00   0.50    0.08    --  110.71 -50.00 -90.00   66
 34  ω     89.00 160.00   0.50    0.08    --  110.71 111.00-120.00  142
 35  ω    111.00 143.00   0.50    0.08    --  110.71 178.00-150.00   64
 36  ω     90.00 138.00   0.50    0.08    --  110.71 178.00 -90.00   96
 37  ω     83.00 137.00   0.50    0.08    --   55.36 122.00  22.00  108
 38  ω     81.00 111.00   0.50    0.08    --  110.71 122.00  22.00   60
 39  ω     98.00 132.00   0.50    0.08    --  110.71 111.00  60.00   68
 40  ω    145.00 171.00   0.50    0.08    --  110.71 111.00   0.00   52
 41  ω    113.00 138.00   0.50    0.08    --  110.71 178.00 120.00   50
 42  ω     87.00 175.00   0.50    0.08    --  110.71 111.00  90.00  176
 43  ω     93.00 124.00   0.50    0.08    --  110.71 111.00   0.00   62
 44  ω     79.00 111.00   0.50    0.08    --   55.36 125.00 -90.00   64
 45  ω     82.00 138.00   0.50    0.08    --   55.36 125.00 -60.00  112
 46  ω     63.00 137.00   0.50    0.08    --   55.36 150.00-175.00  148
 47  ω     61.00 125.00   0.50    0.08    --  110.71 150.00-175.00  128
 48  ω     49.00  83.00   0.50    0.08    --  110.71 178.00 -90.00   68
 49  ω     48.00  74.00   0.50    0.08    --  110.71 178.00-150.00   52
 50  ω     48.00 145.00   0.50    0.08    --  110.71 178.00-120.00  194
 51  ω     48.00  97.00   0.50    0.08    --  110.71 178.00  30.00   98
 52  ω     53.00  80.00   0.50    0.08    --  110.71 178.00 120.00   54
 53  ω    -82.00 -57.00   0.50    0.05    --    0.00 150.00-175.00   50
 54  ω   -110.00 -61.00   0.50    0.08    --  -55.36 150.00-175.00   98
 55  ω    -96.00 -20.00   0.50    0.08    -- -102.00  77.00-120.00  152
 56  ω    -53.00 -26.00   0.50    0.08    -- -102.00  50.00-120.00   54
 57  ω   -122.00 -79.00   0.50    0.08    -- -102.00 150.00-175.00   86
 58  ω   -136.00 -77.00   0.50    0.08    -- -102.00 -63.00   0.00  118
 59  ω   -113.00 -84.00   0.50    0.08    -- -102.00-122.00 -59.00   58
 60  ω   -118.00 -87.00   0.50    0.08    -- -102.00 -91.00-120.00   62
 61  ω   -137.00 -81.00   0.50    0.08    --  -55.36-122.00 -59.00  112
 62  ω   -107.00 -82.00   0.50    0.08    --  -55.36-125.00-120.00   50
 63  ω   -142.00-116.00   0.50    0.08    --  -55.36-125.00-120.00   52
 64  ω   -174.00-118.00   0.50    0.08    -- -102.00-122.00 -59.00  112
 65  ω   -138.00-111.00   0.50    0.08    --  -55.36-125.00  30.00   54
 66  ω    -86.00 -61.00   0.50    0.08    --  -55.36-150.00 138.00   50
 67  ω   -107.00 -82.00   0.50    0.08    -- -102.00 -91.00  60.00   50
 68  ω   -148.00-122.00   0.50    0.08    -- -102.00 -91.00  60.00   52
 69  ω   -175.00-150.00   0.50    0.08    -- -102.00 -63.00   0.00   50
 70  ω   -174.00-147.00   0.50    0.08    -- -102.00 -91.00-120.00   54
;
_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  0.0554
_diffrn_reflns_av_unetI/netI     0.0509
_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       -19
_diffrn_reflns_number            18575
_diffrn_reflns_theta_full        71.3071
_diffrn_reflns_theta_max         71.31
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    5.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56844
_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    1.4805
_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         0.7457
_refine_diff_density_min         -0.5512
_refine_diff_density_rms         0.0774
_refine_ls_d_res_high            0.8139
_refine_ls_d_res_low             16.5535
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9914
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.0703
_refine_ls_shift/su_mean         0.0038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1549P)²+0.6871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2246
_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                5571
_reflns_number_total             6963
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0sc06876d3.cif
_cod_data_source_block           200317_horie_9_+60
_cod_depositor_comments
'Adding full bibliography for 1560152--1560177.cif.'
_cod_database_code               1560164
_olex2_refinement_description
;
1. Restrained distances
 C27-C28
 1.54 with sigma of 0.02
;
_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 1.28663(6) 0.74461(5) 0.93210(3) 0.0568(2) Uani 1.000000 .
P1 P 0.20532(13) 0.26778(10) 0.78228(8) 0.0714(3) Uani 1.000000 .
Cl9 Cl 0.3204(3) 0.0206(2) 0.57244(15) 0.1457(8) Uani 1.000000 .
Cl11 Cl 0.5378(3) 0.0171(2) 0.70154(18) 0.1508(9) Uani 1.000000 .
O32 O 0.7241(3) 0.6330(3) 0.80066(16) 0.0631(7) Uani 1.000000 .
O19 O 0.8136(3) 0.5854(2) 0.51560(16) 0.0645(7) Uani 1.000000 .
O13 O 0.8313(3) 0.8262(2) 0.73701(15) 0.0613(6) Uani 1.000000 .
O33 O 0.9735(3) 0.8106(2) 0.60173(17) 0.0667(7) Uani 1.000000 .
O29 O 0.7875(4) 0.4210(3) 0.7466(2) 0.0810(9) Uani 1.000000 .
N46 N 0.9938(3) 0.6207(3) 0.7066(2) 0.0582(7) Uani 1.000000 .
O26 O 0.7833(5) 0.3874(3) 0.5798(2) 0.0893(10) Uani 1.000000 .
F6 F 0.1016(5) 0.1993(4) 0.7039(2) 0.1232(13) Uani 1.000000 .
C12 C 0.8153(4) 0.8399(4) 0.8177(2) 0.0569(9) Uani 1.000000 .
C38 C 1.1845(4) 0.7269(3) 0.8194(2) 0.0516(8) Uani 1.000000 .
F4 F 0.2166(6) 0.1434(3) 0.8082(3) 0.1325(15) Uani 1.000000 .
F2 F 0.1885(6) 0.3867(3) 0.7520(3) 0.1415(16) Uani 1.000000 .
C43 C 1.0543(4) 0.6288(4) 0.7942(2) 0.0598(9) Uani 1.000000 .
C42 C 1.1911(4) 0.8409(4) 0.8604(2) 0.0599(9) Uani 1.000000 .
F8 F 0.3296(4) 0.2699(4) 0.7289(3) 0.1372(15) Uani 1.000000 .
C39 C 1.3278(4) 0.7209(4) 0.8165(2) 0.0595(9) Uani 1.000000 .
C33 C 0.7610(4) 0.7357(4) 0.8520(2) 0.0597(9) Uani 1.000000 .
C14 C 0.9040(5) 0.9303(3) 0.7038(3) 0.0653(10) Uani 1.000000 .
F5 F 0.3103(6) 0.3328(4) 0.8579(3) 0.1531(19) Uani 1.000000 .
C20 C 0.7053(4) 0.4911(4) 0.4794(2) 0.0602(9) Uani 1.000000 .
C41 C 1.3341(5) 0.9030(4) 0.8828(3) 0.0684(10) Uani 1.000000 .
C37 C 0.8532(5) 0.9494(4) 0.8652(3) 0.0700(11) Uani 1.000000 .
C51 C 1.0888(5) 0.5911(4) 0.6498(3) 0.0692(10) Uani 1.000000 .
C15 C 0.8999(6) 0.8988(4) 0.6158(3) 0.0723(11) Uani 1.000000 .
C17 C 0.9711(6) 0.7750(4) 0.5180(3) 0.0796(13) Uani 1.000000 .
C40 C 1.4180(4) 0.8287(4) 0.8561(3) 0.0667(10) Uani 1.000000 .
C18 C 0.8349(6) 0.6928(4) 0.4784(2) 0.0776(13) Uani 1.000000 .
C25 C 0.6910(5) 0.3840(4) 0.5129(3) 0.0675(10) Uani 1.000000 .
F7 F 0.0784(6) 0.2584(6) 0.8301(3) 0.173(2) Uani 1.000000 .
C30 C 0.6559(6) 0.4215(4) 0.7725(4) 0.0879(15) Uani 1.000000 .
C34 C 0.7489(5) 0.7428(5) 0.9338(3) 0.0791(13) Uani 1.000000 .
C31 C 0.6758(5) 0.5225(5) 0.8352(3) 0.0823(14) Uani 1.000000 .
C21 C 0.6138(6) 0.4955(5) 0.4120(3) 0.0849(14) Uani 1.000000 .
C35 C 0.7861(6) 0.8502(7) 0.9808(3) 0.0915(16) Uani 1.000000 .
C36 C 0.8370(6) 0.9519(6) 0.9475(3) 0.0883(16) Uani 1.000000 .
C48 C 1.3085(7) 0.7753(6) 1.0554(3) 0.0961(17) Uani 1.000000 .
C46 C 1.3364(8) 0.6095(6) 0.9875(4) 0.0991(19) Uani 1.000000 .
C47 C 1.4080(6) 0.7196(7) 1.0316(3) 0.0962(18) Uani 1.000000 .
C24 C 0.5883(7) 0.2825(5) 0.4752(4) 0.0976(18) Uani 1.000000 .
C23 C 0.5019(6) 0.2916(8) 0.4062(4) 0.109(2) Uani 1.000000 .
C50 C 1.1931(8) 0.5990(6) 0.9839(4) 0.1027(19) Uani 1.000000 .
C22 C 0.5129(7) 0.3953(7) 0.3766(4) 0.106(2) Uani 1.000000 .
C49 C 1.1747(7) 0.7028(7) 1.0263(4) 0.103(2) Uani 1.000000 .
C28 C 0.7957(10) 0.3124(5) 0.7031(4) 0.122(3) Uani 1.000000 .
C27 C 0.7427(11) 0.2885(5) 0.6267(4) 0.134(3) Uani 1.000000 .
C10 C 0.3588(8) -0.0119(7) 0.6708(5) 0.120(2) Uani 1.000000 .
H39 H 1.3562(4) 0.6574(4) 0.7927(2) 0.0714(11) Uiso 1.000000 R
H40 H 1.5163(4) 0.8478(4) 0.8635(3) 0.0801(12) Uiso 1.000000 R
H41 H 1.3675(5) 0.9792(4) 0.9102(3) 0.0820(12) Uiso 1.000000 R
H42 H 1.1137(4) 0.8694(4) 0.8705(2) 0.0719(11) Uiso 1.000000 R
H50 H 1.1212(8) 0.5349(6) 0.9580(4) 0.123(2) Uiso 1.000000 R
H49 H 1.0889(7) 0.7195(7) 1.0334(4) 0.123(2) Uiso 1.000000 R
H48 H 1.3278(7) 0.8491(6) 1.0859(3) 0.115(2) Uiso 1.000000 R
H47 H 1.5057(6) 0.7496(7) 1.0427(3) 0.115(2) Uiso 1.000000 R
H46 H 1.3781(8) 0.5536(6) 0.9648(4) 0.119(2) Uiso 1.000000 R
H34 H 0.7150(5) 0.6733(5) 0.9573(3) 0.0949(16) Uiso 1.000000 R
H35 H 0.7764(6) 0.8533(7) 1.0356(3) 0.110(2) Uiso 1.000000 R
H36 H 0.8615(6) 1.0246(6) 0.9798(3) 0.106(2) Uiso 1.000000 R
H37 H 0.8886(5) 1.0195(4) 0.8427(3) 0.0840(13) Uiso 1.000000 R
H24 H 0.5780(7) 0.2098(5) 0.4961(4) 0.117(2) Uiso 1.000000 R
H23 H 0.4355(6) 0.2239(8) 0.3803(4) 0.130(3) Uiso 1.000000 R
H22 H 0.4519(7) 0.4000(7) 0.3316(4) 0.127(2) Uiso 1.000000 R
H21 H 0.6209(6) 0.5674(5) 0.3904(3) 0.1019(17) Uiso 1.000000 R
H46a H 0.9106(3) 0.5646(3) 0.6977(2) 0.0698(9) Uiso 1.000000 R
H46b H 0.9770(3) 0.6908(3) 0.6969(2) 0.0698(9) Uiso 1.000000 R
H43a H 0.9827(4) 0.6392(4) 0.8279(2) 0.0718(10) Uiso 1.000000 R
H43b H 1.0752(4) 0.5539(4) 0.8038(2) 0.0718(10) Uiso 1.000000 R
H14a H 0.8584(5) 0.9938(3) 0.7135(3) 0.0783(12) Uiso 1.000000 R
H14b H 1.0013(5) 0.9574(3) 0.7291(3) 0.0783(12) Uiso 1.000000 R
H51a H 1.0407(14) 0.577(3) 0.5957(3) 0.1037(16) Uiso 1.000000 GR
H51b H 1.1721(18) 0.6563(14) 0.6532(16) 0.1037(16) Uiso 1.000000 GR
H51c H 1.115(3) 0.5209(19) 0.6635(14) 0.1037(16) Uiso 1.000000 GR
H15a H 0.9431(6) 0.9694(4) 0.5912(3) 0.0868(14) Uiso 1.000000 R
H15b H 0.8023(6) 0.8690(4) 0.5913(3) 0.0868(14) Uiso 1.000000 R
H17a H 0.9913(6) 0.8458(4) 0.4900(3) 0.0955(16) Uiso 1.000000 R
H17b H 1.0463(6) 0.7363(4) 0.5117(3) 0.0955(16) Uiso 1.000000 R
H18a H 0.8391(6) 0.6765(4) 0.4211(2) 0.0931(15) Uiso 1.000000 R
H18b H 0.7574(6) 0.7286(4) 0.4852(2) 0.0931(15) Uiso 1.000000 R
H31a H 0.7449(5) 0.5172(5) 0.8793(3) 0.0988(17) Uiso 1.000000 R
H31b H 0.5871(5) 0.5200(5) 0.8565(3) 0.0988(17) Uiso 1.000000 R
H10a H 0.3180(8) 0.0348(7) 0.7075(5) 0.143(3) Uiso 1.000000 R
H10b H 0.3145(8) -0.0954(7) 0.6741(5) 0.143(3) Uiso 1.000000 R
H30a H 0.5904(6) 0.4288(4) 0.7272(4) 0.1055(18) Uiso 1.000000 R
H30b H 0.6165(6) 0.3473(4) 0.7942(4) 0.1055(18) Uiso 1.000000 R
H28a H 0.8947(10) 0.3127(5) 0.7065(4) 0.146(3) Uiso 1.000000 R
H28b H 0.7487(10) 0.2470(5) 0.7312(4) 0.146(3) Uiso 1.000000 R
H27a H 0.6403(11) 0.2641(5) 0.6232(4) 0.160(4) Uiso 1.000000 R
H27b H 0.7732(11) 0.2220(5) 0.6031(4) 0.160(4) 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 41.33(15) . . ?
C39 Fe1 C38 41.59(14) . . ?
C39 Fe1 C42 69.09(15) . . ?
C41 Fe1 C38 69.02(16) . . ?
C41 Fe1 C42 40.30(17) . . ?
C41 Fe1 C39 68.62(17) . . ?
C40 Fe1 C38 69.15(16) . . ?
C40 Fe1 C42 68.26(17) . . ?
C40 Fe1 C39 40.64(18) . . ?
C40 Fe1 C41 40.58(18) . . ?
C48 Fe1 C38 155.2(2) . . ?
C48 Fe1 C42 121.9(2) . . ?
C48 Fe1 C39 162.9(2) . . ?
C48 Fe1 C41 110.2(2) . . ?
C48 Fe1 C40 127.5(2) . . ?
C46 Fe1 C38 124.8(2) . . ?
C46 Fe1 C42 163.6(3) . . ?
C46 Fe1 C39 106.0(2) . . ?
C46 Fe1 C41 154.0(2) . . ?
C46 Fe1 C40 118.9(2) . . ?
C46 Fe1 C48 67.1(3) . . ?
C47 Fe1 C38 162.7(2) . . ?
C47 Fe1 C42 155.0(3) . . ?
C47 Fe1 C39 125.3(2) . . ?
C47 Fe1 C41 120.8(2) . . ?
C47 Fe1 C40 108.1(2) . . ?
C47 Fe1 C48 39.5(2) . . ?
C47 Fe1 C46 40.4(3) . . ?
C50 Fe1 C38 106.7(2) . . ?
C50 Fe1 C42 127.6(2) . . ?
C50 Fe1 C39 118.1(2) . . ?
C50 Fe1 C41 165.5(3) . . ?
C50 Fe1 C40 152.4(3) . . ?
C50 Fe1 C48 67.4(3) . . ?
C50 Fe1 C46 39.7(3) . . ?
C50 Fe1 C47 67.3(3) . . ?
C49 Fe1 C38 119.9(2) . . ?
C49 Fe1 C42 109.6(2) . . ?
C49 Fe1 C39 154.0(3) . . ?
C49 Fe1 C41 128.2(3) . . ?
C49 Fe1 C40 164.8(3) . . ?
C49 Fe1 C48 39.8(3) . . ?
C49 Fe1 C46 67.5(3) . . ?
C49 Fe1 C47 67.0(2) . . ?
C49 Fe1 C50 40.8(3) . . ?
F4 P1 F6 88.8(2) . . ?
F2 P1 F6 87.8(2) . . ?
F2 P1 F4 176.6(3) . . ?
F8 P1 F6 86.1(3) . . ?
F8 P1 F4 89.7(3) . . ?
F8 P1 F2 89.9(3) . . ?
F5 P1 F6 178.2(3) . . ?
F5 P1 F4 90.3(2) . . ?
F5 P1 F2 93.1(3) . . ?
F5 P1 F8 92.3(3) . . ?
F7 P1 F6 90.2(3) . . ?
F7 P1 F4 88.7(3) . . ?
F7 P1 F2 91.4(3) . . ?
F7 P1 F8 176.0(3) . . ?
F7 P1 F5 91.4(3) . . ?
C31 O32 C33 117.4(3) . . ?
C18 O19 C20 116.7(3) . . ?
C14 O13 C12 116.6(3) . . ?
C17 O33 C15 112.8(3) . . ?
C28 O29 C30 116.4(5) . . ?
C51 N46 C43 112.9(3) . . ?
C27 O26 C25 114.6(5) . . ?
C33 C12 O13 116.2(3) . . ?
C37 C12 O13 123.7(4) . . ?
C37 C12 C33 120.0(4) . . ?
C43 C38 Fe1 120.0(3) . . ?
C42 C38 Fe1 69.9(2) . . ?
C42 C38 C43 126.0(3) . . ?
C39 C38 Fe1 69.6(2) . . ?
C39 C38 C43 126.7(3) . . ?
C39 C38 C42 106.9(3) . . ?
C38 C43 N46 114.7(3) . . ?
C38 C42 Fe1 68.8(2) . . ?
C41 C42 Fe1 70.6(2) . . ?
C41 C42 C38 108.7(3) . . ?
C38 C39 Fe1 68.8(2) . . ?
C40 C39 Fe1 70.0(2) . . ?
C40 C39 C38 107.8(3) . . ?
C12 C33 O32 115.9(3) . . ?
C34 C33 O32 125.0(4) . . ?
C34 C33 C12 119.1(4) . . ?
C15 C14 O13 108.0(3) . . ?
C25 C20 O19 116.4(4) . . ?
C21 C20 O19 124.5(4) . . ?
C21 C20 C25 119.1(4) . . ?
C42 C41 Fe1 69.1(2) . . ?
C40 C41 Fe1 69.0(2) . . ?
C40 C41 C42 107.8(4) . . ?
C36 C37 C12 118.7(5) . . ?
C14 C15 O33 110.1(3) . . ?
C18 C17 O33 114.9(4) . . ?
C39 C40 Fe1 69.4(2) . . ?
C41 C40 Fe1 70.4(2) . . ?
C41 C40 C39 108.8(4) . . ?
C17 C18 O19 107.6(4) . . ?
C20 C25 O26 115.6(4) . . ?
C24 C25 O26 125.4(5) . . ?
C24 C25 C20 118.9(5) . . ?
C31 C30 O29 109.1(4) . . ?
C35 C34 C33 121.2(5) . . ?
C30 C31 O32 109.4(4) . . ?
C22 C21 C20 121.0(6) . . ?
C36 C35 C34 120.0(5) . . ?
C35 C36 C37 121.0(5) . . ?
C47 C48 Fe1 69.9(3) . . ?
C49 C48 Fe1 69.6(3) . . ?
C49 C48 C47 108.6(6) . . ?
C47 C46 Fe1 70.0(3) . . ?
C50 C46 Fe1 69.7(3) . . ?
C50 C46 C47 107.9(6) . . ?
C48 C47 Fe1 70.6(3) . . ?
C46 C47 Fe1 69.6(3) . . ?
C46 C47 C48 108.2(6) . . ?
C23 C24 C25 119.4(6) . . ?
C22 C23 C24 121.2(6) . . ?
C46 C50 Fe1 70.5(3) . . ?
C49 C50 Fe1 70.0(3) . . ?
C49 C50 C46 108.0(6) . . ?
C23 C22 C21 120.4(6) . . ?
C48 C49 Fe1 70.6(3) . . ?
C50 C49 Fe1 69.2(3) . . ?
C50 C49 C48 107.3(5) . . ?
C27 C28 O29 118.7(6) . . ?
C28 C27 O26 113.9(6) . . ?
Cl11 C10 Cl9 113.2(4) . . ?
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 2.017(4) . ?
Fe1 C42 2.032(4) . ?
Fe1 C39 2.027(4) . ?
Fe1 C41 2.052(4) . ?
Fe1 C40 2.034(4) . ?
Fe1 C48 2.046(5) . ?
Fe1 C46 2.034(5) . ?
Fe1 C47 2.038(5) . ?
Fe1 C50 2.023(5) . ?
Fe1 C49 2.033(5) . ?
P1 F6 1.598(4) . ?
P1 F4 1.576(3) . ?
P1 F2 1.558(3) . ?
P1 F8 1.581(4) . ?
P1 F5 1.559(4) . ?
P1 F7 1.534(4) . ?
Cl9 C10 1.747(8) . ?
Cl11 C10 1.725(8) . ?
O32 C33 1.363(5) . ?
O32 C31 1.446(5) . ?
O19 C20 1.372(5) . ?
O19 C18 1.423(5) . ?
O13 C12 1.377(4) . ?
O13 C14 1.429(5) . ?
O33 C15 1.420(5) . ?
O33 C17 1.424(5) . ?
O29 C30 1.407(7) . ?
O29 C28 1.434(7) . ?
N46 C43 1.513(5) . ?
N46 C51 1.477(5) . ?
O26 C25 1.363(6) . ?
O26 C27 1.444(6) . ?
C12 C33 1.393(6) . ?
C12 C37 1.391(6) . ?
C38 C43 1.484(5) . ?
C38 C42 1.429(5) . ?
C38 C39 1.436(5) . ?
C42 C41 1.407(6) . ?
C39 C40 1.410(6) . ?
C33 C34 1.383(6) . ?
C14 C15 1.483(6) . ?
C20 C25 1.392(6) . ?
C20 C21 1.387(6) . ?
C41 C40 1.417(6) . ?
C37 C36 1.402(7) . ?
C17 C18 1.491(7) . ?
C25 C24 1.403(7) . ?
C30 C31 1.472(8) . ?
C34 C35 1.368(8) . ?
C21 C22 1.373(9) . ?
C35 C36 1.354(9) . ?
C48 C47 1.379(9) . ?
C48 C49 1.389(9) . ?
C46 C47 1.405(9) . ?
C46 C50 1.379(9) . ?
C24 C23 1.394(10) . ?
C23 C22 1.329(10) . ?
C50 C49 1.415(10) . ?
C28 C27 1.312(9) . ?
