#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:25:18 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560174.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_1560174
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             2020-09-22
_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                94.613(3)
_cell_angle_beta                 95.802(3)
_cell_angle_gamma                104.684(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8649(3)
_cell_length_b                   11.7188(4)
_cell_length_c                   16.7606(6)
_cell_measurement_reflns_used    6251
_cell_measurement_temperature    358(2)
_cell_measurement_theta_max      71.0030
_cell_measurement_theta_min      2.6950
_cell_volume                     1853.36(11)
_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      358
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9741
_diffrn_measured_fraction_theta_max 0.9741
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  44.00   0.50    0.05    --    0.00-122.00 -59.00   50
  2  ω     40.00  66.00   0.50    0.11    --   55.36-122.00 -59.00   52
  3  ω     27.00  52.00   0.50    0.11    --  110.71-122.00 -59.00   50
  4  ω     35.00 106.00   0.50    0.11    --  110.71-111.00 -30.00  142
  5  ω     79.00 107.00   0.50    0.11    --  110.71-111.00 -60.00   56
  6  ω     57.00 107.00   0.50    0.11    --  110.71-111.00-150.00  100
  7  ω     46.00  73.00   0.50    0.11    --  110.71 -63.00 -30.00   54
  8  ω     33.00  59.00   0.50    0.11    --  110.71 -50.00   0.00   52
  9  ω     28.00  58.00   0.50    0.11    --  110.71 -50.00  30.00   60
 10  ω     67.00  98.00   0.50    0.11    --  110.71 -91.00  90.00   62
 11  ω     65.00 130.00   0.50    0.11    --  110.71-150.00 138.00  130
 12  ω     56.00  81.00   0.50    0.11    --   55.36-150.00 138.00   50
 13  ω     33.00  58.00   0.50    0.05    --    0.00-150.00 138.00   50
 14  ω     48.00  77.00   0.50    0.05    --    0.00  19.00 -60.00   58
 15  ω     36.00  61.00   0.50    0.05    --    0.00  19.00-150.00   50
 16  ω     -4.00  29.00   0.50    0.05    --    0.00  19.00-150.00   66
 17  ω    -22.00  42.00   0.50    0.05    --    0.00  19.00 -60.00  128
 18  ω    -15.00  11.00   0.50    0.11    --  -55.36  15.00 -30.00   52
 19  ω    -19.00  11.00   0.50    0.11    --  -55.36  15.00 -90.00   60
 20  ω    -13.00  24.00   0.50    0.11    --  -55.36  15.00-120.00   74
 21  ω    -33.00  27.00   0.50    0.11    --  -55.36  30.00 -60.00  120
 22  ω    -29.00  19.00   0.50    0.11    --  -55.36  30.00  30.00   96
 23  ω    -22.00  14.00   0.50    0.11    --  -55.36  15.00   0.00   72
 24  ω    -54.00 -20.00   0.50    0.11    -- -102.00  50.00 -30.00   68
 25  ω    -59.00 -30.00   0.50    0.11    -- -102.00 122.00  22.00   58
 26  ω    -89.00 -55.00   0.50    0.11    --  -55.36 122.00  22.00   68
 27  ω    -65.00 -40.00   0.50    0.05    --    0.00 122.00  22.00   50
 28  ω    -82.00 -57.00   0.50    0.05    --    0.00 150.00-175.00   50
 29  ω   -112.00 -54.00   0.50    0.11    --  -55.36 150.00-175.00  116
 30  ω   -102.00 -77.00   0.50    0.11    -- -102.00 150.00-175.00   50
 31  ω   -102.00 -20.00   0.50    0.11    -- -102.00 111.00-150.00  164
 32  ω    -55.00 -19.00   0.50    0.11    -- -102.00  50.00-120.00   72
 33  ω   -106.00 -64.00   0.50    0.11    -- -102.00 122.00  22.00   84
 34  ω   -126.00 -72.00   0.50    0.11    -- -102.00 -63.00   0.00  108
 35  ω   -123.00 -81.00   0.50    0.11    --  -55.36-122.00 -59.00   84
 36  ω   -103.00 -75.00   0.50    0.11    --  -55.36-125.00  30.00   56
 37  ω    -85.00 -60.00   0.50    0.11    --  -55.36-150.00 138.00   50
 38  ω   -142.00-110.00   0.50    0.11    --  -55.36-125.00  30.00   64
 39  ω   -116.00 -81.00   0.50    0.11    -- -102.00-122.00 -59.00   70
 40  ω   -116.00 -91.00   0.50    0.11    -- -102.00 -91.00-120.00   50
 41  ω   -123.00 -98.00   0.50    0.11    --  -55.36 -94.00-180.00   50
 42  ω   -150.00-125.00   0.50    0.11    --  -55.36 -94.00-180.00   50
 43  ω   -175.00-150.00   0.50    0.11    -- -102.00 -91.00-120.00   50
 44  ω   -175.00-148.00   0.50    0.11    -- -102.00 -63.00   0.00   54
 45  ω     65.00 137.00   0.50    0.11    --   55.36 150.00-175.00  144
 46  ω     89.00 114.00   0.50    0.11    --  110.71 150.00-175.00   50
 47  ω     87.00 136.00   0.50    0.11    --  110.71 111.00-120.00   98
 48  ω    142.00 175.00   0.50    0.11    --  110.71 111.00-120.00   66
 49  ω     99.00 128.00   0.50    0.11    --  110.71 122.00  22.00   58
 50  ω    114.00 173.00   0.50    0.11    --  110.71 111.00  90.00  118
 51  ω    116.00 141.00   0.50    0.11    --  110.71 178.00 120.00   50
 52  ω     94.00 138.00   0.50    0.11    --   55.36 125.00 150.00   88
 53  ω     82.00 107.00   0.50    0.11    --   55.36 122.00  22.00   50
 54  ω     87.00 133.00   0.50    0.11    --   55.36 125.00 -60.00   92
 55  ω     84.00 127.00   0.50    0.11    --   55.36 125.00 -90.00   86
 56  ω     88.00 113.00   0.50    0.11    --  110.71 178.00-120.00   50
 57  ω     47.00 141.00   0.50    0.11    --  110.71 178.00 -90.00  188
 58  ω     88.00 174.00   0.50    0.11    --  110.71 111.00   0.00  172
 59  ω     57.00  82.00   0.50    0.11    --  110.71 178.00 120.00   50
 60  ω     49.00  81.00   0.50    0.11    --  110.71 178.00-120.00   64
 61  ω     13.00 173.00   0.50    0.11    --  110.71  12.00 -60.00  320
 62  ω     42.00  68.00   0.50    0.11    --  110.71-111.00 -60.00   52
 63  ω     31.00  56.00   0.50    0.11    --  110.71 -50.00 -90.00   50
 64  ω     28.00  59.00   0.50    0.11    --  110.71 -50.00 -60.00   62
 65  ω     28.00  53.00   0.50    0.11    --  110.71 -50.00 -30.00   50
 66  ω     32.00  57.00   0.50    0.11    --  110.71 -50.00  60.00   50
 67  ω     30.00  55.00   0.50    0.11    --  110.71 -50.00  90.00   50
 68  ω     34.00  59.00   0.50    0.11    --  110.71 -50.00 120.00   50
 69  ω     27.00  59.00   0.50    0.11    --  110.71 -63.00-180.00   64
;
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18185
_diffrn_reflns_theta_full        71.3856
_diffrn_reflns_theta_max         71.39
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    5.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47858
_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    1.4700
_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         0.9709
_refine_diff_density_min         -0.6438
_refine_diff_density_rms         0.0928
_refine_ls_d_res_high            0.8135
_refine_ls_d_res_low             16.5732
_refine_ls_goodness_of_fit_ref   1.0035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0035
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1971P)²+0.0724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2648
_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                5174
_reflns_number_total             7020
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0sc06876d3.cif
_cod_data_source_block           200317_horie_11_+85
_cod_depositor_comments
'Adding full bibliography for 1560152--1560177.cif.'
_cod_original_cell_volume        1853.35(11)
_cod_database_code               1560174
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C00H(H00k,H00l), C00M(H00a,H00b), C00R(H00c,H00d), C00U(H00e,
 H00f), C00V(H00g,H00h), C00X(H00i,H00j), C011(H01a,H01b), C01E(H01g,H01h),
 C4(H4a,H4b), C01C(H01d,H01e)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00m), C00J(H00o), C00N(H00N), C00P(H00P), C00S(H00t), C00Z(H00Z),
 C010(H010), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01f), C01B(H01c)
2.c Idealised Me refined as rotating group:
 C00Q(H00q,H00r,H00s)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Fe01 Fe 1.28570(7) 0.74365(6) 0.93222(4) 0.0655(3) Uani 1.000000 .
P002 P 0.20380(14) 0.26851(12) 0.78267(9) 0.0818(4) Uani 1.000000 .
Cl03 Cl 0.5384(3) 0.0166(2) 0.7022(2) 0.1699(11) Uani 1.000000 .
Cl04 Cl 0.3208(4) 0.0212(3) 0.57345(18) 0.1679(10) Uani 1.000000 .
O11 O 0.7237(3) 0.6348(3) 0.80056(18) 0.0721(8) Uani 1.000000 .
O10 O 0.8305(3) 0.8270(3) 0.73657(18) 0.0706(7) Uani 1.000000 .
O13 O 0.8132(4) 0.5849(3) 0.51558(19) 0.0742(8) Uani 1.000000 .
O008 O 0.9711(4) 0.8105(3) 0.60117(19) 0.0774(8) Uani 1.000000 .
O009 O 0.7827(5) 0.4231(3) 0.7465(2) 0.0941(11) Uani 1.000000 .
N1 N 0.9930(4) 0.6205(3) 0.7065(2) 0.0682(9) Uani 1.000000 .
H1a H 0.9105(4) 0.5640(3) 0.6974(2) 0.0818(11) Uiso 1.000000 R
H1b H 0.9751(4) 0.6900(3) 0.6969(2) 0.0818(11) Uiso 1.000000 R
O12 O 0.7894(6) 0.3899(3) 0.5805(2) 0.1047(13) Uani 1.000000 .
F00C F 0.1002(5) 0.1999(4) 0.7042(3) 0.1421(16) Uani 1.000000 .
C20 C 0.8152(4) 0.8409(4) 0.8172(3) 0.0661(10) Uani 1.000000 .
F00E F 0.2140(6) 0.1447(4) 0.8085(3) 0.1507(18) Uani 1.000000 .
C21 C 1.1839(4) 0.7263(4) 0.8196(3) 0.0607(9) Uani 1.000000 .
F00G F 0.1878(7) 0.3869(4) 0.7523(4) 0.160(2) Uani 1.000000 .
C00H C 1.0535(5) 0.6285(4) 0.7941(3) 0.0682(10) Uani 1.000000 .
H00k H 0.9821(5) 0.6390(4) 0.8277(3) 0.0819(12) Uiso 1.000000 R
H00l H 1.0742(5) 0.5538(4) 0.8039(3) 0.0819(12) Uiso 1.000000 R
C00I C 1.1894(5) 0.8391(4) 0.8605(3) 0.0683(10) Uani 1.000000 .
H00m H 1.1119(5) 0.8671(4) 0.8706(3) 0.0820(13) Uiso 1.000000 R
C00J C 1.3250(4) 0.7203(4) 0.8170(3) 0.0673(10) Uani 1.000000 .
H00o H 1.3528(4) 0.6565(4) 0.7936(3) 0.0807(12) Uiso 1.000000 R
C00K C 0.7610(4) 0.7371(4) 0.8521(3) 0.0675(10) Uani 1.000000 .
F00L F 0.3263(5) 0.2704(5) 0.7290(4) 0.1554(18) Uani 1.000000 .
C00M C 0.9021(6) 0.9297(4) 0.7028(3) 0.0766(12) Uani 1.000000 .
H00a H 0.8568(6) 0.9931(4) 0.7124(3) 0.0920(14) Uiso 1.000000 R
H00b H 0.9994(6) 0.9567(4) 0.7278(3) 0.0920(14) Uiso 1.000000 R
C00N C 0.8524(5) 0.9500(5) 0.8647(3) 0.0817(13) Uani 1.000000 .
H00N H 0.8869(5) 1.0200(5) 0.8422(3) 0.0980(16) Uiso 1.000000 R
C00O C 0.7061(5) 0.4909(4) 0.4803(3) 0.0691(10) Uani 1.000000 .
C00P C 1.3314(5) 0.9005(4) 0.8827(3) 0.0795(13) Uani 1.000000 .
H00P H 1.3642(5) 0.9762(4) 0.9104(3) 0.0954(15) Uiso 1.000000 R
C00Q C 1.0885(5) 0.5925(5) 0.6498(3) 0.0789(12) Uani 1.000000 .
H00q H 1.0384(14) 0.573(4) 0.5963(5) 0.1183(18) Uiso 1.000000 GR
H00r H 1.168(2) 0.6602(13) 0.6506(19) 0.1183(18) Uiso 1.000000 GR
H00s H 1.121(3) 0.526(2) 0.6657(15) 0.1183(18) Uiso 1.000000 GR
C00R C 0.8973(7) 0.8987(5) 0.6148(3) 0.0869(14) Uani 1.000000 .
H00c H 0.9404(7) 0.9689(5) 0.5902(3) 0.1043(17) Uiso 1.000000 R
H00d H 0.7999(7) 0.8690(5) 0.5903(3) 0.1043(17) Uiso 1.000000 R
C00S C 1.4168(5) 0.8282(5) 0.8560(3) 0.0793(13) Uani 1.000000 .
H00t H 1.5150(5) 0.8478(5) 0.8629(3) 0.0952(15) Uiso 1.000000 R
F00T F 0.3092(7) 0.3321(5) 0.8572(4) 0.172(2) Uani 1.000000 .
C00U C 0.8332(7) 0.6929(5) 0.4784(3) 0.0897(16) Uani 1.000000 .
H00e H 0.8371(7) 0.6772(5) 0.4210(3) 0.1077(19) Uiso 1.000000 R
H00f H 0.7556(7) 0.7281(5) 0.4853(3) 0.1077(19) Uiso 1.000000 R
C00V C 0.9682(7) 0.7744(5) 0.5179(3) 0.0916(16) Uani 1.000000 .
H00g H 0.9885(7) 0.8447(5) 0.4897(3) 0.1099(19) Uiso 1.000000 R
H00h H 1.0432(7) 0.7357(5) 0.5119(3) 0.1099(19) Uiso 1.000000 R
C00W C 0.6947(6) 0.3850(4) 0.5140(3) 0.0762(12) Uani 1.000000 .
C00X C 0.6765(6) 0.5256(5) 0.8365(4) 0.0916(16) Uani 1.000000 .
H00i H 0.7473(6) 0.5200(5) 0.8795(4) 0.1099(19) Uiso 1.000000 R
H00j H 0.5895(6) 0.5241(5) 0.8592(4) 0.1099(19) Uiso 1.000000 R
F1 F 0.0789(6) 0.2606(8) 0.8304(4) 0.202(3) Uani 1.000000 .
C00Z C 0.6142(6) 0.4939(6) 0.4127(4) 0.0968(17) Uani 1.000000 .
H00Z H 0.6203(6) 0.5647(6) 0.3903(4) 0.116(2) Uiso 1.000000 R
C010 C 0.7496(6) 0.7445(6) 0.9333(3) 0.0910(17) Uani 1.000000 .
H010 H 0.7162(6) 0.6756(6) 0.9572(3) 0.109(2) Uiso 1.000000 R
C011 C 0.6530(6) 0.4252(5) 0.7734(4) 0.103(2) Uani 1.000000 .
H01a H 0.5871(6) 0.4339(5) 0.7288(4) 0.124(2) Uiso 1.000000 R
H01b H 0.6130(6) 0.3514(5) 0.7950(4) 0.124(2) Uiso 1.000000 R
C012 C 0.7872(7) 0.8528(8) 0.9797(3) 0.103(2) Uani 1.000000 .
H012 H 0.7779(7) 0.8566(8) 1.0345(3) 0.123(2) Uiso 1.000000 R
C013 C 0.8370(6) 0.9522(7) 0.9465(4) 0.0987(19) Uani 1.000000 .
H013 H 0.8620(6) 1.0247(7) 0.9787(4) 0.118(2) Uiso 1.000000 R
C014 C 1.3382(9) 0.6110(8) 0.9878(4) 0.112(2) Uani 1.000000 .
H014 H 1.3808(9) 0.5563(8) 0.9649(4) 0.135(3) Uiso 1.000000 R
C015 C 1.4079(7) 0.7186(8) 1.0317(4) 0.106(2) Uani 1.000000 .
H015 H 1.5053(7) 0.7488(8) 1.0433(4) 0.128(2) Uiso 1.000000 R
C016 C 1.1944(9) 0.5986(7) 0.9838(5) 0.117(2) Uani 1.000000 .
H016 H 1.1233(9) 0.5342(7) 0.9580(5) 0.140(3) Uiso 1.000000 R
C017 C 0.5066(8) 0.2906(9) 0.4076(6) 0.132(3) Uani 1.000000 .
H017 H 0.4423(8) 0.2224(9) 0.3812(6) 0.159(4) Uiso 1.000000 R
C018 C 0.5926(8) 0.2831(5) 0.4766(5) 0.110(2) Uani 1.000000 .
H018 H 0.5828(8) 0.2111(5) 0.4980(5) 0.132(3) Uiso 1.000000 R
C019 C 1.3077(9) 0.7736(7) 1.0553(4) 0.1069(19) Uani 1.000000 .
H019 H 1.3263(9) 0.8469(7) 1.0858(4) 0.128(2) Uiso 1.000000 R
C01A C 1.1751(8) 0.7012(9) 1.0258(4) 0.118(3) Uani 1.000000 .
H01f H 1.0891(8) 0.7173(9) 1.0325(4) 0.141(3) Uiso 1.000000 R
C01B C 0.5150(8) 0.3937(9) 0.3790(5) 0.129(3) Uani 1.000000 .
H01c H 0.4518(8) 0.3979(9) 0.3349(5) 0.155(3) Uiso 1.000000 R
C01C C 0.7543(16) 0.2937(6) 0.6299(5) 0.187(6) Uani 1.000000 .
C01E C 0.3609(9) -0.0099(8) 0.6719(5) 0.135(3) Uani 1.000000 .
H01g H 0.3156(9) -0.0926(8) 0.6759(5) 0.162(3) Uiso 1.000000 R
H01h H 0.3218(9) 0.0379(8) 0.7085(5) 0.162(3) Uiso 1.000000 R
C4 C 0.7926(10) 0.3137(8) 0.7039(6) 0.134(3) Uiso 1.000000 .
H4a H 0.8904(10) 0.3110(8) 0.7129(6) 0.161(3) Uiso 1.000000 R
H4b H 0.7377(10) 0.2487(8) 0.7290(6) 0.161(3) Uiso 1.000000 R
H01d H 0.6524(16) 0.2625(6) 0.6220(5) 0.224(7) Uiso 1.000000 R
H01e H 0.7937(16) 0.2311(6) 0.6092(5) 0.224(7) 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
C00I Fe01 C21 41.23(17) . . ?
C00J Fe01 C21 41.09(16) . . ?
C00J Fe01 C00I 68.81(18) . . ?
C00P Fe01 C21 68.67(18) . . ?
C00P Fe01 C00I 40.20(19) . . ?
C00P Fe01 C00J 68.5(2) . . ?
C00S Fe01 C21 69.01(18) . . ?
C00S Fe01 C00I 68.33(19) . . ?
C00S Fe01 C00J 40.9(2) . . ?
C00S Fe01 C00P 40.6(2) . . ?
C014 Fe01 C21 125.3(3) . . ?
C014 Fe01 C00I 164.2(3) . . ?
C014 Fe01 C00J 106.2(2) . . ?
C014 Fe01 C00P 153.6(3) . . ?
C014 Fe01 C00S 118.4(3) . . ?
C015 Fe01 C21 162.6(3) . . ?
C015 Fe01 C00I 155.1(3) . . ?
C015 Fe01 C00J 125.6(2) . . ?
C015 Fe01 C00P 121.0(3) . . ?
C015 Fe01 C00S 108.1(2) . . ?
C015 Fe01 C014 39.8(3) . . ?
C016 Fe01 C21 107.0(3) . . ?
C016 Fe01 C00I 127.8(3) . . ?
C016 Fe01 C00J 117.9(3) . . ?
C016 Fe01 C00P 165.7(3) . . ?
C016 Fe01 C00S 152.2(3) . . ?
C016 Fe01 C014 40.0(3) . . ?
C016 Fe01 C015 67.1(3) . . ?
C019 Fe01 C21 155.3(3) . . ?
C019 Fe01 C00I 122.0(3) . . ?
C019 Fe01 C00J 163.3(3) . . ?
C019 Fe01 C00P 110.6(3) . . ?
C019 Fe01 C00S 127.5(3) . . ?
C019 Fe01 C014 66.8(3) . . ?
C019 Fe01 C015 39.5(3) . . ?
C019 Fe01 C016 67.3(3) . . ?
C01A Fe01 C21 120.1(3) . . ?
C01A Fe01 C00I 109.7(2) . . ?
C01A Fe01 C00J 153.6(3) . . ?
C01A Fe01 C00P 128.5(3) . . ?
C01A Fe01 C00S 165.0(3) . . ?
C01A Fe01 C014 67.6(3) . . ?
C01A Fe01 C015 67.0(3) . . ?
C01A Fe01 C016 40.8(3) . . ?
C01A Fe01 C019 39.8(3) . . ?
F00E P002 F00C 88.4(3) . . ?
F00G P002 F00C 88.1(3) . . ?
F00G P002 F00E 176.5(3) . . ?
F00L P002 F00C 85.6(3) . . ?
F00L P002 F00E 90.1(3) . . ?
F00L P002 F00G 89.5(3) . . ?
F00T P002 F00C 177.3(3) . . ?
F00T P002 F00E 90.2(3) . . ?
F00T P002 F00G 93.3(3) . . ?
F00T P002 F00L 92.1(4) . . ?
F1 P002 F00C 90.8(4) . . ?
F1 P002 F00E 88.8(4) . . ?
F1 P002 F00G 91.3(4) . . ?
F1 P002 F00L 176.2(4) . . ?
F1 P002 F00T 91.5(4) . . ?
C00X O11 C00K 116.3(4) . . ?
C00M O10 C20 116.9(3) . . ?
C00U O13 C00O 117.1(4) . . ?
C00V O008 C00R 112.8(4) . . ?
C4 O009 C011 117.7(5) . . ?
C00Q N1 C00H 113.0(3) . . ?
C01C O12 C00W 116.0(6) . . ?
C00K C20 O10 116.4(4) . . ?
C00N C20 O10 124.0(5) . . ?
C00N C20 C00K 119.6(4) . . ?
C00H C21 Fe01 120.1(3) . . ?
C00I C21 Fe01 69.9(2) . . ?
C00I C21 C00H 125.5(4) . . ?
C00J C21 Fe01 69.6(2) . . ?
C00J C21 C00H 126.8(4) . . ?
C00J C21 C00I 107.3(4) . . ?
C21 C00H N1 114.7(4) . . ?
C21 C00I Fe01 68.8(2) . . ?
C00P C00I Fe01 70.4(3) . . ?
C00P C00I C21 108.3(4) . . ?
C21 C00J Fe01 69.4(2) . . ?
C00S C00J Fe01 70.4(3) . . ?
C00S C00J C21 108.4(4) . . ?
C20 C00K O11 115.5(4) . . ?
C010 C00K O11 125.3(5) . . ?
C010 C00K C20 119.2(5) . . ?
C00R C00M O10 108.6(4) . . ?
C013 C00N C20 118.7(6) . . ?
C00W C00O O13 116.1(4) . . ?
C00Z C00O O13 124.6(5) . . ?
C00Z C00O C00W 119.3(5) . . ?
C00I C00P Fe01 69.4(3) . . ?
C00S C00P Fe01 69.7(3) . . ?
C00S C00P C00I 108.6(4) . . ?
C00M C00R O008 109.7(4) . . ?
C00J C00S Fe01 68.7(3) . . ?
C00P C00S Fe01 69.7(3) . . ?
C00P C00S C00J 107.4(4) . . ?
C00V C00U O13 107.4(4) . . ?
C00U C00V O008 115.2(5) . . ?
C00O C00W O12 115.5(4) . . ?
C018 C00W O12 125.9(6) . . ?
C018 C00W C00O 118.5(6) . . ?
C011 C00X O11 108.5(4) . . ?
C01B C00Z C00O 120.5(7) . . ?
C012 C010 C00K 120.7(6) . . ?
C00X C011 O009 109.0(4) . . ?
C013 C012 C010 120.3(5) . . ?
C012 C013 C00N 121.4(6) . . ?
C015 C014 Fe01 70.8(4) . . ?
C016 C014 Fe01 69.7(4) . . ?
C016 C014 C015 108.4(7) . . ?
C014 C015 Fe01 69.4(3) . . ?
C019 C015 Fe01 70.3(3) . . ?
C019 C015 C014 108.1(6) . . ?
C014 C016 Fe01 70.3(4) . . ?
C01A C016 Fe01 69.8(4) . . ?
C01A C016 C014 107.5(8) . . ?
C01B C017 C018 120.6(7) . . ?
C017 C018 C00W 119.6(7) . . ?
C015 C019 Fe01 70.2(4) . . ?
C01A C019 Fe01 69.3(4) . . ?
C01A C019 C015 108.5(7) . . ?
C016 C01A Fe01 69.3(4) . . ?
C019 C01A Fe01 70.9(4) . . ?
C019 C01A C016 107.4(6) . . ?
C017 C01B C00Z 121.4(8) . . ?
C4 C01C O12 118.9(9) . . ?
Cl04 C01E Cl03 113.8(5) . . ?
C01C C4 O009 119.1(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
Fe01 C21 2.016(4) . ?
Fe01 C00I 2.031(4) . ?
Fe01 C00J 2.019(4) . ?
Fe01 C00P 2.042(5) . ?
Fe01 C00S 2.042(5) . ?
Fe01 C014 2.024(5) . ?
Fe01 C015 2.042(5) . ?
Fe01 C016 2.016(6) . ?
Fe01 C019 2.044(6) . ?
Fe01 C01A 2.023(6) . ?
P002 F00C 1.601(5) . ?
P002 F00E 1.571(4) . ?
P002 F00G 1.555(4) . ?
P002 F00L 1.575(5) . ?
P002 F00T 1.546(5) . ?
P002 F1 1.523(5) . ?
Cl03 C01E 1.714(9) . ?
Cl04 C01E 1.747(9) . ?
O11 C00K 1.365(6) . ?
O11 C00X 1.449(6) . ?
O10 C20 1.377(5) . ?
O10 C00M 1.423(6) . ?
O13 C00O 1.363(6) . ?
O13 C00U 1.434(6) . ?
O008 C00R 1.423(6) . ?
O008 C00V 1.421(6) . ?
O009 C011 1.405(8) . ?
O009 C4 1.446(9) . ?
N1 C00H 1.514(6) . ?
N1 C00Q 1.478(6) . ?
O12 C00W 1.368(7) . ?
O12 C01C 1.444(8) . ?
C20 C00K 1.398(7) . ?
C20 C00N 1.393(7) . ?
C21 C00H 1.487(6) . ?
C21 C00I 1.425(6) . ?
C21 C00J 1.416(6) . ?
C00I C00P 1.400(7) . ?
C00J C00S 1.419(7) . ?
C00K C010 1.375(7) . ?
C00M C00R 1.483(7) . ?
C00N C013 1.394(8) . ?
C00O C00W 1.388(7) . ?
C00O C00Z 1.386(7) . ?
C00P C00S 1.416(7) . ?
C00U C00V 1.483(9) . ?
C00W C018 1.406(8) . ?
C00X C011 1.472(10) . ?
C00Z C01B 1.362(10) . ?
C010 C012 1.378(9) . ?
C012 C013 1.333(10) . ?
C014 C015 1.383(11) . ?
C014 C016 1.383(11) . ?
C015 C019 1.381(10) . ?
C016 C01A 1.409(12) . ?
C017 C018 1.386(12) . ?
C017 C01B 1.322(13) . ?
C019 C01A 1.383(11) . ?
C01C C4 1.244(11) . ?
