#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:25:18 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560166.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_1560166
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         820.39
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-17
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.917(2)
_cell_angle_beta                 95.464(2)
_cell_angle_gamma                104.784(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8233(3)
_cell_length_b                   11.6256(3)
_cell_length_c                   16.7174(5)
_cell_measurement_reflns_used    7825
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      71.1620
_cell_measurement_theta_min      2.6780
_cell_volume                     1825.52(10)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      303(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  43.00   0.50    0.05    --    0.00-121.00 -59.00   50
  2  ω     36.00  72.00   0.50    0.07    --   55.36-121.00 -59.00   72
  3  ω     42.00  67.00   0.50    0.07    --  110.71-121.00 -59.00   50
  4  ω     66.00 106.00   0.50    0.07    --  110.71-111.00-120.00   80
  5  ω     24.00  50.00   0.50    0.07    --  110.71-111.00-120.00   52
  6  ω     20.00  69.00   0.50    0.07    --  110.71-111.00 -60.00   98
  7  ω     26.00  59.00   0.50    0.07    --  110.71 -50.00 -60.00   66
  8  ω     27.00  58.00   0.50    0.07    --  110.71 -50.00 -30.00   62
  9  ω     26.00  59.00   0.50    0.07    --  110.71 -50.00   0.00   66
 10  ω     26.00  51.00   0.50    0.07    --  110.71 -50.00  60.00   50
 11  ω     27.00  53.00   0.50    0.07    --  110.71 -50.00  90.00   52
 12  ω     13.00  53.00   0.50    0.07    --   55.36 -45.00 150.00   80
 13  ω     33.00  58.00   0.50    0.05    --    0.00-151.00 139.00   50
 14  ω     80.00 105.00   0.50    0.07    --   55.36-151.00 139.00   50
 15  ω     64.00 130.00   0.50    0.07    --  110.71-151.00 139.00  132
 16  ω     32.00  60.00   0.50    0.07    --  110.71-151.00 139.00   56
 17  ω     33.00 107.00   0.50    0.07    --  110.71-111.00 -30.00  148
 18  ω     26.00  58.00   0.50    0.07    --  110.71 -50.00-150.00   64
 19  ω     32.00  58.00   0.50    0.07    --  110.71 -50.00-180.00   52
 20  ω     23.00 106.00   0.50    0.07    --  110.71-111.00-150.00  166
 21  ω     26.00  58.00   0.50    0.07    --  110.71 -50.00 -90.00   64
 22  ω     25.00  70.00   0.50    0.05    --    0.00  19.00 -60.00   90
 23  ω     35.00  61.00   0.50    0.05    --    0.00  19.00-150.00   52
 24  ω     -7.00  31.00   0.50    0.05    --    0.00  19.00-150.00   76
 25  ω    -22.00  20.00   0.50    0.05    --    0.00  19.00 -60.00   84
 26  ω    -31.00  23.00   0.50    0.07    --  -55.36  30.00   0.00  108
 27  ω    -20.00  18.00   0.50    0.07    --  -55.36  15.00  60.00   76
 28  ω    -21.00  13.00   0.50    0.07    --  -55.36  15.00   0.00   68
 29  ω    -33.00  22.00   0.50    0.07    --  -55.36  30.00 -60.00  110
 30  ω    -20.00  27.00   0.50    0.07    --  -55.36  15.00-120.00   94
 31  ω    -45.00 -20.00   0.50    0.05    --    0.00 121.00  22.00   50
 32  ω    -32.00   8.00   0.50    0.07    --  -55.36  30.00  30.00   80
 33  ω    -13.00  12.00   0.50    0.07    --  -55.36  15.00 150.00   50
 34  ω    -77.00 -51.00   0.50    0.07    -- -102.00 121.00  22.00   52
 35  ω    -92.00 -40.00   0.50    0.07    -- -102.00 178.00   0.00  104
 36  ω   -108.00 -59.00   0.50    0.07    --  -55.36 121.00  22.00   98
 37  ω   -143.00 -49.00   0.50    0.07    -- -102.00 178.00-150.00  188
 38  ω   -102.00 -62.00   0.50    0.07    --  -55.36 151.00-176.00   80
 39  ω    -57.00 -32.00   0.50    0.05    --    0.00 151.00-176.00   50
 40  ω     62.00 125.00   0.50    0.07    --   55.36 151.00-176.00  126
 41  ω     84.00 138.00   0.50    0.07    --   55.36 125.00 -90.00  108
 42  ω     88.00 115.00   0.50    0.07    --   55.36 121.00  22.00   54
 43  ω     81.00 106.00   0.50    0.07    --  110.71 121.00  22.00   50
 44  ω     87.00 129.00   0.50    0.07    --  110.71 111.00   0.00   84
 45  ω     91.00 126.00   0.50    0.07    --  110.71 178.00 -90.00   70
 46  ω    109.00 146.00   0.50    0.07    --  110.71 178.00-150.00   74
 47  ω    135.00 160.00   0.50    0.07    --  110.71 111.00-120.00   50
 48  ω     93.00 131.00   0.50    0.07    --  110.71 111.00-120.00   76
 49  ω     89.00 146.00   0.50    0.07    --  110.71 178.00-120.00  114
 50  ω     67.00  92.00   0.50    0.07    --  110.71 151.00-176.00   50
 51  ω     51.00  87.00   0.50    0.07    --  110.71 178.00-150.00   72
 52  ω     47.00  75.00   0.50    0.07    --  110.71 178.00 -90.00   56
 53  ω     49.00  81.00   0.50    0.07    --  110.71 178.00-120.00   64
 54  ω    135.00 161.00   0.50    0.07    --  110.71 111.00  90.00   52
 55  ω    145.00 170.00   0.50    0.07    --  110.71 111.00 120.00   50
 56  ω    117.00 144.00   0.50    0.07    --  110.71 178.00 120.00   54
 57  ω     95.00 121.00   0.50    0.07    --  110.71 111.00 120.00   52
 58  ω     87.00 115.00   0.50    0.07    --  110.71 111.00  90.00   56
 59  ω     73.00  99.00   0.50    0.07    --  110.71 178.00 120.00   52
 60  ω   -124.00 -28.00   0.50    0.07    -- -102.00 151.00-176.00  192
 61  ω    -59.00 -34.00   0.50    0.07    -- -102.00 111.00-180.00   50
 62  ω   -108.00 -66.00   0.50    0.07    -- -102.00 111.00-180.00   84
 63  ω   -127.00 -92.00   0.50    0.07    -- -102.00 -63.00   0.00   70
 64  ω   -131.00-101.00   0.50    0.07    -- -102.00-121.00 -59.00   60
 65  ω   -138.00 -78.00   0.50    0.07    --  -55.36-121.00 -59.00  120
 66  ω   -139.00 -81.00   0.50    0.07    --  -55.36-125.00  30.00  116
 67  ω    -88.00 -63.00   0.50    0.07    --  -55.36-151.00 139.00   50
 68  ω   -174.00-149.00   0.50    0.07    -- -102.00 -63.00   0.00   50
 69  ω   -139.00 -83.00   0.50    0.07    -- -102.00-111.00-120.00  112
 70  ω   -149.00 -83.00   0.50    0.07    -- -102.00 -91.00-120.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0641952000
_diffrn_orient_matrix_UB_12      -0.0475586000
_diffrn_orient_matrix_UB_13      -0.0879950000
_diffrn_orient_matrix_UB_21      -0.0917632000
_diffrn_orient_matrix_UB_22      -0.1132947000
_diffrn_orient_matrix_UB_23      0.0291825000
_diffrn_orient_matrix_UB_31      -0.1189994000
_diffrn_orient_matrix_UB_32      0.0627226000
_diffrn_orient_matrix_UB_33      0.0094145000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_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            18742
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.195
_diffrn_reflns_theta_min         2.673
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03705
_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    1.492
_exptl_crystal_description       Lump
_exptl_crystal_F_000             848
_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         0.735
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0860P)²+0.7357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5899
_reflns_number_total             6904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06876d3.cif
_cod_data_source_block           200317_horie_8_+30
_cod_depositor_comments
'Adding full bibliography for 1560152--1560177.cif.'
_cod_original_cell_volume        1825.52(9)
_cod_database_code               1560166
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOClFePF
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_diffrn_oxdiff_digest_frames
;
01b2e62a7402a8addb39a73ebe0eaec1020005064d6
;
_diffrn_oxdiff_digest_hkl
;
01b2448db2830e088b895625bc306d94cd8342
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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), C43(H43A,H43B), C14(H14A,H14B), C15(H15A,H15B), C18(H18A,H18B),
 C17(H17A,H17B), C31(H31A,H31B), C30(H30A,H30B), C27(H27A,H27B), C28(H28A,H28B),
  C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C39(H39), C37(H37), C40(H40), C41(H41), C34(H34), C21(H21),
 C36(H36), C35(H35), C24(H24), C48(H48), C23(H23), C47(H47), C49(H49), C46(H46),
  C50(H50), C22(H22)
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
;
_oxdiff_exptl_absorpt_empirical_full_max 17.607
_oxdiff_exptl_absorpt_empirical_full_min 0.559
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.28764(5) 0.74558(4) 0.93193(3) 0.04922(17) Uani 1 1 d . . . . .
P1 P 0.20716(10) 0.26700(8) 0.78198(6) 0.0617(2) Uani 1 1 d . . . . .
Cl9 Cl 0.53763(18) 0.01800(14) 0.70134(12) 0.1320(6) Uani 1 1 d . . . . .
Cl11 Cl 0.3202(2) 0.02024(15) 0.57182(10) 0.1254(5) Uani 1 1 d . . . . .
O30 O 0.7248(2) 0.63059(19) 0.80044(12) 0.0544(5) Uani 1 1 d . . . . .
O13 O 0.8321(2) 0.82549(18) 0.73729(12) 0.0525(5) Uani 1 1 d . . . . .
O19 O 0.8135(2) 0.58514(19) 0.51523(12) 0.0560(5) Uani 1 1 d . . . . .
O16 O 0.9761(3) 0.81130(19) 0.60210(13) 0.0563(5) Uani 1 1 d . . . . .
O29 O 0.7929(3) 0.4193(2) 0.74701(14) 0.0664(6) Uani 1 1 d . . . . .
N1 N 0.9945(3) 0.6202(2) 0.70675(15) 0.0497(6) Uani 1 1 d . . . . .
H1A H 0.911764 0.564702 0.698177 0.060 Uiso 1 1 calc R . . . .
H1B H 0.978144 0.689952 0.697170 0.060 Uiso 1 1 calc R . . . .
O26 O 0.7780(3) 0.3850(2) 0.57890(15) 0.0724(7) Uani 1 1 d . . . . .
F6 F 0.1035(3) 0.1977(3) 0.70313(16) 0.1062(9) Uani 1 1 d . . . . .
F4 F 0.2191(4) 0.1421(2) 0.80794(18) 0.1128(10) Uani 1 1 d . . . . .
F2 F 0.1898(4) 0.3873(2) 0.7523(2) 0.1246(12) Uani 1 1 d . . . . .
C12 C 0.8160(3) 0.8394(3) 0.81825(17) 0.0483(6) Uani 1 1 d . . . . .
F8 F 0.3329(3) 0.2706(3) 0.7286(2) 0.1214(11) Uani 1 1 d . . . . .
C38 C 1.1859(3) 0.7275(3) 0.81898(17) 0.0450(6) Uani 1 1 d . . . . .
C43 C 1.0552(3) 0.6289(3) 0.79412(18) 0.0509(7) Uani 1 1 d . . . . .
H43A H 0.983646 0.639689 0.828096 0.061 Uiso 1 1 calc R . . . .
H43B H 1.075869 0.553639 0.803755 0.061 Uiso 1 1 calc R . . . .
C42 C 1.3293(3) 0.7217(3) 0.81622(18) 0.0510(7) Uani 1 1 d . . . . .
H42 H 1.357582 0.657593 0.792619 0.061 Uiso 1 1 calc R . . . .
C39 C 1.1923(3) 0.8424(3) 0.85993(19) 0.0516(7) Uani 1 1 d . . . . .
H39 H 1.114782 0.871120 0.869995 0.062 Uiso 1 1 calc R . . . .
C33 C 0.7606(3) 0.7340(3) 0.85203(18) 0.0515(7) Uani 1 1 d . . . . .
F5 F 0.3120(4) 0.3331(3) 0.8577(2) 0.1356(13) Uani 1 1 d . . . . .
C37 C 0.8536(4) 0.9488(3) 0.8657(2) 0.0608(8) Uani 1 1 d . . . . .
H37 H 0.889603 1.019441 0.843581 0.073 Uiso 1 1 calc R . . . .
C40 C 1.3358(4) 0.9045(3) 0.8824(2) 0.0582(8) Uani 1 1 d . . . . .
H40 H 1.369028 0.981073 0.910063 0.070 Uiso 1 1 calc R . . . .
C20 C 0.7039(3) 0.4917(3) 0.47847(18) 0.0517(7) Uani 1 1 d . . . . .
C45 C 1.0890(4) 0.5898(3) 0.6493(2) 0.0587(8) Uani 1 1 d . . . . .
H45A H 1.039558 0.573433 0.595504 0.088 Uiso 1 1 calc GR . . . .
H45B H 1.117119 0.520247 0.663679 0.088 Uiso 1 1 calc GR . . . .
H45C H 1.171641 0.655820 0.651487 0.088 Uiso 1 1 calc GR . . . .
C41 C 1.4207(3) 0.8308(3) 0.8558(2) 0.0580(8) Uani 1 1 d . . . . .
H41 H 1.519314 0.850449 0.862920 0.070 Uiso 1 1 calc R . . . .
C14 C 0.9051(4) 0.9304(3) 0.7047(2) 0.0565(7) Uani 1 1 d . . . . .
H14A H 1.002572 0.957525 0.730031 0.068 Uiso 1 1 calc R . . . .
H14B H 0.859505 0.994117 0.714781 0.068 Uiso 1 1 calc R . . . .
C15 C 0.9014(4) 0.8997(3) 0.6164(2) 0.0618(8) Uani 1 1 d . . . . .
H15A H 0.803761 0.869418 0.591735 0.074 Uiso 1 1 calc R . . . .
H15B H 0.944605 0.970859 0.592102 0.074 Uiso 1 1 calc R . . . .
C18 C 0.8376(5) 0.6940(3) 0.47865(19) 0.0670(9) Uani 1 1 d . . . . .
H18A H 0.760810 0.730957 0.485631 0.080 Uiso 1 1 calc R . . . .
H18B H 0.841743 0.677755 0.421170 0.080 Uiso 1 1 calc R . . . .
C17 C 0.9747(5) 0.7758(3) 0.5182(2) 0.0682(9) Uani 1 1 d . . . . .
H17A H 1.049404 0.736180 0.511904 0.082 Uiso 1 1 calc R . . . .
H17B H 0.995977 0.846943 0.490413 0.082 Uiso 1 1 calc R . . . .
F7 F 0.0790(4) 0.2573(4) 0.8301(2) 0.1466(15) Uani 1 1 d . . . . .
C25 C 0.6872(4) 0.3837(3) 0.51157(19) 0.0567(7) Uani 1 1 d . . . . .
C31 C 0.6768(4) 0.5195(3) 0.8348(2) 0.0702(10) Uani 1 1 d . . . . .
H31A H 0.587363 0.516163 0.855899 0.084 Uiso 1 1 calc R . . . .
H31B H 0.745744 0.514525 0.879089 0.084 Uiso 1 1 calc R . . . .
C34 C 0.7484(4) 0.7400(4) 0.9343(2) 0.0675(9) Uani 1 1 d . . . . .
H34 H 0.714926 0.670001 0.957595 0.081 Uiso 1 1 calc R . . . .
C21 C 0.6144(4) 0.4973(4) 0.4114(2) 0.0723(10) Uani 1 1 d . . . . .
H21 H 0.623285 0.569830 0.390045 0.087 Uiso 1 1 calc R . . . .
C36 C 0.8359(4) 0.9504(4) 0.9486(2) 0.0754(11) Uani 1 1 d . . . . .
H36 H 0.859601 1.023267 0.981136 0.091 Uiso 1 1 calc R . . . .
C30 C 0.6585(4) 0.4180(3) 0.7711(3) 0.0756(11) Uani 1 1 d . . . . .
H30A H 0.618270 0.342891 0.791874 0.091 Uiso 1 1 calc R . . . .
H30B H 0.594662 0.425783 0.725163 0.091 Uiso 1 1 calc R . . . .
C35 C 0.7856(5) 0.8486(5) 0.9814(2) 0.0792(12) Uani 1 1 d . . . . .
H35 H 0.775826 0.851794 1.036315 0.095 Uiso 1 1 calc R . . . .
C24 C 0.5844(5) 0.2829(4) 0.4734(3) 0.0791(11) Uani 1 1 d . . . . .
H24 H 0.573304 0.209681 0.493973 0.095 Uiso 1 1 calc R . . . .
C48 C 1.4078(5) 0.7194(5) 1.0320(2) 0.0856(13) Uani 1 1 d . . . . .
H48 H 1.505630 0.748485 1.044076 0.103 Uiso 1 1 calc R . . . .
C23 C 0.4983(5) 0.2925(5) 0.4044(3) 0.0913(14) Uani 1 1 d . . . . .
H23 H 0.430759 0.224956 0.378462 0.110 Uiso 1 1 calc R . . . .
C47 C 1.3361(6) 0.6096(5) 0.9870(3) 0.0866(13) Uani 1 1 d . . . . .
H47 H 1.377921 0.553802 0.963569 0.104 Uiso 1 1 calc R . . . .
C49 C 1.3088(5) 0.7773(5) 1.0555(2) 0.0838(12) Uani 1 1 d . . . . .
H49 H 1.328628 0.851983 1.085602 0.101 Uiso 1 1 calc R . . . .
C46 C 1.1910(6) 0.5991(5) 0.9835(3) 0.0923(15) Uani 1 1 d . . . . .
H46 H 1.118731 0.534601 0.957851 0.111 Uiso 1 1 calc R . . . .
C50 C 1.1731(5) 0.7035(6) 1.0259(3) 0.0922(15) Uani 1 1 d . . . . .
H50 H 1.087206 0.720403 1.032970 0.111 Uiso 1 1 calc R . . . .
C27 C 0.7313(6) 0.2839(3) 0.6239(3) 0.0852(13) Uani 1 1 d . . . . .
H27A H 0.630176 0.268002 0.626903 0.102 Uiso 1 1 calc R . . . .
H27B H 0.749562 0.213011 0.596974 0.102 Uiso 1 1 calc R . . . .
C28 C 0.8063(6) 0.3112(3) 0.7029(3) 0.0862(13) Uani 1 1 d . . . . .
H28A H 0.906044 0.318773 0.698856 0.103 Uiso 1 1 calc R . . . .
H28B H 0.772682 0.244625 0.733554 0.103 Uiso 1 1 calc R . . . .
C22 C 0.5119(5) 0.3974(5) 0.3752(3) 0.0892(13) Uani 1 1 d . . . . .
H22 H 0.451759 0.403123 0.330162 0.107 Uiso 1 1 calc R . . . .
C10 C 0.3584(6) -0.0147(5) 0.6697(3) 0.1029(16) Uani 1 1 d . . . . .
H10A H 0.314944 0.029462 0.706883 0.124 Uiso 1 1 calc R . . . .
H10B H 0.316422 -0.099402 0.671503 0.124 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C38 Fe1 C42 41.48(11) . . ?
C38 Fe1 C39 41.34(12) . . ?
C38 Fe1 C40 68.95(12) . . ?
C38 Fe1 C41 69.25(12) . . ?
C38 Fe1 C48 162.56(18) . . ?
C38 Fe1 C47 124.54(18) . . ?
C38 Fe1 C49 155.12(16) . . ?
C38 Fe1 C46 106.36(17) . . ?
C38 Fe1 C50 119.51(16) . . ?
C42 Fe1 C39 68.95(12) . . ?
C42 Fe1 C40 68.43(13) . . ?
C42 Fe1 C41 40.82(13) . . ?
C42 Fe1 C48 125.63(16) . . ?
C42 Fe1 C47 106.02(16) . . ?
C42 Fe1 C49 163.06(16) . . ?
C42 Fe1 C46 118.18(19) . . ?
C42 Fe1 C50 153.7(2) . . ?
C39 Fe1 C40 40.28(13) . . ?
C39 Fe1 C41 68.21(13) . . ?
C39 Fe1 C48 155.27(19) . . ?
C39 Fe1 C49 121.69(16) . . ?
C39 Fe1 C50 109.31(16) . . ?
C41 Fe1 C40 40.35(14) . . ?
C41 Fe1 C49 127.23(18) . . ?
C48 Fe1 C40 121.27(18) . . ?
C48 Fe1 C41 108.50(15) . . ?
C48 Fe1 C49 39.51(18) . . ?
C47 Fe1 C39 163.37(19) . . ?
C47 Fe1 C40 154.21(19) . . ?
C47 Fe1 C41 119.04(17) . . ?
C47 Fe1 C48 40.3(2) . . ?
C47 Fe1 C49 67.5(2) . . ?
C47 Fe1 C46 40.2(2) . . ?
C47 Fe1 C50 67.8(2) . . ?
C49 Fe1 C40 110.18(18) . . ?
C46 Fe1 C39 127.01(18) . . ?
C46 Fe1 C40 165.0(2) . . ?
C46 Fe1 C41 152.9(2) . . ?
C46 Fe1 C48 67.3(2) . . ?
C46 Fe1 C49 67.7(2) . . ?
C46 Fe1 C50 40.6(2) . . ?
C50 Fe1 C40 128.2(2) . . ?
C50 Fe1 C41 164.8(2) . . ?
C50 Fe1 C48 67.08(18) . . ?
C50 Fe1 C49 40.2(2) . . ?
F4 P1 F6 88.92(16) . . ?
F4 P1 F8 90.02(18) . . ?
F2 P1 F6 88.12(17) . . ?
F2 P1 F4 177.03(19) . . ?
F2 P1 F8 89.9(2) . . ?
F8 P1 F6 86.34(19) . . ?
F5 P1 F6 178.2(2) . . ?
F5 P1 F4 90.34(17) . . ?
F5 P1 F2 92.63(19) . . ?
F5 P1 F8 92.0(2) . . ?
F7 P1 F6 90.3(2) . . ?
F7 P1 F4 88.8(2) . . ?
F7 P1 F2 91.1(2) . . ?
F7 P1 F8 176.5(2) . . ?
F7 P1 F5 91.3(2) . . ?
C33 O30 C31 117.3(3) . . ?
C12 O13 C14 116.2(2) . . ?
C20 O19 C18 116.7(3) . . ?
C15 O16 C17 112.9(3) . . ?
C30 O29 C28 117.1(3) . . ?
C45 N1 C43 113.1(2) . . ?
C25 O26 C27 113.5(3) . . ?
O13 C12 C33 115.8(3) . . ?
O13 C12 C37 123.9(3) . . ?
C37 C12 C33 120.3(3) . . ?
C43 C38 Fe1 119.7(2) . . ?
C42 C38 Fe1 69.53(17) . . ?
C42 C38 C43 127.0(3) . . ?
C39 C38 Fe1 70.00(16) . . ?
C39 C38 C43 125.7(3) . . ?
C39 C38 C42 106.8(3) . . ?
C38 C43 N1 114.6(2) . . ?
C38 C42 Fe1 69.00(16) . . ?
C41 C42 Fe1 70.35(18) . . ?
C41 C42 C38 108.2(3) . . ?
C38 C39 Fe1 68.65(16) . . ?
C40 C39 Fe1 70.49(17) . . ?
C40 C39 C38 108.5(3) . . ?
O30 C33 C12 116.2(2) . . ?
O30 C33 C34 124.6(3) . . ?
C34 C33 C12 119.2(3) . . ?
C12 C37 C36 118.3(4) . . ?
C39 C40 Fe1 69.23(17) . . ?
C39 C40 C41 108.4(3) . . ?
C41 C40 Fe1 69.55(18) . . ?
O19 C20 C25 116.2(3) . . ?
O19 C20 C21 124.6(3) . . ?
C21 C20 C25 119.2(3) . . ?
C42 C41 Fe1 68.83(17) . . ?
C40 C41 Fe1 70.10(18) . . ?
C40 C41 C42 108.1(3) . . ?
O13 C14 C15 108.0(3) . . ?
O16 C15 C14 109.8(3) . . ?
O19 C18 C17 108.2(3) . . ?
O16 C17 C18 114.3(3) . . ?
O26 C25 C20 116.1(3) . . ?
O26 C25 C24 124.9(3) . . ?
C20 C25 C24 119.0(3) . . ?
O30 C31 C30 109.0(3) . . ?
C35 C34 C33 120.5(4) . . ?
C20 C21 C22 121.0(4) . . ?
C35 C36 C37 121.4(4) . . ?
O29 C30 C31 108.4(3) . . ?
C36 C35 C34 120.3(3) . . ?
C23 C24 C25 119.7(4) . . ?
C47 C48 Fe1 69.3(2) . . ?
C49 C48 Fe1 70.4(2) . . ?
C49 C48 C47 108.8(4) . . ?
C22 C23 C24 120.6(4) . . ?
C48 C47 Fe1 70.4(2) . . ?
C46 C47 Fe1 70.0(2) . . ?
C46 C47 C48 107.7(4) . . ?
C48 C49 Fe1 70.1(2) . . ?
C48 C49 C50 108.0(5) . . ?
C50 C49 Fe1 69.6(2) . . ?
C47 C46 Fe1 69.9(2) . . ?
C47 C46 C50 107.9(5) . . ?
C50 C46 Fe1 70.0(2) . . ?
C49 C50 Fe1 70.2(2) . . ?
C49 C50 C46 107.6(4) . . ?
C46 C50 Fe1 69.4(2) . . ?
C28 C27 O26 108.7(4) . . ?
C27 C28 O29 114.6(4) . . ?
C23 C22 C21 120.4(4) . . ?
Cl9 C10 Cl11 113.3(3) . . ?
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 2.025(3) . ?
Fe1 C39 2.036(3) . ?
Fe1 C40 2.053(3) . ?
Fe1 C41 2.046(3) . ?
Fe1 C48 2.044(4) . ?
Fe1 C47 2.031(4) . ?
Fe1 C49 2.048(4) . ?
Fe1 C46 2.032(4) . ?
Fe1 C50 2.040(4) . ?
P1 F6 1.602(3) . ?
P1 F4 1.579(2) . ?
P1 F2 1.566(2) . ?
P1 F8 1.586(3) . ?
P1 F5 1.561(3) . ?
P1 F7 1.543(3) . ?
Cl9 C10 1.724(6) . ?
Cl11 C10 1.748(6) . ?
O30 C33 1.364(4) . ?
O30 C31 1.446(4) . ?
O13 C12 1.378(3) . ?
O13 C14 1.429(4) . ?
O19 C20 1.372(4) . ?
O19 C18 1.428(4) . ?
O16 C15 1.424(4) . ?
O16 C17 1.425(4) . ?
O29 C30 1.413(5) . ?
O29 C28 1.444(5) . ?
N1 C43 1.509(4) . ?
N1 C45 1.479(4) . ?
O26 C25 1.364(4) . ?
O26 C27 1.450(4) . ?
C12 C33 1.398(5) . ?
C12 C37 1.384(5) . ?
C38 C43 1.484(4) . ?
C38 C42 1.432(4) . ?
C38 C39 1.431(4) . ?
C42 C41 1.420(5) . ?
C39 C40 1.408(4) . ?
C33 C34 1.388(4) . ?
C37 C36 1.412(5) . ?
C40 C41 1.413(5) . ?
C20 C25 1.393(5) . ?
C20 C21 1.374(5) . ?
C14 C15 1.483(5) . ?
C18 C17 1.491(6) . ?
C25 C24 1.394(5) . ?
C31 C30 1.483(6) . ?
C34 C35 1.374(6) . ?
C21 C22 1.377(6) . ?
C36 C35 1.346(7) . ?
C24 C23 1.394(7) . ?
C48 C47 1.403(7) . ?
C48 C49 1.383(6) . ?
C23 C22 1.332(7) . ?
C47 C46 1.395(7) . ?
C49 C50 1.406(7) . ?
C46 C50 1.411(7) . ?
C27 C28 1.417(6) . ?
