#------------------------------------------------------------------------------
#$Date: 2022-11-09 01:55:44 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711707.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_7711707
loop_
_publ_author_name
'Valentine, Andrew James'
'Geer, Ana M.'
'Blundell, Toby'
'Tovey, Will'
'Cliffe, Matthew'
'Davies, Edward Stephen'
'Argent, Stephen'
'Lewis, William'
'McMaster, Jonathan'
'Taylor, Laurence John'
'Reta, Daniel'
'Kays, Deborah Lorraine'
_publ_section_title
;
 Slow magnetic relaxation in Fe(II) m-terphenyl complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03531F
_journal_year                    2022
_chemical_formula_moiety         'C52 H58 Fe'
_chemical_formula_sum            'C52 H58 Fe'
_chemical_formula_weight         738.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-06-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-07 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.822(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9745(14)
_cell_length_b                   16.9307(18)
_cell_length_c                   20.1943(15)
_cell_measurement_reflns_used    6211
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.2590
_cell_measurement_theta_min      4.2620
_cell_volume                     4404.6(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41n (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41n (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41n (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'PILATUS3 R 200K Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  23.00   1.00   20.00    --    0.00 -38.00 150.00  106
  2  ω    -32.00  27.00   1.00   20.00    --    0.00 -82.00  30.00   59
  3  ω    -33.00  31.00   1.00   20.00    --    0.00 -82.00 -90.00   64
  4  ω    -43.00   9.00   1.00   20.00    --    0.00 -77.00  90.00   52
  5  ω     78.00 133.00   1.00   80.00    --   99.90 -82.00-120.00   55
  6  ω     11.00 122.00   1.00   80.00    --   99.90 -82.00 -30.00  111
  7  ω    148.00 182.00   1.00   80.00    --   99.90   0.00-180.00   34
  8  ω     74.00 110.00   1.00   80.00    --   99.90 -77.00 120.00   36
  9  ω     91.00 118.00   1.00   80.00    --   99.90 -82.00  30.00   27
 10  ω     10.00  68.00   1.00   80.00    --   99.90 -30.00 -60.00   58
 11  ω     41.00  67.00   1.00   80.00    --   99.90 -82.00 -60.00   26
 12  ω     10.00  69.00   1.00   80.00    --   99.90 -30.00-180.00   59
 13  ω    127.00 189.00   1.00   80.00    --   99.90  15.00 -90.00   62
 14  ω     27.00  53.00   1.00   80.00    --   99.90 -45.00 120.00   26
 15  ω     31.00 115.00   1.00   80.00    --   99.90 -82.00   0.00   84
 16  ω     23.00  49.00   1.00   80.00    --   99.90 -77.00 120.00   26
 17  ω     11.00 114.00   1.00   80.00    --   99.90 -82.00-180.00  103
 18  ω    100.00 126.00   1.00   80.00    --   99.90 -77.00-120.00   26
 19  ω     40.00 118.00   1.00   80.00    --   99.90 -82.00-150.00   78
 20  ω     71.00  97.00   1.00   80.00    --   99.90 -82.00  90.00   26
 21  ω     10.00 121.00   1.00   80.00    --   99.90 -82.00 -90.00  111
 22  ω     10.00 117.00   1.00   80.00    --   99.90 -82.00 150.00  107
 23  ω     42.00  76.00   1.00   80.00    --   99.90 -45.00  30.00   34
 24  ω     87.00 131.00   1.00   80.00    --   99.90 -82.00 -60.00   44
 25  ω     10.00 128.00   1.00   80.00    --   99.90 -82.00  60.00  118
 26  ω     62.00 106.00   1.00   80.00    --   99.90  15.00 -90.00   44
 27  ω     45.00  74.00   1.00   80.00    --   99.90 -45.00-120.00   29
 28  ω     17.00 104.00   1.00   80.00    --   99.90 -82.00 120.00   87
 29  ω     10.00  69.00   1.00   80.00    --   99.90 -30.00 -30.00   59
 30  ω     21.00  70.00   1.00   80.00    --   99.90 -77.00-120.00   49
 31  ω     27.00  75.00   1.00   80.00    --   99.90 -82.00  30.00   48
 32  ω     64.00 110.00   1.00   80.00    --   99.90 -77.00-150.00   46
 33  ω     76.00 115.00   1.00   80.00    --   99.90 -77.00  30.00   39
 34  ω     23.00  61.00   1.00   80.00    --   99.90 -45.00 -90.00   38
 35  ω     88.00 138.00   1.00   80.00    --   99.90   0.00-180.00   50
 36  ω    104.00 130.00   1.00   80.00    --   99.90 -77.00   0.00   26
 37  ω     16.00  83.00   1.00   80.00    --   99.90   0.00-180.00   67
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0209121000
_diffrn_orient_matrix_UB_12      0.0894448000
_diffrn_orient_matrix_UB_13      0.0002613000
_diffrn_orient_matrix_UB_21      -0.1172278000
_diffrn_orient_matrix_UB_22      -0.0157663000
_diffrn_orient_matrix_UB_23      -0.0165091000
_diffrn_orient_matrix_UB_31      -0.0111154000
_diffrn_orient_matrix_UB_32      -0.0037611000
_diffrn_orient_matrix_UB_33      0.0749119000
_diffrn_radiation_collimation    'VariMax VHF mirror optic'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20637
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        54.526
_diffrn_reflns_theta_max         54.526
_diffrn_reflns_theta_min         3.417
_diffrn_source                   'rotating anode'
_diffrn_source_current           30
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'MicroMax 007 HF'
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41n (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_recrystallization_method 'Recrystallised from hexane at -30'
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         5295
_refine_ls_number_restraints     1170
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0551
_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)+(0.0838P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2922
_reflns_number_total             5295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03531f2.cif
_cod_data_source_block           feajva
_cod_database_code               7711707
_nottingham_internal_coll_name   FEAJVA
_nottingham_internal_coll_number 15766
_nottingham_internal_coll_client AJV/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'ofand \w scans'
_nottingham_internal_coll_frame_time 'degrees,, 20.00, 80.00'
_nottingham_internal_coll_frame_width 'in, 1.00'
_nottingham_internal_coll_user   pcxav1
_nottingham_internal_coll_date   11/03/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'XtalLAB PRO, A00000876'
_nottingham_internal_process_date 14/03/2016
_nottingham_internal_process_user pcxav1
_nottingham_internal_solution_date 02/06/2016
_nottingham_internal_solution_user pcxav1
_nottingham_internal_refinement_date 24/06/2016
_nottingham_internal_refinement_user 'pcxav1 PCXHRS pczlt pczspa'
_nottingham_internal_self_archive_date 24/06/2016
_nottingham_internal_self_validation_date 24/06/2016
_nottingham_internal_self_validation_user 'pcxav1 PCXHRS'
_nottingham_internal_validation_date 22/06/2022
_nottingham_internal_validation_user pczspa
_nottingham_internal_archive_date 22/06/2022
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C52 H58 Fe1'
_chemical_oxdiff_usercomment
'FEAJVA #15766 MM-116 IN FOMBLIN FILM ON A MICROMOUNT FOR AJV/DLK'
_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.
;
_shelx_estimated_absorpt_t_max   0.856
_shelx_estimated_absorpt_t_min   0.514
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C51A-C49 \\sim C51B-C49 \\sim C52A-C49 \\sim C50A-C49 \\sim C50B-C49 \\sim
C52B-C49
 with sigma of 0.02
 C16B-C15B \\sim C16A-C15A \\sim C20B-C15B \\sim C20A-C15A
 with sigma of 0.02
 C17B-C16B \\sim C17A-C16A \\sim C20B-C19B \\sim C20A-C19A
 with sigma of 0.02
 C18B-C17B \\sim C18A-C17A \\sim C19B-C18B \\sim C19A-C18A
 with sigma of 0.02
 C21A-C16A \\sim C21B-C16B \\sim C22B-C20B \\sim C22A-C20A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C51B \\sim C51A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C51B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C50B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C50B)=Sof(H50d)=Sof(H50e)=Sof(H50f)=Sof(C51B)=Sof(H51d)=Sof(H51e)=
 Sof(H51f)=Sof(C52B)=Sof(H52d)=Sof(H52e)=Sof(H52f)=1-FVAR(1)
 Sof(C50A)=Sof(H50a)=Sof(H50b)=Sof(H50c)=Sof(C51A)=Sof(H51a)=Sof(H51b)=
 Sof(H51c)=Sof(C52A)=Sof(H52a)=Sof(H52b)=Sof(H52c)=FVAR(1)
 Fixed Sof: C15A(0.69) C16A(0.69) C17A(0.69) H17A(0.69) C18A(0.69) H18A(0.69)
 C19A(0.69) H19A(0.69) C20A(0.69) C21A(0.69) H21a(0.69) H21b(0.69) H21c(0.69)
 C22A(0.69) H22a(0.69) H22b(0.69) H22c(0.69) C15B(0.31) C16B(0.31) C17B(0.31)
 H17B(0.31) C18B(0.31) H18B(0.31) C19B(0.31) H19B(0.31) C20B(0.31) C21B(0.31)
 H21d(0.31) H21e(0.31) H21f(0.31) C22B(0.31) H22d(0.31) H22e(0.31) H22f(0.31)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C25(H25), C27(H27), C31(H31),
 C32(H32), C33(H33), C39(H39), C40(H40), C41(H41), C17A(H17A), C18A(H18A),
 C19A(H19A), C17B(H17B), C18B(H18B), C19B(H19B)
6.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C35(H35a,H35b,H35c), C36(H36a,H36b,
 H36c), C43(H43a,H43b,H43c), C44(H44a,H44b,H44c), C46(H46a,H46b,H46c), C47(H47a,
 H47b,H47c), C48(H48a,H48b,H48c), C50A(H50a,H50b,H50c), C51A(H51a,H51b,H51c),
 C52A(H52a,H52b,H52c), C50B(H50d,H50e,H50f), C51B(H51d,H51e,H51f), C52B(H52d,
 H52e,H52f), C21A(H21a,H21b,H21c), C22A(H22a,H22b,H22c), C21B(H21d,H21e,H21f),
 C22B(H22d,H22e,H22f)
;
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.423
_oxdiff_exptl_absorpt_empirical_full_min 0.157
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.27373(5) 0.63973(4) 0.24470(3) 0.0807(3) Uani 1 1 d . . . . .
C1 C 0.4056(3) 0.6317(2) 0.19979(18) 0.0626(11) Uani 1 1 d . U . . .
C2 C 0.3986(3) 0.6170(2) 0.13083(18) 0.0608(11) Uani 1 1 d . U . . .
C3 C 0.4874(3) 0.6043(2) 0.10021(19) 0.0637(11) Uani 1 1 d . U . . .
H3 H 0.480470 0.594834 0.053530 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5864(3) 0.6050(2) 0.13548(19) 0.0589(11) Uani 1 1 d . U . . .
C5 C 0.5923(3) 0.6200(2) 0.20360(19) 0.0669(12) Uani 1 1 d . U . . .
H5 H 0.658487 0.620990 0.229350 0.080 Uiso 1 1 calc R U . . .
C6 C 0.5052(3) 0.6333(2) 0.23484(18) 0.0651(12) Uani 1 1 d . U . . .
C7 C 0.2937(4) 0.6133(3) 0.09191(19) 0.0662(11) Uani 1 1 d . U . . .
C8 C 0.2543(4) 0.6782(3) 0.0548(2) 0.0815(13) Uani 1 1 d . U . . .
C9 C 0.1540(5) 0.6722(4) 0.0202(2) 0.1070(18) Uani 1 1 d . U . . .
H9 H 0.125899 0.715087 -0.006423 0.128 Uiso 1 1 calc R U . . .
C10 C 0.0973(5) 0.6060(5) 0.0246(3) 0.120(2) Uani 1 1 d . U . . .
H10 H 0.028609 0.603995 0.002294 0.144 Uiso 1 1 calc R U . . .
C11 C 0.1356(5) 0.5419(4) 0.0601(3) 0.1072(18) Uani 1 1 d . U . . .
H11 H 0.094567 0.495611 0.061188 0.129 Uiso 1 1 calc R U . . .
C12 C 0.2353(4) 0.5443(3) 0.0948(2) 0.0817(13) Uani 1 1 d . U . . .
C13 C 0.3165(4) 0.7515(3) 0.0504(3) 0.1108(18) Uani 1 1 d . U . . .
H13A H 0.337940 0.771770 0.095412 0.166 Uiso 1 1 calc R U . . .
H13B H 0.274350 0.791295 0.024480 0.166 Uiso 1 1 calc R U . . .
H13C H 0.378139 0.739562 0.028527 0.166 Uiso 1 1 calc R U . . .
C14 C 0.2795(4) 0.4718(3) 0.1308(3) 0.1055(17) Uani 1 1 d . U . . .
H14A H 0.348429 0.460749 0.117669 0.158 Uiso 1 1 calc R U . . .
H14B H 0.233665 0.426670 0.119094 0.158 Uiso 1 1 calc R U . . .
H14C H 0.285364 0.480762 0.179037 0.158 Uiso 1 1 calc R U . . .
C23 C 0.1517(3) 0.6303(2) 0.29785(18) 0.0616(11) Uani 1 1 d . U . . .
C24 C 0.1000(3) 0.7027(2) 0.29875(17) 0.0610(11) Uani 1 1 d . U . . .
C25 C 0.0169(3) 0.7142(2) 0.33532(18) 0.0658(12) Uani 1 1 d . U . . .
H25 H -0.014321 0.764892 0.335963 0.079 Uiso 1 1 calc R U . . .
C26 C -0.0213(3) 0.6527(3) 0.37091(18) 0.0614(11) Uani 1 1 d . U . . .
C27 C 0.0296(3) 0.5810(3) 0.36991(19) 0.0686(12) Uani 1 1 d . U . . .
H27 H 0.006148 0.538395 0.394860 0.082 Uiso 1 1 calc R U . . .
C28 C 0.1126(3) 0.5683(2) 0.33449(19) 0.0626(11) Uani 1 1 d . U . . .
C29 C 0.1395(3) 0.7685(2) 0.2596(2) 0.0641(11) Uani 1 1 d . U . . .
C30 C 0.2233(4) 0.8147(3) 0.2878(2) 0.0768(13) Uani 1 1 d . U . . .
C31 C 0.2606(4) 0.8727(3) 0.2496(3) 0.0979(16) Uani 1 1 d . U . . .
H31 H 0.317397 0.904132 0.268182 0.118 Uiso 1 1 calc R U . . .
C32 C 0.2184(5) 0.8863(3) 0.1857(3) 0.1078(19) Uani 1 1 d . U . . .
H32 H 0.245580 0.927063 0.160452 0.129 Uiso 1 1 calc R U . . .
C33 C 0.1370(5) 0.8416(3) 0.1576(3) 0.1070(18) Uani 1 1 d . U . . .
H33 H 0.107768 0.851720 0.113074 0.128 Uiso 1 1 calc R U . . .
C34 C 0.0966(4) 0.7813(3) 0.1936(2) 0.0777(13) Uani 1 1 d . U . . .
C35 C 0.2687(4) 0.8034(3) 0.3590(2) 0.1091(17) Uani 1 1 d . U . . .
H35A H 0.216634 0.816784 0.388559 0.164 Uiso 1 1 calc R U . . .
H35B H 0.329372 0.837740 0.368898 0.164 Uiso 1 1 calc R U . . .
H35C H 0.289825 0.748136 0.366082 0.164 Uiso 1 1 calc R U . . .
C36 C 0.0073(4) 0.7313(3) 0.1617(2) 0.1053(17) Uani 1 1 d . U . . .
H36A H 0.033449 0.679552 0.149832 0.158 Uiso 1 1 calc R U . . .
H36B H -0.025506 0.757705 0.121409 0.158 Uiso 1 1 calc R U . . .
H36C H -0.043924 0.724391 0.193228 0.158 Uiso 1 1 calc R U . . .
C37 C 0.1639(4) 0.4894(3) 0.3361(2) 0.0739(13) Uani 1 1 d . U . . .
C38 C 0.1369(4) 0.4354(3) 0.2833(3) 0.0904(15) Uani 1 1 d . U . . .
C39 C 0.1923(6) 0.3643(3) 0.2867(3) 0.122(2) Uani 1 1 d . U . . .
H39 H 0.178412 0.327401 0.251365 0.146 Uiso 1 1 calc R U . . .
C40 C 0.2649(6) 0.3460(4) 0.3384(4) 0.134(3) Uani 1 1 d . U . . .
H40 H 0.300796 0.297068 0.338297 0.160 Uiso 1 1 calc R U . . .
C41 C 0.2869(5) 0.3967(4) 0.3902(3) 0.120(2) Uani 1 1 d . U . . .
H41 H 0.335987 0.382179 0.426885 0.144 Uiso 1 1 calc R U . . .
C42 C 0.2374(4) 0.4705(3) 0.3897(3) 0.0894(15) Uani 1 1 d . U . . .
C43 C 0.0535(5) 0.4548(3) 0.2288(3) 0.1122(18) Uani 1 1 d . U . . .
H43A H -0.011722 0.463922 0.247658 0.168 Uiso 1 1 calc R U . . .
H43B H 0.044589 0.410657 0.197226 0.168 Uiso 1 1 calc R U . . .
H43C H 0.072482 0.502464 0.205604 0.168 Uiso 1 1 calc R U . . .
C44 C 0.2638(4) 0.5274(3) 0.4467(3) 0.1137(18) Uani 1 1 d . U . . .
H44A H 0.292241 0.576035 0.429841 0.171 Uiso 1 1 calc R U . . .
H44B H 0.315356 0.503297 0.480016 0.171 Uiso 1 1 calc R U . . .
H44C H 0.200912 0.539723 0.467129 0.171 Uiso 1 1 calc R U . . .
C45 C 0.6821(3) 0.5856(3) 0.1007(2) 0.0680(12) Uani 1 1 d . U . . .
C46 C 0.6960(4) 0.6489(3) 0.0487(2) 0.1119(19) Uani 1 1 d . U . . .
H46A H 0.633120 0.651948 0.016733 0.168 Uiso 1 1 calc R U . . .
H46B H 0.755388 0.635278 0.025126 0.168 Uiso 1 1 calc R U . . .
H46C H 0.708464 0.700045 0.070896 0.168 Uiso 1 1 calc R U . . .
C47 C 0.6645(4) 0.5064(3) 0.0661(3) 0.1096(17) Uani 1 1 d . U . . .
H47A H 0.643507 0.467438 0.097843 0.164 Uiso 1 1 calc R U . . .
H47B H 0.728910 0.489012 0.049728 0.164 Uiso 1 1 calc R U . . .
H47C H 0.609758 0.511533 0.028560 0.164 Uiso 1 1 calc R U . . .
C48 C 0.7804(4) 0.5814(4) 0.1487(3) 0.119(2) Uani 1 1 d . U . . .
H48A H 0.792534 0.632338 0.171238 0.178 Uiso 1 1 calc R U . . .
H48B H 0.839155 0.568940 0.124097 0.178 Uiso 1 1 calc R U . . .
H48C H 0.773493 0.540047 0.181844 0.178 Uiso 1 1 calc R U . . .
C49 C -0.1137(3) 0.6628(3) 0.4110(2) 0.0722(12) Uani 1 1 d D U . . .
C50A C -0.1978(5) 0.6041(5) 0.3864(4) 0.108(3) Uani 0.849(10) 1 d D U P A 1
H50A H -0.257229 0.610862 0.411660 0.162 Uiso 0.849(10) 1 calc R U P A 1
H50B H -0.170643 0.550277 0.392792 0.162 Uiso 0.849(10) 1 calc R U P A 1
H50C H -0.219975 0.613164 0.338929 0.162 Uiso 0.849(10) 1 calc R U P A 1
C51A C -0.1586(7) 0.7462(4) 0.4067(5) 0.119(3) Uani 0.849(10) 1 d D U P A 1
H51A H -0.192741 0.755776 0.361524 0.179 Uiso 0.849(10) 1 calc R U P A 1
H51B H -0.102487 0.784560 0.417225 0.179 Uiso 0.849(10) 1 calc R U P A 1
H51C H -0.209287 0.751704 0.438728 0.179 Uiso 0.849(10) 1 calc R U P A 1
C52A C -0.0768(5) 0.6462(6) 0.4841(3) 0.110(3) Uani 0.849(10) 1 d D U P A 1
H52A H -0.132435 0.658962 0.511208 0.166 Uiso 0.849(10) 1 calc R U P A 1
H52B H -0.015784 0.678730 0.498485 0.166 Uiso 0.849(10) 1 calc R U P A 1
H52C H -0.058564 0.590238 0.489654 0.166 Uiso 0.849(10) 1 calc R U P A 1
C50B C -0.2043(17) 0.666(3) 0.3550(12) 0.094(8) Uani 0.151(10) 1 d D U P A 2
H50D H -0.188864 0.631887 0.318076 0.141 Uiso 0.151(10) 1 calc R U P A 2
H50E H -0.214306 0.720283 0.339030 0.141 Uiso 0.151(10) 1 calc R U P A 2
H50F H -0.267721 0.647222 0.371925 0.141 Uiso 0.151(10) 1 calc R U P A 2
C51B C -0.105(4) 0.7419(18) 0.445(3) 0.114(6) Uani 0.151(10) 1 d D U P A 2
H51D H -0.125001 0.783575 0.412189 0.172 Uiso 0.151(10) 1 calc R U P A 2
H51E H -0.033539 0.750388 0.465012 0.172 Uiso 0.151(10) 1 calc R U P A 2
H51F H -0.151647 0.743423 0.479854 0.172 Uiso 0.151(10) 1 calc R U P A 2
C52B C -0.132(3) 0.596(2) 0.458(2) 0.105(11) Uani 0.151(10) 1 d D U P A 2
H52D H -0.196111 0.604987 0.477770 0.157 Uiso 0.151(10) 1 calc R U P A 2
H52E H -0.073340 0.592953 0.493792 0.157 Uiso 0.151(10) 1 calc R U P A 2
H52F H -0.136814 0.545678 0.433545 0.157 Uiso 0.151(10) 1 calc R U P A 2
C15A C 0.516(3) 0.6548(8) 0.3081(7) 0.073(3) Uani 0.69 1 d D U P B 1
C16A C 0.5123(16) 0.5938(7) 0.3543(6) 0.082(3) Uani 0.69 1 d D U P B 1
C17A C 0.5230(11) 0.6131(6) 0.4225(6) 0.094(3) Uani 0.69 1 d D U P B 1
H17A H 0.521306 0.572603 0.454844 0.113 Uiso 0.69 1 calc R U P B 1
C18A C 0.5358(10) 0.6894(6) 0.4422(5) 0.098(3) Uani 0.69 1 d D U P B 1
H18A H 0.541551 0.701479 0.488462 0.117 Uiso 0.69 1 calc R U P B 1
C19A C 0.5406(10) 0.7501(7) 0.3969(5) 0.100(3) Uani 0.69 1 d D U P B 1
H19A H 0.552131 0.802839 0.412046 0.120 Uiso 0.69 1 calc R U P B 1
C20A C 0.5285(18) 0.7335(8) 0.3290(6) 0.090(4) Uani 0.69 1 d D U P B 1
C21A C 0.5020(16) 0.5087(7) 0.3334(6) 0.103(4) Uani 0.69 1 d D U P B 1
H21A H 0.436122 0.501149 0.304885 0.155 Uiso 0.69 1 calc R U P B 1
H21B H 0.503388 0.475152 0.372976 0.155 Uiso 0.69 1 calc R U P B 1
H21C H 0.559697 0.494432 0.308510 0.155 Uiso 0.69 1 calc R U P B 1
C22A C 0.534(2) 0.7992(10) 0.2792(7) 0.123(5) Uani 0.69 1 d D U P B 1
H22A H 0.588512 0.787921 0.251214 0.184 Uiso 0.69 1 calc R U P B 1
H22B H 0.548504 0.849212 0.302824 0.184 Uiso 0.69 1 calc R U P B 1
H22C H 0.466765 0.803244 0.251026 0.184 Uiso 0.69 1 calc R U P B 1
C15B C 0.514(6) 0.6343(16) 0.3093(17) 0.065(5) Uani 0.31 1 d D U P B 2
C16B C 0.507(4) 0.5646(16) 0.3460(11) 0.072(6) Uani 0.31 1 d D U P B 2
C17B C 0.511(2) 0.5692(13) 0.4153(10) 0.087(6) Uani 0.31 1 d D U P B 2
H17B H 0.510674 0.522625 0.441504 0.104 Uiso 0.31 1 calc R U P B 2
C18B C 0.517(3) 0.6430(12) 0.4451(10) 0.088(6) Uani 0.31 1 d D U P B 2
H18B H 0.515962 0.646110 0.491964 0.106 Uiso 0.31 1 calc R U P B 2
C19B C 0.524(3) 0.7118(15) 0.4100(12) 0.087(6) Uani 0.31 1 d D U P B 2
H19B H 0.525981 0.761438 0.432133 0.104 Uiso 0.31 1 calc R U P B 2
C20B C 0.528(4) 0.7077(16) 0.3406(12) 0.074(5) Uani 0.31 1 d D U P B 2
C21B C 0.497(4) 0.4863(17) 0.3101(15) 0.100(9) Uani 0.31 1 d D U P B 2
H21D H 0.425227 0.479738 0.289046 0.150 Uiso 0.31 1 calc R U P B 2
H21E H 0.514113 0.443473 0.342093 0.150 Uiso 0.31 1 calc R U P B 2
H21F H 0.544231 0.484949 0.275822 0.150 Uiso 0.31 1 calc R U P B 2
C22B C 0.538(4) 0.7810(16) 0.3008(14) 0.089(8) Uani 0.31 1 d D U P B 2
H22D H 0.612142 0.793970 0.301073 0.133 Uiso 0.31 1 calc R U P B 2
H22E H 0.503021 0.824702 0.320500 0.133 Uiso 0.31 1 calc R U P B 2
H22F H 0.507075 0.772474 0.254809 0.133 Uiso 0.31 1 calc R U P B 2
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 7 9 0.1084
0 -4 12 0.1159
4 -9 5 0.0969
5 -8 -6 0.1191
-3 8 -6 0.1224
-5 9 4 0.0854
-7 -5 1 0.0424
-5 -4 -8 0.0759
-1 0 13 0.1300
7 5 -2 0.0074
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
C23 Fe1 C1 169.93(17) . . ?
C2 C1 Fe1 119.6(3) . . ?
C6 C1 Fe1 123.3(3) . . ?
C6 C1 C2 116.9(3) . . ?
C1 C2 C7 118.5(3) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 C7 120.9(3) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C45 120.8(3) . . ?
C5 C4 C3 116.5(3) . . ?
C5 C4 C45 122.7(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C15A 118.3(13) . . ?
C1 C6 C15B 118(3) . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 C15A 120.0(13) . . ?
C5 C6 C15B 120(3) . . ?
C8 C7 C2 120.3(5) . . ?
C8 C7 C12 121.1(5) . . ?
C12 C7 C2 118.6(5) . . ?
C7 C8 C9 118.0(5) . . ?
C7 C8 C13 121.5(5) . . ?
C9 C8 C13 120.5(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.9(7) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(6) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C14 121.6(5) . . ?
C11 C12 C7 118.5(6) . . ?
C11 C12 C14 119.8(5) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C23 Fe1 110.1(3) . . ?
C24 C23 C28 116.2(3) . . ?
C28 C23 Fe1 133.6(3) . . ?
C23 C24 C29 116.9(3) . . ?
C25 C24 C23 122.2(3) . . ?
C25 C24 C29 121.0(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C49 122.6(4) . . ?
C27 C26 C25 116.7(3) . . ?
C27 C26 C49 120.7(4) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 C26 123.2(4) . . ?
C28 C27 H27 118.4 . . ?
C23 C28 C37 119.3(3) . . ?
C27 C28 C23 120.5(4) . . ?
C27 C28 C37 120.2(4) . . ?
C30 C29 C24 120.0(4) . . ?
C34 C29 C24 119.8(4) . . ?
C34 C29 C30 120.1(4) . . ?
C29 C30 C35 120.9(4) . . ?
C31 C30 C29 118.5(5) . . ?
C31 C30 C35 120.5(5) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(5) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(5) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C36 121.1(4) . . ?
C33 C34 C29 118.6(5) . . ?
C33 C34 C36 120.3(5) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C28 119.5(5) . . ?
C42 C37 C28 119.1(5) . . ?
C42 C37 C38 121.4(5) . . ?
C37 C38 C43 120.6(5) . . ?
C39 C38 C37 116.1(6) . . ?
C39 C38 C43 123.4(6) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.7(7) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(7) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(7) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 118.8(6) . . ?
C37 C42 C44 121.2(5) . . ?
C41 C42 C44 120.0(6) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C4 109.5(3) . . ?
C47 C45 C4 108.3(3) . . ?
C47 C45 C46 109.2(4) . . ?
C48 C45 C4 112.6(3) . . ?
C48 C45 C46 108.4(4) . . ?
C48 C45 C47 108.9(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50A C49 C26 109.4(4) . . ?
C50A C49 C51A 109.5(5) . . ?
C50A C49 C52A 109.1(5) . . ?
C51A C49 C26 113.0(4) . . ?
C52A C49 C26 108.4(4) . . ?
C52A C49 C51A 107.4(5) . . ?
C50B C49 C26 101.2(11) . . ?
C51B C49 C26 108.7(18) . . ?
C51B C49 C50B 108(2) . . ?
C51B C49 C52B 113(2) . . ?
C52B C49 C26 115.7(14) . . ?
C52B C49 C50B 109(2) . . ?
C49 C50A H50A 109.5 . . ?
C49 C50A H50B 109.5 . . ?
C49 C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49 C51A H51A 109.5 . . ?
C49 C51A H51B 109.5 . . ?
C49 C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C49 C52A H52A 109.5 . . ?
C49 C52A H52B 109.5 . . ?
C49 C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C49 C50B H50D 109.5 . . ?
C49 C50B H50E 109.5 . . ?
C49 C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49 C51B H51D 109.5 . . ?
C49 C51B H51E 109.5 . . ?
C49 C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C49 C52B H52D 109.5 . . ?
C49 C52B H52E 109.5 . . ?
C49 C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C16A C15A C6 118.0(10) . . ?
C16A C15A C20A 120.9(10) . . ?
C20A C15A C6 121.2(9) . . ?
C15A C16A C17A 118.4(9) . . ?
C15A C16A C21A 121.9(10) . . ?
C17A C16A C21A 119.7(10) . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A C16A 120.3(9) . . ?
C18A C17A H17A 119.9 . . ?
C17A C18A H18A 119.1 . . ?
C17A C18A C19A 121.8(10) . . ?
C19A C18A H18A 119.1 . . ?
C18A C19A H19A 120.2 . . ?
C18A C19A C20A 119.6(10) . . ?
C20A C19A H19A 120.2 . . ?
C15A C20A C22A 120.8(10) . . ?
C19A C20A C15A 119.0(10) . . ?
C19A C20A C22A 120.1(11) . . ?
C16A C21A H21A 109.5 . . ?
C16A C21A H21B 109.5 . . ?
C16A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C16B C15B C6 121(2) . . ?
C20B C15B C6 117(2) . . ?
C20B C15B C16B 122(2) . . ?
C15B C16B C21B 120(2) . . ?
C17B C16B C15B 119(2) . . ?
C17B C16B C21B 121.4(19) . . ?
C16B C17B H17B 120.7 . . ?
C18B C17B C16B 119(2) . . ?
C18B C17B H17B 120.7 . . ?
C17B C18B H18B 118.5 . . ?
C19B C18B C17B 123.1(19) . . ?
C19B C18B H18B 118.5 . . ?
C18B C19B H19B 120.6 . . ?
C18B C19B C20B 119(2) . . ?
C20B C19B H19B 120.6 . . ?
C15B C20B C19B 118(2) . . ?
C15B C20B C22B 121(2) . . ?
C19B C20B C22B 121(2) . . ?
C16B C21B H21D 109.5 . . ?
C16B C21B H21E 109.5 . . ?
C16B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
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 C1 2.034(4) . ?
Fe1 C23 2.022(4) . ?
C1 C2 1.407(5) . ?
C1 C6 1.398(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.490(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(5) . ?
C4 C5 1.392(5) . ?
C4 C45 1.534(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(5) . ?
C6 C15A 1.514(15) . ?
C6 C15B 1.49(3) . ?
C7 C8 1.393(6) . ?
C7 C12 1.398(6) . ?
C8 C9 1.406(7) . ?
C8 C13 1.488(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.350(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(7) . ?
C12 C14 1.505(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 C24 1.399(5) . ?
C23 C28 1.413(5) . ?
C24 C25 1.391(5) . ?
C24 C29 1.492(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C26 C27 1.383(5) . ?
C26 C49 1.533(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(5) . ?
C28 C37 1.490(6) . ?
C29 C30 1.405(6) . ?
C29 C34 1.398(6) . ?
C30 C31 1.372(6) . ?
C30 C35 1.500(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.360(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(6) . ?
C34 C36 1.516(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.416(6) . ?
C37 C42 1.392(6) . ?
C38 C39 1.399(7) . ?
C38 C43 1.486(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.357(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.357(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.405(7) . ?
C42 C44 1.509(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.525(6) . ?
C45 C47 1.516(6) . ?
C45 C48 1.510(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50A 1.515(6) . ?
C49 C51A 1.525(7) . ?
C49 C52A 1.524(6) . ?
C49 C50B 1.532(15) . ?
C49 C51B 1.503(16) . ?
C49 C52B 1.520(15) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C15A C16A 1.397(10) . ?
C15A C20A 1.402(10) . ?
C16A C17A 1.405(10) . ?
C16A C21A 1.503(10) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.356(10) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.383(10) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.389(10) . ?
C20A C22A 1.507(10) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C15B C16B 1.403(15) . ?
C15B C20B 1.396(15) . ?
C16B C17B 1.396(15) . ?
C16B C21B 1.509(15) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.385(15) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.372(15) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.412(15) . ?
C20B C22B 1.493(15) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C2 C3 -174.3(3) . . . . ?
Fe1 C1 C2 C7 4.1(5) . . . . ?
Fe1 C1 C6 C5 173.5(3) . . . . ?
Fe1 C1 C6 C15A -9.8(8) . . . . ?
Fe1 C1 C6 C15B 5.2(13) . . . . ?
Fe1 C23 C24 C25 -175.9(3) . . . . ?
Fe1 C23 C24 C29 2.8(5) . . . . ?
Fe1 C23 C28 C27 175.8(3) . . . . ?
Fe1 C23 C28 C37 -2.4(6) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C1 C2 C7 C8 99.7(4) . . . . ?
C1 C2 C7 C12 -78.6(5) . . . . ?
C1 C6 C15A C16A 90(2) . . . . ?
C1 C6 C15A C20A -89(2) . . . . ?
C1 C6 C15B C16B 82(5) . . . . ?
C1 C6 C15B C20B -97(5) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
C2 C1 C6 C15A 175.6(6) . . . . ?
C2 C1 C6 C15B -169.3(12) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C2 C3 C4 C45 176.1(4) . . . . ?
C2 C7 C8 C9 -178.6(3) . . . . ?
C2 C7 C8 C13 2.7(5) . . . . ?
C2 C7 C12 C11 177.9(4) . . . . ?
C2 C7 C12 C14 -5.9(5) . . . . ?
C3 C2 C7 C8 -81.9(5) . . . . ?
C3 C2 C7 C12 99.7(4) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C3 C4 C45 C46 65.3(5) . . . . ?
C3 C4 C45 C47 -53.7(5) . . . . ?
C3 C4 C45 C48 -174.2(4) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C4 C5 C6 C15A -175.8(7) . . . . ?
C4 C5 C6 C15B 168.8(13) . . . . ?
C5 C4 C45 C46 -118.2(5) . . . . ?
C5 C4 C45 C47 122.8(4) . . . . ?
C5 C4 C45 C48 2.4(6) . . . . ?
C5 C6 C15A C16A -94(2) . . . . ?
C5 C6 C15A C20A 87(2) . . . . ?
C5 C6 C15B C16B -87(5) . . . . ?
C5 C6 C15B C20B 94(5) . . . . ?
C6 C1 C2 C3 0.5(6) . . . . ?
C6 C1 C2 C7 178.9(4) . . . . ?
C6 C15A C16A C17A 180(2) . . . . ?
C6 C15A C16A C21A 2(3) . . . . ?
C6 C15A C20A C19A -179(2) . . . . ?
C6 C15A C20A C22A -1(3) . . . . ?
C6 C15B C16B C17B -177(5) . . . . ?
C6 C15B C16B C21B 4(8) . . . . ?
C6 C15B C20B C19B 172(5) . . . . ?
C6 C15B C20B C22B -3(7) . . . . ?
C7 C2 C3 C4 -178.0(4) . . . . ?
C7 C8 C9 C10 1.7(7) . . . . ?
C8 C7 C12 C11 -0.5(6) . . . . ?
C8 C7 C12 C14 175.8(4) . . . . ?
C8 C9 C10 C11 -2.6(9) . . . . ?
C9 C10 C11 C12 1.8(9) . . . . ?
C10 C11 C12 C7 -0.3(7) . . . . ?
C10 C11 C12 C14 -176.6(5) . . . . ?
C12 C7 C8 C9 -0.2(6) . . . . ?
C12 C7 C8 C13 -179.0(4) . . . . ?
C13 C8 C9 C10 -179.5(5) . . . . ?
C23 C24 C25 C26 -2.5(6) . . . . ?
C23 C24 C29 C30 -84.0(5) . . . . ?
C23 C24 C29 C34 92.7(5) . . . . ?
C23 C28 C37 C38 -83.7(5) . . . . ?
C23 C28 C37 C42 96.4(5) . . . . ?
C24 C23 C28 C27 -1.5(6) . . . . ?
C24 C23 C28 C37 -179.8(4) . . . . ?
C24 C25 C26 C27 2.2(6) . . . . ?
C24 C25 C26 C49 -179.1(4) . . . . ?
C24 C29 C30 C31 177.4(4) . . . . ?
C24 C29 C30 C35 -4.9(6) . . . . ?
C24 C29 C34 C33 -178.1(4) . . . . ?
C24 C29 C34 C36 2.4(6) . . . . ?
C25 C24 C29 C30 94.7(5) . . . . ?
C25 C24 C29 C34 -88.6(5) . . . . ?
C25 C26 C27 C28 -1.7(6) . . . . ?
C25 C26 C49 C50A 122.8(6) . . . . ?
C25 C26 C49 C51A 0.6(7) . . . . ?
C25 C26 C49 C52A -118.4(5) . . . . ?
C25 C26 C49 C50B 74.5(19) . . . . ?
C25 C26 C49 C51B -40(2) . . . . ?
C25 C26 C49 C52B -168(2) . . . . ?
C26 C27 C28 C23 1.4(6) . . . . ?
C26 C27 C28 C37 179.7(4) . . . . ?
C27 C26 C49 C50A -58.5(6) . . . . ?
C27 C26 C49 C51A 179.2(6) . . . . ?
C27 C26 C49 C52A 60.3(6) . . . . ?
C27 C26 C49 C50B -106.9(19) . . . . ?
C27 C26 C49 C51B 139(2) . . . . ?
C27 C26 C49 C52B 11(3) . . . . ?
C27 C28 C37 C38 98.0(5) . . . . ?
C27 C28 C37 C42 -81.9(5) . . . . ?
C28 C23 C24 C25 2.0(6) . . . . ?
C28 C23 C24 C29 -179.3(4) . . . . ?
C28 C37 C38 C39 176.8(4) . . . . ?
C28 C37 C38 C43 -3.9(6) . . . . ?
C28 C37 C42 C41 -178.7(4) . . . . ?
C28 C37 C42 C44 1.6(6) . . . . ?
C29 C24 C25 C26 178.9(4) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
C30 C29 C34 C33 -1.4(6) . . . . ?
C30 C29 C34 C36 179.0(4) . . . . ?
C30 C31 C32 C33 -0.4(8) . . . . ?
C31 C32 C33 C34 -0.4(8) . . . . ?
C32 C33 C34 C29 1.3(7) . . . . ?
C32 C33 C34 C36 -179.2(5) . . . . ?
C34 C29 C30 C31 0.7(6) . . . . ?
C34 C29 C30 C35 178.4(4) . . . . ?
C35 C30 C31 C32 -177.5(5) . . . . ?
C37 C38 C39 C40 2.5(8) . . . . ?
C38 C37 C42 C41 1.3(6) . . . . ?
C38 C37 C42 C44 -178.3(4) . . . . ?
C38 C39 C40 C41 0.4(10) . . . . ?
C39 C40 C41 C42 -2.5(9) . . . . ?
C40 C41 C42 C37 1.6(7) . . . . ?
C40 C41 C42 C44 -178.7(5) . . . . ?
C42 C37 C38 C39 -3.3(6) . . . . ?
C42 C37 C38 C43 176.1(4) . . . . ?
C43 C38 C39 C40 -176.9(5) . . . . ?
C45 C4 C5 C6 -176.6(4) . . . . ?
C49 C26 C27 C28 179.6(4) . . . . ?
C15A C16A C17A C18A 1(2) . . . . ?
C16A C15A C20A C19A 2(3) . . . . ?
C16A C15A C20A C22A 179(2) . . . . ?
C16A C17A C18A C19A -1(2) . . . . ?
C17A C18A C19A C20A 2.3(18) . . . . ?
C18A C19A C20A C15A -3(2) . . . . ?
C18A C19A C20A C22A 180.0(15) . . . . ?
C20A C15A C16A C17A -1(3) . . . . ?
C20A C15A C16A C21A -178(2) . . . . ?
C21A C16A C17A C18A 177.9(15) . . . . ?
C15B C16B C17B C18B 3(6) . . . . ?
C16B C15B C20B C19B -7(7) . . . . ?
C16B C15B C20B C22B 178(5) . . . . ?
C16B C17B C18B C19B -4(5) . . . . ?
C17B C18B C19B C20B -2(5) . . . . ?
C18B C19B C20B C15B 7(6) . . . . ?
C18B C19B C20B C22B -178(4) . . . . ?
C20B C15B C16B C17B 2(7) . . . . ?
C20B C15B C16B C21B -177(5) . . . . ?
C21B C16B C17B C18B -178(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.6657 6.5216 8.5006 0.6831 0.3038 0.6641
0.4273 -4.3703 11.8673 -0.3967 -0.1771 0.9007
3.6698 -8.6378 5.0724 -0.8480 -0.3778 0.3717
4.9620 -7.9298 -5.7086 -0.8145 -0.3624 -0.4530
-3.2785 8.2615 -6.3572 0.8058 0.3590 -0.4709
-4.9858 8.5140 3.9051 0.8668 0.3858 0.3159
-7.4465 -5.1212 1.4751 -0.3020 0.9293 0.2125
-5.2456 -4.1513 -7.9464 -0.2637 0.8116 -0.5214
-1.1708 -0.0250 13.1278 0.0257 -0.0791 0.9965
7.4491 5.0987 -1.8777 0.2998 -0.9226 -0.2426
