#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:47:24 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268491 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/31/1563132.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_1563132
loop_
_publ_author_name
'Zhang, Qiuyue'
'Yang, Wenhong'
'Wang, Zheng'
'Solan, Gregory A.'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 Doubly fused N,N,N-iron ethylene polymerization catalysts appended with
 fluoride substituents; probing catalytic performance via a combined
 experimental and MLR study
;
_journal_issue                   13
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              4605
_journal_page_last               4618
_journal_paper_doi               10.1039/D1CY00821H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C57 H51 Cl2 F4 Fe N3'
_chemical_formula_sum            'C57 H51 Cl2 F4 Fe N3'
_chemical_formula_weight         980.75
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-08-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-07 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.6606(3)
_cell_length_b                   14.6606(3)
_cell_length_c                   22.0189(5)
_cell_measurement_reflns_used    10963
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      71.3320
_cell_measurement_theta_min      3.4660
_cell_volume                     4098.55(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  28.00   0.50    1.00    --  -47.20  25.00   3.00   66
  2  ω    -38.00 -12.00   0.50    1.00    --  -47.20  38.00 150.00   52
  3  ω   -104.00 -50.00   0.50    3.00    --  -99.00  99.00 150.00  108
  4  ω   -112.00 -86.00   0.50    3.00    --  -99.00 -45.00 120.00   52
  5  ω   -103.00 -76.00   0.50    3.00    --  -99.00 -77.00  90.00   54
  6  ω   -103.00 -77.00   0.50    3.00    --  -99.00 -74.00 104.28   52
  7  ω   -102.00 -76.00   0.50    3.00    --  -99.00 -77.00 150.00   52
  8  ω   -101.00 -75.00   0.50    3.00    --  -99.00 -79.00 132.59   52
  9  ω   -103.00 -77.00   0.50    3.00    --  -99.00 -75.00 139.62   52
 10  ω   -108.00 -81.00   0.50    3.00    --  -99.00 -66.00  98.69   54
 11  ω   -110.00 -78.00   0.50    3.00    --  -99.00 -72.00 130.18   64
 12  ω   -101.00 -75.00   0.50    3.00    --  -99.00 -80.00 106.99   52
 13  ω   -102.00 -77.00   0.50    3.00    --  -99.00 -76.00 164.68   50
 14  ω   -107.00 -81.00   0.50    3.00    --  -99.00 -65.00 142.20   52
 15  ω   -108.00 -81.00   0.50    3.00    --  -99.00 -64.00  98.78   54
 16  ω   -112.00 -76.00   0.50    3.00    --  -99.00 -77.00 120.00   72
 17  ω   -118.00 -76.00   0.50    3.00    --  -99.00 -77.00  85.95   84
 18  ω   -108.00 -82.00   0.50    3.00    --  -99.00 -61.00 150.00   52
 19  ω   -123.00 -80.00   0.50    3.00    --  -99.00 -68.00  87.09   86
 20  ω   -115.00 -77.00   0.50    1.00    --  -47.20-140.00 168.00   76
 21  ω     71.00 116.00   0.50    1.00    --   47.20 140.00-132.00   90
 22  ω     97.00 163.00   0.50    3.00    --  103.25 130.00  54.00  132
 23  ω    130.00 163.00   0.50    3.00    --  103.25 101.00 129.00   66
 24  ω     92.00 169.00   0.50    3.00    --  103.25  99.00 150.00  154
 25  ω     36.00 119.00   0.50    1.00    --   47.20  38.00  60.00  166
 26  ω     47.00  72.00   0.50    1.00    --   47.20  38.00 120.00   50
 27  ω     33.00  66.00   0.50    1.00    --   47.20  57.00 120.00   66
 28  ω     28.00 114.00   0.50    1.00    --   47.20  77.00 120.00  172
 29  ω     36.00  73.00   0.50    3.00    --  103.25 -61.00  90.00   74
 30  ω     78.00 104.00   0.50    3.00    --  103.25-101.00  25.00   52
 31  ω     67.00 106.00   0.50    3.00    --  103.25 -94.00 -30.00   78
 32  ω     36.00  62.00   0.50    3.00    --  103.25 -94.00 -30.00   52
 33  ω    -14.00  12.00   0.50    1.00    --   47.20 -25.00-159.00   52
 34  ω   -102.00 -77.00   0.50    1.00    --  -47.20 -25.00-159.00   50
 35  ω   -151.00-126.00   0.50    3.00    --  -99.00 -25.00-159.00   50
 36  ω   -168.00 -95.00   0.50    3.00    --  -99.00-100.00  67.00  146
 37  ω   -149.00-122.00   0.50    3.00    --  -99.00 -77.00  85.95   54
 38  ω   -163.00 -97.00   0.50    3.00    --  -99.00-105.00  89.00  132
 39  ω   -150.00-124.00   0.50    3.00    --  -99.00 -76.00 164.68   52
 40  ω   -167.00 -77.00   0.50    3.00    --  -99.00 -76.00 124.99  180
 41  ω   -163.00 -80.00   0.50    3.00    --  -99.00-140.00 168.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0247461000
_diffrn_orient_matrix_UB_12      -0.1150450000
_diffrn_orient_matrix_UB_13      0.0041255000
_diffrn_orient_matrix_UB_21      -0.1138285000
_diffrn_orient_matrix_UB_22      -0.0381164000
_diffrn_orient_matrix_UB_23      -0.0206306000
_diffrn_orient_matrix_UB_31      0.0336495000
_diffrn_orient_matrix_UB_32      0.0046770000
_diffrn_orient_matrix_UB_33      -0.0667796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45877
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.673
_diffrn_reflns_theta_min         3.481
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       needle
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 3197 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10662
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0654P)²+1.4837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1315
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.908
_reflns_number_gt                8421
_reflns_number_total             10662
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cy00821h2.cif
_cod_data_source_block           Fe6
_cod_depositor_comments
'Adding full bibliography for 1563131--1563133.cif.'
_cod_original_cell_volume        4098.54(19)
_cod_database_code               1563132
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_usercomment     'C H N Fe Cl'
_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.
;
_reflns_odcompleteness_completeness 99.94
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C45(H45)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C10(H10A,H10B), C3(H3A,H3B), C11(H11A,H11B),
 C6(H6A,H6B), C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C19(H19), C37(H37), C41(H41), C21(H21), C57(H57), C8(H8), C30(H30),
 C33(H33), C31(H31), C51(H51), C47(H47), C53(H53), C36(H36), C28(H28), C54(H54),
  C48(H48), C34(H34), C56(H56), C27(H27), C50(H50)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C)
;
_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 1.678
_oxdiff_exptl_absorpt_empirical_full_min 0.656
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
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 0.52144(6) 0.53660(6) 0.55919(4) 0.03034(19) Uani 1 1 d . . . . .
Cl2 Cl 0.47371(11) 0.60233(13) 0.47497(6) 0.0455(3) Uani 1 1 d . . . . .
Cl1 Cl 0.47490(13) 0.36668(12) 0.56844(8) 0.0516(4) Uani 1 1 d . . . . .
F3 F 0.0274(3) 0.1248(3) 0.37460(19) 0.0627(10) Uani 1 1 d . . . . .
F4 F 0.0906(4) 0.7542(4) 0.5567(2) 0.0716(12) Uani 1 1 d . . . . .
F2 F 0.3745(3) 0.1826(3) 0.2654(2) 0.0725(13) Uani 1 1 d . . . . .
N1 N 0.6870(3) 0.5991(3) 0.5330(2) 0.0308(9) Uani 1 1 d . . . . .
N3 N 0.4103(3) 0.5457(3) 0.6226(2) 0.0308(9) Uani 1 1 d . . . . .
F1 F 0.9059(4) 0.8973(3) 0.2696(3) 0.0853(15) Uani 1 1 d . . . . .
N2 N 0.6041(3) 0.6878(3) 0.5968(2) 0.0324(10) Uani 1 1 d . . . . .
C39 C 0.7405(4) 0.4265(4) 0.4342(3) 0.0360(12) Uani 1 1 d . . . . .
H39 H 0.731535 0.404152 0.393981 0.043 Uiso 1 1 calc R . . . .
C22 C 0.3190(4) 0.4101(4) 0.6997(3) 0.0343(11) Uani 1 1 d . . . . .
C29 C 0.0753(5) 0.2065(5) 0.4156(3) 0.0475(15) Uani 1 1 d . . . . .
C20 C 0.1351(5) 0.2765(5) 0.6852(3) 0.0426(14) Uani 1 1 d . . . . .
C14 C 0.4417(4) 0.6378(4) 0.6459(2) 0.0310(11) Uani 1 1 d . . . . .
C19 C 0.1369(4) 0.3195(5) 0.6293(3) 0.0400(13) Uani 1 1 d . . . . .
H19 H 0.076864 0.287550 0.605099 0.048 Uiso 1 1 calc R . . . .
C15 C 0.5466(4) 0.7237(4) 0.6253(3) 0.0345(12) Uani 1 1 d . . . . .
C37 C 0.2430(5) 0.6293(5) 0.5198(3) 0.0447(14) Uani 1 1 d . . . . .
H37 H 0.303187 0.644095 0.497916 0.054 Uiso 1 1 calc R . . . .
C1 C 0.7021(4) 0.7533(4) 0.5759(3) 0.0317(11) Uani 1 1 d . . . . .
C9 C 0.5863(4) 0.8317(4) 0.6327(3) 0.0387(13) Uani 1 1 d . . . . .
C41 C 0.7971(4) 0.4206(4) 0.5337(3) 0.0392(13) Uani 1 1 d . . . . .
H41 H 0.826424 0.394151 0.561048 0.047 Uiso 1 1 calc R . . . .
C13 C 0.3850(4) 0.6624(5) 0.6933(3) 0.0391(12) Uani 1 1 d . . . . .
H13A H 0.434176 0.701708 0.725561 0.047 Uiso 1 1 calc R . . . .
H13B H 0.330374 0.596818 0.710528 0.047 Uiso 1 1 calc R . . . .
C7 C 0.7475(4) 0.8619(4) 0.5821(3) 0.0384(13) Uani 1 1 d . . . . .
C38 C 0.7086(4) 0.4974(4) 0.4517(2) 0.0311(11) Uani 1 1 d . . . . .
C40 C 0.7852(4) 0.3883(4) 0.4748(3) 0.0370(13) Uani 1 1 d . . . . .
C12 C 0.3344(5) 0.7261(5) 0.6705(3) 0.0427(14) Uani 1 1 d . . . . .
H12A H 0.274282 0.680952 0.645256 0.051 Uiso 1 1 calc R . . . .
H12B H 0.308810 0.747555 0.705147 0.051 Uiso 1 1 calc R . . . .
C10 C 0.5230(5) 0.8784(5) 0.6578(3) 0.0492(16) Uani 1 1 d . . . . .
H10A H 0.557278 0.952334 0.646879 0.059 Uiso 1 1 calc R . . . .
H10B H 0.522058 0.873808 0.701730 0.059 Uiso 1 1 calc R . . . .
C2 C 0.7516(4) 0.6962(4) 0.5472(3) 0.0344(12) Uani 1 1 d . . . . .
C52 C 0.5793(4) 0.4419(4) 0.3663(3) 0.0342(12) Uani 1 1 d . . . . .
C21 C 0.2275(5) 0.3222(5) 0.7197(3) 0.0428(13) Uani 1 1 d . . . . .
H21 H 0.227635 0.292919 0.757107 0.051 Uiso 1 1 calc R . . . .
C25 C 0.2249(4) 0.4547(4) 0.5452(3) 0.0347(12) Uani 1 1 d . . . . .
H25 H 0.298771 0.494987 0.532477 0.042 Uiso 1 1 calc R . . . .
C3 C 0.8687(4) 0.7509(5) 0.5423(3) 0.0455(15) Uani 1 1 d . . . . .
H3A H 0.889475 0.698814 0.534300 0.055 Uiso 1 1 calc R . . . .
H3B H 0.898772 0.783422 0.581124 0.055 Uiso 1 1 calc R . . . .
C26 C 0.1697(4) 0.3676(5) 0.4984(3) 0.0370(12) Uani 1 1 d . . . . .
C32 C 0.1865(4) 0.5329(4) 0.5488(3) 0.0373(12) Uani 1 1 d . . . . .
C35 C 0.1227(5) 0.6807(5) 0.5538(3) 0.0508(16) Uani 1 1 d . . . . .
C23 C 0.4201(5) 0.4525(5) 0.7350(3) 0.0431(14) Uani 1 1 d . . . . .
H23A H 0.410093 0.406419 0.768492 0.065 Uiso 1 1 calc GR . . . .
H23B H 0.440207 0.521428 0.750093 0.065 Uiso 1 1 calc GR . . . .
H23C H 0.474584 0.456572 0.708960 0.065 Uiso 1 1 calc GR . . . .
C55 C 0.4419(5) 0.2679(5) 0.2990(3) 0.0497(16) Uani 1 1 d . . . . .
C17 C 0.7242(4) 0.5313(4) 0.5118(2) 0.0319(11) Uani 1 1 d . . . . .
C46 C 0.7258(4) 0.6338(5) 0.3731(3) 0.0367(12) Uani 1 1 d . . . . .
C57 C 0.4922(5) 0.3570(5) 0.3934(3) 0.0487(15) Uani 1 1 d . . . . .
H57 H 0.479296 0.359100 0.434580 0.058 Uiso 1 1 calc R . . . .
C42 C 0.7675(4) 0.4914(5) 0.5547(3) 0.0378(12) Uani 1 1 d . . . . .
C8 C 0.6871(5) 0.8978(5) 0.6106(3) 0.0417(14) Uani 1 1 d . . . . .
H8 H 0.715591 0.970123 0.615199 0.050 Uiso 1 1 calc R . . . .
C18 C 0.2250(4) 0.4087(4) 0.6081(3) 0.0349(12) Uani 1 1 d . . . . .
C16 C 0.3163(4) 0.4557(4) 0.6439(3) 0.0331(11) Uani 1 1 d . . . . .
C30 C 0.1629(6) 0.2204(6) 0.4463(3) 0.0570(18) Uani 1 1 d . . . . .
H30 H 0.189827 0.175728 0.439431 0.068 Uiso 1 1 calc R . . . .
C11 C 0.4094(5) 0.8232(5) 0.6343(3) 0.0498(16) Uani 1 1 d . . . . .
H11A H 0.383830 0.872815 0.635331 0.060 Uiso 1 1 calc R . . . .
H11B H 0.408859 0.803036 0.592330 0.060 Uiso 1 1 calc R . . . .
C33 C 0.0953(5) 0.5123(5) 0.5802(3) 0.0471(15) Uani 1 1 d . . . . .
H33 H 0.055448 0.447784 0.599506 0.057 Uiso 1 1 calc R . . . .
C31 C 0.2101(6) 0.3019(6) 0.4875(3) 0.0546(17) Uani 1 1 d . . . . .
H31 H 0.270052 0.312829 0.508220 0.066 Uiso 1 1 calc R . . . .
C51 C 0.6979(5) 0.7109(5) 0.3665(3) 0.0457(14) Uani 1 1 d . . . . .
H51 H 0.638082 0.703080 0.385871 0.055 Uiso 1 1 calc R . . . .
C24 C 0.0386(5) 0.1791(6) 0.7076(4) 0.0613(19) Uani 1 1 d . . . . .
H24A H 0.019143 0.192739 0.746776 0.092 Uiso 1 1 calc GR . . . .
H24B H 0.053304 0.122420 0.710795 0.092 Uiso 1 1 calc GR . . . .
H24C H -0.018319 0.160017 0.679578 0.092 Uiso 1 1 calc GR . . . .
C45 C 0.6533(4) 0.5335(4) 0.4073(3) 0.0350(12) Uani 1 1 d . . . . .
H45 H 0.607759 0.549791 0.432070 0.042 Uiso 1 1 calc R . . . .
C47 C 0.8176(5) 0.6492(5) 0.3445(3) 0.0437(14) Uani 1 1 d . . . . .
H47 H 0.838700 0.599373 0.349237 0.052 Uiso 1 1 calc R . . . .
C53 C 0.5940(5) 0.4370(5) 0.3056(3) 0.0473(15) Uani 1 1 d . . . . .
H53 H 0.651072 0.493622 0.286911 0.057 Uiso 1 1 calc R . . . .
C36 C 0.2114(6) 0.7050(5) 0.5226(3) 0.0515(16) Uani 1 1 d . . . . .
H36 H 0.250289 0.770056 0.503655 0.062 Uiso 1 1 calc R . . . .
C28 C 0.0354(6) 0.2704(5) 0.4234(3) 0.0540(17) Uani 1 1 d . . . . .
H28 H -0.022960 0.260220 0.401250 0.065 Uiso 1 1 calc R . . . .
C49 C 0.8460(6) 0.8096(5) 0.3042(3) 0.0562(18) Uani 1 1 d . . . . .
C43 C 0.7729(6) 0.5175(6) 0.6214(3) 0.0534(16) Uani 1 1 d . . . . .
H43A H 0.795466 0.476209 0.643885 0.080 Uiso 1 1 calc GR . . . .
H43B H 0.704525 0.501910 0.635304 0.080 Uiso 1 1 calc GR . . . .
H43C H 0.822158 0.590985 0.627414 0.080 Uiso 1 1 calc GR . . . .
C54 C 0.5256(5) 0.3491(5) 0.2702(3) 0.0517(16) Uani 1 1 d . . . . .
H54 H 0.537025 0.346410 0.228887 0.062 Uiso 1 1 calc R . . . .
C48 C 0.8770(5) 0.7366(5) 0.3094(3) 0.0507(16) Uani 1 1 d . . . . .
H48 H 0.937046 0.745780 0.289620 0.061 Uiso 1 1 calc R . . . .
C34 C 0.0632(5) 0.5870(6) 0.5830(3) 0.0549(18) Uani 1 1 d . . . . .
H34 H 0.002813 0.573300 0.604158 0.066 Uiso 1 1 calc R . . . .
C56 C 0.4247(6) 0.2697(6) 0.3592(4) 0.0584(18) Uani 1 1 d . . . . .
H56 H 0.367799 0.212419 0.377577 0.070 Uiso 1 1 calc R . . . .
C6 C 0.8533(5) 0.9410(5) 0.5562(3) 0.0503(16) Uani 1 1 d . . . . .
H6A H 0.908259 0.947039 0.583216 0.060 Uiso 1 1 calc R . . . .
H6B H 0.858043 1.009347 0.554180 0.060 Uiso 1 1 calc R . . . .
C4 C 0.9151(5) 0.8356(5) 0.4927(3) 0.0509(16) Uani 1 1 d . . . . .
H4A H 0.990846 0.876232 0.498023 0.061 Uiso 1 1 calc R . . . .
H4B H 0.901335 0.801117 0.453495 0.061 Uiso 1 1 calc R . . . .
C27 C 0.0833(5) 0.3527(5) 0.4654(3) 0.0494(16) Uani 1 1 d . . . . .
H27 H 0.056648 0.397834 0.471070 0.059 Uiso 1 1 calc R . . . .
C5 C 0.8718(5) 0.9105(6) 0.4924(3) 0.0550(17) Uani 1 1 d . . . . .
H5A H 0.805751 0.877989 0.470350 0.066 Uiso 1 1 calc R . . . .
H5B H 0.920761 0.974106 0.470832 0.066 Uiso 1 1 calc R . . . .
C50 C 0.7583(6) 0.7994(6) 0.3313(4) 0.0582(18) Uani 1 1 d . . . . .
H50 H 0.739097 0.850529 0.326276 0.070 Uiso 1 1 calc R . . . .
C44 C 0.8163(5) 0.3096(5) 0.4538(3) 0.0476(15) Uani 1 1 d . . . . .
H44A H 0.754970 0.247115 0.439552 0.071 Uiso 1 1 calc GR . . . .
H44B H 0.846919 0.291903 0.487063 0.071 Uiso 1 1 calc GR . . . .
H44C H 0.866624 0.339625 0.421457 0.071 Uiso 1 1 calc GR . . . .
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'
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
Cl1 Fe1 Cl2 122.68(7) . . ?
N1 Fe1 Cl2 96.62(13) . . ?
N1 Fe1 Cl1 98.40(12) . . ?
N3 Fe1 Cl2 95.43(12) . . ?
N3 Fe1 Cl1 100.76(12) . . ?
N3 Fe1 N1 146.87(17) . . ?
N2 Fe1 Cl2 90.66(14) . . ?
N2 Fe1 Cl1 146.64(14) . . ?
N2 Fe1 N1 74.26(17) . . ?
N2 Fe1 N3 74.86(16) . . ?
C2 N1 Fe1 116.3(3) . . ?
C2 N1 C17 121.3(4) . . ?
C17 N1 Fe1 121.4(3) . . ?
C14 N3 Fe1 115.2(3) . . ?
C14 N3 C16 120.6(4) . . ?
C16 N3 Fe1 123.7(3) . . ?
C15 N2 Fe1 116.9(3) . . ?
C1 N2 Fe1 117.7(3) . . ?
C1 N2 C15 122.1(5) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C40 C39 C38 121.9(5) . . ?
C21 C22 C23 121.0(5) . . ?
C21 C22 C16 118.3(5) . . ?
C16 C22 C23 120.6(5) . . ?
C30 C29 F3 118.9(6) . . ?
C28 C29 F3 118.7(6) . . ?
C28 C29 C30 122.4(6) . . ?
C19 C20 C21 118.3(5) . . ?
C19 C20 C24 121.4(6) . . ?
C21 C20 C24 120.2(6) . . ?
N3 C14 C15 116.1(5) . . ?
N3 C14 C13 125.5(5) . . ?
C13 C14 C15 118.3(5) . . ?
C20 C19 H19 119.0 . . ?
C20 C19 C18 122.0(6) . . ?
C18 C19 H19 119.0 . . ?
N2 C15 C14 113.1(5) . . ?
N2 C15 C9 120.5(5) . . ?
C9 C15 C14 126.3(5) . . ?
C32 C37 H37 119.3 . . ?
C32 C37 C36 121.4(6) . . ?
C36 C37 H37 119.3 . . ?
N2 C1 C7 120.7(5) . . ?
N2 C1 C2 112.9(4) . . ?
C7 C1 C2 126.5(5) . . ?
C15 C9 C10 123.7(5) . . ?
C8 C9 C15 116.5(5) . . ?
C8 C9 C10 119.5(5) . . ?
C40 C41 H41 118.5 . . ?
C40 C41 C42 122.9(5) . . ?
C42 C41 H41 118.5 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C14 C13 C12 114.6(5) . . ?
H13A C13 H13B 107.6 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C1 C7 C6 124.1(5) . . ?
C8 C7 C1 116.7(5) . . ?
C8 C7 C6 119.1(5) . . ?
C39 C38 C17 118.3(5) . . ?
C39 C38 C45 121.2(5) . . ?
C17 C38 C45 120.5(5) . . ?
C39 C40 C44 119.8(6) . . ?
C41 C40 C39 118.7(5) . . ?
C41 C40 C44 121.5(5) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C11 C12 C13 113.5(5) . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C9 C10 C11 113.0(5) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N1 C2 C1 115.1(4) . . ?
N1 C2 C3 126.0(5) . . ?
C3 C2 C1 118.7(5) . . ?
C57 C52 C45 117.5(5) . . ?
C53 C52 C57 118.1(6) . . ?
C53 C52 C45 124.3(5) . . ?
C22 C21 C20 121.9(6) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C26 C25 H25 106.1 . . ?
C26 C25 C18 111.0(5) . . ?
C32 C25 H25 106.1 . . ?
C32 C25 C26 115.4(4) . . ?
C32 C25 C18 111.5(5) . . ?
C18 C25 H25 106.1 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C2 C3 C4 114.3(5) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C31 C26 C25 117.9(5) . . ?
C27 C26 C25 123.5(5) . . ?
C27 C26 C31 118.6(6) . . ?
C37 C32 C25 119.3(5) . . ?
C37 C32 C33 117.9(5) . . ?
C33 C32 C25 122.8(5) . . ?
C36 C35 F4 118.5(6) . . ?
C36 C35 C34 123.4(6) . . ?
C34 C35 F4 118.1(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F2 C55 C54 118.1(6) . . ?
C56 C55 F2 119.7(6) . . ?
C56 C55 C54 122.2(6) . . ?
C38 C17 N1 120.5(5) . . ?
C38 C17 C42 121.0(5) . . ?
C42 C17 N1 118.2(5) . . ?
C51 C46 C45 119.6(5) . . ?
C51 C46 C47 118.2(6) . . ?
C47 C46 C45 122.1(5) . . ?
C52 C57 H57 119.9 . . ?
C56 C57 C52 120.2(6) . . ?
C56 C57 H57 119.9 . . ?
C41 C42 C17 117.2(5) . . ?
C41 C42 C43 121.1(5) . . ?
C17 C42 C43 121.5(5) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 C9 123.5(5) . . ?
C7 C8 H8 118.3 . . ?
C19 C18 C25 120.9(5) . . ?
C19 C18 C16 119.1(5) . . ?
C16 C18 C25 120.0(5) . . ?
C22 C16 N3 118.8(5) . . ?
C18 C16 N3 120.8(5) . . ?
C18 C16 C22 120.2(5) . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.6(6) . . ?
C31 C30 H30 120.7 . . ?
C12 C11 C10 113.8(6) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 120.9(6) . . ?
C30 C31 H31 119.5 . . ?
C46 C51 H51 119.6 . . ?
C50 C51 C46 120.7(6) . . ?
C50 C51 H51 119.6 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C38 C45 C52 109.9(4) . . ?
C38 C45 H45 105.8 . . ?
C52 C45 H45 105.8 . . ?
C46 C45 C38 114.7(5) . . ?
C46 C45 C52 113.9(5) . . ?
C46 C45 H45 105.8 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 120.9(6) . . ?
C48 C47 H47 119.5 . . ?
C52 C53 H53 118.9 . . ?
C52 C53 C54 122.2(6) . . ?
C54 C53 H53 118.9 . . ?
C37 C36 H36 121.0 . . ?
C35 C36 C37 118.0(6) . . ?
C35 C36 H36 121.0 . . ?
C29 C28 H28 120.6 . . ?
C29 C28 C27 118.8(6) . . ?
C27 C28 H28 120.6 . . ?
C48 C49 F1 118.4(7) . . ?
C50 C49 F1 118.4(7) . . ?
C50 C49 C48 123.2(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C55 C54 C53 117.3(6) . . ?
C55 C54 H54 121.3 . . ?
C53 C54 H54 121.3 . . ?
C47 C48 H48 120.7 . . ?
C49 C48 C47 118.5(6) . . ?
C49 C48 H48 120.7 . . ?
C35 C34 C33 118.3(6) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C55 C56 C57 119.8(6) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C7 C6 C5 112.7(5) . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.3(5) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C26 C27 C28 120.7(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C4 C5 C6 113.9(6) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C51 C50 H50 120.8 . . ?
C49 C50 C51 118.4(6) . . ?
C49 C50 H50 120.8 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 Cl2 2.3519(16) . ?
Fe1 Cl1 2.2390(16) . ?
Fe1 N1 2.200(4) . ?
Fe1 N3 2.200(4) . ?
Fe1 N2 2.093(4) . ?
F3 C29 1.378(7) . ?
F4 C35 1.376(7) . ?
F2 C55 1.361(8) . ?
N1 C2 1.294(7) . ?
N1 C17 1.431(7) . ?
N3 C14 1.295(7) . ?
N3 C16 1.428(7) . ?
F1 C49 1.370(8) . ?
N2 C15 1.352(7) . ?
N2 C1 1.349(7) . ?
C39 H39 0.9300 . ?
C39 C38 1.391(7) . ?
C39 C40 1.383(8) . ?
C22 C21 1.387(8) . ?
C22 C23 1.507(8) . ?
C22 C16 1.408(8) . ?
C29 C30 1.374(10) . ?
C29 C28 1.340(9) . ?
C20 C19 1.377(9) . ?
C20 C21 1.397(9) . ?
C20 C24 1.506(9) . ?
C14 C15 1.489(8) . ?
C14 C13 1.487(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(8) . ?
C15 C9 1.396(8) . ?
C37 H37 0.9300 . ?
C37 C32 1.386(9) . ?
C37 C36 1.402(9) . ?
C1 C7 1.392(8) . ?
C1 C2 1.494(7) . ?
C9 C10 1.507(8) . ?
C9 C8 1.388(8) . ?
C41 H41 0.9300 . ?
C41 C40 1.361(9) . ?
C41 C42 1.391(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.537(8) . ?
C7 C8 1.386(8) . ?
C7 C6 1.509(8) . ?
C38 C17 1.391(8) . ?
C38 C45 1.524(8) . ?
C40 C44 1.509(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.518(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.533(10) . ?
C2 C3 1.490(8) . ?
C52 C57 1.395(8) . ?
C52 C45 1.529(8) . ?
C52 C53 1.361(9) . ?
C21 H21 0.9300 . ?
C25 H25 0.9800 . ?
C25 C26 1.521(8) . ?
C25 C32 1.510(8) . ?
C25 C18 1.541(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.534(10) . ?
C26 C31 1.382(8) . ?
C26 C27 1.379(8) . ?
C32 C33 1.398(8) . ?
C35 C36 1.351(10) . ?
C35 C34 1.365(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C55 C54 1.366(10) . ?
C55 C56 1.350(11) . ?
C17 C42 1.417(8) . ?
C46 C51 1.388(8) . ?
C46 C45 1.515(8) . ?
C46 C47 1.399(8) . ?
C57 H57 0.9300 . ?
C57 C56 1.385(10) . ?
C42 C43 1.509(9) . ?
C8 H8 0.9300 . ?
C18 C16 1.403(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C34 1.392(9) . ?
C31 H31 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.385(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C45 H45 0.9800 . ?
C47 H47 0.9300 . ?
C47 C48 1.371(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.407(9) . ?
C36 H36 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.399(9) . ?
C49 C48 1.360(10) . ?
C49 C50 1.356(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C54 H54 0.9300 . ?
C48 H48 0.9300 . ?
C34 H34 0.9300 . ?
C56 H56 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.538(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.518(10) . ?
C27 H27 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C50 H50 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
