#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:47:24 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268491 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/31/1563133.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_1563133
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, C H2 Cl2'
_chemical_formula_sum            'C58 H53 Cl4 F4 Fe N3'
_chemical_formula_weight         1065.68
_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
_audit_creation_date             2020-09-14
_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                 117.144(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1017(5)
_cell_length_b                   15.0497(3)
_cell_length_c                   18.8974(5)
_cell_measurement_reflns_used    11630
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      73.5050
_cell_measurement_theta_min      2.5010
_cell_volume                     5087.3(3)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_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 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00 -11.00   0.50    0.05    --  -46.95  63.00 176.00   50
  2  ω     -8.00  25.00   0.50    0.05    --  -46.95  63.00 176.00   66
  3  ω    -25.00  61.00   0.50    0.05    --   46.95 -63.00  40.00  172
  4  ω     40.00 115.00   0.50    0.05    --   46.95  63.00 176.00  150
  5  ω    -65.00 -32.00   0.50    0.40    --  -99.00  63.00 176.00   66
  6  ω   -149.00-124.00   0.50    0.40    --  -99.00 -63.00  40.00   50
  7  ω     99.00 155.00   0.50    0.40    --  103.25  63.00 176.00  112
  8  ω     33.00  71.00   0.50    0.40    --  103.25 -63.00  40.00   76
  9  ω    -22.00  23.00   0.50    0.05    --  -46.95  19.00-180.00   90
 10  ω    -99.00 -74.00   0.50    0.05    --  -46.95 -63.00  40.00   50
 11  ω   -118.00 -77.00   0.50    0.05    --  -46.95-125.00-180.00   82
 12  ω   -108.00 -78.00   0.50    0.40    --  -99.00 -77.00 120.00   60
 13  ω    -61.00 -34.00   0.50    0.40    --  -99.00  61.00   0.00   54
 14  ω   -155.00-130.00   0.50    0.40    --  -99.00 -77.00 120.00   50
 15  ω    -93.00 -28.00   0.50    0.40    --  -99.00  77.00-180.00  130
 16  ω    -52.00 -27.00   0.50    0.40    --  -99.00  61.00  30.00   50
 17  ω    -60.00 -34.00   0.50    0.40    --  -99.00  61.00 -60.00   52
 18  ω     46.00 108.00   0.50    0.40    --  103.25 -77.00 -60.00  124
 19  ω     31.00 101.00   0.50    0.40    --  103.25 -77.00  30.00  140
 20  ω     87.00 169.00   0.50    0.40    --  103.25  61.00 -60.00  164
 21  ω    110.00 168.00   0.50    0.40    --  103.25  45.00 120.00  116
 22  ω     31.00  75.00   0.50    0.40    --  103.25 -61.00 -30.00   88
 23  ω     96.00 164.00   0.50    0.40    --  103.25  61.00  90.00  136
 24  ω    114.00 167.00   0.50    0.40    --  103.25  77.00  60.00  106
 25  ω    129.00 158.00   0.50    0.40    --  103.25  30.00-120.00   58
 26  ω     92.00 122.00   0.50    0.40    --  103.25  30.00-120.00   60
;
_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      -0.0837324000
_diffrn_orient_matrix_UB_12      -0.0240539000
_diffrn_orient_matrix_UB_13      -0.0433934000
_diffrn_orient_matrix_UB_21      -0.0122926000
_diffrn_orient_matrix_UB_22      0.0713387000
_diffrn_orient_matrix_UB_23      -0.0632927000
_diffrn_orient_matrix_UB_31      0.0160660000
_diffrn_orient_matrix_UB_32      -0.0692221000
_diffrn_orient_matrix_UB_33      -0.0501778000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.447
_diffrn_reflns_theta_min         2.470
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56251
_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    1.391
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.101
_refine_diff_density_max         1.550
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10213
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0799
_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)+(0.1107P)²+13.1141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8588
_reflns_number_total             10213
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cy00821h2.cif
_cod_data_source_block           Fe5
_cod_depositor_comments
'Adding full bibliography for 1563131--1563133.cif.'
_cod_original_cell_volume        5087.3(2)
_cod_database_code               1563133
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_usercomment     'C H N Fe Cl F'
_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 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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. Rigid bond restraints
 C39, C40
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
3.a Ternary CH refined with riding coordinates:
 C25(H25), C45(H45)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B), C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B), C12(H12A,
 H12B), C10(H10A,H10B), C11(H11A,H11B), C58(H58A,H58B)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C33(H33), C28(H28), C27(H27), C37(H37), C34(H34),
 C31(H31), C8(H8), C30(H30), C36(H36), C53(H53), C57(H57), C50(H50), C54(H54),
 C56(H56), C47(H47), C39(H39), C41(H41), C51(H51), C48(H48)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C44(H44A,H44B,H44C), C43(H43A,H43B,
 H43C)
;
_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 1.753
_oxdiff_exptl_absorpt_empirical_full_min 0.610
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 0.69467(3) 0.21258(4) 0.45009(3) 0.02619(18) Uani 1 1 d . . . . .
Cl2 Cl 0.69460(6) 0.10729(7) 0.53930(6) 0.0396(3) Uani 1 1 d . . . . .
Cl1 Cl 0.69681(7) 0.34626(8) 0.50961(7) 0.0431(3) Uani 1 1 d . . . . .
Cl3 Cl 0.20037(11) 0.55189(13) 0.61693(12) 0.0818(5) Uani 1 1 d . . . . .
Cl4 Cl 0.36211(12) 0.56005(13) 0.71018(13) 0.0869(5) Uani 1 1 d . . . . .
F1 F 1.1006(2) 0.2862(2) 1.03232(17) 0.0574(8) Uani 1 1 d . . . . .
F2 F 1.32714(16) 0.0213(2) 0.7483(2) 0.0623(9) Uani 1 1 d . . . . .
N1 N 0.81358(17) 0.1973(2) 0.47366(18) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.69640(19) 0.2067(2) 0.33652(19) 0.0266(7) Uani 1 1 d . . . . .
F4 F 0.06343(19) 0.0970(3) 0.1315(2) 0.0722(10) Uani 1 1 d . . . . .
N3 N 0.57746(19) 0.1977(2) 0.3567(2) 0.0304(7) Uani 1 1 d . . . . .
C17 C 0.8739(2) 0.1706(3) 0.5487(2) 0.0251(8) Uani 1 1 d . . . . .
C22 C 0.9180(2) 0.2339(3) 0.6041(2) 0.0273(8) Uani 1 1 d . . . . .
C18 C 0.8877(2) 0.0792(3) 0.5618(2) 0.0270(8) Uani 1 1 d . . . . .
C19 C 0.9466(2) 0.0525(3) 0.6333(2) 0.0280(8) Uani 1 1 d . . . . .
H19 H 0.955938 -0.007894 0.643221 0.034 Uiso 1 1 calc R . . . .
C2 C 0.8281(2) 0.2083(3) 0.4144(2) 0.0259(8) Uani 1 1 d . . . . .
C1 C 0.7619(2) 0.2218(3) 0.3352(2) 0.0269(8) Uani 1 1 d . . . . .
C21 C 0.9771(2) 0.2030(3) 0.6749(2) 0.0279(8) Uani 1 1 d . . . . .
H21 H 1.007365 0.244062 0.712613 0.033 Uiso 1 1 calc R . . . .
C26 C 1.0706(2) 0.1333(3) 0.8398(2) 0.0296(8) Uani 1 1 d . . . . .
C20 C 0.9919(2) 0.1129(3) 0.6906(2) 0.0269(8) Uani 1 1 d . . . . .
C25 C 1.0569(2) 0.0783(3) 0.7669(2) 0.0283(8) Uani 1 1 d . . . . .
H25 H 1.042044 0.019175 0.776079 0.034 Uiso 1 1 calc R . . . .
C32 C 1.1295(2) 0.0652(3) 0.7600(2) 0.0274(8) Uani 1 1 d . . . . .
C14 C 0.5649(2) 0.1930(3) 0.2841(2) 0.0312(9) Uani 1 1 d . . . . .
C33 C 1.1397(2) 0.0970(3) 0.6968(2) 0.0316(9) Uani 1 1 d . . . . .
H33 H 1.101429 0.128431 0.656314 0.038 Uiso 1 1 calc R . . . .
C28 C 1.1187(2) 0.2654(3) 0.9192(3) 0.0374(10) Uani 1 1 d . . . . .
H28 H 1.143032 0.319833 0.928400 0.045 Uiso 1 1 calc R . . . .
F3 F 0.2965(3) 0.3575(4) 0.6463(3) 0.0976(15) Uani 1 1 d . . . . .
C3 C 0.9049(2) 0.1999(3) 0.4197(3) 0.0352(9) Uani 1 1 d . . . . .
H3A H 0.938325 0.173822 0.470531 0.042 Uiso 1 1 calc R . . . .
H3B H 0.923563 0.258760 0.417442 0.042 Uiso 1 1 calc R . . . .
C29 C 1.0916(3) 0.2345(3) 0.9694(3) 0.0401(11) Uani 1 1 d . . . . .
C27 C 1.1089(2) 0.2136(3) 0.8548(3) 0.0347(9) Uani 1 1 d . . . . .
H27 H 1.128181 0.232752 0.821012 0.042 Uiso 1 1 calc R . . . .
C7 C 0.7645(2) 0.2436(3) 0.2647(2) 0.0335(9) Uani 1 1 d . . . . .
C23 C 0.9026(3) 0.3313(3) 0.5869(3) 0.0362(9) Uani 1 1 d . . . . .
H23A H 0.913824 0.348058 0.544442 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.933313 0.364992 0.633648 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.850883 0.343131 0.571490 0.054 Uiso 1 1 calc GR . . . .
C46 C 0.3175(2) 0.2043(4) 0.4799(3) 0.0425(11) Uani 1 1 d . . . . .
C15 C 0.6317(2) 0.2092(3) 0.2702(2) 0.0311(9) Uani 1 1 d . . . . .
C24 C 0.8425(3) 0.0128(3) 0.4991(3) 0.0364(9) Uani 1 1 d . . . . .
H24A H 0.790478 0.020662 0.484494 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.857664 -0.046160 0.519404 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.850519 0.021471 0.453205 0.055 Uiso 1 1 calc GR . . . .
C37 C 1.1881(2) 0.0184(3) 0.8199(3) 0.0346(9) Uani 1 1 d . . . . .
H37 H 1.182164 -0.003026 0.862891 0.041 Uiso 1 1 calc R . . . .
C34 C 1.2061(2) 0.0826(3) 0.6931(3) 0.0354(9) Uani 1 1 d . . . . .
H34 H 1.212667 0.104379 0.650581 0.043 Uiso 1 1 calc R . . . .
C31 C 1.0453(3) 0.1036(3) 0.8927(3) 0.0365(9) Uani 1 1 d . . . . .
H31 H 1.020869 0.049236 0.884231 0.044 Uiso 1 1 calc R . . . .
C8 C 0.6966(3) 0.2447(3) 0.1958(3) 0.0415(11) Uani 1 1 d . . . . .
H8 H 0.696726 0.257459 0.147687 0.050 Uiso 1 1 calc R . . . .
C52 C 0.2534(3) 0.1358(4) 0.3411(3) 0.0451(12) Uani 1 1 d . . . . .
C35 C 1.2619(2) 0.0360(3) 0.7528(3) 0.0419(11) Uani 1 1 d . . . . .
C30 C 1.0562(3) 0.1548(4) 0.9586(3) 0.0458(12) Uani 1 1 d . . . . .
H30 H 1.039694 0.134918 0.994488 0.055 Uiso 1 1 calc R . . . .
C16 C 0.5146(2) 0.1856(4) 0.3743(3) 0.0377(10) Uani 1 1 d . . . . .
C13 C 0.4910(2) 0.1680(4) 0.2147(3) 0.0440(11) Uani 1 1 d . . . . .
H13A H 0.466481 0.221414 0.185886 0.053 Uiso 1 1 calc R . . . .
H13B H 0.459041 0.141359 0.234880 0.053 Uiso 1 1 calc R . . . .
C6 C 0.8356(3) 0.2700(4) 0.2608(3) 0.0452(12) Uani 1 1 d . . . . .
H6A H 0.822259 0.292110 0.207786 0.054 Uiso 1 1 calc R . . . .
H6B H 0.858838 0.318515 0.297749 0.054 Uiso 1 1 calc R . . . .
C36 C 1.2546(3) 0.0029(3) 0.8171(3) 0.0434(11) Uani 1 1 d . . . . .
H36 H 1.293194 -0.028669 0.857112 0.052 Uiso 1 1 calc R . . . .
C5 C 0.8924(3) 0.1964(4) 0.2797(3) 0.0442(11) Uani 1 1 d . . . . .
H5A H 0.939454 0.222104 0.287238 0.053 Uiso 1 1 calc R . . . .
H5B H 0.875501 0.156433 0.234490 0.053 Uiso 1 1 calc R . . . .
C9 C 0.6286(3) 0.2276(3) 0.1957(2) 0.0388(10) Uani 1 1 d . . . . .
C53 C 0.2370(3) 0.1872(3) 0.2754(3) 0.0465(12) Uani 1 1 d . . . . .
H53 H 0.269341 0.232736 0.278074 0.056 Uiso 1 1 calc R . . . .
C4 C 0.9057(3) 0.1431(3) 0.3532(3) 0.0414(10) Uani 1 1 d . . . . .
H4A H 0.953651 0.113374 0.372923 0.050 Uiso 1 1 calc R . . . .
H4B H 0.867397 0.097777 0.338516 0.050 Uiso 1 1 calc R . . . .
C57 C 0.2041(3) 0.0672(4) 0.3351(3) 0.0512(14) Uani 1 1 d . . . . .
H57 H 0.214410 0.030843 0.378694 0.061 Uiso 1 1 calc R . . . .
C38 C 0.4764(2) 0.2599(4) 0.3784(3) 0.0457(12) Uani 1 1 d . . . . .
C12 C 0.4998(3) 0.1034(4) 0.1578(3) 0.0519(13) Uani 1 1 d . . . . .
H12A H 0.541606 0.064306 0.188094 0.062 Uiso 1 1 calc R . . . .
H12B H 0.455197 0.067032 0.133113 0.062 Uiso 1 1 calc R . . . .
C42 C 0.4947(3) 0.0999(4) 0.3865(3) 0.0507(13) Uani 1 1 d . . . . .
C40 C 0.3959(3) 0.1571(4) 0.4071(3) 0.0501(12) Uani 1 1 d . U . . .
C49 C 0.3020(3) 0.3048(5) 0.5902(3) 0.0551(15) Uani 1 1 d . . . . .
C50 C 0.3218(3) 0.2205(5) 0.6117(3) 0.0569(15) Uani 1 1 d . . . . .
H50 H 0.329894 0.198442 0.661007 0.068 Uiso 1 1 calc R . . . .
C54 C 0.1738(3) 0.1726(4) 0.2060(3) 0.0486(12) Uani 1 1 d . . . . .
H54 H 0.163141 0.207772 0.161620 0.058 Uiso 1 1 calc R . . . .
C56 C 0.1400(3) 0.0535(4) 0.2643(4) 0.0561(14) Uani 1 1 d . . . . .
H56 H 0.106552 0.008422 0.259546 0.067 Uiso 1 1 calc R . . . .
C55 C 0.1277(3) 0.1076(4) 0.2025(3) 0.0517(13) Uani 1 1 d . . . . .
C47 C 0.2962(3) 0.2894(4) 0.4643(4) 0.0555(14) Uani 1 1 d . . . . .
H47 H 0.285520 0.313139 0.414791 0.067 Uiso 1 1 calc R . . . .
C39 C 0.4134(3) 0.2409(4) 0.3963(3) 0.0486(11) Uani 1 1 d . U . . .
H39 H 0.385260 0.287873 0.400296 0.058 Uiso 1 1 calc R . . . .
C10 C 0.5573(3) 0.2337(5) 0.1188(3) 0.0608(16) Uani 1 1 d . . . . .
H10A H 0.569593 0.252543 0.077087 0.073 Uiso 1 1 calc R . . . .
H10B H 0.525857 0.279213 0.124375 0.073 Uiso 1 1 calc R . . . .
C45 C 0.3265(3) 0.1390(4) 0.4212(3) 0.0455(11) Uani 1 1 d . . . . .
H45 H 0.333289 0.079595 0.444840 0.055 Uiso 1 1 calc R . . . .
C41 C 0.4348(3) 0.0872(4) 0.4032(3) 0.0515(13) Uani 1 1 d . . . . .
H41 H 0.421949 0.030234 0.411533 0.062 Uiso 1 1 calc R . . . .
C11 C 0.5128(3) 0.1477(5) 0.0930(3) 0.0659(18) Uani 1 1 d . . . . .
H11A H 0.464729 0.160102 0.048081 0.079 Uiso 1 1 calc R . . . .
H11B H 0.539122 0.106425 0.075178 0.079 Uiso 1 1 calc R . . . .
C51 C 0.3296(3) 0.1654(4) 0.5525(4) 0.0599(15) Uani 1 1 d . . . . .
H51 H 0.342464 0.105730 0.562479 0.072 Uiso 1 1 calc R . . . .
C48 C 0.2900(3) 0.3411(5) 0.5193(4) 0.0626(15) Uani 1 1 d . . . . .
H48 H 0.277705 0.400926 0.508969 0.075 Uiso 1 1 calc R . . . .
C44 C 0.4963(3) 0.3493(4) 0.3640(4) 0.0645(16) Uani 1 1 d . . . . .
H44A H 0.546574 0.362647 0.402516 0.097 Uiso 1 1 calc GR . . . .
H44B H 0.462710 0.391759 0.368345 0.097 Uiso 1 1 calc GR . . . .
H44C H 0.492555 0.352068 0.311521 0.097 Uiso 1 1 calc GR . . . .
C43 C 0.5349(3) 0.0188(4) 0.3791(4) 0.0638(16) Uani 1 1 d . . . . .
H43A H 0.525244 0.011885 0.324701 0.096 Uiso 1 1 calc GR . . . .
H43B H 0.517445 -0.032742 0.395510 0.096 Uiso 1 1 calc GR . . . .
H43C H 0.587663 0.025634 0.412187 0.096 Uiso 1 1 calc GR . . . .
C58 C 0.2790(4) 0.5333(4) 0.7112(4) 0.0704(18) Uani 1 1 d . . . . .
H58A H 0.273739 0.568948 0.751138 0.085 Uiso 1 1 calc R . . . .
H58B H 0.280125 0.471344 0.725747 0.085 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'
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 104.44(5) . . ?
N1 Fe1 Cl2 98.09(9) . . ?
N1 Fe1 Cl1 102.31(9) . . ?
N2 Fe1 Cl2 134.43(10) . . ?
N2 Fe1 Cl1 121.11(10) . . ?
N2 Fe1 N1 72.17(12) . . ?
N2 Fe1 N3 72.46(12) . . ?
N3 Fe1 Cl2 99.04(10) . . ?
N3 Fe1 Cl1 104.69(10) . . ?
N3 Fe1 N1 143.08(12) . . ?
C17 N1 Fe1 124.6(2) . . ?
C2 N1 Fe1 117.3(3) . . ?
C2 N1 C17 117.9(3) . . ?
C1 N2 Fe1 118.0(3) . . ?
C15 N2 Fe1 118.8(3) . . ?
C15 N2 C1 121.3(3) . . ?
C14 N3 Fe1 118.5(3) . . ?
C14 N3 C16 118.1(3) . . ?
C16 N3 Fe1 123.2(3) . . ?
C22 C17 N1 120.6(3) . . ?
C22 C17 C18 122.1(4) . . ?
C18 C17 N1 117.3(3) . . ?
C17 C22 C21 117.4(4) . . ?
C17 C22 C23 120.5(4) . . ?
C21 C22 C23 122.1(4) . . ?
C17 C18 C24 121.0(4) . . ?
C19 C18 C17 117.9(4) . . ?
C19 C18 C24 121.1(4) . . ?
C20 C19 C18 122.3(4) . . ?
N1 C2 C1 115.8(3) . . ?
N1 C2 C3 124.2(4) . . ?
C1 C2 C3 119.7(3) . . ?
N2 C1 C2 113.0(3) . . ?
N2 C1 C7 121.3(4) . . ?
C7 C1 C2 125.7(4) . . ?
C20 C21 C22 122.2(4) . . ?
C27 C26 C25 120.8(4) . . ?
C31 C26 C25 120.3(4) . . ?
C31 C26 C27 118.9(4) . . ?
C19 C20 C21 118.1(4) . . ?
C19 C20 C25 119.1(4) . . ?
C21 C20 C25 122.7(4) . . ?
C26 C25 C20 113.1(3) . . ?
C26 C25 C32 111.2(3) . . ?
C20 C25 C32 113.6(3) . . ?
C33 C32 C25 123.3(4) . . ?
C33 C32 C37 118.1(4) . . ?
C37 C32 C25 118.5(3) . . ?
N3 C14 C15 115.1(4) . . ?
N3 C14 C13 125.3(4) . . ?
C15 C14 C13 119.5(4) . . ?
C32 C33 C34 121.0(4) . . ?
C29 C28 C27 118.5(5) . . ?
C2 C3 C4 112.8(4) . . ?
F1 C29 C28 118.2(5) . . ?
C30 C29 F1 119.1(4) . . ?
C30 C29 C28 122.7(4) . . ?
C28 C27 C26 120.8(4) . . ?
C1 C7 C6 123.6(4) . . ?
C8 C7 C1 116.6(4) . . ?
C8 C7 C6 119.7(4) . . ?
C47 C46 C45 125.3(5) . . ?
C47 C46 C51 120.6(5) . . ?
C51 C46 C45 114.1(5) . . ?
N2 C15 C14 113.4(3) . . ?
N2 C15 C9 121.7(4) . . ?
C9 C15 C14 124.8(4) . . ?
C36 C37 C32 121.7(4) . . ?
C35 C34 C33 118.9(4) . . ?
C26 C31 C30 120.4(5) . . ?
C9 C8 C7 122.9(4) . . ?
C53 C52 C57 118.3(5) . . ?
C53 C52 C45 126.6(5) . . ?
C57 C52 C45 114.8(5) . . ?
F2 C35 C36 119.0(4) . . ?
C34 C35 F2 118.6(4) . . ?
C34 C35 C36 122.4(4) . . ?
C29 C30 C31 118.6(4) . . ?
C38 C16 N3 118.4(5) . . ?
C38 C16 C42 121.8(4) . . ?
C42 C16 N3 119.8(4) . . ?
C14 C13 C12 112.7(4) . . ?
C5 C6 C7 115.0(4) . . ?
C35 C36 C37 117.8(4) . . ?
C6 C5 C4 113.6(4) . . ?
C15 C9 C10 124.4(4) . . ?
C8 C9 C15 116.1(4) . . ?
C8 C9 C10 119.4(4) . . ?
C54 C53 C52 121.0(5) . . ?
C5 C4 C3 113.2(4) . . ?
C56 C57 C52 120.0(5) . . ?
C16 C38 C39 114.4(5) . . ?
C16 C38 C44 121.9(5) . . ?
C44 C38 C39 123.7(5) . . ?
C11 C12 C13 114.2(5) . . ?
C16 C42 C43 121.6(4) . . ?
C41 C42 C16 120.5(6) . . ?
C41 C42 C43 117.9(5) . . ?
C39 C40 C45 120.4(5) . . ?
C41 C40 C39 121.8(5) . . ?
C41 C40 C45 117.7(5) . . ?
C50 C49 F3 115.6(6) . . ?
C50 C49 C48 125.1(6) . . ?
C48 C49 F3 119.2(6) . . ?
C49 C50 C51 115.2(5) . . ?
C55 C54 C53 119.2(5) . . ?
C55 C56 C57 117.9(5) . . ?
C54 C55 F4 117.0(5) . . ?
C54 C55 C56 123.5(5) . . ?
C56 C55 F4 119.5(5) . . ?
C46 C47 C48 120.9(6) . . ?
C40 C39 C38 121.7(5) . . ?
C9 C10 C11 114.7(5) . . ?
C46 C45 C52 110.4(4) . . ?
C46 C45 C40 114.6(4) . . ?
C52 C45 C40 111.1(4) . . ?
C40 C41 C42 119.7(6) . . ?
C12 C11 C10 114.0(4) . . ?
C46 C51 C50 118.8(6) . . ?
C47 C48 C49 119.2(6) . . ?
Cl4 C58 Cl3 111.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl2 2.3140(12) . ?
Fe1 Cl1 2.2958(13) . ?
Fe1 N1 2.235(3) . ?
Fe1 N2 2.164(3) . ?
Fe1 N3 2.218(3) . ?
Cl3 C58 1.783(7) . ?
Cl4 C58 1.727(8) . ?
F1 C29 1.362(5) . ?
F2 C35 1.371(5) . ?
N1 C17 1.441(5) . ?
N1 C2 1.291(5) . ?
N2 C1 1.348(5) . ?
N2 C15 1.332(5) . ?
F4 C55 1.383(6) . ?
N3 C14 1.279(5) . ?
N3 C16 1.456(5) . ?
C17 C22 1.394(6) . ?
C17 C18 1.402(6) . ?
C22 C21 1.404(6) . ?
C22 C23 1.502(6) . ?
C18 C19 1.389(6) . ?
C18 C24 1.499(6) . ?
C19 C20 1.389(6) . ?
C2 C1 1.494(5) . ?
C2 C3 1.505(5) . ?
C1 C7 1.397(5) . ?
C21 C20 1.390(6) . ?
C26 C25 1.520(6) . ?
C26 C27 1.392(6) . ?
C26 C31 1.388(6) . ?
C20 C25 1.529(5) . ?
C25 C32 1.535(5) . ?
C32 C33 1.385(6) . ?
C32 C37 1.397(6) . ?
C14 C15 1.502(6) . ?
C14 C13 1.514(6) . ?
C33 C34 1.385(6) . ?
C28 C29 1.371(7) . ?
C28 C27 1.383(6) . ?
F3 C49 1.369(7) . ?
C3 C4 1.526(6) . ?
C29 C30 1.362(8) . ?
C7 C8 1.392(6) . ?
C7 C6 1.516(6) . ?
C46 C47 1.340(8) . ?
C46 C45 1.554(7) . ?
C46 C51 1.406(8) . ?
C15 C9 1.408(6) . ?
C37 C36 1.383(6) . ?
C34 C35 1.367(7) . ?
C31 C30 1.393(7) . ?
C8 C9 1.391(7) . ?
C52 C53 1.369(7) . ?
C52 C57 1.400(8) . ?
C52 C45 1.557(7) . ?
C35 C36 1.380(7) . ?
C16 C38 1.379(7) . ?
C16 C42 1.401(8) . ?
C13 C12 1.518(7) . ?
C6 C5 1.513(8) . ?
C5 C4 1.519(7) . ?
C9 C10 1.508(7) . ?
C53 C54 1.364(8) . ?
C57 C56 1.386(8) . ?
C38 C39 1.480(7) . ?
C38 C44 1.464(9) . ?
C12 C11 1.518(8) . ?
C42 C41 1.388(7) . ?
C42 C43 1.506(9) . ?
C40 C39 1.349(8) . ?
C40 C45 1.558(7) . ?
C40 C41 1.334(8) . ?
C49 C50 1.336(9) . ?
C49 C48 1.363(9) . ?
C50 C51 1.459(9) . ?
C54 C55 1.329(8) . ?
C56 C55 1.351(9) . ?
C47 C48 1.349(9) . ?
C10 C11 1.522(10) . ?
