#------------------------------------------------------------------------------
#$Date: 2023-11-11 02:16:54 +0200 (Sat, 11 Nov 2023) $
#$Revision: 287532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714451.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_7714451
loop_
_publ_author_name
'Liu, Lijia'
'Zhang, Chunyu'
'Zhang, Xuequan'
'Liu, Heng'
'Wang, Feng'
_publ_section_title
;
 Efficient and Well-Controlled Ring Opening Polymerization of Biobased
 Ethylene Brassylate by α-Diimine FeCl3 Catalysts via a
 Coordination-Insertion Mechanism
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02918B
_journal_year                    2023
_chemical_formula_moiety         'C54 H44 Cl3 Fe N2, 0.5[CH2Cl2]'
_chemical_formula_sum            'C54 H44 Cl3 Fe N2'
_chemical_formula_weight         883.11
_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     direct
_audit_creation_date             2021-12-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-03-06 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.536(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0615(2)
_cell_length_b                   18.6688(6)
_cell_length_c                   28.0754(6)
_cell_measurement_reflns_used    7813
_cell_measurement_temperature    300
_cell_measurement_theta_max      71.7420
_cell_measurement_theta_min      3.8960
_cell_volume                     4744.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  24.00   1.00    1.50    --  -48.20  47.00  97.00   76
  2  ω   -118.00 -35.00   1.00    1.50    --  -48.20 -47.00 -51.00   83
  3  ω     35.00  99.00   1.00    1.50    --   48.20  47.00  97.00   64
  4  ω     -9.00  16.00   1.00    1.50    --   48.20 -47.00 -51.00   25
  5  ω   -113.00 -87.00   1.00    1.50    --  -48.20-125.00-120.00   26
  6  ω    -27.00  26.00   1.00    1.50    --  -48.20  19.00-120.00   53
  7  ω   -100.00 -74.00   1.00   20.00    --  -86.25 -47.00 -51.00   26
  8  ω    -52.00 -27.00   1.00   20.00    --  -86.25  47.00  97.00   25
  9  ω    -41.00 -15.00   1.00   20.00    --  -86.25  38.00-150.00   26
 10  ω    -43.00 -13.00   1.00   20.00    --  -86.25  38.00-180.00   30
 11  ω     94.00 178.00   1.00   20.00    --  106.49  47.00  97.00   84
 12  ω     35.00  65.00   1.00   20.00    --  106.49 -57.00-150.00   30
 13  ω     36.00  66.00   1.00   20.00    --  106.49 -57.00  30.00   30
 14  ω     35.00  60.00   1.00   20.00    --  106.49 -57.00  90.00   25
 15  ω     34.00 105.00   1.00   20.00    --  106.49 -77.00 -60.00   71
 16  ω     34.00 105.00   1.00   20.00    --  106.49 -77.00 120.00   71
 17  ω     97.00 178.00   1.00   20.00    --  106.49 125.00 -30.00   81
 18  ω     36.00 105.00   1.00   20.00    --  106.49 -77.00  30.00   69
 19  ω     93.00 178.00   1.00   20.00    --  106.49  38.00-180.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0786402000
_diffrn_orient_matrix_UB_12      0.0444978000
_diffrn_orient_matrix_UB_13      -0.0397589000
_diffrn_orient_matrix_UB_21      0.1506351000
_diffrn_orient_matrix_UB_22      0.0192986000
_diffrn_orient_matrix_UB_23      -0.0199508000
_diffrn_orient_matrix_UB_31      -0.0090382000
_diffrn_orient_matrix_UB_32      -0.0667821000
_diffrn_orient_matrix_UB_33      -0.0322065000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            31028
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.521
_diffrn_reflns_theta_min         2.843
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       needle
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         9435
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0909
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2760
_refine_ls_wR_factor_ref         0.2994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6537
_reflns_number_total             9435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02918b2.cif
_cod_data_source_block           llj_4
_cod_database_code               7714451
_shelx_shelxl_version_number     2018/3
_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   0.880
_shelx_estimated_absorpt_t_min   0.669
_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
 Cl3-Cl2 \\sim Cl3A-Cl2A
 with sigma of 0.02
 Cl2-Cl1 \\sim Cl2A-Cl1A
 with sigma of 0.02
 Cl1-Cl3 \\sim Cl1A-Cl3A
 with sigma of 0.02
 Fe1-Cl3 \\sim Fe1A-Cl3A
 with sigma of 0.02
 Fe1A-Cl2A \\sim Fe1-Cl2
 with sigma of 0.02
 Fe1-Cl1 \\sim Fe1A-Cl1A
 with sigma of 0.02
 Cl2-Cl3 \\sim Cl2A-Cl3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Fe1 \\sim Cl1 \\sim Cl2 \\sim Cl3 \\sim Fe1A \\sim Cl3A \\sim Cl2A \\sim Cl1A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Fe1, Cl2, Cl3, Cl1, N2, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Fe1A, Cl2A, Cl1A, Cl3A, N2, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(Fe1A)=Sof(Cl3A)=Sof(Cl2A)=Sof(Cl1A)=1-FVAR(1)
 Sof(Fe1)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C9(H9), C42(H42)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C36(H36), C38(H38), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 654Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[CH2Cl2] per Asymmetric Unit 
which account for 84 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.323
_oxdiff_exptl_absorpt_empirical_full_min 0.695
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 0.0811(3) 0.1837(2) 0.20876(10) 0.0540(7) Uani 0.584(5) 1 d D U P A 1
Cl1 Cl -0.1273(10) 0.2441(5) 0.2011(4) 0.075(2) Uani 0.584(5) 1 d D U P A 1
Cl2 Cl 0.0766(5) 0.1006(2) 0.15018(11) 0.1249(16) Uani 0.584(5) 1 d D U P A 1
Cl3 Cl 0.0966(4) 0.09000(14) 0.24077(14) 0.0901(12) Uani 0.584(5) 1 d D U P A 1
N1 N 0.2623(4) 0.2392(2) 0.17600(11) 0.0504(8) Uani 1 1 d . . . . .
N2 N 0.1907(4) 0.2664(2) 0.26690(11) 0.0581(9) Uani 1 1 d . . . . .
C1 C 0.3025(4) 0.2206(2) 0.12825(13) 0.0485(9) Uani 1 1 d . . . . .
C2 C 0.4175(5) 0.1724(2) 0.12318(15) 0.0559(10) Uani 1 1 d . . . . .
C3 C 0.4492(6) 0.1515(3) 0.07704(17) 0.0661(12) Uani 1 1 d . . . . .
H3 H 0.524086 0.118334 0.072845 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3718(6) 0.1789(3) 0.03699(17) 0.0701(13) Uani 1 1 d . . . . .
C5 C 0.2592(5) 0.2272(3) 0.04385(15) 0.0618(12) Uani 1 1 d . . . . .
H5 H 0.207656 0.245929 0.017320 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2199(4) 0.2489(2) 0.08930(13) 0.0508(9) Uani 1 1 d . . . . .
C7 C 0.5043(6) 0.1435(3) 0.16538(19) 0.0689(12) Uani 1 1 d . . . . .
H7A H 0.563267 0.181119 0.179765 0.103 Uiso 1 1 calc R U . . .
H7B H 0.567606 0.105677 0.155346 0.103 Uiso 1 1 calc R U . . .
H7C H 0.437970 0.125215 0.188163 0.103 Uiso 1 1 calc R U . . .
C8 C 0.4086(8) 0.1563(5) -0.0123(2) 0.100(2) Uani 1 1 d . . . . .
H8A H 0.513744 0.157188 -0.015149 0.150 Uiso 1 1 calc R U . . .
H8B H 0.363059 0.188656 -0.035171 0.150 Uiso 1 1 calc R U . . .
H8C H 0.372431 0.108680 -0.018285 0.150 Uiso 1 1 calc R U . . .
C9 C 0.0991(4) 0.3035(2) 0.09733(13) 0.0485(9) Uani 1 1 d . . . . .
H9 H 0.049409 0.287088 0.125647 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1656(4) 0.3768(2) 0.11070(13) 0.0493(9) Uani 1 1 d . . . . .
C11 C 0.1159(5) 0.4138(3) 0.14924(16) 0.0605(11) Uani 1 1 d . . . . .
H11 H 0.041164 0.394482 0.166954 0.073 Uiso 1 1 calc R U . . .
C12 C 0.1762(7) 0.4791(3) 0.1617(2) 0.0790(16) Uani 1 1 d . . . . .
H12 H 0.143274 0.503081 0.188270 0.095 Uiso 1 1 calc R U . . .
C13 C 0.2829(8) 0.5092(3) 0.1358(3) 0.0879(19) Uani 1 1 d . . . . .
H13 H 0.320692 0.554111 0.144034 0.105 Uiso 1 1 calc R U . . .
C14 C 0.3357(6) 0.4723(3) 0.0967(2) 0.0795(16) Uani 1 1 d . . . . .
H14 H 0.410198 0.492076 0.079192 0.095 Uiso 1 1 calc R U . . .
C15 C 0.2771(5) 0.4065(3) 0.08427(17) 0.0605(11) Uani 1 1 d . . . . .
H15 H 0.311865 0.381857 0.058248 0.073 Uiso 1 1 calc R U . . .
C16 C -0.0215(4) 0.3086(3) 0.05774(14) 0.0543(10) Uani 1 1 d . . . . .
C17 C -0.0056(5) 0.3479(3) 0.01665(15) 0.0615(11) Uani 1 1 d . . . . .
H17 H 0.082320 0.372188 0.012184 0.074 Uiso 1 1 calc R U . . .
C18 C -0.1192(6) 0.3518(3) -0.01809(16) 0.0725(14) Uani 1 1 d . . . . .
H18 H -0.106732 0.378395 -0.045638 0.087 Uiso 1 1 calc R U . . .
C19 C -0.2499(6) 0.3166(4) -0.01195(19) 0.0870(19) Uani 1 1 d . . . . .
H19 H -0.325498 0.318500 -0.035408 0.104 Uiso 1 1 calc R U . . .
C20 C -0.2676(6) 0.2787(5) 0.0289(2) 0.092(2) Uani 1 1 d . . . . .
H20 H -0.356631 0.255456 0.033580 0.111 Uiso 1 1 calc R U . . .
C21 C -0.1539(5) 0.2745(4) 0.06340(17) 0.0746(15) Uani 1 1 d . . . . .
H21 H -0.167397 0.248104 0.090954 0.089 Uiso 1 1 calc R U . . .
C22 C 0.3399(4) 0.2851(2) 0.19981(13) 0.0478(9) Uani 1 1 d . . . . .
C23 C 0.4647(4) 0.3312(2) 0.18945(13) 0.0480(9) Uani 1 1 d . . . . .
C24 C 0.5524(4) 0.3410(3) 0.15088(14) 0.0543(10) Uani 1 1 d . . . . .
H24 H 0.538711 0.312943 0.123653 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6629(5) 0.3941(3) 0.15358(16) 0.0627(11) Uani 1 1 d . . . . .
H25 H 0.720511 0.401733 0.127455 0.075 Uiso 1 1 calc R U . . .
C26 C 0.6876(5) 0.4350(3) 0.19381(17) 0.0619(11) Uani 1 1 d . . . . .
H26 H 0.761669 0.469510 0.194481 0.074 Uiso 1 1 calc R U . . .
C27 C 0.6023(5) 0.4254(3) 0.23409(17) 0.0596(11) Uani 1 1 d . . . . .
C28 C 0.6182(7) 0.4630(3) 0.2777(2) 0.0742(14) Uani 1 1 d . . . . .
H28 H 0.692209 0.497219 0.282177 0.089 Uiso 1 1 calc R U . . .
C29 C 0.5231(7) 0.4486(3) 0.31365(19) 0.0798(16) Uani 1 1 d . . . . .
H29 H 0.534813 0.473961 0.342091 0.096 Uiso 1 1 calc R U . . .
C30 C 0.4096(6) 0.3976(3) 0.30926(16) 0.0725(14) Uani 1 1 d . . . . .
H30 H 0.346529 0.389784 0.333990 0.087 Uiso 1 1 calc R U . . .
C31 C 0.3941(5) 0.3594(3) 0.26743(14) 0.0577(11) Uani 1 1 d . . . . .
C32 C 0.2977(4) 0.3026(3) 0.24963(13) 0.0527(10) Uani 1 1 d . . . . .
C33 C 0.4920(5) 0.3743(2) 0.23050(14) 0.0511(9) Uani 1 1 d . . . . .
C34 C 0.1401(4) 0.2853(3) 0.31358(13) 0.0575(11) Uani 1 1 d . . . . .
C35 C 0.0548(5) 0.3467(3) 0.31777(16) 0.0678(14) Uani 1 1 d . . . . .
C36 C 0.0028(5) 0.3633(3) 0.36312(16) 0.0715(14) Uani 1 1 d . . . . .
H36 H -0.054594 0.404125 0.366547 0.086 Uiso 1 1 calc R U . . .
C37 C 0.0340(5) 0.3211(3) 0.40231(15) 0.0619(12) Uani 1 1 d . . . . .
C38 C 0.1198(5) 0.2597(3) 0.39648(13) 0.0560(11) Uani 1 1 d . . . . .
H38 H 0.141307 0.230373 0.422668 0.067 Uiso 1 1 calc R U . . .
C39 C 0.1738(4) 0.2412(3) 0.35227(13) 0.0505(9) Uani 1 1 d . . . . .
C40 C 0.0150(7) 0.3952(4) 0.27661(19) 0.0865(18) Uani 1 1 d . . . . .
H40A H 0.102706 0.417615 0.265751 0.130 Uiso 1 1 calc R U . . .
H40B H -0.052418 0.431334 0.286619 0.130 Uiso 1 1 calc R U . . .
H40C H -0.030917 0.367743 0.251124 0.130 Uiso 1 1 calc R U . . .
C41 C -0.0249(7) 0.3406(4) 0.45013(17) 0.0858(18) Uani 1 1 d . . . . .
H41A H 0.001059 0.389290 0.457762 0.129 Uiso 1 1 calc R U . . .
H41B H 0.017178 0.309311 0.474194 0.129 Uiso 1 1 calc R U . . .
H41C H -0.130497 0.335730 0.448805 0.129 Uiso 1 1 calc R U . . .
C42 C 0.2728(4) 0.1752(3) 0.34668(14) 0.0520(9) Uani 1 1 d . . . . .
H42 H 0.234554 0.150445 0.317923 0.062 Uiso 1 1 calc R U . . .
C43 C 0.4310(5) 0.1961(3) 0.33706(14) 0.0528(10) Uani 1 1 d . . . . .
C44 C 0.5067(5) 0.2476(3) 0.36312(18) 0.0642(12) Uani 1 1 d . . . . .
H44 H 0.458473 0.272562 0.386536 0.077 Uiso 1 1 calc R U . . .
C45 C 0.6535(6) 0.2635(4) 0.3553(2) 0.0765(14) Uani 1 1 d . . . . .
H45 H 0.703215 0.298148 0.373590 0.092 Uiso 1 1 calc R U . . .
C46 C 0.7253(6) 0.2268(4) 0.3199(2) 0.0836(18) Uani 1 1 d . . . . .
H46 H 0.823773 0.236550 0.314411 0.100 Uiso 1 1 calc R U . . .
C47 C 0.6495(6) 0.1762(4) 0.29319(19) 0.0770(16) Uani 1 1 d . . . . .
H47 H 0.696576 0.152599 0.268932 0.092 Uiso 1 1 calc R U . . .
C48 C 0.5046(5) 0.1597(3) 0.30173(15) 0.0610(11) Uani 1 1 d . . . . .
H48 H 0.455771 0.124241 0.283895 0.073 Uiso 1 1 calc R U . . .
C49 C 0.2620(5) 0.1216(2) 0.38735(14) 0.0513(9) Uani 1 1 d . . . . .
C50 C 0.3704(5) 0.1168(3) 0.42363(15) 0.0598(11) Uani 1 1 d . . . . .
H50 H 0.451744 0.147171 0.423686 0.072 Uiso 1 1 calc R U . . .
C51 C 0.3581(6) 0.0665(3) 0.46014(17) 0.0666(12) Uani 1 1 d . . . . .
H51 H 0.430877 0.063857 0.484486 0.080 Uiso 1 1 calc R U . . .
C52 C 0.2401(7) 0.0212(3) 0.46025(18) 0.0722(14) Uani 1 1 d . . . . .
H52 H 0.232917 -0.012515 0.484399 0.087 Uiso 1 1 calc R U . . .
C53 C 0.1321(7) 0.0257(3) 0.42465(19) 0.0716(13) Uani 1 1 d . . . . .
H53 H 0.050730 -0.004677 0.424764 0.086 Uiso 1 1 calc R U . . .
C54 C 0.1445(6) 0.0758(3) 0.38826(16) 0.0646(12) Uani 1 1 d . . . . .
H54 H 0.071235 0.078171 0.364053 0.078 Uiso 1 1 calc R U . . .
Fe1A Fe 0.0836(5) 0.2036(3) 0.22099(14) 0.0556(9) Uani 0.416(5) 1 d D U P A 2
Cl3A Cl 0.0337(3) 0.10219(15) 0.26594(9) 0.0512(9) Uani 0.416(5) 1 d D U P A 2
Cl2A Cl 0.1007(15) 0.0966(6) 0.1842(4) 0.223(4) Uani 0.416(5) 1 d D U P A 2
Cl1A Cl -0.1243(12) 0.2508(6) 0.1951(5) 0.069(2) Uani 0.416(5) 1 d D U P A 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'
Cl Cl 0.3639 0.7018 '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 107.0(3) . . ?
Cl1 Fe1 N2 93.7(3) . . ?
Cl2 Fe1 N2 156.9(2) . . ?
Cl3 Fe1 Cl1 122.9(3) . . ?
Cl3 Fe1 Cl2 73.77(18) . . ?
Cl3 Fe1 N1 125.1(2) . . ?
Cl3 Fe1 N2 103.86(17) . . ?
N1 Fe1 Cl1 112.0(4) . . ?
N1 Fe1 Cl2 90.49(15) . . ?
N1 Fe1 N2 71.84(15) . . ?
C1 N1 Fe1 120.2(3) . . ?
C1 N1 Fe1A 133.0(3) . . ?
C22 N1 Fe1 120.3(3) . . ?
C22 N1 C1 119.3(3) . . ?
C22 N1 Fe1A 107.7(3) . . ?
C32 N2 Fe1 111.8(3) . . ?
C32 N2 C34 118.9(4) . . ?
C32 N2 Fe1A 115.0(3) . . ?
C34 N2 Fe1 128.8(3) . . ?
C34 N2 Fe1A 124.8(3) . . ?
C2 C1 N1 118.1(4) . . ?
C2 C1 C6 122.8(4) . . ?
C6 C1 N1 119.0(4) . . ?
C1 C2 C3 117.6(4) . . ?
C1 C2 C7 121.6(4) . . ?
C3 C2 C7 120.8(5) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.9(5) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C8 121.1(5) . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 C8 120.6(5) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(4) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C9 120.1(3) . . ?
C5 C6 C1 116.9(4) . . ?
C5 C6 C9 122.9(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9 105.7 . . ?
C6 C9 C10 110.9(3) . . ?
C6 C9 C16 115.5(3) . . ?
C10 C9 H9 105.7 . . ?
C16 C9 H9 105.7 . . ?
C16 C9 C10 112.5(4) . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 C15 119.3(4) . . ?
C15 C10 C9 120.7(4) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(5) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C9 123.0(4) . . ?
C21 C16 C9 119.2(4) . . ?
C21 C16 C17 117.8(4) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(5) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 121.3(5) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
N1 C22 C23 134.7(4) . . ?
N1 C22 C32 118.4(4) . . ?
C23 C22 C32 106.8(4) . . ?
C24 C23 C22 135.3(4) . . ?
C24 C23 C33 118.4(4) . . ?
C33 C23 C22 106.3(3) . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 126.4(5) . . ?
C33 C27 C26 116.7(4) . . ?
C33 C27 C28 116.9(5) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 118.4 . . ?
C28 C29 C30 123.1(5) . . ?
C30 C29 H29 118.4 . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118.3(5) . . ?
C31 C30 H30 120.9 . . ?
C30 C31 C32 135.3(5) . . ?
C30 C31 C33 118.5(5) . . ?
C33 C31 C32 106.1(4) . . ?
N2 C32 C22 117.5(4) . . ?
N2 C32 C31 134.7(4) . . ?
C31 C32 C22 107.8(3) . . ?
C23 C33 C31 112.9(4) . . ?
C27 C33 C23 123.4(4) . . ?
C27 C33 C31 123.7(4) . . ?
C35 C34 N2 118.4(4) . . ?
C39 C34 N2 119.7(4) . . ?
C39 C34 C35 121.8(4) . . ?
C34 C35 C36 117.8(4) . . ?
C34 C35 C40 123.3(4) . . ?
C36 C35 C40 118.9(5) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.1(5) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 118.2(4) . . ?
C36 C37 C41 120.4(5) . . ?
C38 C37 C41 121.4(4) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(4) . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C38 118.4(4) . . ?
C34 C39 C42 120.4(4) . . ?
C38 C39 C42 121.2(4) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42 106.0 . . ?
C43 C42 C39 111.8(4) . . ?
C43 C42 H42 106.0 . . ?
C43 C42 C49 113.2(3) . . ?
C49 C42 C39 113.1(3) . . ?
C49 C42 H42 106.0 . . ?
C44 C43 C42 122.5(4) . . ?
C44 C43 C48 118.5(4) . . ?
C48 C43 C42 119.0(4) . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C45 121.6(5) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.3(6) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(5) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.0(5) . . ?
C48 C47 H47 119.5 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.2(5) . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C42 121.8(4) . . ?
C54 C49 C42 120.0(4) . . ?
C54 C49 C50 118.2(4) . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(5) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.4(5) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.7(5) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(5) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 C53 121.5(5) . . ?
C49 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
N1 Fe1A Cl3A 136.2(2) . . ?
N1 Fe1A Cl2A 86.4(3) . . ?
N2 Fe1A N1 80.9(2) . . ?
N2 Fe1A Cl3A 103.4(2) . . ?
N2 Fe1A Cl2A 141.8(4) . . ?
N2 Fe1A Cl1A 111.9(4) . . ?
Cl2A Fe1A Cl3A 63.1(3) . . ?
Cl1A Fe1A N1 109.5(5) . . ?
Cl1A Fe1A Cl3A 108.9(4) . . ?
Cl1A Fe1A Cl2A 106.4(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 Cl1 2.202(6) . ?
Fe1 Cl2 2.261(4) . ?
Fe1 Cl3 1.969(4) . ?
Fe1 N1 2.179(4) . ?
Fe1 N2 2.427(5) . ?
N1 C1 1.447(5) . ?
N1 C22 1.280(6) . ?
N1 Fe1A 2.200(5) . ?
N2 C32 1.293(6) . ?
N2 C34 1.451(5) . ?
N2 Fe1A 1.966(6) . ?
C1 C2 1.388(7) . ?
C1 C6 1.401(6) . ?
C2 C3 1.395(6) . ?
C2 C7 1.494(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(8) . ?
C4 C5 1.380(8) . ?
C4 C8 1.499(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(6) . ?
C6 C9 1.520(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9800 . ?
C9 C10 1.535(6) . ?
C9 C16 1.527(5) . ?
C10 C11 1.376(6) . ?
C10 C15 1.394(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.356(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.399(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(6) . ?
C16 C21 1.373(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.362(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.459(6) . ?
C22 C32 1.502(5) . ?
C23 C24 1.383(5) . ?
C23 C33 1.419(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.410(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.409(7) . ?
C27 C28 1.413(7) . ?
C27 C33 1.382(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.403(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(7) . ?
C31 C32 1.449(7) . ?
C31 C33 1.422(6) . ?
C34 C35 1.390(7) . ?
C34 C39 1.387(6) . ?
C35 C36 1.412(6) . ?
C35 C40 1.500(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.372(7) . ?
C37 C38 1.400(7) . ?
C37 C41 1.511(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.398(5) . ?
C39 C42 1.536(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9800 . ?
C42 C43 1.522(6) . ?
C42 C49 1.524(6) . ?
C43 C44 1.374(7) . ?
C43 C48 1.396(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.392(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.372(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.381(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(6) . ?
C49 C54 1.366(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.399(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.362(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.370(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.394(7) . ?
C54 H54 0.9300 . ?
Fe1A Cl3A 2.331(5) . ?
Fe1A Cl2A 2.258(11) . ?
Fe1A Cl1A 2.175(8) . ?
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 N1 C1 C2 -96.1(4) . . . . ?
Fe1 N1 C1 C6 80.7(4) . . . . ?
Fe1 N1 C22 C23 -179.5(4) . . . . ?
Fe1 N1 C22 C32 -3.2(5) . . . . ?
Fe1 N2 C32 C22 -3.3(5) . . . . ?
Fe1 N2 C32 C31 176.9(4) . . . . ?
Fe1 N2 C34 C35 -95.9(5) . . . . ?
Fe1 N2 C34 C39 82.2(5) . . . . ?
N1 C1 C2 C3 176.1(4) . . . . ?
N1 C1 C2 C7 -3.7(6) . . . . ?
N1 C1 C6 C5 -177.5(4) . . . . ?
N1 C1 C6 C9 5.5(6) . . . . ?
N1 C22 C23 C24 -3.6(9) . . . . ?
N1 C22 C23 C33 175.3(5) . . . . ?
N1 C22 C32 N2 4.5(6) . . . . ?
N1 C22 C32 C31 -175.6(4) . . . . ?
N2 C34 C35 C36 178.2(5) . . . . ?
N2 C34 C35 C40 -1.3(8) . . . . ?
N2 C34 C39 C38 -178.1(4) . . . . ?
N2 C34 C39 C42 4.0(6) . . . . ?
C1 N1 C22 C23 4.9(7) . . . . ?
C1 N1 C22 C32 -178.9(4) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C1 C6 C9 C10 74.0(5) . . . . ?
C1 C6 C9 C16 -156.5(4) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
C2 C1 C6 C9 -177.8(4) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C2 C3 C4 C8 179.4(6) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C4 C5 C6 C1 1.3(7) . . . . ?
C4 C5 C6 C9 178.3(4) . . . . ?
C5 C6 C9 C10 -102.9(4) . . . . ?
C5 C6 C9 C16 26.6(6) . . . . ?
C6 C1 C2 C3 -0.7(6) . . . . ?
C6 C1 C2 C7 179.5(4) . . . . ?
C6 C9 C10 C11 -131.7(4) . . . . ?
C6 C9 C10 C15 48.0(5) . . . . ?
C6 C9 C16 C17 -82.1(6) . . . . ?
C6 C9 C16 C21 99.9(5) . . . . ?
C7 C2 C3 C4 -178.6(5) . . . . ?
C8 C4 C5 C6 179.1(6) . . . . ?
C9 C10 C11 C12 179.3(4) . . . . ?
C9 C10 C15 C14 -180.0(4) . . . . ?
C9 C16 C17 C18 -179.1(5) . . . . ?
C9 C16 C21 C20 178.8(6) . . . . ?
C10 C9 C16 C17 46.6(6) . . . . ?
C10 C9 C16 C21 -131.4(5) . . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
C11 C10 C15 C14 -0.3(7) . . . . ?
C11 C12 C13 C14 -2.0(8) . . . . ?
C12 C13 C14 C15 1.3(8) . . . . ?
C13 C14 C15 C10 -0.1(8) . . . . ?
C15 C10 C11 C12 -0.4(6) . . . . ?
C16 C9 C10 C11 97.2(4) . . . . ?
C16 C9 C10 C15 -83.1(5) . . . . ?
C16 C17 C18 C19 0.2(9) . . . . ?
C17 C16 C21 C20 0.7(9) . . . . ?
C17 C18 C19 C20 1.0(10) . . . . ?
C18 C19 C20 C21 -1.3(11) . . . . ?
C19 C20 C21 C16 0.5(11) . . . . ?
C21 C16 C17 C18 -1.0(8) . . . . ?
C22 N1 C1 C2 79.5(5) . . . . ?
C22 N1 C1 C6 -103.6(5) . . . . ?
C22 C23 C24 C25 177.6(5) . . . . ?
C22 C23 C33 C27 -179.5(4) . . . . ?
C22 C23 C33 C31 0.4(5) . . . . ?
C23 C22 C32 N2 -178.3(4) . . . . ?
C23 C22 C32 C31 1.6(4) . . . . ?
C23 C24 C25 C26 1.6(7) . . . . ?
C24 C23 C33 C27 -0.3(6) . . . . ?
C24 C23 C33 C31 179.6(4) . . . . ?
C24 C25 C26 C27 -0.3(7) . . . . ?
C25 C26 C27 C28 178.9(5) . . . . ?
C25 C26 C27 C33 -1.2(7) . . . . ?
C26 C27 C28 C29 178.4(5) . . . . ?
C26 C27 C33 C23 1.6(6) . . . . ?
C26 C27 C33 C31 -178.4(4) . . . . ?
C27 C28 C29 C30 0.2(8) . . . . ?
C28 C27 C33 C23 -178.6(4) . . . . ?
C28 C27 C33 C31 1.5(6) . . . . ?
C28 C29 C30 C31 1.0(8) . . . . ?
C29 C30 C31 C32 177.9(5) . . . . ?
C29 C30 C31 C33 -1.0(7) . . . . ?
C30 C31 C32 N2 -0.5(9) . . . . ?
C30 C31 C32 C22 179.7(5) . . . . ?
C30 C31 C33 C23 179.8(4) . . . . ?
C30 C31 C33 C27 -0.3(7) . . . . ?
C32 N2 C34 C35 75.0(6) . . . . ?
C32 N2 C34 C39 -106.9(5) . . . . ?
C32 C22 C23 C24 179.8(5) . . . . ?
C32 C22 C23 C33 -1.2(4) . . . . ?
C32 C31 C33 C23 0.6(5) . . . . ?
C32 C31 C33 C27 -179.5(4) . . . . ?
C33 C23 C24 C25 -1.3(6) . . . . ?
C33 C27 C28 C29 -1.5(7) . . . . ?
C33 C31 C32 N2 178.5(5) . . . . ?
C33 C31 C32 C22 -1.3(4) . . . . ?
C34 N2 C32 C22 -175.6(3) . . . . ?
C34 N2 C32 C31 4.6(7) . . . . ?
C34 C35 C36 C37 0.1(9) . . . . ?
C34 C39 C42 C43 67.8(5) . . . . ?
C34 C39 C42 C49 -163.0(4) . . . . ?
C35 C34 C39 C38 0.0(7) . . . . ?
C35 C34 C39 C42 -177.9(4) . . . . ?
C35 C36 C37 C38 -0.4(8) . . . . ?
C35 C36 C37 C41 -179.6(6) . . . . ?
C36 C37 C38 C39 0.4(8) . . . . ?
C37 C38 C39 C34 -0.3(7) . . . . ?
C37 C38 C39 C42 177.6(4) . . . . ?
C38 C39 C42 C43 -110.0(4) . . . . ?
C38 C39 C42 C49 19.1(6) . . . . ?
C39 C34 C35 C36 0.1(8) . . . . ?
C39 C34 C35 C40 -179.4(5) . . . . ?
C39 C42 C43 C44 46.8(5) . . . . ?
C39 C42 C43 C48 -135.8(4) . . . . ?
C39 C42 C49 C50 -102.4(5) . . . . ?
C39 C42 C49 C54 78.8(5) . . . . ?
C40 C35 C36 C37 179.6(6) . . . . ?
C41 C37 C38 C39 179.6(5) . . . . ?
C42 C43 C44 C45 176.8(5) . . . . ?
C42 C43 C48 C47 -178.2(4) . . . . ?
C42 C49 C50 C51 -179.2(4) . . . . ?
C42 C49 C54 C53 179.3(4) . . . . ?
C43 C42 C49 C50 26.0(6) . . . . ?
C43 C42 C49 C54 -152.8(4) . . . . ?
C43 C44 C45 C46 0.8(8) . . . . ?
C44 C43 C48 C47 -0.7(7) . . . . ?
C44 C45 C46 C47 0.4(9) . . . . ?
C45 C46 C47 C48 -1.8(9) . . . . ?
C46 C47 C48 C43 1.9(8) . . . . ?
C48 C43 C44 C45 -0.6(7) . . . . ?
C49 C42 C43 C44 -82.3(5) . . . . ?
C49 C42 C43 C48 95.1(5) . . . . ?
C49 C50 C51 C52 0.6(7) . . . . ?
C50 C49 C54 C53 0.5(7) . . . . ?
C50 C51 C52 C53 -0.7(8) . . . . ?
C51 C52 C53 C54 0.8(8) . . . . ?
C52 C53 C54 C49 -0.6(8) . . . . ?
C54 C49 C50 C51 -0.4(7) . . . . ?
Fe1A N1 C1 C2 -100.4(5) . . . . ?
Fe1A N1 C1 C6 76.4(5) . . . . ?
Fe1A N1 C22 C23 -175.2(4) . . . . ?
Fe1A N1 C22 C32 1.1(5) . . . . ?
Fe1A N2 C32 C22 -8.2(5) . . . . ?
Fe1A N2 C32 C31 172.1(4) . . . . ?
Fe1A N2 C34 C35 -91.2(6) . . . . ?
Fe1A N2 C34 C39 86.9(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.859 0.000 0.000 326.8 42.3 '1 CH2Cl2'
2 -0.391 0.500 0.500 326.8 42.3 '1 CH2Cl2'
