#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:11:28 +0200 (mar 06 de oct de 2020) $
#$Revision: 257765 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/95/7059516.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_7059516
loop_
_publ_author_name
'Lin, Wenhua'
'Zhang, Liping'
'Suo, Hongyi'
'Vignesh, Arumugam'
'Yousuf, Nighat'
'Hao, Xiang'
'Sun, Wen-Hua'
_publ_section_title
;
 Synthesis of characteristic polyisoprenes using rationally designed
 iminopyridyl metal (Fe and Co) precatalysts: investigation of
 co-catalysts and steric influence on their catalytic activity
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8076
_journal_page_last               8084
_journal_paper_doi               10.1039/D0NJ00942C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C50 H44 Cl Fe N4, Cl4 Fe'
_chemical_formula_sum            'C50 H44 Cl5 Fe2 N4'
_chemical_formula_weight         989.84
_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             2020-04-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-06 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.766(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3261(6)
_cell_length_b                   11.7076(3)
_cell_length_c                   28.3441(10)
_cell_measurement_reflns_used    9425
_cell_measurement_temperature    170.00(12)
_cell_measurement_theta_max      72.4930
_cell_measurement_theta_min      2.6720
_cell_volume                     5505.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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      170.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  87.00   0.50    1.80    --   46.95  40.00  66.00   62
  2  ω     91.00 124.00   0.50    7.00    --  103.25  40.00  66.00   66
  3  ω     93.00 169.00   0.50    7.00    --  103.25  45.00  90.00  152
  4  ω     98.00 141.00   0.50    7.00    --  103.25  45.00 150.00   86
  5  ω     87.00 115.00   0.50    7.00    --  103.25 -45.00  60.00   56
  6  ω     50.00 117.00   0.50    7.00    --  103.25 -15.00  90.00  134
  7  ω     53.00 104.00   0.50    7.00    --  103.25 -94.00 120.00  102
  8  ω     44.00  82.00   0.50    7.00    --  103.25 -45.00  60.00   76
  9  ω     31.00 115.00   0.50    7.00    --  103.25 -40.00 -87.00  168
 10  ω     17.00  86.00   0.50    1.80    --   46.95-125.00-180.00  138
 11  ω    -10.00  39.00   0.50    1.80    --   46.95 -40.00 -87.00   98
 12  ω    -58.00  23.00   0.50    1.80    --  -46.95  40.00  66.00  162
 13  ω    -60.00 -35.00   0.50    7.00    --  -99.00  40.00  66.00   50
 14  ω   -116.00 -34.00   0.50    1.80    --  -46.95 -40.00 -87.00  164
 15  ω    -64.00 -37.00   0.50    7.00    --  -99.00  45.00 -90.00   54
 16  ω    -93.00 -67.00   0.50    7.00    --  -99.00  45.00 -90.00   52
 17  ω   -111.00 -66.00   0.50    7.00    --  -99.00  30.00-120.00   90
 18  ω   -118.00 -89.00   0.50    7.00    --  -99.00 -15.00-180.00   58
 19  ω   -146.00-103.00   0.50    7.00    --  -99.00 -40.00 -87.00   86
 20  ω   -167.00-120.00   0.50    7.00    --  -99.00 -15.00-180.00   94
;
_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      0.0527099000
_diffrn_orient_matrix_UB_12      -0.0647056000
_diffrn_orient_matrix_UB_13      0.0451463000
_diffrn_orient_matrix_UB_21      0.0731672000
_diffrn_orient_matrix_UB_22      0.0119330000
_diffrn_orient_matrix_UB_23      -0.0202177000
_diffrn_orient_matrix_UB_31      0.0223159000
_diffrn_orient_matrix_UB_32      0.1139511000
_diffrn_orient_matrix_UB_33      0.0278087000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35721
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.537
_diffrn_reflns_theta_min         2.664
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       needle
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.033
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3074
_refine_ls_wR_factor_ref         0.3179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7953
_reflns_number_total             10867
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00942c2.cif
_cod_data_source_block           Fe3
_cod_depositor_comments
;Adding full bibliography for 7059515--7059517.cif.

 Adding full bibliography for 7059515--7059517.cif.
;
_cod_database_code               7059516
_shelx_shelxl_version_number     2018/3
_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 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.a Ternary CH refined with riding coordinates:
 C18(H18), C43(H43)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C35(H35), C36(H36), C37(H37), C38(H38),
 C40(H40), C41(H41), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), 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 2.517
_oxdiff_exptl_absorpt_empirical_full_min 0.491
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 0.76694(5) 1.04211(7) 0.68703(4) 0.0466(3) Uani 1 1 d . . . . .
Cl1 Cl 0.86012(12) 1.13322(19) 0.66074(8) 0.0820(6) Uani 1 1 d . . . . .
N1 N 0.6927(3) 0.9749(4) 0.61924(19) 0.0488(11) Uani 1 1 d . . . . .
N2 N 0.7597(3) 0.8613(4) 0.70147(19) 0.0510(11) Uani 1 1 d . . . . .
N3 N 0.8088(3) 1.0758(4) 0.76455(19) 0.0476(11) Uani 1 1 d . . . . .
N4 N 0.6645(3) 1.1131(4) 0.70440(19) 0.0480(11) Uani 1 1 d . . . . .
C1 C 0.6615(4) 1.0316(6) 0.5777(2) 0.0596(16) Uani 1 1 d . . . . .
H1 H 0.675965 1.107772 0.576210 0.071 Uiso 1 1 calc R . . . .
C2 C 0.6087(5) 0.9837(7) 0.5364(3) 0.072(2) Uani 1 1 d . . . . .
H2 H 0.588637 1.026152 0.507784 0.086 Uiso 1 1 calc R . . . .
C3 C 0.5862(5) 0.8704(7) 0.5388(3) 0.079(2) Uani 1 1 d . . . . .
H3 H 0.550460 0.836030 0.511568 0.095 Uiso 1 1 calc R . . . .
C4 C 0.6171(5) 0.8097(6) 0.5813(3) 0.0673(18) Uani 1 1 d . . . . .
H4 H 0.601635 0.734358 0.583774 0.081 Uiso 1 1 calc R . . . .
C5 C 0.6721(4) 0.8631(5) 0.6209(2) 0.0520(14) Uani 1 1 d . . . . .
C6 C 0.7134(4) 0.8026(5) 0.6668(2) 0.0528(14) Uani 1 1 d . . . . .
C7 C 0.6962(5) 0.6783(6) 0.6710(3) 0.0695(19) Uani 1 1 d . . . . .
H7A H 0.728170 0.633977 0.655221 0.104 Uiso 1 1 calc GR . . . .
H7B H 0.640058 0.663821 0.655415 0.104 Uiso 1 1 calc GR . . . .
H7C H 0.709239 0.657426 0.705198 0.104 Uiso 1 1 calc GR . . . .
C8 C 0.8121(4) 0.8116(5) 0.7458(2) 0.0524(14) Uani 1 1 d . . . . .
C9 C 0.7802(4) 0.8003(5) 0.7870(3) 0.0574(15) Uani 1 1 d . . . . .
C10 C 0.7004(4) 0.8229(6) 0.7848(3) 0.0638(17) Uani 1 1 d . . . . .
H10 H 0.664412 0.844133 0.754853 0.077 Uiso 1 1 calc R . . . .
C11 C 0.6730(6) 0.8146(8) 0.8265(4) 0.083(2) Uani 1 1 d . . . . .
H11 H 0.619149 0.828960 0.823991 0.100 Uiso 1 1 calc R . . . .
C12 C 0.7259(7) 0.7850(8) 0.8712(4) 0.090(3) Uani 1 1 d . . . . .
H12 H 0.708354 0.782432 0.899209 0.107 Uiso 1 1 calc R . . . .
C13 C 0.8021(7) 0.7602(9) 0.8743(3) 0.089(3) Uani 1 1 d . . . . .
H13 H 0.835863 0.738991 0.904980 0.107 Uiso 1 1 calc R . . . .
C14 C 0.8361(5) 0.7639(7) 0.8330(3) 0.075(2) Uani 1 1 d . . . . .
C15 C 0.9147(5) 0.7422(8) 0.8348(3) 0.081(2) Uani 1 1 d . . . . .
H15 H 0.950747 0.719305 0.864472 0.097 Uiso 1 1 calc R . . . .
C16 C 0.9406(5) 0.7531(7) 0.7950(3) 0.081(2) Uani 1 1 d . . . . .
H16 H 0.994160 0.736211 0.797824 0.097 Uiso 1 1 calc R . . . .
C17 C 0.8900(4) 0.7891(6) 0.7487(3) 0.0604(16) Uani 1 1 d . . . . .
C18 C 0.9218(5) 0.8031(7) 0.7046(3) 0.0691(19) Uani 1 1 d . . . . .
H18 H 0.894315 0.869972 0.686517 0.083 Uiso 1 1 calc R . . . .
C19 C 1.0111(4) 0.8272(7) 0.7167(3) 0.077(2) Uani 1 1 d . . . . .
H19A H 1.025308 0.887006 0.740774 0.115 Uiso 1 1 calc GR . . . .
H19B H 1.023830 0.850483 0.687309 0.115 Uiso 1 1 calc GR . . . .
H19C H 1.040765 0.759289 0.729563 0.115 Uiso 1 1 calc GR . . . .
C20 C 0.8992(4) 0.7032(7) 0.6696(3) 0.0684(19) Uani 1 1 d . . . . .
C21 C 0.8740(6) 0.7222(11) 0.6194(3) 0.098(3) Uani 1 1 d . . . . .
H21 H 0.870732 0.796391 0.607242 0.117 Uiso 1 1 calc R . . . .
C22 C 0.8535(7) 0.6298(14) 0.5865(4) 0.116(4) Uani 1 1 d . . . . .
H22 H 0.835576 0.643608 0.552782 0.139 Uiso 1 1 calc R . . . .
C23 C 0.8591(6) 0.5249(12) 0.6026(4) 0.100(3) Uani 1 1 d . . . . .
H23 H 0.845745 0.465676 0.579859 0.120 Uiso 1 1 calc R . . . .
C24 C 0.8844(5) 0.4979(9) 0.6528(4) 0.090(3) Uani 1 1 d . . . . .
H24 H 0.889514 0.422622 0.663739 0.108 Uiso 1 1 calc R . . . .
C25 C 0.9020(5) 0.5912(7) 0.6860(3) 0.075(2) Uani 1 1 d . . . . .
H25 H 0.915760 0.576925 0.719661 0.090 Uiso 1 1 calc R . . . .
C26 C 0.8841(4) 1.0568(5) 0.7940(3) 0.0554(15) Uani 1 1 d . . . . .
H26 H 0.924169 1.037442 0.779579 0.066 Uiso 1 1 calc R . . . .
C27 C 0.9036(4) 1.0648(6) 0.8435(3) 0.0674(19) Uani 1 1 d . . . . .
H27 H 0.956027 1.050795 0.862811 0.081 Uiso 1 1 calc R . . . .
C28 C 0.8441(5) 1.0942(8) 0.8651(3) 0.076(2) Uani 1 1 d . . . . .
H28 H 0.856154 1.100564 0.899163 0.092 Uiso 1 1 calc R . . . .
C29 C 0.7668(5) 1.1140(6) 0.8356(3) 0.0653(17) Uani 1 1 d . . . . .
H29 H 0.726091 1.133185 0.849539 0.078 Uiso 1 1 calc R . . . .
C30 C 0.7509(4) 1.1052(5) 0.7861(2) 0.0493(13) Uani 1 1 d . . . . .
C31 C 0.6708(4) 1.1301(5) 0.7496(2) 0.0481(13) Uani 1 1 d . . . . .
C32 C 0.6058(4) 1.1758(6) 0.7691(3) 0.0623(16) Uani 1 1 d . . . . .
H32A H 0.623958 1.244959 0.787118 0.093 Uiso 1 1 calc GR . . . .
H32B H 0.592912 1.120394 0.790676 0.093 Uiso 1 1 calc GR . . . .
H32C H 0.558717 1.191461 0.742258 0.093 Uiso 1 1 calc GR . . . .
C33 C 0.5908(3) 1.1424(5) 0.6666(2) 0.0442(12) Uani 1 1 d . . . . .
C34 C 0.5289(3) 1.0598(5) 0.6534(2) 0.0490(13) Uani 1 1 d . . . . .
C35 C 0.5336(5) 0.9496(5) 0.6747(3) 0.0616(16) Uani 1 1 d . . . . .
H35 H 0.578760 0.930924 0.700500 0.074 Uiso 1 1 calc R . . . .
C36 C 0.4758(5) 0.8718(6) 0.6590(3) 0.074(2) Uani 1 1 d . . . . .
H36 H 0.482769 0.799338 0.673064 0.089 Uiso 1 1 calc R . . . .
C37 C 0.4038(6) 0.8968(7) 0.6213(3) 0.081(2) Uani 1 1 d . . . . .
H37 H 0.362620 0.843185 0.611649 0.098 Uiso 1 1 calc R . . . .
C38 C 0.3968(4) 1.0038(7) 0.5992(3) 0.0703(19) Uani 1 1 d . . . . .
H38 H 0.350817 1.020867 0.573693 0.084 Uiso 1 1 calc R . . . .
C39 C 0.4573(4) 1.0868(6) 0.6145(2) 0.0530(14) Uani 1 1 d . . . . .
C40 C 0.4537(4) 1.1952(6) 0.5920(2) 0.0589(16) Uani 1 1 d . . . . .
H40 H 0.407218 1.216668 0.567764 0.071 Uiso 1 1 calc R . . . .
C41 C 0.5164(4) 1.2678(5) 0.6050(2) 0.0536(14) Uani 1 1 d . . . . .
H41 H 0.512286 1.337260 0.588594 0.064 Uiso 1 1 calc R . . . .
C42 C 0.5870(4) 1.2437(5) 0.6419(2) 0.0512(14) Uani 1 1 d . . . . .
C43 C 0.6611(4) 1.3231(5) 0.6542(2) 0.0528(14) Uani 1 1 d . . . . .
H43 H 0.708339 1.274443 0.657412 0.063 Uiso 1 1 calc R . . . .
C44 C 0.6587(5) 1.4090(6) 0.6130(3) 0.0681(19) Uani 1 1 d . . . . .
H44A H 0.660383 1.368656 0.583795 0.102 Uiso 1 1 calc GR . . . .
H44B H 0.704353 1.459181 0.623149 0.102 Uiso 1 1 calc GR . . . .
H44C H 0.609960 1.452946 0.606143 0.102 Uiso 1 1 calc GR . . . .
C45 C 0.6742(4) 1.3840(5) 0.7032(2) 0.0519(14) Uani 1 1 d . . . . .
C46 C 0.6138(4) 1.4410(5) 0.7155(3) 0.0591(16) Uani 1 1 d . . . . .
H46 H 0.562116 1.440648 0.693633 0.071 Uiso 1 1 calc R . . . .
C47 C 0.6276(5) 1.4993(6) 0.7598(3) 0.0671(18) Uani 1 1 d . . . . .
H47 H 0.585437 1.534849 0.768266 0.081 Uiso 1 1 calc R . . . .
C48 C 0.7041(6) 1.5035(7) 0.7908(3) 0.075(2) Uani 1 1 d . . . . .
H48 H 0.714341 1.545405 0.819863 0.090 Uiso 1 1 calc R . . . .
C49 C 0.7669(5) 1.4467(7) 0.7799(3) 0.072(2) Uani 1 1 d . . . . .
H49 H 0.818322 1.448150 0.802033 0.086 Uiso 1 1 calc R . . . .
C50 C 0.7527(4) 1.3878(6) 0.7360(3) 0.0600(16) Uani 1 1 d . . . . .
H50 H 0.794797 1.350862 0.728037 0.072 Uiso 1 1 calc R . . . .
Fe2 Fe 0.36115(8) 0.57694(10) 0.54095(4) 0.0658(3) Uani 1 1 d . . . . .
Cl2 Cl 0.3651(4) 0.4239(2) 0.50066(11) 0.226(3) Uani 1 1 d . . . . .
Cl3 Cl 0.43179(17) 0.56258(18) 0.61856(7) 0.0921(7) Uani 1 1 d . . . . .
Cl4 Cl 0.3972(4) 0.7279(3) 0.50965(10) 0.179(2) Uani 1 1 d . . . . .
Cl5 Cl 0.2383(3) 0.6141(10) 0.53579(18) 0.341(6) Uani 1 1 d . . . . .
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
N1 Fe1 Cl1 100.47(15) . . ?
N1 Fe1 N2 75.93(19) . . ?
N1 Fe1 N3 158.55(19) . . ?
N1 Fe1 N4 91.49(19) . . ?
N2 Fe1 Cl1 128.01(16) . . ?
N3 Fe1 Cl1 100.97(14) . . ?
N3 Fe1 N2 90.41(19) . . ?
N4 Fe1 Cl1 128.14(15) . . ?
N4 Fe1 N2 103.84(19) . . ?
N4 Fe1 N3 75.58(19) . . ?
C1 N1 Fe1 127.0(4) . . ?
C1 N1 C5 117.9(5) . . ?
C5 N1 Fe1 114.9(4) . . ?
C6 N2 Fe1 116.0(4) . . ?
C6 N2 C8 123.5(5) . . ?
C8 N2 Fe1 120.1(4) . . ?
C26 N3 Fe1 125.9(5) . . ?
C26 N3 C30 118.0(6) . . ?
C30 N3 Fe1 115.6(4) . . ?
C31 N4 Fe1 117.2(4) . . ?
C31 N4 C33 120.5(5) . . ?
C33 N4 Fe1 122.3(4) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(7) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(7) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(7) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.0(6) . . ?
N1 C5 C6 115.3(5) . . ?
C4 C5 C6 122.7(6) . . ?
N2 C6 C5 117.3(5) . . ?
N2 C6 C7 123.9(6) . . ?
C5 C6 C7 118.7(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N2 116.9(6) . . ?
C17 C8 N2 119.8(6) . . ?
C17 C8 C9 123.0(6) . . ?
C8 C9 C14 116.5(7) . . ?
C10 C9 C8 123.9(7) . . ?
C10 C9 C14 119.6(7) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(8) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(9) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(9) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 117.8 . . ?
C12 C13 C14 124.3(9) . . ?
C14 C13 H13 117.8 . . ?
C9 C14 C13 114.4(8) . . ?
C15 C14 C9 119.1(8) . . ?
C15 C14 C13 126.3(8) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.5(8) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 118.5 . . ?
C15 C16 C17 122.9(8) . . ?
C17 C16 H16 118.5 . . ?
C8 C17 C16 116.9(7) . . ?
C8 C17 C18 121.5(6) . . ?
C16 C17 C18 121.6(7) . . ?
C17 C18 H18 106.3 . . ?
C19 C18 C17 115.2(7) . . ?
C19 C18 H18 106.3 . . ?
C20 C18 C17 111.8(6) . . ?
C20 C18 H18 106.3 . . ?
C20 C18 C19 110.3(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C18 119.8(8) . . ?
C21 C20 C25 117.8(9) . . ?
C25 C20 C18 122.4(7) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(11) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(11) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 118.7 . . ?
C22 C23 C24 122.7(11) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 121.8 . . ?
C23 C24 C25 116.5(10) . . ?
C25 C24 H24 121.8 . . ?
C20 C25 C24 121.8(9) . . ?
C20 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
N3 C26 H26 118.6 . . ?
N3 C26 C27 122.7(6) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(6) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(7) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(7) . . ?
C30 C29 H29 120.4 . . ?
N3 C30 C31 113.1(5) . . ?
C29 C30 N3 121.9(6) . . ?
C29 C30 C31 124.9(6) . . ?
N4 C31 C30 117.4(6) . . ?
N4 C31 C32 125.3(5) . . ?
C32 C31 C30 117.3(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N4 118.2(5) . . ?
C42 C33 N4 118.9(5) . . ?
C42 C33 C34 122.5(6) . . ?
C33 C34 C35 124.4(6) . . ?
C33 C34 C39 118.3(5) . . ?
C35 C34 C39 117.3(6) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 C34 122.4(7) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.5(8) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 121.0 . . ?
C38 C37 C36 117.9(7) . . ?
C38 C37 H37 121.0 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(7) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C34 119.1(6) . . ?
C38 C39 C40 123.4(6) . . ?
C40 C39 C34 117.4(6) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.1(6) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 118.5 . . ?
C40 C41 C42 123.0(6) . . ?
C42 C41 H41 118.5 . . ?
C33 C42 C41 117.5(6) . . ?
C33 C42 C43 119.5(6) . . ?
C41 C42 C43 122.9(6) . . ?
C42 C43 H43 106.8 . . ?
C44 C43 C42 112.7(6) . . ?
C44 C43 H43 106.8 . . ?
C45 C43 C42 112.6(5) . . ?
C45 C43 H43 106.8 . . ?
C45 C43 C44 110.7(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C43 122.6(6) . . ?
C46 C45 C50 118.7(6) . . ?
C50 C45 C43 118.6(6) . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.7(7) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.9(8) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.3(7) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(7) . . ?
C50 C49 H49 120.2 . . ?
C45 C50 H50 120.1 . . ?
C49 C50 C45 119.8(7) . . ?
C49 C50 H50 120.1 . . ?
Cl2 Fe2 Cl3 112.16(11) . . ?
Cl2 Fe2 Cl4 114.27(19) . . ?
Cl4 Fe2 Cl3 109.42(13) . . ?
Cl5 Fe2 Cl2 108.6(3) . . ?
Cl5 Fe2 Cl3 109.94(16) . . ?
Cl5 Fe2 Cl4 101.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.2347(19) . ?
Fe1 N1 2.131(5) . ?
Fe1 N2 2.167(5) . ?
Fe1 N3 2.143(5) . ?
Fe1 N4 2.142(5) . ?
N1 C1 1.325(8) . ?
N1 C5 1.361(8) . ?
N2 C6 1.275(8) . ?
N2 C8 1.443(8) . ?
N3 C26 1.348(8) . ?
N3 C30 1.362(8) . ?
N4 C31 1.269(8) . ?
N4 C33 1.452(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(9) . ?
C5 C6 1.475(9) . ?
C6 C7 1.497(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.434(9) . ?
C8 C17 1.354(9) . ?
C9 C10 1.392(10) . ?
C9 C14 1.448(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.328(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.456(13) . ?
C14 C15 1.371(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.336(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.416(11) . ?
C17 C18 1.513(11) . ?
C18 H18 0.9800 . ?
C18 C19 1.511(10) . ?
C18 C20 1.510(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.382(12) . ?
C20 C25 1.388(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.404(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.305(17) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.416(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.348(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.353(10) . ?
C30 C31 1.501(8) . ?
C31 C32 1.491(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.413(8) . ?
C33 C42 1.369(8) . ?
C34 C35 1.416(9) . ?
C34 C39 1.437(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.333(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.419(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.391(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.404(9) . ?
C39 C40 1.414(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.343(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.391(9) . ?
C42 C43 1.541(9) . ?
C43 H43 0.9800 . ?
C43 C44 1.534(9) . ?
C43 C45 1.518(9) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.368(9) . ?
C45 C50 1.410(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.364(11) . ?
C48 H48 0.9300 . ?
C48 C49 1.383(12) . ?
C49 H49 0.9300 . ?
C49 C50 1.383(10) . ?
C50 H50 0.9300 . ?
Fe2 Cl2 2.136(3) . ?
Fe2 Cl3 2.194(2) . ?
Fe2 Cl4 2.150(3) . ?
Fe2 Cl5 2.135(5) . ?
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 -174.6(6) . . . . ?
Fe1 N1 C5 C4 173.1(5) . . . . ?
Fe1 N1 C5 C6 -8.3(7) . . . . ?
Fe1 N2 C6 C5 1.7(7) . . . . ?
Fe1 N2 C6 C7 -175.7(5) . . . . ?
Fe1 N2 C8 C9 95.5(6) . . . . ?
Fe1 N2 C8 C17 -77.8(7) . . . . ?
Fe1 N3 C26 C27 -170.4(5) . . . . ?
Fe1 N3 C30 C29 171.1(5) . . . . ?
Fe1 N3 C30 C31 -11.0(6) . . . . ?
Fe1 N4 C31 C30 3.5(7) . . . . ?
Fe1 N4 C31 C32 -178.3(5) . . . . ?
Fe1 N4 C33 C34 92.8(6) . . . . ?
Fe1 N4 C33 C42 -80.7(6) . . . . ?
N1 C1 C2 C3 0.8(12) . . . . ?
N1 C5 C6 N2 4.4(9) . . . . ?
N1 C5 C6 C7 -178.0(6) . . . . ?
N2 C8 C9 C10 7.0(9) . . . . ?
N2 C8 C9 C14 -172.6(6) . . . . ?
N2 C8 C17 C16 172.8(6) . . . . ?
N2 C8 C17 C18 -6.5(10) . . . . ?
N3 C26 C27 C28 -0.3(11) . . . . ?
N3 C30 C31 N4 5.1(8) . . . . ?
N3 C30 C31 C32 -173.2(5) . . . . ?
N4 C33 C34 C35 0.2(9) . . . . ?
N4 C33 C34 C39 -177.2(5) . . . . ?
N4 C33 C42 C41 178.2(5) . . . . ?
N4 C33 C42 C43 0.8(9) . . . . ?
C1 N1 C5 C4 -3.0(9) . . . . ?
C1 N1 C5 C6 175.7(6) . . . . ?
C1 C2 C3 C4 -0.4(13) . . . . ?
C2 C3 C4 C5 -1.6(13) . . . . ?
C3 C4 C5 N1 3.4(11) . . . . ?
C3 C4 C5 C6 -175.2(7) . . . . ?
C4 C5 C6 N2 -176.9(6) . . . . ?
C4 C5 C6 C7 0.7(10) . . . . ?
C5 N1 C1 C2 0.8(10) . . . . ?
C6 N2 C8 C9 -91.7(7) . . . . ?
C6 N2 C8 C17 95.1(8) . . . . ?
C8 N2 C6 C5 -171.5(5) . . . . ?
C8 N2 C6 C7 11.1(10) . . . . ?
C8 C9 C10 C11 -177.6(7) . . . . ?
C8 C9 C14 C13 176.6(7) . . . . ?
C8 C9 C14 C15 -0.2(10) . . . . ?
C8 C17 C18 C19 153.8(7) . . . . ?
C8 C17 C18 C20 -79.2(8) . . . . ?
C9 C8 C17 C16 0.0(10) . . . . ?
C9 C8 C17 C18 -179.4(6) . . . . ?
C9 C10 C11 C12 1.0(12) . . . . ?
C9 C14 C15 C16 -0.5(13) . . . . ?
C10 C9 C14 C13 -3.0(10) . . . . ?
C10 C9 C14 C15 -179.8(7) . . . . ?
C10 C11 C12 C13 -2.6(14) . . . . ?
C11 C12 C13 C14 1.3(16) . . . . ?
C12 C13 C14 C9 1.5(13) . . . . ?
C12 C13 C14 C15 178.0(10) . . . . ?
C13 C14 C15 C16 -176.9(9) . . . . ?
C14 C9 C10 C11 1.9(11) . . . . ?
C14 C15 C16 C17 1.0(15) . . . . ?
C15 C16 C17 C8 -0.8(12) . . . . ?
C15 C16 C17 C18 178.6(8) . . . . ?
C16 C17 C18 C19 -25.5(10) . . . . ?
C16 C17 C18 C20 101.5(8) . . . . ?
C17 C8 C9 C10 -180.0(6) . . . . ?
C17 C8 C9 C14 0.5(9) . . . . ?
C17 C18 C20 C21 138.4(7) . . . . ?
C17 C18 C20 C25 -41.0(9) . . . . ?
C18 C20 C21 C22 179.5(9) . . . . ?
C18 C20 C25 C24 -176.9(7) . . . . ?
C19 C18 C20 C21 -92.0(9) . . . . ?
C19 C18 C20 C25 88.5(9) . . . . ?
C20 C21 C22 C23 -1.3(17) . . . . ?
C21 C20 C25 C24 3.7(11) . . . . ?
C21 C22 C23 C24 0.9(18) . . . . ?
C22 C23 C24 C25 1.7(14) . . . . ?
C23 C24 C25 C20 -4.0(12) . . . . ?
C25 C20 C21 C22 -1.0(13) . . . . ?
C26 N3 C30 C29 -0.9(9) . . . . ?
C26 N3 C30 C31 177.0(5) . . . . ?
C26 C27 C28 C29 0.3(12) . . . . ?
C27 C28 C29 C30 -0.6(12) . . . . ?
C28 C29 C30 N3 0.9(11) . . . . ?
C28 C29 C30 C31 -176.8(7) . . . . ?
C29 C30 C31 N4 -177.1(6) . . . . ?
C29 C30 C31 C32 4.6(9) . . . . ?
C30 N3 C26 C27 0.6(9) . . . . ?
C31 N4 C33 C34 -87.9(7) . . . . ?
C31 N4 C33 C42 98.6(7) . . . . ?
C33 N4 C31 C30 -175.8(5) . . . . ?
C33 N4 C31 C32 2.4(9) . . . . ?
C33 C34 C35 C36 -175.8(7) . . . . ?
C33 C34 C39 C38 177.0(6) . . . . ?
C33 C34 C39 C40 -0.1(9) . . . . ?
C33 C42 C43 C44 160.0(6) . . . . ?
C33 C42 C43 C45 -73.9(7) . . . . ?
C34 C33 C42 C41 5.0(9) . . . . ?
C34 C33 C42 C43 -172.5(5) . . . . ?
C34 C35 C36 C37 -3.0(12) . . . . ?
C34 C39 C40 C41 3.0(10) . . . . ?
C35 C34 C39 C38 -0.7(9) . . . . ?
C35 C34 C39 C40 -177.7(6) . . . . ?
C35 C36 C37 C38 3.1(12) . . . . ?
C36 C37 C38 C39 -2.1(12) . . . . ?
C37 C38 C39 C34 1.0(11) . . . . ?
C37 C38 C39 C40 177.8(7) . . . . ?
C38 C39 C40 C41 -173.9(7) . . . . ?
C39 C34 C35 C36 1.7(10) . . . . ?
C39 C40 C41 C42 -2.1(11) . . . . ?
C40 C41 C42 C33 -1.9(10) . . . . ?
C40 C41 C42 C43 175.4(6) . . . . ?
C41 C42 C43 C44 -17.2(9) . . . . ?
C41 C42 C43 C45 108.8(7) . . . . ?
C42 C33 C34 C35 173.5(6) . . . . ?
C42 C33 C34 C39 -4.0(9) . . . . ?
C42 C43 C45 C46 -49.6(8) . . . . ?
C42 C43 C45 C50 134.4(6) . . . . ?
C43 C45 C46 C47 -177.9(6) . . . . ?
C43 C45 C50 C49 177.4(6) . . . . ?
C44 C43 C45 C46 77.6(8) . . . . ?
C44 C43 C45 C50 -98.5(7) . . . . ?
C45 C46 C47 C48 2.7(11) . . . . ?
C46 C45 C50 C49 1.1(10) . . . . ?
C46 C47 C48 C49 -3.0(12) . . . . ?
C47 C48 C49 C50 2.4(12) . . . . ?
C48 C49 C50 C45 -1.4(11) . . . . ?
C50 C45 C46 C47 -1.8(10) . . . . ?
