#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106089.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_7106089
loop_
_publ_author_name
'Jiangang Yu'
'Wenjuan Zhang'
'Hao Liu'
'Xiang Hao'
'Wen-Hua Sun'
_publ_section_title
;
 Access to highly active and thermally stable iron procatalysts using
 bulky
 2-[1-(2,6-dibenzhydryl-4-methylphenylimino)ethyl]-6-[1-(arylimino)ethyl]pyridine
 ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              3257
_journal_paper_doi               10.1039/c0cc05373b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C50 H45 Cl2 Fe N3'
_chemical_formula_weight         814.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.61(3)
_cell_angle_beta                 77.34(3)
_cell_angle_gamma                72.54(3)
_cell_formula_units_Z            2
_cell_length_a                   9.851(2)
_cell_length_b                   11.505(2)
_cell_length_c                   20.416(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.04
_cell_volume                     2111.7(8)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26053
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.9615
_exptl_absorpt_correction_T_min  0.9073
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0720P)²+2.0869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                8408
_reflns_number_total             9299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC05373B.TXT
_cod_data_source_block           Fe1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2111.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106089
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0787
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.63303(4) 0.51564(4) 0.15473(2) 0.02180(13) Uani 1 1 d . . .
N1 N 0.5040(3) 0.4398(2) 0.25411(13) 0.0209(5) Uani 1 1 d . . .
Cl2 Cl 0.64636(10) 0.36301(8) 0.09491(4) 0.0339(2) Uani 1 1 d . . .
N2 N 0.4152(3) 0.5989(2) 0.14720(13) 0.0219(5) Uani 1 1 d . . .
Cl1 Cl 0.83650(9) 0.50969(10) 0.19133(5) 0.0390(2) Uani 1 1 d . . .
N3 N 0.6247(3) 0.6781(2) 0.06732(13) 0.0225(5) Uani 1 1 d . . .
C22 C 0.6672(3) 0.5845(3) 0.39175(16) 0.0252(6) Uani 1 1 d . . .
C14 C 0.5903(3) 0.2302(3) 0.31821(16) 0.0249(6) Uani 1 1 d . . .
C35 C 0.3667(3) 0.4696(3) 0.25573(16) 0.0221(6) Uani 1 1 d . . .
C37 C 0.1737(3) 0.5812(3) 0.18006(17) 0.0262(7) Uani 1 1 d . . .
H37A H 0.1031 0.5476 0.2124 0.031 Uiso 1 1 calc R . .
C7 C 0.5612(4) 0.1765(3) 0.26253(16) 0.0260(7) Uani 1 1 d . . .
H7A H 0.5708 0.2389 0.2191 0.031 Uiso 1 1 calc R . .
C40 C 0.3809(3) 0.6779(3) 0.08937(16) 0.0230(6) Uani 1 1 d . . .
C19 C 0.5638(3) 0.3578(3) 0.31254(15) 0.0222(6) Uani 1 1 d . . .
C28 C 0.4286(3) 0.6256(3) 0.35283(17) 0.0265(7) Uani 1 1 d . . .
C43 C 0.7431(3) 0.7307(3) 0.03343(16) 0.0247(6) Uani 1 1 d . . .
C1 C 0.4082(4) 0.1631(3) 0.27422(18) 0.0318(7) Uani 1 1 d . . .
C36 C 0.3136(3) 0.5526(3) 0.19256(15) 0.0215(6) Uani 1 1 d . . .
C42 C 0.5014(3) 0.7269(3) 0.04678(16) 0.0230(6) Uani 1 1 d . . .
C8 C 0.6794(4) 0.0592(3) 0.25150(17) 0.0290(7) Uani 1 1 d . . .
C18 C 0.6003(3) 0.4078(3) 0.36086(16) 0.0228(6) Uani 1 1 d . . .
C33 C 0.3285(4) 0.6015(3) 0.41040(19) 0.0312(7) Uani 1 1 d . . .
H33A H 0.3549 0.5314 0.4456 0.037 Uiso 1 1 calc R . .
C48 C 0.8383(4) 0.6817(3) -0.02053(17) 0.0271(7) Uani 1 1 d . . .
C38 C 0.1391(3) 0.6600(3) 0.11947(18) 0.0307(7) Uani 1 1 d . . .
H38A H 0.0442 0.6796 0.1092 0.037 Uiso 1 1 calc R . .
C17 C 0.6552(4) 0.3258(3) 0.41704(16) 0.0274(7) Uani 1 1 d . . .
H17A H 0.6767 0.3580 0.4510 0.033 Uiso 1 1 calc R . .
C39 C 0.2422(3) 0.7103(3) 0.07382(17) 0.0280(7) Uani 1 1 d . . .
H39A H 0.2188 0.7660 0.0325 0.034 Uiso 1 1 calc R . .
C21 C 0.5841(3) 0.5484(3) 0.34789(16) 0.0226(6) Uani 1 1 d . . .
H21A H 0.6294 0.5718 0.2993 0.027 Uiso 1 1 calc R . .
C15 C 0.6490(4) 0.1514(3) 0.37494(17) 0.0303(7) Uani 1 1 d . . .
H15A H 0.6683 0.0640 0.3793 0.036 Uiso 1 1 calc R . .
C41 C 0.4711(4) 0.8302(3) -0.01326(18) 0.0319(7) Uani 1 1 d . . .
H41A H 0.5606 0.8526 -0.0363 0.048 Uiso 1 1 calc R . .
H41B H 0.4013 0.9026 0.0024 0.048 Uiso 1 1 calc R . .
H41C H 0.4313 0.8034 -0.0453 0.048 Uiso 1 1 calc R . .
C34 C 0.2556(3) 0.4369(3) 0.31436(16) 0.0282(7) Uani 1 1 d . . .
H34A H 0.3031 0.3825 0.3526 0.042 Uiso 1 1 calc R . .
H34B H 0.1982 0.3938 0.3002 0.042 Uiso 1 1 calc R . .
H34C H 0.1926 0.5129 0.3289 0.042 Uiso 1 1 calc R . .
C47 C 0.9520(4) 0.7350(3) -0.05184(18) 0.0324(7) Uani 1 1 d . . .
H47A H 1.0192 0.7025 -0.0882 0.039 Uiso 1 1 calc R . .
C6 C 0.3366(4) 0.1211(3) 0.3387(2) 0.0380(8) Uani 1 1 d . . .
H6A H 0.3861 0.0949 0.3770 0.046 Uiso 1 1 calc R . .
C44 C 0.7600(4) 0.8289(3) 0.05684(17) 0.0275(7) Uani 1 1 d . . .
C16 C 0.6797(4) 0.1980(3) 0.42510(17) 0.0299(7) Uani 1 1 d . . .
C46 C 0.9681(4) 0.8347(3) -0.03069(18) 0.0338(8) Uani 1 1 d . . .
H46A H 1.0441 0.8720 -0.0536 0.041 Uiso 1 1 calc R . .
C25 C 0.8261(4) 0.6540(4) 0.4665(2) 0.0410(9) Uani 1 1 d . . .
H25A H 0.8801 0.6774 0.4919 0.049 Uiso 1 1 calc R . .
C23 C 0.6023(4) 0.6724(3) 0.43231(18) 0.0307(7) Uani 1 1 d . . .
H23A H 0.5018 0.7104 0.4346 0.037 Uiso 1 1 calc R . .
C27 C 0.8164(4) 0.5323(3) 0.38808(18) 0.0305(7) Uani 1 1 d . . .
H27A H 0.8644 0.4735 0.3596 0.037 Uiso 1 1 calc R . .
C13 C 0.8118(4) 0.0735(3) 0.21390(19) 0.0354(8) Uani 1 1 d . . .
H13A H 0.8227 0.1543 0.1929 0.043 Uiso 1 1 calc R . .
C45 C 0.8740(4) 0.8804(3) 0.02381(18) 0.0343(8) Uani 1 1 d . . .
H45A H 0.8875 0.9474 0.0388 0.041 Uiso 1 1 calc R . .
C29 C 0.3874(4) 0.7277(3) 0.30161(19) 0.0366(8) Uani 1 1 d . . .
H29A H 0.4548 0.7460 0.2620 0.044 Uiso 1 1 calc R . .
C26 C 0.8937(4) 0.5663(4) 0.42568(19) 0.0356(8) Uani 1 1 d . . .
H26A H 0.9943 0.5293 0.4236 0.043 Uiso 1 1 calc R . .
C2 C 0.3333(5) 0.1990(4) 0.2192(2) 0.0431(9) Uani 1 1 d . . .
H2A H 0.3805 0.2262 0.1747 0.052 Uiso 1 1 calc R . .
C9 C 0.6651(4) -0.0594(3) 0.28045(18) 0.0368(8) Uani 1 1 d . . .
H9A H 0.5750 -0.0709 0.3053 0.044 Uiso 1 1 calc R . .
C10 C 0.7820(5) -0.1619(3) 0.2734(2) 0.0451(10) Uani 1 1 d . . .
H10A H 0.7718 -0.2431 0.2941 0.054 Uiso 1 1 calc R . .
C24 C 0.6810(4) 0.7065(4) 0.4698(2) 0.0370(8) Uani 1 1 d . . .
H24A H 0.6339 0.7662 0.4978 0.044 Uiso 1 1 calc R . .
C31 C 0.1493(4) 0.7791(4) 0.3658(2) 0.0502(11) Uani 1 1 d . . .
H31A H 0.0540 0.8313 0.3703 0.060 Uiso 1 1 calc R . .
C49 C 0.6586(4) 0.8758(3) 0.11713(19) 0.0369(8) Uani 1 1 d . . .
H49A H 0.5854 0.8289 0.1333 0.055 Uiso 1 1 calc R . .
H49B H 0.6116 0.9641 0.1032 0.055 Uiso 1 1 calc R . .
H49C H 0.7129 0.8648 0.1541 0.055 Uiso 1 1 calc R . .
C20 C 0.7421(5) 0.1102(3) 0.48606(19) 0.0433(9) Uani 1 1 d . . .
H20A H 0.7572 0.1582 0.5161 0.065 Uiso 1 1 calc R . .
H20B H 0.8345 0.0551 0.4702 0.065 Uiso 1 1 calc R . .
H20C H 0.6752 0.0604 0.5114 0.065 Uiso 1 1 calc R . .
C12 C 0.9270(5) -0.0285(4) 0.2069(2) 0.0444(9) Uani 1 1 d . . .
H12A H 1.0169 -0.0176 0.1815 0.053 Uiso 1 1 calc R . .
C50 C 0.8191(4) 0.5761(3) -0.0452(2) 0.0384(8) Uani 1 1 d . . .
H50A H 0.8961 0.5551 -0.0831 0.058 Uiso 1 1 calc R . .
H50B H 0.7255 0.6006 -0.0609 0.058 Uiso 1 1 calc R . .
H50C H 0.8230 0.5037 -0.0076 0.058 Uiso 1 1 calc R . .
C32 C 0.1908(4) 0.6788(4) 0.4167(2) 0.0408(9) Uani 1 1 d . . .
H32A H 0.1238 0.6625 0.4569 0.049 Uiso 1 1 calc R . .
C30 C 0.2465(5) 0.8034(4) 0.3084(2) 0.0508(11) Uani 1 1 d . . .
H30A H 0.2180 0.8722 0.2728 0.061 Uiso 1 1 calc R . .
C11 C 0.9120(5) -0.1464(4) 0.2367(2) 0.0467(10) Uani 1 1 d . . .
H11A H 0.9914 -0.2167 0.2318 0.056 Uiso 1 1 calc R . .
C5 C 0.1945(5) 0.1170(4) 0.3476(2) 0.0496(10) Uani 1 1 d . . .
H5A H 0.1474 0.0875 0.3918 0.060 Uiso 1 1 calc R . .
C4 C 0.1211(5) 0.1557(4) 0.2921(3) 0.0556(12) Uani 1 1 d . . .
H4A H 0.0230 0.1546 0.2984 0.067 Uiso 1 1 calc R . .
C3 C 0.1903(5) 0.1957(5) 0.2283(2) 0.0554(12) Uani 1 1 d . . .
H3A H 0.1405 0.2212 0.1901 0.067 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 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
N2 Fe1 N3 73.14(10) . . ?
N2 Fe1 Cl1 149.85(8) . . ?
N3 Fe1 Cl1 100.45(8) . . ?
N2 Fe1 N1 73.08(10) . . ?
N3 Fe1 N1 142.93(9) . . ?
Cl1 Fe1 N1 101.05(7) . . ?
N2 Fe1 Cl2 93.06(8) . . ?
N3 Fe1 Cl2 98.99(7) . . ?
Cl1 Fe1 Cl2 117.09(5) . . ?
N1 Fe1 Cl2 97.59(7) . . ?
C35 N1 C19 118.8(3) . . ?
C35 N1 Fe1 115.7(2) . . ?
C19 N1 Fe1 125.42(19) . . ?
C40 N2 C36 120.1(3) . . ?
C40 N2 Fe1 118.7(2) . . ?
C36 N2 Fe1 119.6(2) . . ?
C42 N3 C43 118.8(3) . . ?
C42 N3 Fe1 115.5(2) . . ?
C43 N3 Fe1 125.72(19) . . ?
C23 C22 C27 118.0(3) . . ?
C23 C22 C21 122.5(3) . . ?
C27 C22 C21 119.4(3) . . ?
C19 C14 C15 118.3(3) . . ?
C19 C14 C7 121.1(3) . . ?
C15 C14 C7 120.5(3) . . ?
N1 C35 C34 127.5(3) . . ?
N1 C35 C36 115.5(3) . . ?
C34 C35 C36 116.9(3) . . ?
C38 C37 C36 118.4(3) . . ?
C38 C37 H37A 120.8 . . ?
C36 C37 H37A 120.8 . . ?
C1 C7 C8 115.0(3) . . ?
C1 C7 C14 113.1(3) . . ?
C8 C7 C14 109.9(3) . . ?
C1 C7 H7A 106.0 . . ?
C8 C7 H7A 106.0 . . ?
C14 C7 H7A 106.0 . . ?
N2 C40 C39 121.1(3) . . ?
N2 C40 C42 113.8(3) . . ?
C39 C40 C42 125.1(3) . . ?
C14 C19 C18 121.5(3) . . ?
C14 C19 N1 118.7(3) . . ?
C18 C19 N1 119.7(3) . . ?
C33 C28 C29 118.9(3) . . ?
C33 C28 C21 121.0(3) . . ?
C29 C28 C21 119.9(3) . . ?
C44 C43 C48 122.1(3) . . ?
C44 C43 N3 118.2(3) . . ?
C48 C43 N3 119.7(3) . . ?
C2 C1 C6 118.0(4) . . ?
C2 C1 C7 119.1(3) . . ?
C6 C1 C7 122.9(3) . . ?
N2 C36 C37 121.6(3) . . ?
N2 C36 C35 113.9(3) . . ?
C37 C36 C35 124.5(3) . . ?
N3 C42 C40 115.6(3) . . ?
N3 C42 C41 125.5(3) . . ?
C40 C42 C41 118.8(3) . . ?
C9 C8 C13 118.7(3) . . ?
C9 C8 C7 123.5(3) . . ?
C13 C8 C7 117.7(3) . . ?
C17 C18 C19 117.8(3) . . ?
C17 C18 C21 122.8(3) . . ?
C19 C18 C21 119.3(3) . . ?
C32 C33 C28 120.3(3) . . ?
C32 C33 H33A 119.9 . . ?
C28 C33 H33A 119.9 . . ?
C47 C48 C43 117.9(3) . . ?
C47 C48 C50 120.5(3) . . ?
C43 C48 C50 121.6(3) . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
C38 C39 C40 118.8(3) . . ?
C38 C39 H39A 120.6 . . ?
C40 C39 H39A 120.6 . . ?
C28 C21 C22 111.2(2) . . ?
C28 C21 C18 113.6(3) . . ?
C22 C21 C18 113.4(2) . . ?
C28 C21 H21A 106.0 . . ?
C22 C21 H21A 106.0 . . ?
C18 C21 H21A 106.0 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 H47A 119.6 . . ?
C48 C47 H47A 119.6 . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 H6A 119.5 . . ?
C1 C6 H6A 119.5 . . ?
C45 C44 C43 118.2(3) . . ?
C45 C44 C49 121.2(3) . . ?
C43 C44 C49 120.6(3) . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 C20 121.1(3) . . ?
C15 C16 C20 120.2(3) . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
C24 C25 C26 119.5(3) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 H23A 119.3 . . ?
C26 C27 C22 120.2(3) . . ?
C26 C27 H27A 119.9 . . ?
C22 C27 H27A 119.9 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13A 119.7 . . ?
C8 C13 H13A 119.7 . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45A 119.7 . . ?
C44 C45 H45A 119.7 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C1 C2 C3 121.1(4) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C30 C31 C32 119.5(4) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
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 N2 2.094(3) . ?
Fe1 N3 2.236(3) . ?
Fe1 Cl1 2.2649(10) . ?
Fe1 N1 2.269(3) . ?
Fe1 Cl2 2.3344(11) . ?
N1 C35 1.286(4) . ?
N1 C19 1.441(4) . ?
N2 C40 1.339(4) . ?
N2 C36 1.345(4) . ?
N3 C42 1.290(4) . ?
N3 C43 1.437(4) . ?
C22 C23 1.384(5) . ?
C22 C27 1.404(5) . ?
C22 C21 1.534(4) . ?
C14 C19 1.391(4) . ?
C14 C15 1.398(4) . ?
C14 C7 1.534(4) . ?
C35 C34 1.490(4) . ?
C35 C36 1.494(4) . ?
C37 C38 1.382(5) . ?
C37 C36 1.384(4) . ?
C37 H37A 0.9500 . ?
C7 C1 1.522(5) . ?
C7 C8 1.523(4) . ?
C7 H7A 1.0000 . ?
C40 C39 1.390(4) . ?
C40 C42 1.479(4) . ?
C19 C18 1.412(4) . ?
C28 C33 1.387(5) . ?
C28 C29 1.388(5) . ?
C28 C21 1.519(4) . ?
C43 C44 1.395(4) . ?
C43 C48 1.397(5) . ?
C1 C2 1.387(5) . ?
C1 C6 1.394(5) . ?
C42 C41 1.493(4) . ?
C8 C9 1.381(5) . ?
C8 C13 1.394(5) . ?
C18 C17 1.388(4) . ?
C18 C21 1.537(4) . ?
C33 C32 1.380(5) . ?
C33 H33A 0.9500 . ?
C48 C47 1.393(5) . ?
C48 C50 1.499(5) . ?
C38 C39 1.380(5) . ?
C38 H38A 0.9500 . ?
C17 C16 1.390(5) . ?
C17 H17A 0.9500 . ?
C39 H39A 0.9500 . ?
C21 H21A 1.0000 . ?
C15 C16 1.391(5) . ?
C15 H15A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C47 C46 1.383(5) . ?
C47 H47A 0.9500 . ?
C6 C5 1.386(6) . ?
C6 H6A 0.9500 . ?
C44 C45 1.391(5) . ?
C44 C49 1.507(5) . ?
C16 C20 1.512(5) . ?
C46 C45 1.386(5) . ?
C46 H46A 0.9500 . ?
C25 C24 1.369(5) . ?
C25 C26 1.388(5) . ?
C25 H25A 0.9500 . ?
C23 C24 1.390(5) . ?
C23 H23A 0.9500 . ?
C27 C26 1.380(5) . ?
C27 H27A 0.9500 . ?
C13 C12 1.378(5) . ?
C13 H13A 0.9500 . ?
C45 H45A 0.9500 . ?
C29 C30 1.398(5) . ?
C29 H29A 0.9500 . ?
C26 H26A 0.9500 . ?
C2 C3 1.391(6) . ?
C2 H2A 0.9500 . ?
C9 C10 1.391(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.373(6) . ?
C10 H10A 0.9500 . ?
C24 H24A 0.9500 . ?
C31 C30 1.369(7) . ?
C31 C32 1.374(6) . ?
C31 H31A 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C12 C11 1.379(6) . ?
C12 H12A 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C32 H32A 0.9500 . ?
C30 H30A 0.9500 . ?
C11 H11A 0.9500 . ?
C5 C4 1.386(6) . ?
C5 H5A 0.9500 . ?
C4 C3 1.370(7) . ?
C4 H4A 0.9500 . ?
C3 H3A 0.9500 . ?
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
N2 Fe1 N1 C35 7.8(2) . . . . ?
N3 Fe1 N1 C35 32.8(3) . . . . ?
Cl1 Fe1 N1 C35 157.3(2) . . . . ?
Cl2 Fe1 N1 C35 -83.1(2) . . . . ?
N2 Fe1 N1 C19 -175.5(2) . . . . ?
N3 Fe1 N1 C19 -150.4(2) . . . . ?
Cl1 Fe1 N1 C19 -26.0(2) . . . . ?
Cl2 Fe1 N1 C19 93.6(2) . . . . ?
N3 Fe1 N2 C40 16.7(2) . . . . ?
Cl1 Fe1 N2 C40 98.4(2) . . . . ?
N1 Fe1 N2 C40 -178.8(2) . . . . ?
Cl2 Fe1 N2 C40 -81.8(2) . . . . ?
N3 Fe1 N2 C36 -178.1(2) . . . . ?
Cl1 Fe1 N2 C36 -96.4(2) . . . . ?
N1 Fe1 N2 C36 -13.6(2) . . . . ?
Cl2 Fe1 N2 C36 83.4(2) . . . . ?
N2 Fe1 N3 C42 -12.5(2) . . . . ?
Cl1 Fe1 N3 C42 -162.1(2) . . . . ?
N1 Fe1 N3 C42 -37.5(3) . . . . ?
Cl2 Fe1 N3 C42 78.0(2) . . . . ?
N2 Fe1 N3 C43 167.5(3) . . . . ?
Cl1 Fe1 N3 C43 17.8(2) . . . . ?
N1 Fe1 N3 C43 142.4(2) . . . . ?
Cl2 Fe1 N3 C43 -102.1(2) . . . . ?
C19 N1 C35 C34 5.1(5) . . . . ?
Fe1 N1 C35 C34 -177.9(2) . . . . ?
C19 N1 C35 C36 -178.7(2) . . . . ?
Fe1 N1 C35 C36 -1.7(3) . . . . ?
C19 C14 C7 C1 -88.9(4) . . . . ?
C15 C14 C7 C1 93.4(4) . . . . ?
C19 C14 C7 C8 141.1(3) . . . . ?
C15 C14 C7 C8 -36.7(4) . . . . ?
C36 N2 C40 C39 -2.3(4) . . . . ?
Fe1 N2 C40 C39 162.9(2) . . . . ?
C36 N2 C40 C42 176.3(3) . . . . ?
Fe1 N2 C40 C42 -18.5(3) . . . . ?
C15 C14 C19 C18 2.6(5) . . . . ?
C7 C14 C19 C18 -175.2(3) . . . . ?
C15 C14 C19 N1 179.7(3) . . . . ?
C7 C14 C19 N1 1.9(4) . . . . ?
C35 N1 C19 C14 83.7(4) . . . . ?
Fe1 N1 C19 C14 -92.9(3) . . . . ?
C35 N1 C19 C18 -99.1(3) . . . . ?
Fe1 N1 C19 C18 84.2(3) . . . . ?
C42 N3 C43 C44 87.4(4) . . . . ?
Fe1 N3 C43 C44 -92.5(3) . . . . ?
C42 N3 C43 C48 -93.7(4) . . . . ?
Fe1 N3 C43 C48 86.4(3) . . . . ?
C8 C7 C1 C2 -96.2(4) . . . . ?
C14 C7 C1 C2 136.4(3) . . . . ?
C8 C7 C1 C6 86.6(4) . . . . ?
C14 C7 C1 C6 -40.9(4) . . . . ?
C40 N2 C36 C37 2.3(4) . . . . ?
Fe1 N2 C36 C37 -162.7(2) . . . . ?
C40 N2 C36 C35 -177.8(3) . . . . ?
Fe1 N2 C36 C35 17.2(3) . . . . ?
C38 C37 C36 N2 -0.4(5) . . . . ?
C38 C37 C36 C35 179.6(3) . . . . ?
N1 C35 C36 N2 -9.4(4) . . . . ?
C34 C35 C36 N2 167.2(3) . . . . ?
N1 C35 C36 C37 170.5(3) . . . . ?
C34 C35 C36 C37 -12.8(4) . . . . ?
C43 N3 C42 C40 -172.8(3) . . . . ?
Fe1 N3 C42 C40 7.2(3) . . . . ?
C43 N3 C42 C41 4.3(5) . . . . ?
Fe1 N3 C42 C41 -175.8(2) . . . . ?
N2 C40 C42 N3 6.6(4) . . . . ?
C39 C40 C42 N3 -174.8(3) . . . . ?
N2 C40 C42 C41 -170.6(3) . . . . ?
C39 C40 C42 C41 7.9(5) . . . . ?
C1 C7 C8 C9 -30.4(4) . . . . ?
C14 C7 C8 C9 98.6(4) . . . . ?
C1 C7 C8 C13 154.0(3) . . . . ?
C14 C7 C8 C13 -76.9(4) . . . . ?
C14 C19 C18 C17 -4.1(5) . . . . ?
N1 C19 C18 C17 178.9(3) . . . . ?
C14 C19 C18 C21 173.3(3) . . . . ?
N1 C19 C18 C21 -3.7(4) . . . . ?
C29 C28 C33 C32 -0.7(5) . . . . ?
C21 C28 C33 C32 174.4(3) . . . . ?
C44 C43 C48 C47 -0.9(5) . . . . ?
N3 C43 C48 C47 -179.7(3) . . . . ?
C44 C43 C48 C50 179.9(3) . . . . ?
N3 C43 C48 C50 1.0(5) . . . . ?
C36 C37 C38 C39 -1.4(5) . . . . ?
C19 C18 C17 C16 2.5(5) . . . . ?
C21 C18 C17 C16 -174.8(3) . . . . ?
C37 C38 C39 C40 1.4(5) . . . . ?
N2 C40 C39 C38 0.4(5) . . . . ?
C42 C40 C39 C38 -178.0(3) . . . . ?
C33 C28 C21 C22 -76.0(4) . . . . ?
C29 C28 C21 C22 99.1(3) . . . . ?
C33 C28 C21 C18 53.3(4) . . . . ?
C29 C28 C21 C18 -131.6(3) . . . . ?
C23 C22 C21 C28 2.8(4) . . . . ?
C27 C22 C21 C28 -173.4(3) . . . . ?
C23 C22 C21 C18 -126.6(3) . . . . ?
C27 C22 C21 C18 57.2(4) . . . . ?
C17 C18 C21 C28 -114.0(3) . . . . ?
C19 C18 C21 C28 68.8(4) . . . . ?
C17 C18 C21 C22 14.2(4) . . . . ?
C19 C18 C21 C22 -163.0(3) . . . . ?
C19 C14 C15 C16 0.5(5) . . . . ?
C7 C14 C15 C16 178.3(3) . . . . ?
C43 C48 C47 C46 -1.0(5) . . . . ?
C50 C48 C47 C46 178.2(3) . . . . ?
C2 C1 C6 C5 -0.9(6) . . . . ?
C7 C1 C6 C5 176.3(4) . . . . ?
C48 C43 C44 C45 1.5(5) . . . . ?
N3 C43 C44 C45 -179.6(3) . . . . ?
C48 C43 C44 C49 -177.4(3) . . . . ?
N3 C43 C44 C49 1.5(4) . . . . ?
C18 C17 C16 C15 0.5(5) . . . . ?
C18 C17 C16 C20 178.9(3) . . . . ?
C14 C15 C16 C17 -2.0(5) . . . . ?
C14 C15 C16 C20 179.5(3) . . . . ?
C48 C47 C46 C45 2.3(5) . . . . ?
C27 C22 C23 C24 -1.6(5) . . . . ?
C21 C22 C23 C24 -177.8(3) . . . . ?
C23 C22 C27 C26 1.8(5) . . . . ?
C21 C22 C27 C26 178.2(3) . . . . ?
C9 C8 C13 C12 -1.3(5) . . . . ?
C7 C8 C13 C12 174.5(3) . . . . ?
C47 C46 C45 C44 -1.7(5) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C49 C44 C45 C46 178.7(3) . . . . ?
C33 C28 C29 C30 -0.6(5) . . . . ?
C21 C28 C29 C30 -175.8(3) . . . . ?
C22 C27 C26 C25 -1.3(6) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C6 C1 C2 C3 1.4(6) . . . . ?
C7 C1 C2 C3 -176.0(4) . . . . ?
C13 C8 C9 C10 1.5(5) . . . . ?
C7 C8 C9 C10 -174.0(3) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C26 C25 C24 C23 -0.3(6) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C8 C13 C12 C11 0.6(6) . . . . ?
C30 C31 C32 C33 -0.8(6) . . . . ?
C28 C33 C32 C31 1.5(5) . . . . ?
C32 C31 C30 C29 -0.6(6) . . . . ?
C28 C29 C30 C31 1.3(6) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C13 C12 C11 C10 -0.1(6) . . . . ?
C1 C6 C5 C4 -0.5(7) . . . . ?
C6 C5 C4 C3 1.4(7) . . . . ?
C5 C4 C3 C2 -0.9(7) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
