#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:01:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179227 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314754.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_4314754
loop_
_publ_author_name
'Eric E. Benson'
'Arnold L. Rheingold'
'Clifford P. Kubiak'
_publ_section_title
;
 Synthesis and Characterization of
 6,6'-(2,4,6-Triisopropylphenyl)-2,2'-bipyridine (tripbipy) and Its
 Complexes of the Late First Row Transition Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1458
_journal_page_last               1464
_journal_paper_doi               10.1021/ic9016382
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 H52 Cl2 Fe N2, C H Cl3'
_chemical_formula_sum            'C41 H53 Cl5 Fe N2'
_chemical_formula_weight         806.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9257(5)
_cell_length_b                   28.1409(17)
_cell_length_c                   16.8549(10)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.46
_cell_volume                     4167.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and 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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60122
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.8706
_exptl_absorpt_correction_T_min  0.7636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0295P)²+2.7829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                6521
_reflns_number_total             7713
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic9016382_si_002_1.cif
_cod_data_source_block           fecl2tripbipy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4314754
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.52418(19) 0.36850(6) -0.04129(11) 0.0172(4) Uani 1 1 d . . .
C2 C 0.5930(2) 0.39083(7) -0.09904(11) 0.0206(4) Uani 1 1 d . . .
H2 H 0.6309 0.4223 -0.0903 0.025 Uiso 1 1 calc R . .
C3 C 0.6058(2) 0.36701(7) -0.16926(11) 0.0220(4) Uani 1 1 d . . .
H3 H 0.6527 0.3820 -0.2091 0.026 Uiso 1 1 calc R . .
C4 C 0.5498(2) 0.32121(7) -0.18126(11) 0.0206(4) Uani 1 1 d . . .
H4 H 0.5563 0.3045 -0.2295 0.025 Uiso 1 1 calc R . .
C5 C 0.48412(19) 0.30017(6) -0.12141(10) 0.0172(4) Uani 1 1 d . . .
C6 C 0.41429(19) 0.25204(6) -0.13055(10) 0.0174(4) Uani 1 1 d . . .
C7 C 0.4171(2) 0.22365(7) -0.19727(11) 0.0222(4) Uani 1 1 d . . .
H7 H 0.4698 0.2336 -0.2387 0.027 Uiso 1 1 calc R . .
C8 C 0.3414(2) 0.18047(7) -0.20260(11) 0.0254(4) Uani 1 1 d . . .
H8 H 0.3423 0.1603 -0.2477 0.030 Uiso 1 1 calc R . .
C9 C 0.2647(2) 0.16707(7) -0.14187(11) 0.0226(4) Uani 1 1 d . . .
H9 H 0.2103 0.1379 -0.1456 0.027 Uiso 1 1 calc R . .
C10 C 0.26738(19) 0.19648(6) -0.07513(11) 0.0176(4) Uani 1 1 d . . .
C11 C 0.1876(2) 0.18325(6) -0.00723(11) 0.0178(4) Uani 1 1 d . . .
C12 C 0.2487(2) 0.14687(6) 0.04638(11) 0.0194(4) Uani 1 1 d . . .
C13 C 0.1751(2) 0.13611(7) 0.11054(11) 0.0232(4) Uani 1 1 d . . .
H13 H 0.2149 0.1115 0.1468 0.028 Uiso 1 1 calc R . .
C14 C 0.0459(2) 0.16014(7) 0.12324(11) 0.0231(4) Uani 1 1 d . . .
C15 C -0.0147(2) 0.19489(7) 0.06822(11) 0.0215(4) Uani 1 1 d . . .
H15 H -0.1053 0.2108 0.0755 0.026 Uiso 1 1 calc R . .
C16 C 0.05339(19) 0.20717(6) 0.00276(11) 0.0179(4) Uani 1 1 d . . .
C17 C 0.49391(19) 0.39376(6) 0.03251(10) 0.0165(4) Uani 1 1 d . . .
C18 C 0.5909(2) 0.38777(6) 0.10733(11) 0.0185(4) Uani 1 1 d . . .
C19 C 0.5507(2) 0.40883(7) 0.17488(11) 0.0212(4) Uani 1 1 d . . .
H19 H 0.6146 0.4044 0.2257 0.025 Uiso 1 1 calc R . .
C20 C 0.4197(2) 0.43629(7) 0.17060(11) 0.0224(4) Uani 1 1 d . . .
C21 C 0.3300(2) 0.44349(7) 0.09570(11) 0.0222(4) Uani 1 1 d . . .
H21 H 0.2427 0.4632 0.0917 0.027 Uiso 1 1 calc R . .
C22 C 0.3641(2) 0.42262(6) 0.02578(11) 0.0189(4) Uani 1 1 d . . .
C23 C 0.3899(2) 0.11908(7) 0.03575(11) 0.0215(4) Uani 1 1 d . . .
H23 H 0.4402 0.1365 -0.0041 0.026 Uiso 1 1 calc R . .
C24 C 0.5056(2) 0.11462(7) 0.11431(12) 0.0267(4) Uani 1 1 d . . .
H24A H 0.5334 0.1464 0.1358 0.040 Uiso 1 1 calc R . .
H24B H 0.5967 0.0982 0.1036 0.040 Uiso 1 1 calc R . .
H24C H 0.4604 0.0964 0.1537 0.040 Uiso 1 1 calc R . .
C25 C 0.3467(2) 0.06962(7) 0.00159(13) 0.0308(5) Uani 1 1 d . . .
H25A H 0.2953 0.0520 0.0392 0.046 Uiso 1 1 calc R . .
H25B H 0.4389 0.0525 -0.0058 0.046 Uiso 1 1 calc R . .
H25C H 0.2783 0.0727 -0.0504 0.046 Uiso 1 1 calc R . .
C26 C -0.0231(2) 0.15152(8) 0.19861(12) 0.0307(5) Uani 1 1 d . . .
H26 H -0.1256 0.1669 0.1903 0.037 Uiso 1 1 calc R . .
C27 C 0.0763(3) 0.17549(9) 0.27114(15) 0.0548(7) Uani 1 1 d . . .
H27A H 0.1772 0.1606 0.2811 0.082 Uiso 1 1 calc R . .
H27B H 0.0286 0.1718 0.3189 0.082 Uiso 1 1 calc R . .
H27C H 0.0868 0.2094 0.2598 0.082 Uiso 1 1 calc R . .
C28 C -0.0434(3) 0.09956(8) 0.21675(13) 0.0408(6) Uani 1 1 d . . .
H28A H -0.1079 0.0845 0.1705 0.061 Uiso 1 1 calc R . .
H28B H -0.0919 0.0966 0.2644 0.061 Uiso 1 1 calc R . .
H28C H 0.0562 0.0839 0.2271 0.061 Uiso 1 1 calc R . .
C29 C -0.0175(2) 0.24495(7) -0.05735(11) 0.0208(4) Uani 1 1 d . . .
H29 H 0.0673 0.2647 -0.0713 0.025 Uiso 1 1 calc R . .
C30 C -0.1263(2) 0.27836(7) -0.02447(12) 0.0250(4) Uani 1 1 d . . .
H30A H -0.2175 0.2608 -0.0168 0.038 Uiso 1 1 calc R . .
H30B H -0.1556 0.3044 -0.0628 0.038 Uiso 1 1 calc R . .
H30C H -0.0760 0.2914 0.0273 0.038 Uiso 1 1 calc R . .
C31 C -0.0996(3) 0.22193(8) -0.13529(12) 0.0346(5) Uani 1 1 d . . .
H31A H -0.0287 0.2012 -0.1573 0.052 Uiso 1 1 calc R . .
H31B H -0.1371 0.2467 -0.1746 0.052 Uiso 1 1 calc R . .
H31C H -0.1856 0.2031 -0.1238 0.052 Uiso 1 1 calc R . .
C32 C 0.7402(2) 0.36086(7) 0.11267(11) 0.0214(4) Uani 1 1 d . . .
H32 H 0.7246 0.3351 0.0712 0.026 Uiso 1 1 calc R . .
C33 C 0.7972(2) 0.33799(7) 0.19428(12) 0.0290(5) Uani 1 1 d . . .
H33A H 0.8298 0.3628 0.2344 0.043 Uiso 1 1 calc R . .
H33B H 0.8833 0.3171 0.1903 0.043 Uiso 1 1 calc R . .
H33C H 0.7150 0.3194 0.2106 0.043 Uiso 1 1 calc R . .
C34 C 0.8627(2) 0.39452(7) 0.09196(13) 0.0297(5) Uani 1 1 d . . .
H34A H 0.8306 0.4070 0.0373 0.045 Uiso 1 1 calc R . .
H34B H 0.9587 0.3772 0.0948 0.045 Uiso 1 1 calc R . .
H34C H 0.8772 0.4209 0.1305 0.045 Uiso 1 1 calc R . .
C35 C 0.3825(2) 0.45702(7) 0.24839(12) 0.0287(5) Uani 1 1 d . . .
H35 H 0.4008 0.4312 0.2897 0.034 Uiso 1 1 calc R . .
C36 C 0.2189(3) 0.47218(11) 0.24282(15) 0.0579(8) Uani 1 1 d . . .
H36A H 0.1970 0.4985 0.2045 0.087 Uiso 1 1 calc R . .
H36B H 0.2017 0.4825 0.2960 0.087 Uiso 1 1 calc R . .
H36C H 0.1517 0.4454 0.2243 0.087 Uiso 1 1 calc R . .
C37 C 0.4921(3) 0.49734(9) 0.27926(14) 0.0473(6) Uani 1 1 d . . .
H37A H 0.4754 0.5241 0.2414 0.071 Uiso 1 1 calc R . .
H37B H 0.5972 0.4861 0.2839 0.071 Uiso 1 1 calc R . .
H37C H 0.4740 0.5077 0.3322 0.071 Uiso 1 1 calc R . .
C38 C 0.2615(2) 0.43180(7) -0.05500(11) 0.0222(4) Uani 1 1 d . . .
H38 H 0.2888 0.4083 -0.0946 0.027 Uiso 1 1 calc R . .
C39 C 0.0929(2) 0.42508(9) -0.05105(13) 0.0342(5) Uani 1 1 d . . .
H39A H 0.0765 0.3930 -0.0318 0.051 Uiso 1 1 calc R . .
H39B H 0.0319 0.4295 -0.1049 0.051 Uiso 1 1 calc R . .
H39C H 0.0621 0.4485 -0.0139 0.051 Uiso 1 1 calc R . .
C40 C 0.2903(3) 0.48141(8) -0.08540(14) 0.0410(6) Uani 1 1 d . . .
H40A H 0.2645 0.5052 -0.0475 0.062 Uiso 1 1 calc R . .
H40B H 0.2271 0.4864 -0.1385 0.062 Uiso 1 1 calc R . .
H40C H 0.3980 0.4845 -0.0897 0.062 Uiso 1 1 calc R . .
C41 C 0.1361(2) 0.58823(8) 0.55276(13) 0.0342(5) Uani 1 1 d . . .
H41 H 0.0669 0.6134 0.5250 0.041 Uiso 1 1 calc R . .
N1 N 0.47342(16) 0.32326(5) -0.05196(8) 0.0160(3) Uani 1 1 d . . .
N2 N 0.34294(16) 0.23822(5) -0.06944(8) 0.0162(3) Uani 1 1 d . . .
Cl1 Cl 0.58263(5) 0.239867(16) 0.11338(3) 0.02339(11) Uani 1 1 d . . .
Cl2 Cl 0.21670(5) 0.314860(17) 0.09380(3) 0.02412(11) Uani 1 1 d . . .
Cl3 Cl 0.05897(6) 0.56655(2) 0.63493(3) 0.04162(14) Uani 1 1 d . . .
Cl4 Cl 0.31599(7) 0.61358(2) 0.58719(4) 0.05118(17) Uani 1 1 d . . .
Cl5 Cl 0.14894(10) 0.54254(2) 0.48429(4) 0.0654(2) Uani 1 1 d . . .
Fe1 Fe 0.39337(3) 0.280441(9) 0.036190(15) 0.01619(7) 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 0.0033 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
N1 C1 C2 120.77(16) . . ?
N1 C1 C17 116.86(15) . . ?
C2 C1 C17 122.26(16) . . ?
C3 C2 C1 119.61(17) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.63(17) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.66(17) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.78(16) . . ?
N1 C5 C6 115.68(15) . . ?
C4 C5 C6 122.48(16) . . ?
N2 C6 C7 121.90(16) . . ?
N2 C6 C5 115.19(15) . . ?
C7 C6 C5 122.88(16) . . ?
C6 C7 C8 118.75(17) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 119.43(18) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.76(18) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 120.76(16) . . ?
N2 C10 C11 117.47(15) . . ?
C9 C10 C11 121.78(16) . . ?
C16 C11 C12 120.73(17) . . ?
C16 C11 C10 120.08(16) . . ?
C12 C11 C10 119.19(16) . . ?
C13 C12 C11 118.21(17) . . ?
C13 C12 C23 119.57(16) . . ?
C11 C12 C23 122.22(16) . . ?
C14 C13 C12 122.20(17) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 118.47(17) . . ?
C13 C14 C26 121.35(17) . . ?
C15 C14 C26 120.05(17) . . ?
C14 C15 C16 122.00(17) . . ?
C14 C15 H41 78.6 . 2_545 ?
C16 C15 H41 79.0 . 2_545 ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
H41 C15 H15 113.6 2_545 . ?
C15 C16 C11 118.33(16) . . ?
C15 C16 C29 120.70(16) . . ?
C11 C16 C29 120.96(16) . . ?
C22 C17 C18 120.66(16) . . ?
C22 C17 C1 118.36(15) . . ?
C18 C17 C1 120.96(15) . . ?
C19 C18 C17 118.53(16) . . ?
C19 C18 C32 121.00(16) . . ?
C17 C18 C32 120.40(16) . . ?
C18 C19 C20 122.09(17) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 118.23(17) . . ?
C21 C20 C35 123.33(17) . . ?
C19 C20 C35 118.44(17) . . ?
C20 C21 C22 122.04(17) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 118.34(17) . . ?
C21 C22 C38 119.77(16) . . ?
C17 C22 C38 121.89(16) . . ?
C12 C23 C25 110.70(15) . . ?
C12 C23 C24 112.70(16) . . ?
C25 C23 C24 109.70(16) . . ?
C12 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C14 113.77(18) . . ?
C28 C26 C27 109.73(19) . . ?
C14 C26 C27 109.38(17) . . ?
C28 C26 H26 107.9 . . ?
C14 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C16 113.83(16) . . ?
C30 C29 C31 109.48(15) . . ?
C16 C29 C31 110.76(15) . . ?
C30 C29 H29 107.5 . . ?
C16 C29 H29 107.5 . . ?
C31 C29 H29 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C18 114.38(16) . . ?
C33 C32 C34 109.23(16) . . ?
C18 C32 C34 109.38(15) . . ?
C33 C32 H32 107.9 . . ?
C18 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C20 114.23(18) . . ?
C36 C35 C37 111.5(2) . . ?
C20 C35 C37 110.69(17) . . ?
C36 C35 H35 106.7 . . ?
C20 C35 H35 106.7 . . ?
C37 C35 H35 106.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C22 C38 C40 110.19(16) . . ?
C22 C38 C39 112.41(16) . . ?
C40 C38 C39 110.71(17) . . ?
C22 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl5 C41 Cl4 110.73(12) . . ?
Cl5 C41 Cl3 110.20(12) . . ?
Cl4 C41 Cl3 109.98(12) . . ?
Cl5 C41 H41 108.6 . . ?
Cl4 C41 H41 108.6 . . ?
Cl3 C41 H41 108.6 . . ?
C1 N1 C5 119.50(15) . . ?
C1 N1 Fe1 125.80(12) . . ?
C5 N1 Fe1 114.46(11) . . ?
C10 N2 C6 119.35(15) . . ?
C10 N2 Fe1 125.20(12) . . ?
C6 N2 Fe1 114.65(11) . . ?
N2 Fe1 N1 77.24(6) . . ?
N2 Fe1 Cl2 123.41(4) . . ?
N1 Fe1 Cl2 114.23(4) . . ?
N2 Fe1 Cl1 103.13(4) . . ?
N1 Fe1 Cl1 112.31(4) . . ?
Cl2 Fe1 Cl1 119.19(2) . . ?
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
C1 N1 1.353(2) . ?
C1 C2 1.389(2) . ?
C1 C17 1.498(2) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.357(2) . ?
C5 C6 1.488(3) . ?
C6 N2 1.360(2) . ?
C6 C7 1.383(3) . ?
C7 C8 1.385(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C9 H9 0.9500 . ?
C10 N2 1.349(2) . ?
C10 C11 1.498(2) . ?
C11 C16 1.410(2) . ?
C11 C12 1.410(3) . ?
C12 C13 1.394(3) . ?
C12 C23 1.520(2) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 C26 1.526(3) . ?
C15 C16 1.394(3) . ?
C15 H41 2.7721 2_545 ?
C15 H15 0.9500 . ?
C16 C29 1.527(3) . ?
C17 C22 1.403(2) . ?
C17 C18 1.408(2) . ?
C18 C19 1.385(3) . ?
C18 C32 1.522(2) . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 C35 1.524(3) . ?
C21 C22 1.398(3) . ?
C21 H21 0.9500 . ?
C22 C38 1.523(3) . ?
C23 C25 1.529(3) . ?
C23 C24 1.534(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.511(3) . ?
C26 C27 1.534(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.525(3) . ?
C29 C31 1.531(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.522(3) . ?
C32 C34 1.533(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.508(3) . ?
C35 C37 1.529(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.525(3) . ?
C38 C39 1.530(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 Cl5 1.745(2) . ?
C41 Cl4 1.759(2) . ?
C41 Cl3 1.761(2) . ?
C41 H41 1.0000 . ?
N1 Fe1 2.1318(14) . ?
N2 Fe1 2.1217(15) . ?
Cl1 Fe1 2.2526(5) . ?
Cl2 Fe1 2.2154(5) . ?
