#------------------------------------------------------------------------------
#$Date: 2017-04-26 05:30:18 +0300 (Wed, 26 Apr 2017) $
#$Revision: 195773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/28/7042813.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_7042813
loop_
_publ_author_name
'Folkertsma, E.'
'Benthem, S. H.'
'Witteman, L.'
'van Slagmaat, C. A. M. R.'
'Lutz, M.'
'Klein Gebbink, R. J. M.'
'Moret, M.-E.'
_publ_section_title
;
 Formation of exceptionally weak C--C bonds by metal-templated pinacol
 coupling
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01130J
_journal_year                    2017
_chemical_formula_moiety         'C33 H26 Cl Fe N4 O, C H2 Cl2, 0.5(C4 H10 O)'
_chemical_formula_sum            'C36 H33 Cl3 Fe N4 O1.5'
_chemical_formula_weight         707.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-24 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                96.363(2)
_cell_angle_beta                 102.112(2)
_cell_angle_gamma                100.294(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1793(4)
_cell_length_b                   12.1666(5)
_cell_length_c                   15.4997(6)
_cell_measurement_reflns_used    19193
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.72
_cell_volume                     1645.33(12)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, SADABS-2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28465
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.722
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7718
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7527
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0445
_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)+(0.0490P)²+1.4830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5574
_reflns_number_total             7527
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01130j2.cif
_cod_data_source_block           l0760a
_cod_original_cell_volume        1645.32(12)
_cod_original_formula_sum        'C36 H33 Cl3 Fe N4 O1.50'
_cod_database_code               7042813
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_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_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 0.79708(4) 0.45029(3) 0.49134(2) 0.01618(10) Uani 1 1 d . . . . .
Cl1 Cl 0.96237(6) 0.49770(5) 0.39257(4) 0.02310(14) Uani 1 1 d . . . . .
O1 O 0.30551(17) 0.42567(14) 0.49239(11) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.4561(3) 0.4355(2) 0.49190(18) 0.0265(6) Uani 1 1 d . . . . .
N11 N 0.6750(2) 0.35169(17) 0.56976(13) 0.0203(4) Uani 1 1 d . . . . .
N21 N 0.4899(2) 0.35120(17) 0.64000(14) 0.0220(4) Uani 1 1 d . . . . .
C21 C 0.5413(3) 0.3803(2) 0.56823(17) 0.0232(5) Uani 1 1 d . . . . .
C31 C 0.5938(3) 0.2969(2) 0.68754(16) 0.0197(5) Uani 1 1 d . . . . .
C41 C 0.7076(3) 0.2969(2) 0.64273(16) 0.0190(5) Uani 1 1 d . . . . .
C51 C 0.3527(3) 0.3728(2) 0.66801(19) 0.0303(6) Uani 1 1 d . . . . .
H51A H 0.3648 0.4541 0.6873 0.045 Uiso 1 1 calc R U . . .
H51B H 0.3383 0.3319 0.7176 0.045 Uiso 1 1 calc R U . . .
H51C H 0.2638 0.3469 0.6177 0.045 Uiso 1 1 calc R U . . .
C61 C 0.5656(3) 0.2452(2) 0.76629(17) 0.0233(5) Uani 1 1 d . . . . .
C71 C 0.6116(4) 0.3082(3) 0.85076(19) 0.0432(8) Uani 1 1 d . . . . .
H71 H 0.6631 0.3849 0.8586 0.052 Uiso 1 1 calc R U . . .
C81 C 0.5830(5) 0.2601(3) 0.9241(2) 0.0578(10) Uani 1 1 d . . . . .
H81 H 0.6165 0.3037 0.9820 0.069 Uiso 1 1 calc R U . . .
C91 C 0.5070(4) 0.1504(3) 0.9136(2) 0.0511(10) Uani 1 1 d . . . . .
H91 H 0.4862 0.1183 0.9640 0.061 Uiso 1 1 calc R U . . .
C101 C 0.4605(3) 0.0865(3) 0.8300(2) 0.0469(9) Uani 1 1 d . . . . .
H101 H 0.4082 0.0101 0.8226 0.056 Uiso 1 1 calc R U . . .
C111 C 0.4902(3) 0.1339(3) 0.7564(2) 0.0353(7) Uani 1 1 d . . . . .
H111 H 0.4585 0.0894 0.6988 0.042 Uiso 1 1 calc R U . . .
C121 C 0.8369(3) 0.2397(2) 0.65707(18) 0.0232(5) Uani 1 1 d . . . . .
C131 C 0.9037(3) 0.2159(3) 0.7404(2) 0.0381(7) Uani 1 1 d . . . . .
H131 H 0.8668 0.2381 0.7911 0.046 Uiso 1 1 calc R U . . .
C141 C 1.0238(4) 0.1601(3) 0.7496(3) 0.0538(10) Uani 1 1 d . . . . .
H141 H 1.0690 0.1451 0.8069 0.065 Uiso 1 1 calc R U . . .
C151 C 1.0780(3) 0.1265(3) 0.6781(3) 0.0502(9) Uani 1 1 d . . . . .
H151 H 1.1598 0.0876 0.6853 0.060 Uiso 1 1 calc R U . . .
C161 C 1.0141(4) 0.1489(3) 0.5956(3) 0.0471(8) Uani 1 1 d . . . . .
H161 H 1.0524 0.1266 0.5455 0.057 Uiso 1 1 calc R U . . .
C171 C 0.8933(3) 0.2043(3) 0.5851(2) 0.0353(7) Uani 1 1 d . . . . .
H171 H 0.8484 0.2181 0.5274 0.042 Uiso 1 1 calc R U . . .
N12 N 0.6060(2) 0.35365(17) 0.38816(13) 0.0190(4) Uani 1 1 d . . . . .
N22 N 0.3666(2) 0.35133(17) 0.32366(13) 0.0200(4) Uani 1 1 d . . . . .
C22 C 0.4770(3) 0.3815(2) 0.40052(16) 0.0217(5) Uani 1 1 d . . . . .
C32 C 0.4272(3) 0.2969(2) 0.26050(16) 0.0193(5) Uani 1 1 d . . . . .
C42 C 0.5757(3) 0.2983(2) 0.30148(15) 0.0176(5) Uani 1 1 d . . . . .
C52 C 0.2111(3) 0.3720(2) 0.30525(18) 0.0289(6) Uani 1 1 d . . . . .
H52A H 0.1610 0.3475 0.3518 0.043 Uiso 1 1 calc R U . . .
H52B H 0.1536 0.3294 0.2470 0.043 Uiso 1 1 calc R U . . .
H52C H 0.2150 0.4529 0.3046 0.043 Uiso 1 1 calc R U . . .
C62 C 0.3337(3) 0.2372(2) 0.17265(16) 0.0237(5) Uani 1 1 d . . . . .
C72 C 0.2733(3) 0.2942(3) 0.10529(19) 0.0356(7) Uani 1 1 d . . . . .
H72 H 0.2911 0.3745 0.1151 0.043 Uiso 1 1 calc R U . . .
C82 C 0.1868(4) 0.2342(3) 0.0237(2) 0.0476(9) Uani 1 1 d . . . . .
H82 H 0.1443 0.2733 -0.0219 0.057 Uiso 1 1 calc R U . . .
C92 C 0.1629(4) 0.1184(3) 0.0090(2) 0.0479(9) Uani 1 1 d . . . . .
H92 H 0.1041 0.0777 -0.0470 0.057 Uiso 1 1 calc R U . . .
C102 C 0.2226(3) 0.0608(3) 0.0740(2) 0.0423(8) Uani 1 1 d . . . . .
H102 H 0.2064 -0.0193 0.0629 0.051 Uiso 1 1 calc R U . . .
C112 C 0.3074(3) 0.1200(2) 0.15667(19) 0.0316(6) Uani 1 1 d . . . . .
H112 H 0.3474 0.0799 0.2023 0.038 Uiso 1 1 calc R U . . .
C122 C 0.6877(3) 0.2465(2) 0.26563(17) 0.0210(5) Uani 1 1 d . . . . .
C132 C 0.6892(3) 0.2387(2) 0.17480(18) 0.0271(6) Uani 1 1 d . . . . .
H132 H 0.6172 0.2683 0.1355 0.033 Uiso 1 1 calc R U . . .
C142 C 0.7946(3) 0.1884(3) 0.1416(2) 0.0361(7) Uani 1 1 d . . . . .
H142 H 0.7946 0.1842 0.0801 0.043 Uiso 1 1 calc R U . . .
C152 C 0.8991(3) 0.1447(2) 0.1975(2) 0.0378(7) Uani 1 1 d . . . . .
H152 H 0.9711 0.1102 0.1747 0.045 Uiso 1 1 calc R U . . .
C162 C 0.8987(3) 0.1512(3) 0.2865(2) 0.0389(7) Uani 1 1 d . . . . .
H162 H 0.9713 0.1213 0.3251 0.047 Uiso 1 1 calc R U . . .
C172 C 0.7932(3) 0.2010(2) 0.32078(19) 0.0291(6) Uani 1 1 d . . . . .
H172 H 0.7936 0.2039 0.3823 0.035 Uiso 1 1 calc R U . . .
Cl13 Cl 0.97211(13) 0.49413(12) 0.10696(9) 0.0821(4) Uani 1 1 d . . . . .
Cl23 Cl 0.66636(12) 0.52626(10) 0.10089(7) 0.0664(3) Uani 1 1 d . . . . .
C13 C 0.8408(4) 0.5197(3) 0.1693(2) 0.0513(9) Uani 1 1 d . . . . .
H13A H 0.8822 0.5920 0.2105 0.062 Uiso 1 1 calc R U . . .
H13B H 0.8250 0.4587 0.2058 0.062 Uiso 1 1 calc R U . . .
O14 O 0.5015(9) -0.0131(6) 0.4816(3) 0.0397(14) Uani 0.5 1 d D . P A -1
C14 C 0.3311(10) 0.0919(7) 0.4044(6) 0.054(2) Uani 0.5 1 d D . P A -1
H14A H 0.2599 0.1412 0.4125 0.082 Uiso 0.5 1 calc R U P A -1
H14B H 0.4133 0.1321 0.3812 0.082 Uiso 0.5 1 calc R U P A -1
H14C H 0.2769 0.0237 0.3620 0.082 Uiso 0.5 1 calc R U P A -1
C24 C 0.3981(7) 0.0585(5) 0.4939(4) 0.0397(15) Uani 0.5 1 d D . P A -1
H24A H 0.4522 0.1270 0.5372 0.048 Uiso 0.5 1 calc R U P A -1
H24B H 0.3155 0.0183 0.5180 0.048 Uiso 0.5 1 calc R U P A -1
C34 C 0.5624(7) -0.0539(5) 0.5610(5) 0.0432(15) Uani 0.5 1 d D . P A -1
H34A H 0.4809 -0.1058 0.5781 0.052 Uiso 0.5 1 calc R U P A -1
H34B H 0.6057 0.0101 0.6104 0.052 Uiso 0.5 1 calc R U P A -1
C44 C 0.6860(10) -0.1158(8) 0.5445(7) 0.062(3) Uani 0.5 1 d D . P A -1
H44A H 0.7289 -0.1443 0.5989 0.093 Uiso 0.5 1 calc R U P A -1
H44B H 0.6422 -0.1794 0.4958 0.093 Uiso 0.5 1 calc R U P A -1
H44C H 0.7666 -0.0638 0.5281 0.093 Uiso 0.5 1 calc R U P A -1
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O1 Fe1 N11 93.02(7) 2_666 .
O1 Fe1 N12 92.37(7) 2_666 .
N11 Fe1 N12 79.58(8) . .
O1 Fe1 Cl1 107.40(5) 2_666 .
N11 Fe1 Cl1 159.32(6) . .
N12 Fe1 Cl1 95.97(6) . .
O1 Fe1 Cl1 105.02(5) 2_666 2_766
N11 Fe1 Cl1 94.69(6) . 2_766
N12 Fe1 Cl1 162.02(6) . 2_766
Cl1 Fe1 Cl1 83.35(2) . 2_766
Fe1 Cl1 Fe1 96.65(2) . 2_766
C1 O1 Fe1 125.87(16) . 2_666
O1 C1 C22 111.6(2) . .
O1 C1 C21 111.5(2) . .
C22 C1 C21 109.3(2) . .
O1 C1 C1 112.1(3) . 2_666
C22 C1 C1 106.3(3) . 2_666
C21 C1 C1 105.8(2) . 2_666
C21 N11 C41 107.2(2) . .
C21 N11 Fe1 110.39(16) . .
C41 N11 Fe1 138.00(16) . .
C21 N21 C31 107.6(2) . .
C21 N21 C51 128.8(2) . .
C31 N21 C51 123.6(2) . .
N11 C21 N21 110.2(2) . .
N11 C21 C1 123.8(2) . .
N21 C21 C1 126.0(2) . .
C41 C31 N21 106.3(2) . .
C41 C31 C61 131.8(2) . .
N21 C31 C61 121.7(2) . .
C31 C41 N11 108.6(2) . .
C31 C41 C121 129.7(2) . .
N11 C41 C121 121.4(2) . .
N21 C51 H51A 109.5 . .
N21 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N21 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C71 C61 C111 118.8(3) . .
C71 C61 C31 120.5(2) . .
C111 C61 C31 120.7(2) . .
C61 C71 C81 120.3(3) . .
C61 C71 H71 119.8 . .
C81 C71 H71 119.8 . .
C91 C81 C71 120.4(3) . .
C91 C81 H81 119.8 . .
C71 C81 H81 119.8 . .
C81 C91 C101 119.9(3) . .
C81 C91 H91 120.0 . .
C101 C91 H91 120.0 . .
C91 C101 C111 119.9(3) . .
C91 C101 H101 120.0 . .
C111 C101 H101 120.0 . .
C61 C111 C101 120.6(3) . .
C61 C111 H111 119.7 . .
C101 C111 H111 119.7 . .
C171 C121 C131 117.6(3) . .
C171 C121 C41 119.5(2) . .
C131 C121 C41 122.8(3) . .
C141 C131 C121 120.3(3) . .
C141 C131 H131 119.9 . .
C121 C131 H131 119.9 . .
C151 C141 C131 121.1(3) . .
C151 C141 H141 119.4 . .
C131 C141 H141 119.4 . .
C141 C151 C161 119.6(3) . .
C141 C151 H151 120.2 . .
C161 C151 H151 120.2 . .
C151 C161 C171 120.0(3) . .
C151 C161 H161 120.0 . .
C171 C161 H161 120.0 . .
C121 C171 C161 121.3(3) . .
C121 C171 H171 119.3 . .
C161 C171 H171 119.3 . .
C22 N12 C42 107.05(19) . .
C22 N12 Fe1 110.02(15) . .
C42 N12 Fe1 139.50(16) . .
C22 N22 C32 107.48(19) . .
C22 N22 C52 128.8(2) . .
C32 N22 C52 123.7(2) . .
N12 C22 N22 110.3(2) . .
N12 C22 C1 124.1(2) . .
N22 C22 C1 125.5(2) . .
C42 C32 N22 106.5(2) . .
C42 C32 C62 130.1(2) . .
N22 C32 C62 122.8(2) . .
C32 C42 N12 108.6(2) . .
C32 C42 C122 128.5(2) . .
N12 C42 C122 122.8(2) . .
N22 C52 H52A 109.5 . .
N22 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N22 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C112 C62 C72 119.0(2) . .
C112 C62 C32 118.6(2) . .
C72 C62 C32 122.4(2) . .
C82 C72 C62 120.2(3) . .
C82 C72 H72 119.9 . .
C62 C72 H72 119.9 . .
C92 C82 C72 119.9(3) . .
C92 C82 H82 120.1 . .
C72 C82 H82 120.1 . .
C102 C92 C82 120.8(3) . .
C102 C92 H92 119.6 . .
C82 C92 H92 119.6 . .
C92 C102 C112 119.8(3) . .
C92 C102 H102 120.1 . .
C112 C102 H102 120.1 . .
C62 C112 C102 120.2(3) . .
C62 C112 H112 119.9 . .
C102 C112 H112 119.9 . .
C172 C122 C132 118.0(2) . .
C172 C122 C42 120.5(2) . .
C132 C122 C42 121.5(2) . .
C142 C132 C122 120.9(3) . .
C142 C132 H132 119.6 . .
C122 C132 H132 119.6 . .
C152 C142 C132 120.3(3) . .
C152 C142 H142 119.9 . .
C132 C142 H142 119.9 . .
C162 C152 C142 119.6(3) . .
C162 C152 H152 120.2 . .
C142 C152 H152 120.2 . .
C152 C162 C172 120.8(3) . .
C152 C162 H162 119.6 . .
C172 C162 H162 119.6 . .
C122 C172 C162 120.4(3) . .
C122 C172 H172 119.8 . .
C162 C172 H172 119.8 . .
Cl13 C13 Cl23 111.58(19) . .
Cl13 C13 H13A 109.3 . .
Cl23 C13 H13A 109.3 . .
Cl13 C13 H13B 109.3 . .
Cl23 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
C34 O14 C24 112.8(4) . .
C24 C14 H14A 109.5 . .
C24 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C24 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O14 C24 C14 109.1(6) . .
O14 C24 H24A 109.9 . .
C14 C24 H24A 109.9 . .
O14 C24 H24B 109.9 . .
C14 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
O14 C34 C44 108.8(7) . .
O14 C34 H34A 109.9 . .
C44 C34 H34A 109.9 . .
O14 C34 H34B 109.9 . .
C44 C34 H34B 109.9 . .
H34A C34 H34B 108.3 . .
C34 C44 H44A 109.5 . .
C34 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C34 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.9368(16) 2_666
Fe1 N11 2.142(2) .
Fe1 N12 2.1648(19) .
Fe1 Cl1 2.4158(7) .
Fe1 Cl1 2.4687(6) 2_766
Cl1 Fe1 2.4687(6) 2_766
O1 C1 1.368(3) .
O1 Fe1 1.9368(16) 2_666
C1 C22 1.558(4) .
C1 C21 1.561(4) .
C1 C1 1.597(5) 2_666
N11 C21 1.331(3) .
N11 C41 1.382(3) .
N21 C21 1.354(3) .
N21 C31 1.389(3) .
N21 C51 1.471(3) .
C31 C41 1.370(3) .
C31 C61 1.482(3) .
C41 C121 1.469(3) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C61 C71 1.382(4) .
C61 C111 1.382(4) .
C71 C81 1.386(4) .
C71 H71 0.9500 .
C81 C91 1.366(5) .
C81 H81 0.9500 .
C91 C101 1.375(5) .
C91 H91 0.9500 .
C101 C111 1.388(4) .
C101 H101 0.9500 .
C111 H111 0.9500 .
C121 C171 1.384(4) .
C121 C131 1.394(4) .
C131 C141 1.385(4) .
C131 H131 0.9500 .
C141 C151 1.360(5) .
C141 H141 0.9500 .
C151 C161 1.369(5) .
C151 H151 0.9500 .
C161 C171 1.387(4) .
C161 H161 0.9500 .
C171 H171 0.9500 .
N12 C22 1.333(3) .
N12 C42 1.383(3) .
N22 C22 1.358(3) .
N22 C32 1.386(3) .
N22 C52 1.468(3) .
C32 C42 1.374(3) .
C32 C62 1.478(3) .
C42 C122 1.468(3) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C62 C112 1.389(4) .
C62 C72 1.390(4) .
C72 C82 1.390(4) .
C72 H72 0.9500 .
C82 C92 1.373(5) .
C82 H82 0.9500 .
C92 C102 1.367(5) .
C92 H92 0.9500 .
C102 C112 1.393(4) .
C102 H102 0.9500 .
C112 H112 0.9500 .
C122 C172 1.387(4) .
C122 C132 1.404(4) .
C132 C142 1.388(4) .
C132 H132 0.9500 .
C142 C152 1.374(4) .
C142 H142 0.9500 .
C152 C162 1.373(5) .
C152 H152 0.9500 .
C162 C172 1.394(4) .
C162 H162 0.9500 .
C172 H172 0.9500 .
Cl13 C13 1.744(4) .
Cl23 C13 1.746(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
O14 C34 1.421(7) .
O14 C24 1.425(7) .
C14 C24 1.525(7) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C34 C44 1.518(7) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
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_4
Fe1 O1 C1 C22 -118.2(2) 2_666 .
Fe1 O1 C1 C21 119.2(2) 2_666 .
Fe1 O1 C1 C1 0.9(4) 2_666 2_666
C41 N11 C21 N21 3.1(3) . .
Fe1 N11 C21 N21 -157.84(17) . .
C41 N11 C21 C1 -174.9(2) . .
Fe1 N11 C21 C1 24.2(3) . .
C31 N21 C21 N11 -2.6(3) . .
C51 N21 C21 N11 175.9(2) . .
C31 N21 C21 C1 175.3(2) . .
C51 N21 C21 C1 -6.1(4) . .
O1 C1 C21 N11 162.0(2) . .
C22 C1 C21 N11 38.1(3) . .
C1 C1 C21 N11 -75.9(3) 2_666 .
O1 C1 C21 N21 -15.7(4) . .
C22 C1 C21 N21 -139.6(3) . .
C1 C1 C21 N21 106.4(3) 2_666 .
C21 N21 C31 C41 1.0(3) . .
C51 N21 C31 C41 -177.6(2) . .
C21 N21 C31 C61 -174.8(2) . .
C51 N21 C31 C61 6.6(4) . .
N21 C31 C41 N11 0.8(3) . .
C61 C31 C41 N11 176.0(2) . .
N21 C31 C41 C121 -172.1(2) . .
C61 C31 C41 C121 3.1(5) . .
C21 N11 C41 C31 -2.4(3) . .
Fe1 N11 C41 C31 150.4(2) . .
C21 N11 C41 C121 171.2(2) . .
Fe1 N11 C41 C121 -36.0(4) . .
C41 C31 C61 C71 96.5(4) . .
N21 C31 C61 C71 -88.9(3) . .
C41 C31 C61 C111 -84.9(4) . .
N21 C31 C61 C111 89.7(3) . .
C111 C61 C71 C81 0.3(5) . .
C31 C61 C71 C81 179.0(3) . .
C61 C71 C81 C91 -1.0(6) . .
C71 C81 C91 C101 1.1(6) . .
C81 C91 C101 C111 -0.4(5) . .
C71 C61 C111 C101 0.4(4) . .
C31 C61 C111 C101 -178.3(3) . .
C91 C101 C111 C61 -0.3(5) . .
C31 C41 C121 C171 148.8(3) . .
N11 C41 C121 C171 -23.3(4) . .
C31 C41 C121 C131 -29.1(4) . .
N11 C41 C121 C131 158.7(3) . .
C171 C121 C131 C141 0.9(4) . .
C41 C121 C131 C141 178.9(3) . .
C121 C131 C141 C151 -0.6(5) . .
C131 C141 C151 C161 0.6(6) . .
C141 C151 C161 C171 -0.9(5) . .
C131 C121 C171 C161 -1.2(4) . .
C41 C121 C171 C161 -179.3(3) . .
C151 C161 C171 C121 1.2(5) . .
C42 N12 C22 N22 -3.1(3) . .
Fe1 N12 C22 N22 160.27(16) . .
C42 N12 C22 C1 174.1(2) . .
Fe1 N12 C22 C1 -22.5(3) . .
C32 N22 C22 N12 2.8(3) . .
C52 N22 C22 N12 -175.8(2) . .
C32 N22 C22 C1 -174.4(2) . .
C52 N22 C22 C1 7.0(4) . .
O1 C1 C22 N12 -162.5(2) . .
C21 C1 C22 N12 -38.7(3) . .
C1 C1 C22 N12 75.0(3) 2_666 .
O1 C1 C22 N22 14.3(4) . .
C21 C1 C22 N22 138.1(2) . .
C1 C1 C22 N22 -108.2(3) 2_666 .
C22 N22 C32 C42 -1.3(3) . .
C52 N22 C32 C42 177.4(2) . .
C22 N22 C32 C62 170.7(2) . .
C52 N22 C32 C62 -10.6(4) . .
N22 C32 C42 N12 -0.6(3) . .
C62 C32 C42 N12 -171.8(2) . .
N22 C32 C42 C122 176.3(2) . .
C62 C32 C42 C122 5.1(4) . .
C22 N12 C42 C32 2.3(3) . .
Fe1 N12 C42 C32 -153.3(2) . .
C22 N12 C42 C122 -174.9(2) . .
Fe1 N12 C42 C122 29.6(4) . .
C42 C32 C62 C112 60.5(4) . .
N22 C32 C62 C112 -109.4(3) . .
C42 C32 C62 C72 -118.6(3) . .
N22 C32 C62 C72 71.5(4) . .
C112 C62 C72 C82 0.6(4) . .
C32 C62 C72 C82 179.6(3) . .
C62 C72 C82 C92 -1.0(5) . .
C72 C82 C92 C102 0.3(5) . .
C82 C92 C102 C112 0.8(5) . .
C72 C62 C112 C102 0.5(4) . .
C32 C62 C112 C102 -178.6(2) . .
C92 C102 C112 C62 -1.2(4) . .
C32 C42 C122 C172 -144.6(3) . .
N12 C42 C122 C172 31.9(4) . .
C32 C42 C122 C132 33.8(4) . .
N12 C42 C122 C132 -149.7(2) . .
C172 C122 C132 C142 -0.8(4) . .
C42 C122 C132 C142 -179.3(2) . .
C122 C132 C142 C152 0.3(4) . .
C132 C142 C152 C162 -0.1(4) . .
C142 C152 C162 C172 0.3(4) . .
C132 C122 C172 C162 1.1(4) . .
C42 C122 C172 C162 179.5(2) . .
C152 C162 C172 C122 -0.9(4) . .
C34 O14 C24 C14 -176.4(7) . .
C24 O14 C34 C44 -172.5(7) . .
