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#$Date: 2021-11-29 11:46:09 +0200 (Mon, 29 Nov 2021) $
#$Revision: 270911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565421.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_1565421
loop_
_publ_author_name
'Cheng, Wenqian'
'Shi, Xiaoling'
'Zhang, Yu'
'Jian, Yajun'
'Zhang, Guofang'
_publ_section_title
;
 Novel ferrocene-based 1,2,3-triazolyl compounds: Synthesis,
 anti-migration properties and catalytic effects on oxidizers during
 combustion
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119374
_journal_paper_doi               10.1016/j.ica.2019.119374
_journal_volume                  502
_journal_year                    2020
_chemical_formula_sum            'C37 H34 Cl2 Fe2 N6 O4'
_chemical_formula_weight         809.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.257(7)
_cell_angle_beta                 114.876(7)
_cell_angle_gamma                104.537(7)
_cell_formula_units_Z            2
_cell_length_a                   12.137(3)
_cell_length_b                   12.766(2)
_cell_length_c                   13.384(3)
_cell_measurement_reflns_used    13596
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.72
_cell_volume                     1746.2(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20255
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.119
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.7038
_refine_diff_density_max         1.958
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0560
_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)+(0.0804P)²+4.4272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6172
_reflns_number_total             6796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            16.cif
_cod_data_source_block           1
_cod_original_cell_volume        1746.2(6)
_cod_database_code               1565421
_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.
;
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.904
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 -0.67927(4) 0.77016(4) 0.41918(4) 0.02590(15) Uani 1 1 d . . . . .
Fe2 Fe 1.24357(4) 1.35950(4) 1.07926(4) 0.02346(15) Uani 1 1 d . . . . .
O1 O 0.0683(2) 0.8424(2) 0.6317(2) 0.0318(5) Uani 1 1 d . . . . .
O2 O 0.0631(3) 0.9152(3) 0.7911(3) 0.0500(7) Uani 1 1 d . . . . .
O3 O 0.4992(3) 1.0353(3) 0.8313(3) 0.0480(7) Uani 1 1 d . . . . .
O4 O 0.3315(3) 0.9187(3) 0.8334(3) 0.0544(8) Uani 1 1 d . . . . .
N1 N -0.3300(3) 0.6758(2) 0.5497(2) 0.0225(5) Uani 1 1 d . . . . .
N2 N -0.3324(3) 0.5778(2) 0.4950(3) 0.0333(6) Uani 1 1 d . . . . .
N3 N -0.2122(3) 0.5902(2) 0.5176(3) 0.0330(6) Uani 1 1 d . . . . .
N4 N 0.6920(3) 0.9391(2) 0.7768(3) 0.0324(6) Uani 1 1 d . . . . .
N5 N 0.8054(3) 0.9833(2) 0.7823(2) 0.0308(6) Uani 1 1 d . . . . .
N6 N 0.8776(3) 1.0695(2) 0.8789(2) 0.0277(6) Uani 1 1 d . . . . .
C1 C -0.5164(3) 0.7344(3) 0.4485(3) 0.0237(6) Uani 1 1 d . . . . .
C2 C -0.6186(3) 0.6703(3) 0.3356(3) 0.0290(7) Uani 1 1 d . . . . .
H2 H -0.6560 0.5861 0.3055 0.035 Uiso 1 1 calc R U . . .
C3 C -0.6588(4) 0.7479(3) 0.2745(3) 0.0351(8) Uani 1 1 d . . . . .
H3 H -0.7298 0.7277 0.1938 0.042 Uiso 1 1 calc R U . . .
C4 C -0.5816(4) 0.8585(3) 0.3480(3) 0.0364(8) Uani 1 1 d . . . . .
H4 H -0.5888 0.9300 0.3282 0.044 Uiso 1 1 calc R U . . .
C5 C -0.4927(3) 0.8508(3) 0.4547(3) 0.0281(7) Uani 1 1 d . . . . .
H5 H -0.4265 0.9158 0.5231 0.034 Uiso 1 1 calc R U . . .
C6 C -0.7174(6) 0.7491(9) 0.5499(5) 0.088(3) Uani 1 1 d . . . . .
H6 H -0.6638 0.7258 0.6169 0.106 Uiso 1 1 calc R U . . .
C7 C -0.8219(6) 0.6733(4) 0.4435(7) 0.082(2) Uani 1 1 d . . . . .
H7 H -0.8583 0.5891 0.4224 0.098 Uiso 1 1 calc R U . . .
C8 C -0.8679(4) 0.7464(5) 0.3764(4) 0.0572(12) Uani 1 1 d . . . . .
H8 H -0.9430 0.7237 0.2975 0.069 Uiso 1 1 calc R U . . .
C9 C -0.7884(5) 0.8559(4) 0.4466(6) 0.0615(14) Uani 1 1 d . . . . .
H9 H -0.7957 0.9258 0.4231 0.074 Uiso 1 1 calc R U . . .
C10 C -0.7000(6) 0.8553(7) 0.5456(5) 0.0788(19) Uani 1 1 d . . . . .
H10 H -0.6322 0.9238 0.6090 0.095 Uiso 1 1 calc R U . . .
C11 C -0.4495(3) 0.6888(3) 0.5439(3) 0.0259(6) Uani 1 1 d . . . . .
H11A H -0.4280 0.7401 0.6175 0.031 Uiso 1 1 calc R U . . .
H11B H -0.5091 0.6144 0.5340 0.031 Uiso 1 1 calc R U . . .
C12 C -0.2083(3) 0.7515(3) 0.6080(3) 0.0239(6) Uani 1 1 d . . . . .
H12 H -0.1806 0.8268 0.6532 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1334(3) 0.6958(3) 0.5876(3) 0.0259(6) Uani 1 1 d . . . . .
C14 C 0.0099(3) 0.7291(3) 0.6345(3) 0.0348(8) Uani 1 1 d . . . . .
H14A H 0.0494 0.7253 0.7148 0.042 Uiso 1 1 calc R U . . .
H14B H 0.0288 0.6746 0.5892 0.042 Uiso 1 1 calc R U . . .
C15 C 0.0978(4) 0.9244(4) 0.7191(3) 0.0413(9) Uani 1 1 d . . . . .
C16 C 0.1765(4) 1.0359(3) 0.7142(3) 0.0348(8) Uani 1 1 d . . . . .
C17 C 0.1037(4) 1.0996(4) 0.6597(4) 0.0488(10) Uani 1 1 d . . . . .
H17 H 0.0121 1.0705 0.6269 0.059 Uiso 1 1 calc R U . . .
C18 C 0.1624(5) 1.2036(4) 0.6527(4) 0.0495(10) Uani 1 1 d . . . . .
H18 H 0.1120 1.2464 0.6165 0.059 Uiso 1 1 calc R U . . .
C19 C 0.2967(5) 1.2452(4) 0.6996(4) 0.0510(11) Uani 1 1 d . . . . .
H19 H 0.3385 1.3173 0.6964 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3683(4) 1.1824(4) 0.7500(4) 0.0469(10) Uani 1 1 d . . . . .
H20 H 0.4595 1.2103 0.7794 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3100(4) 1.0790(4) 0.7590(3) 0.0412(9) Uani 1 1 d . . . . .
C22 C 0.3797(4) 1.0022(3) 0.8108(3) 0.0399(9) Uani 1 1 d . . . . .
C23 C 0.5759(4) 0.9696(3) 0.8873(3) 0.0344(8) Uani 1 1 d . . . . .
H23A H 0.5248 0.8880 0.8533 0.041 Uiso 1 1 calc R U . . .
H23B H 0.6025 0.9895 0.9704 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6920(3) 0.9970(3) 0.8696(3) 0.0283(7) Uani 1 1 d . . . . .
C25 C 0.8110(3) 1.0806(3) 0.9357(3) 0.0306(7) Uani 1 1 d . . . . .
H25 H 0.8397 1.1345 1.0063 0.037 Uiso 1 1 calc R U . . .
C26 C 1.0141(3) 1.1335(3) 0.9114(3) 0.0342(8) Uani 1 1 d . . . . .
H26 H 1.0199 1.1454 0.8420 0.041 Uiso 1 1 calc R U . . .
H26B H 1.0695 1.0894 0.9448 0.041 Uiso 1 1 calc R U . . .
C27 C 1.0614(3) 1.2454(3) 0.9969(3) 0.0270(7) Uani 1 1 d . . . . .
C28 C 1.0597(3) 1.3508(3) 0.9740(3) 0.0316(7) Uani 1 1 d . . . . .
H28 H 1.0280 1.3646 0.8967 0.038 Uiso 1 1 calc R U . . .
C29 C 1.1129(3) 1.4335(3) 1.0813(3) 0.0326(7) Uani 1 1 d . . . . .
H29 H 1.1257 1.5157 1.0926 0.039 Uiso 1 1 calc R U . . .
C30 C 1.1447(3) 1.3788(3) 1.1691(3) 0.0301(7) Uani 1 1 d . . . . .
H30 H 1.1847 1.4159 1.2532 0.036 Uiso 1 1 calc R U . . .
C31 C 1.1131(3) 1.2633(3) 1.1176(3) 0.0285(7) Uani 1 1 d . . . . .
H31 H 1.1260 1.2045 1.1590 0.034 Uiso 1 1 calc R U . . .
C32 C 1.3505(4) 1.2915(4) 1.0243(4) 0.0467(10) Uani 1 1 d . . . . .
H32 H 1.3186 1.2155 0.9694 0.056 Uiso 1 1 calc R U . . .
C33 C 1.3495(4) 1.3934(4) 0.9949(4) 0.0495(11) Uani 1 1 d . . . . .
H33 H 1.3161 1.4019 0.9154 0.059 Uiso 1 1 calc R U . . .
C34 C 1.4034(4) 1.4815(4) 1.0977(4) 0.0445(9) Uani 1 1 d . . . . .
H34 H 1.4145 1.5629 1.1035 0.053 Uiso 1 1 calc R U . . .
C35 C 1.4390(3) 1.4337(3) 1.1911(3) 0.0345(8) Uani 1 1 d . . . . .
H35 H 1.4790 1.4756 1.2740 0.041 Uiso 1 1 calc R U . . .
C36 C 1.4056(4) 1.3166(3) 1.1464(3) 0.0368(8) Uani 1 1 d . . . . .
H36 H 1.4191 1.2611 1.1921 0.044 Uiso 1 1 calc R U . . .
C37 C 0.7074(4) 1.3553(4) 1.1473(4) 0.0490(10) Uani 1 1 d . . . . .
H37A H 0.6262 1.3638 1.0936 0.059 Uiso 1 1 d R U . A .
H37B H 0.6846 1.2802 1.1602 0.059 Uiso 1 1 d R U . . .
Cl1 Cl 0.7726(3) 1.4541(3) 1.2757(2) 0.0534(8) Uani 0.693(13) 1 d . . P A 1
Cl2 Cl 0.8164(3) 1.3673(4) 1.0884(4) 0.0620(11) Uani 0.693(13) 1 d . . P A 1
Cl1' Cl 0.8300(19) 1.4795(6) 1.2598(10) 0.121(7) Uani 0.307(13) 1 d . . P A 2
Cl2' Cl 0.745(3) 1.3165(14) 1.0459(10) 0.122(6) Uani 0.307(13) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
C10 Fe1 C6 38.5(3) . .
C10 Fe1 C9 37.8(3) . .
C6 Fe1 C9 64.3(3) . .
C10 Fe1 C1 122.7(2) . .
C6 Fe1 C1 108.04(18) . .
C9 Fe1 C1 157.2(2) . .
C10 Fe1 C7 67.8(3) . .
C6 Fe1 C7 41.2(3) . .
C9 Fe1 C7 67.41(19) . .
C1 Fe1 C7 122.28(19) . .
C10 Fe1 C8 66.9(2) . .
C6 Fe1 C8 67.5(2) . .
C9 Fe1 C8 40.2(2) . .
C1 Fe1 C8 159.95(19) . .
C7 Fe1 C8 41.3(2) . .
C10 Fe1 C4 119.1(2) . .
C6 Fe1 C4 153.0(3) . .
C9 Fe1 C4 107.69(19) . .
C1 Fe1 C4 68.79(14) . .
C7 Fe1 C4 162.9(3) . .
C8 Fe1 C4 124.38(19) . .
C10 Fe1 C2 161.2(3) . .
C6 Fe1 C2 127.8(3) . .
C9 Fe1 C2 160.4(2) . .
C1 Fe1 C2 41.16(13) . .
C7 Fe1 C2 110.29(17) . .
C8 Fe1 C2 124.98(17) . .
C4 Fe1 C2 68.48(14) . .
C10 Fe1 C3 155.2(3) . .
C6 Fe1 C3 165.5(3) . .
C9 Fe1 C3 123.9(2) . .
C1 Fe1 C3 68.96(14) . .
C7 Fe1 C3 127.5(2) . .
C8 Fe1 C3 110.09(18) . .
C4 Fe1 C3 40.51(15) . .
C2 Fe1 C3 40.79(14) . .
C10 Fe1 C5 105.2(2) . .
C6 Fe1 C5 119.4(2) . .
C9 Fe1 C5 121.86(17) . .
C1 Fe1 C5 40.86(12) . .
C7 Fe1 C5 156.2(3) . .
C8 Fe1 C5 158.83(19) . .
C4 Fe1 C5 40.56(15) . .
C2 Fe1 C5 68.57(13) . .
C3 Fe1 C5 68.29(15) . .
C27 Fe2 C32 106.52(16) . .
C27 Fe2 C28 41.07(14) . .
C32 Fe2 C28 123.91(16) . .
C27 Fe2 C31 40.98(13) . .
C32 Fe2 C31 121.05(17) . .
C28 Fe2 C31 68.61(14) . .
C27 Fe2 C36 123.40(15) . .
C32 Fe2 C36 40.99(17) . .
C28 Fe2 C36 160.74(15) . .
C31 Fe2 C36 107.00(15) . .
C27 Fe2 C29 68.94(14) . .
C32 Fe2 C29 161.20(17) . .
C28 Fe2 C29 40.87(14) . .
C31 Fe2 C29 68.26(14) . .
C36 Fe2 C29 156.70(16) . .
C27 Fe2 C33 121.06(16) . .
C32 Fe2 C33 40.4(2) . .
C28 Fe2 C33 107.78(17) . .
C31 Fe2 C33 156.64(17) . .
C36 Fe2 C33 68.37(18) . .
C29 Fe2 C33 125.06(18) . .
C27 Fe2 C34 157.06(16) . .
C32 Fe2 C34 68.16(19) . .
C28 Fe2 C34 122.03(16) . .
C31 Fe2 C34 161.04(16) . .
C36 Fe2 C34 68.15(18) . .
C29 Fe2 C34 108.50(17) . .
C33 Fe2 C34 40.49(18) . .
C27 Fe2 C30 68.59(13) . .
C32 Fe2 C30 156.63(18) . .
C28 Fe2 C30 68.33(14) . .
C31 Fe2 C30 40.36(13) . .
C36 Fe2 C30 121.28(15) . .
C29 Fe2 C30 40.40(15) . .
C33 Fe2 C30 161.70(18) . .
C34 Fe2 C30 125.16(16) . .
C27 Fe2 C35 160.36(15) . .
C32 Fe2 C35 68.11(16) . .
C28 Fe2 C35 157.55(15) . .
C31 Fe2 C35 124.23(15) . .
C36 Fe2 C35 40.27(15) . .
C29 Fe2 C35 122.19(15) . .
C33 Fe2 C35 67.95(17) . .
C34 Fe2 C35 40.39(16) . .
C30 Fe2 C35 108.39(14) . .
C15 O1 C14 115.9(3) . .
C22 O3 C23 116.2(3) . .
N2 N1 C12 110.9(3) . .
N2 N1 C11 120.7(3) . .
C12 N1 C11 128.4(3) . .
N3 N2 N1 107.2(3) . .
N2 N3 C13 109.0(3) . .
N5 N4 C24 108.9(3) . .
N4 N5 N6 107.3(3) . .
C25 N6 N5 110.7(3) . .
C25 N6 C26 129.4(3) . .
N5 N6 C26 119.8(3) . .
C5 C1 C2 107.6(3) . .
C5 C1 C11 125.7(3) . .
C2 C1 C11 126.6(3) . .
C5 C1 Fe1 70.28(19) . .
C2 C1 Fe1 69.91(19) . .
C11 C1 Fe1 123.7(2) . .
C3 C2 C1 107.7(3) . .
C3 C2 Fe1 69.6(2) . .
C1 C2 Fe1 68.93(18) . .
C3 C2 H2 126.1 . .
C1 C2 H2 126.1 . .
Fe1 C2 H2 126.1 . .
C4 C3 C2 108.2(3) . .
C4 C3 Fe1 69.7(2) . .
C2 C3 Fe1 69.6(2) . .
C4 C3 H3 125.9 . .
C2 C3 H3 125.9 . .
Fe1 C3 H3 125.9 . .
C3 C4 C5 108.4(3) . .
C3 C4 Fe1 69.8(2) . .
C5 C4 Fe1 70.0(2) . .
C3 C4 H4 125.8 . .
C5 C4 H4 125.8 . .
Fe1 C4 H4 125.8 . .
C4 C5 C1 108.1(3) . .
C4 C5 Fe1 69.5(2) . .
C1 C5 Fe1 68.86(18) . .
C4 C5 H5 125.9 . .
C1 C5 H5 125.9 . .
Fe1 C5 H5 125.9 . .
C10 C6 C7 110.0(5) . .
C10 C6 Fe1 70.5(3) . .
C7 C6 Fe1 69.8(3) . .
C10 C6 H6 125.0 . .
C7 C6 H6 125.0 . .
Fe1 C6 H6 125.0 . .
C6 C7 C8 104.0(5) . .
C6 C7 Fe1 69.0(3) . .
C8 C7 Fe1 69.4(3) . .
C6 C7 H7 127.9 . .
C8 C7 H7 127.9 . .
Fe1 C7 H7 127.9 . .
C9 C8 C7 105.3(5) . .
C9 C8 Fe1 69.4(3) . .
C7 C8 Fe1 69.2(2) . .
C9 C8 H8 127.3 . .
C7 C8 H8 127.3 . .
Fe1 C8 H8 127.3 . .
C10 C9 C8 111.4(5) . .
C10 C9 Fe1 70.8(3) . .
C8 C9 Fe1 70.4(3) . .
C10 C9 H9 124.3 . .
C8 C9 H9 124.3 . .
Fe1 C9 H9 124.3 . .
C9 C10 C6 109.2(6) . .
C9 C10 Fe1 71.4(3) . .
C6 C10 Fe1 71.0(4) . .
C9 C10 H10 125.4 . .
C6 C10 H10 125.4 . .
Fe1 C10 H10 125.4 . .
N1 C11 C1 112.9(3) . .
N1 C11 H11A 109.0 . .
C1 C11 H11A 109.0 . .
N1 C11 H11B 109.0 . .
C1 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N1 C12 C13 104.9(3) . .
N1 C12 H12 127.6 . .
C13 C12 H12 127.6 . .
N3 C13 C12 108.2(3) . .
N3 C13 C14 120.1(3) . .
C12 C13 C14 131.6(3) . .
O1 C14 C13 112.4(3) . .
O1 C14 H14A 109.1 . .
C13 C14 H14A 109.1 . .
O1 C14 H14B 109.1 . .
C13 C14 H14B 109.1 . .
H14A C14 H14B 107.9 . .
O2 C15 O1 125.2(4) . .
O2 C15 C16 124.6(4) . .
O1 C15 C16 110.2(3) . .
C21 C16 C17 118.4(4) . .
C21 C16 C15 126.6(4) . .
C17 C16 C15 115.0(3) . .
C18 C17 C16 121.2(4) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C17 C18 C19 119.1(4) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
C20 C19 C18 120.1(4) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C20 C21 120.9(4) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C20 C21 C16 120.2(4) . .
C20 C21 C22 125.1(4) . .
C16 C21 C22 114.6(4) . .
O4 C22 O3 122.7(4) . .
O4 C22 C21 124.9(4) . .
O3 C22 C21 112.5(3) . .
O3 C23 C24 107.1(3) . .
O3 C23 H23A 110.3 . .
C24 C23 H23A 110.3 . .
O3 C23 H23B 110.3 . .
C24 C23 H23B 110.3 . .
H23A C23 H23B 108.5 . .
N4 C24 C25 108.2(3) . .
N4 C24 C23 122.2(3) . .
C25 C24 C23 129.6(3) . .
N6 C25 C24 104.9(3) . .
N6 C25 H25 127.5 . .
C24 C25 H25 127.5 . .
N6 C26 C27 110.5(3) . .
N6 C26 H26 109.6 . .
C27 C26 H26 109.6 . .
N6 C26 H26B 109.6 . .
C27 C26 H26B 109.6 . .
H26 C26 H26B 108.1 . .
C31 C27 C28 107.7(3) . .
C31 C27 C26 124.8(3) . .
C28 C27 C26 127.4(3) . .
C31 C27 Fe2 70.15(19) . .
C28 C27 Fe2 70.09(19) . .
C26 C27 Fe2 126.7(2) . .
C27 C28 C29 107.7(3) . .
C27 C28 Fe2 68.84(19) . .
C29 C28 Fe2 69.8(2) . .
C27 C28 H28 126.1 . .
C29 C28 H28 126.1 . .
Fe2 C28 H28 126.1 . .
C30 C29 C28 107.9(3) . .
C30 C29 Fe2 70.1(2) . .
C28 C29 Fe2 69.3(2) . .
C30 C29 H29 126.0 . .
C28 C29 H29 126.0 . .
Fe2 C29 H29 126.0 . .
C31 C30 C29 108.3(3) . .
C31 C30 Fe2 69.29(19) . .
C29 C30 Fe2 69.5(2) . .
C31 C30 H30 125.8 . .
C29 C30 H30 125.8 . .
Fe2 C30 H30 125.8 . .
C30 C31 C27 108.3(3) . .
C30 C31 Fe2 70.35(19) . .
C27 C31 Fe2 68.87(19) . .
C30 C31 H31 125.9 . .
C27 C31 H31 125.9 . .
Fe2 C31 H31 125.9 . .
C33 C32 C36 107.9(4) . .
C33 C32 Fe2 70.1(2) . .
C36 C32 Fe2 69.6(2) . .
C33 C32 H32 126.0 . .
C36 C32 H32 126.0 . .
Fe2 C32 H32 126.0 . .
C32 C33 C34 108.1(4) . .
C32 C33 Fe2 69.5(2) . .
C34 C33 Fe2 70.0(2) . .
C32 C33 H33 125.9 . .
C34 C33 H33 125.9 . .
Fe2 C33 H33 125.9 . .
C33 C34 C35 107.9(4) . .
C33 C34 Fe2 69.6(2) . .
C35 C34 Fe2 70.0(2) . .
C33 C34 H34 126.1 . .
C35 C34 H34 126.1 . .
Fe2 C34 H34 126.1 . .
C36 C35 C34 108.3(3) . .
C36 C35 Fe2 69.2(2) . .
C34 C35 Fe2 69.6(2) . .
C36 C35 H35 125.9 . .
C34 C35 H35 125.9 . .
Fe2 C35 H35 125.9 . .
C35 C36 C32 107.8(4) . .
C35 C36 Fe2 70.5(2) . .
C32 C36 Fe2 69.4(2) . .
C35 C36 H36 126.1 . .
C32 C36 H36 126.1 . .
Fe2 C36 H36 126.1 . .
Cl1 C37 Cl2 112.2(3) . .
Cl2' C37 Cl1' 113.1(7) . .
Cl2' C37 H37A 94.2 . .
Cl1 C37 H37A 108.4 . .
Cl2 C37 H37A 110.4 . .
Cl1' C37 H37A 117.1 . .
Cl2' C37 H37B 96.2 . .
Cl1 C37 H37B 107.4 . .
Cl2 C37 H37B 110.5 . .
Cl1' C37 H37B 122.9 . .
H37A C37 H37B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C10 2.019(5) .
Fe1 C6 2.025(5) .
Fe1 C9 2.027(4) .
Fe1 C1 2.030(3) .
Fe1 C7 2.036(4) .
Fe1 C8 2.039(4) .
Fe1 C4 2.043(4) .
Fe1 C2 2.043(3) .
Fe1 C3 2.043(4) .
Fe1 C5 2.049(3) .
Fe2 C27 2.024(3) .
Fe2 C32 2.041(4) .
Fe2 C28 2.041(3) .
Fe2 C31 2.041(3) .
Fe2 C36 2.043(4) .
Fe2 C29 2.047(3) .
Fe2 C33 2.049(4) .
Fe2 C34 2.054(4) .
Fe2 C30 2.055(3) .
Fe2 C35 2.059(4) .
O1 C15 1.304(5) .
O1 C14 1.456(4) .
O2 C15 1.213(5) .
O3 C22 1.297(5) .
O3 C23 1.455(4) .
O4 C22 1.224(5) .
N1 N2 1.342(4) .
N1 C12 1.350(4) .
N1 C11 1.472(4) .
N2 N3 1.320(4) .
N3 C13 1.359(4) .
N4 N5 1.316(4) .
N4 C24 1.351(5) .
N5 N6 1.343(4) .
N6 C25 1.340(5) .
N6 C26 1.487(4) .
C1 C5 1.424(4) .
C1 C2 1.432(4) .
C1 C11 1.486(4) .
C2 C3 1.424(5) .
C2 H2 1.0000 .
C3 C4 1.415(5) .
C3 H3 1.0000 .
C4 C5 1.418(5) .
C4 H4 1.0000 .
C5 H5 1.0000 .
C6 C10 1.332(10) .
C6 C7 1.428(10) .
C6 H6 1.0000 .
C7 C8 1.438(8) .
C7 H7 1.0000 .
C8 C9 1.397(7) .
C8 H8 1.0000 .
C9 C10 1.311(9) .
C9 H9 1.0000 .
C10 H10 1.0000 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.373(5) .
C12 H12 0.9500 .
C13 C14 1.494(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.530(6) .
C16 C21 1.388(6) .
C16 C17 1.401(6) .
C17 C18 1.376(6) .
C17 H17 0.9500 .
C18 C19 1.393(7) .
C18 H18 0.9500 .
C19 C20 1.365(7) .
C19 H19 0.9500 .
C20 C21 1.380(6) .
C20 H20 0.9500 .
C21 C22 1.508(6) .
C23 C24 1.491(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.374(5) .
C25 H25 0.9500 .
C26 C27 1.498(4) .
C26 H26 0.9900 .
C26 H26B 0.9900 .
C27 C31 1.423(5) .
C27 C28 1.426(5) .
C28 C29 1.427(5) .
C28 H28 1.0000 .
C29 C30 1.417(5) .
C29 H29 1.0000 .
C30 C31 1.413(5) .
C30 H30 1.0000 .
C31 H31 1.0000 .
C32 C33 1.414(7) .
C32 C36 1.430(6) .
C32 H32 1.0000 .
C33 C34 1.420(6) .
C33 H33 1.0000 .
C34 C35 1.420(6) .
C34 H34 1.0000 .
C35 C36 1.412(5) .
C35 H35 1.0000 .
C36 H36 1.0000 .
C37 Cl2' 1.657(11) .
C37 Cl1 1.704(6) .
C37 Cl2 1.790(5) .
C37 Cl1' 1.800(9) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
