#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/36/2213668.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213668
loop_
_publ_author_name
'Zhou, Xiao-Li'
'Meng, Xiang-Ru'
'Hou, Hong-Wei'
_publ_section_title
;
 A two-dimensional CoII coordination polymer with the ligand
 1,1'-bis[(1H-1,2,4-triazol-1-yl)methyl]ferrocene
;
_journal_coeditor_code           BH2097
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1717
_journal_page_last               m1717
_journal_paper_doi               10.1107/S1600536807024294
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co Fe2 (C8 H8 N3)4 (C2 H6 O) (H2 O)] (Cl O4)2, C6 H6 O'
_chemical_formula_moiety
'C34 H40 Co Fe2 N12 O2 2+ , 2(Cl O4 -), 3C2 H6 O'
_chemical_formula_sum            'C40 H58 Cl2 Co Fe2 N12 O13'
_chemical_formula_weight         1156.51
_chemical_name_systematic
;
poly[[aquabis{μ₂-1,1'-bis[(1H-1,2,4-triazol-1-yl)methyl]\
ferrocene-κ²N⁴:N^4'^}ethanolcobalt(II)] bis(perchlorate)
ethanol trisolvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3708(11)
_cell_length_b                   14.2250(9)
_cell_length_c                   21.2747(14)
_cell_measurement_reflns_used    4968
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.39
_cell_volume                     5242.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27120
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.8174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.534
_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     635
_refine_ls_number_reflns         9696
_refine_ls_number_restraints     720
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0987P)²+5.0582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1896
_reflns_number_gt                6313
_reflns_number_total             9696
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh2097.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213668
_cod_database_fobs_code          2213668
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co1 0.76780(4) 0.47416(4) 0.50420(3) 0.04369(19) Uani d U 1
Fe Fe1 0.99384(4) 0.41748(5) 0.16723(3) 0.0454(2) Uani d U 1
Fe Fe2 0.98856(4) 0.00490(5) 0.66848(3) 0.0572(2) Uani d U 1
Cl Cl1 0.73105(11) 0.25768(14) 0.22650(10) 0.0969(6) Uani d U 1
Cl Cl2 0.79526(10) 0.25124(11) 0.75988(8) 0.0780(4) Uani d U 1
O O1 0.8175(2) 0.5938(2) 0.55053(15) 0.0562(8) Uani d U 1
H H1D 0.7822 0.6420 0.5547 0.084 Uiso d R 1
O O2 0.7185(4) 0.7314(4) 0.5717(3) 0.136(2) Uani d DU 1
H H2D 0.6989 0.7381 0.6053 0.204 Uiso calc R 1
O O3 0.7871(4) 0.2248(5) 0.3956(3) 0.157(3) Uani d DU 1
H H3D 0.7918 0.2335 0.3563 0.236 Uiso d R 1
O O4 0.5688(3) 0.3181(6) 0.4625(3) 0.176(3) Uani d DU 1
H H4D 0.5396 0.3464 0.4862 0.265 Uiso d R 1
O O5 0.6616(5) 0.2462(6) 0.2507(5) 0.204(4) Uani d U 1
O O6 0.7527(4) 0.1720(6) 0.2071(5) 0.204(4) Uani d U 1
O O7 0.7274(6) 0.3137(11) 0.1764(6) 0.324(7) Uani d U 1
O O8 0.7851(7) 0.2927(8) 0.2667(4) 0.257(5) Uani d U 1
O O9 0.8093(3) 0.3400(4) 0.7360(3) 0.130(2) Uani d U 1
O O10 0.8577(4) 0.2163(5) 0.7989(3) 0.159(3) Uani d U 1
O O11 0.7290(3) 0.2535(5) 0.7933(3) 0.143(2) Uani d U 1
O O12 0.7806(5) 0.1913(5) 0.7054(3) 0.162(3) Uani d U 1
O O13 0.7150(2) 0.3602(3) 0.45607(17) 0.0675(10) Uani d U 1
H H1W 0.7436 0.3120 0.4518 0.101 Uiso d R 1
H H2W 0.6720 0.3603 0.4295 0.101 Uiso d R 1
N N1 0.8276(2) 0.5102(3) 0.42227(17) 0.0453(9) Uani d U 1
N N2 0.9179(3) 0.5739(3) 0.36527(18) 0.0625(12) Uani d U 1
N N3 0.8726(2) 0.5145(3) 0.32994(17) 0.0485(9) Uani d U 1
N N4 0.9068(2) 0.1511(3) 0.08487(18) 0.0511(9) Uani d U 1
N N5 0.9494(3) 0.1182(4) 0.0387(2) 0.0713(13) Uani d U 1
N N6 0.8300(2) 0.0581(3) 0.02814(18) 0.0487(9) Uani d U 1
N N7 0.8620(2) 0.3837(3) 0.53572(18) 0.0544(10) Uani d U 1
N N8 0.9633(3) 0.2874(3) 0.5306(2) 0.0655(12) Uani d U 1
N N9 0.9364(2) 0.2847(3) 0.58887(19) 0.0540(10) Uani d U 1
N N10 0.8390(2) -0.0544(3) 0.82146(18) 0.0545(10) Uani d U 1
N N11 0.8619(3) -0.1382(3) 0.8469(2) 0.0640(12) Uani d U 1
N N12 0.7895(2) -0.0588(3) 0.91196(18) 0.0516(10) Uani d U 1
C C1 0.8884(3) 0.5698(4) 0.4198(2) 0.0561(12) Uani d U 1
H H1 0.9075 0.6049 0.4544 0.067 Uiso calc R 1
C C2 0.8196(3) 0.4775(3) 0.3636(2) 0.0482(11) Uani d U 1
H H2A 0.7821 0.4348 0.3486 0.058 Uiso calc R 1
C C3 0.8832(3) 0.5020(4) 0.2620(2) 0.0562(12) Uani d U 1
H H3A 0.8753 0.5618 0.2406 0.067 Uiso calc R 1
H H3B 0.8447 0.4583 0.2441 0.067 Uiso calc R 1
C C4 0.9617(3) 0.4658(3) 0.2511(2) 0.0461(10) Uani d U 1
C C5 0.9874(3) 0.3713(3) 0.2567(2) 0.0502(11) Uani d U 1
H H5 0.9569 0.3177 0.2697 0.060 Uiso calc R 1
C C6 1.0645(3) 0.3680(4) 0.2406(2) 0.0623(12) Uani d U 1
H H6 1.0967 0.3115 0.2399 0.075 Uiso calc R 1
C C7 1.0873(3) 0.4598(4) 0.2249(2) 0.0657(13) Uani d U 1
H H7 1.1379 0.4779 0.2112 0.079 Uiso calc R 1
C C8 1.0251(3) 0.5204(4) 0.2321(2) 0.0580(12) Uani d U 1
H H8 1.0246 0.5882 0.2241 0.070 Uiso calc R 1
C C9 0.9514(3) 0.3123(3) 0.1103(2) 0.0492(10) Uani d U 1
C C10 1.0205(3) 0.3492(4) 0.0875(2) 0.0648(13) Uani d U 1
H H10 1.0679 0.3138 0.0821 0.078 Uiso calc R 1
C C11 1.0089(4) 0.4445(5) 0.0746(2) 0.0776(16) Uani d U 1
H H11 1.0471 0.4876 0.0590 0.093 Uiso calc R 1
C C12 0.9338(4) 0.4684(4) 0.0882(3) 0.0806(16) Uani d U 1
H H12 0.9105 0.5311 0.0837 0.097 Uiso calc R 1
C C13 0.8974(3) 0.3874(4) 0.1104(2) 0.0617(12) Uani d U 1
H H13 0.8446 0.3836 0.1234 0.074 Uiso calc R 1
C C14 0.9399(3) 0.2152(4) 0.1339(2) 0.0551(12) Uani d U 1
H H14A 0.9892 0.1905 0.1507 0.066 Uiso calc R 1
H H14B 0.9059 0.2176 0.1680 0.066 Uiso calc R 1
C C15 0.8369(3) 0.1150(3) 0.0778(2) 0.0495(11) Uani d U 1
H H15 0.7976 0.1276 0.1040 0.059 Uiso calc R 1
C C16 0.9004(3) 0.0642(4) 0.0058(3) 0.0668(15) Uani d U 1
H H16 0.9132 0.0324 -0.0302 0.080 Uiso calc R 1
C C17 0.9174(3) 0.3469(4) 0.5008(2) 0.0608(14) Uani d U 1
H H17 0.9219 0.3632 0.4588 0.073 Uiso calc R 1
C C18 0.8777(3) 0.3420(4) 0.5913(2) 0.0584(13) Uani d U 1
H H18 0.8508 0.3521 0.6268 0.070 Uiso calc R 1
C C19 0.9713(3) 0.2233(4) 0.6387(3) 0.0625(13) Uani d U 1
H H19A 0.9432 0.2291 0.6762 0.075 Uiso calc R 1
H H19B 1.0243 0.2422 0.6493 0.075 Uiso calc R 1
C C20 0.9691(3) 0.1234(4) 0.6165(2) 0.0581(12) Uani d U 1
C C21 0.9044(4) 0.0643(4) 0.6106(2) 0.0677(13) Uani d U 1
H H21 0.8525 0.0805 0.6222 0.081 Uiso calc R 1
C C22 0.9267(5) -0.0235(5) 0.5860(3) 0.0943(19) Uani d U 1
H H22 0.8930 -0.0779 0.5775 0.113 Uiso calc R 1
C C23 1.0045(6) -0.0184(5) 0.5759(3) 0.102(2) Uani d U 1
H H23 1.0352 -0.0694 0.5596 0.123 Uiso calc R 1
C C24 1.0319(4) 0.0703(5) 0.5934(3) 0.0826(17) Uani d U 1
H H24 1.0851 0.0924 0.5913 0.099 Uiso calc R 1
C C25 0.9410(3) -0.0312(3) 0.7488(2) 0.0508(11) Uani d U 1
C C26 0.9810(4) -0.1091(4) 0.7249(3) 0.0728(15) Uani d U 1
H H26 0.9581 -0.1698 0.7123 0.087 Uiso calc R 1
C C27 1.0590(4) -0.0837(6) 0.7222(3) 0.101(2) Uani d U 1
H H27 1.0998 -0.1234 0.7070 0.122 Uiso calc R 1
C C28 1.0678(4) 0.0085(7) 0.7445(3) 0.101(2) Uani d U 1
H H28 1.1160 0.0446 0.7474 0.122 Uiso calc R 1
C C29 0.9945(4) 0.0420(5) 0.7609(2) 0.0704(14) Uani d U 1
H H29 0.9836 0.1043 0.7778 0.084 Uiso calc R 1
C C30 0.8570(3) -0.0280(4) 0.7572(2) 0.0609(13) Uani d U 1
H H30A 0.8381 0.0351 0.7482 0.073 Uiso calc R 1
H H30B 0.8304 -0.0704 0.7273 0.073 Uiso calc R 1
C C31 0.7960(3) -0.0093(4) 0.8605(2) 0.0545(12) Uani d U 1
H H31 0.7734 0.0492 0.8525 0.065 Uiso calc R 1
C C32 0.8304(3) -0.1372(4) 0.9008(2) 0.0580(13) Uani d U 1
H H32 0.8358 -0.1866 0.9294 0.070 Uiso calc R 1
C C33 0.8870(4) 0.6021(4) 0.5903(3) 0.0772(17) Uani d U 1
H H33A 0.9258 0.5611 0.5745 0.093 Uiso calc R 1
H H33B 0.8773 0.5808 0.6323 0.093 Uiso calc R 1
C C34 0.9180(4) 0.7002(5) 0.5943(3) 0.089(2) Uani d U 1
H H34A 0.9209 0.7250 0.5526 0.134 Uiso calc R 1
H H34B 0.9686 0.6997 0.6158 0.134 Uiso calc R 1
H H34C 0.8844 0.7389 0.6172 0.134 Uiso calc R 1
C C35 0.7069(9) 0.8145(6) 0.5347(5) 0.191(6) Uani d DU 1
H H35A 0.6646 0.8028 0.5033 0.229 Uiso calc R 1
H H35B 0.7528 0.8246 0.5122 0.229 Uiso calc R 1
C C36 0.6903(9) 0.9023(6) 0.5674(6) 0.214(5) Uani d DU 1
H H36A 0.6492 0.8919 0.5943 0.320 Uiso calc R 1
H H36B 0.6752 0.9498 0.5369 0.320 Uiso calc R 1
H H36C 0.7356 0.9225 0.5922 0.320 Uiso calc R 1
C C37 0.7846(8) 0.1253(7) 0.4087(7) 0.228(7) Uani d DU 1
H H37A 0.8335 0.0972 0.3997 0.274 Uiso calc R 1
H H37B 0.7445 0.0965 0.3809 0.274 Uiso calc R 1
C C38 0.7694(10) 0.1044(11) 0.4748(6) 0.262(7) Uani d DU 1
H H38A 0.8096 0.1313 0.5026 0.393 Uiso calc R 1
H H38B 0.7683 0.0376 0.4809 0.393 Uiso calc R 1
H H38C 0.7206 0.1308 0.4838 0.393 Uiso calc R 1
C C39 0.5220(7) 0.2888(11) 0.4075(5) 0.208(5) Uani d DU 1
H H39A 0.4998 0.3446 0.3872 0.250 Uiso calc R 1
H H39B 0.4797 0.2515 0.4213 0.250 Uiso calc R 1
C C40 0.5592(12) 0.2351(14) 0.3605(6) 0.311(11) Uani d DU 1
H H40A 0.6037 0.2686 0.3484 0.467 Uiso calc R 1
H H40B 0.5237 0.2261 0.3243 0.467 Uiso calc R 1
H H40C 0.5747 0.1751 0.3777 0.467 Uiso calc R 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'
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'
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'
Co Co 0.3494 0.9721 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O13 Co1 O1 . . 177.28(14)
O13 Co1 N6 . 2_655 88.06(15)
O1 Co1 N6 . 2_655 89.30(15)
O13 Co1 N7 . . 89.14(16)
O1 Co1 N7 . . 93.51(15)
N6 Co1 N7 2_655 . 177.00(16)
O13 Co1 N1 . . 90.49(14)
O1 Co1 N1 . . 88.92(13)
N6 Co1 N1 2_655 . 91.48(14)
N7 Co1 N1 . . 89.63(14)
O13 Co1 N12 . 2_656 91.36(15)
O1 Co1 N12 . 2_656 89.25(14)
N6 Co1 N12 2_655 2_656 89.05(15)
N7 Co1 N12 . 2_656 89.94(15)
N1 Co1 N12 . 2_656 178.09(16)
C5 Fe1 C9 . . 106.20(19)
C5 Fe1 C4 . . 41.01(18)
C9 Fe1 C4 . . 131.56(19)
C5 Fe1 C13 . . 113.0(2)
C9 Fe1 C13 . . 40.9(2)
C4 Fe1 C13 . . 109.0(2)
C5 Fe1 C10 . . 131.3(2)
C9 Fe1 C10 . . 41.1(2)
C4 Fe1 C10 . . 171.2(2)
C13 Fe1 C10 . . 68.4(2)
C5 Fe1 C6 . . 40.5(2)
C9 Fe1 C6 . . 112.0(2)
C4 Fe1 C6 . . 68.5(2)
C13 Fe1 C6 . . 143.5(2)
C10 Fe1 C6 . . 108.2(2)
C5 Fe1 C11 . . 171.0(2)
C9 Fe1 C11 . . 68.3(2)
C4 Fe1 C11 . . 147.9(2)
C13 Fe1 C11 . . 68.0(3)
C10 Fe1 C11 . . 40.0(2)
C6 Fe1 C11 . . 133.7(3)
C5 Fe1 C12 . . 145.9(3)
C9 Fe1 C12 . . 68.3(2)
C4 Fe1 C12 . . 116.5(2)
C13 Fe1 C12 . . 40.5(2)
C10 Fe1 C12 . . 67.5(3)
C6 Fe1 C12 . . 173.6(3)
C11 Fe1 C12 . . 40.0(3)
C5 Fe1 C7 . . 68.2(2)
C9 Fe1 C7 . . 144.1(2)
C4 Fe1 C7 . . 68.4(2)
C13 Fe1 C7 . . 174.9(2)
C10 Fe1 C7 . . 114.8(2)
C6 Fe1 C7 . . 40.4(2)
C11 Fe1 C7 . . 111.7(3)
C12 Fe1 C7 . . 136.1(3)
C5 Fe1 C8 . . 68.32(19)
C9 Fe1 C8 . . 172.51(19)
C4 Fe1 C8 . . 40.98(19)
C13 Fe1 C8 . . 135.5(2)
C10 Fe1 C8 . . 146.4(2)
C6 Fe1 C8 . . 67.5(2)
C11 Fe1 C8 . . 117.8(2)
C12 Fe1 C8 . . 113.1(2)
C7 Fe1 C8 . . 39.8(2)
C25 Fe2 C21 . . 107.4(2)
C25 Fe2 C26 . . 41.13(19)
C21 Fe2 C26 . . 128.2(3)
C25 Fe2 C22 . . 117.2(3)
C21 Fe2 C22 . . 41.0(3)
C26 Fe2 C22 . . 107.4(3)
C25 Fe2 C29 . . 40.7(2)
C21 Fe2 C29 . . 117.6(3)
C26 Fe2 C29 . . 68.6(2)
C22 Fe2 C29 . . 151.0(3)
C25 Fe2 C20 . . 127.6(2)
C21 Fe2 C20 . . 40.5(2)
C26 Fe2 C20 . . 166.1(2)
C22 Fe2 C20 . . 68.8(2)
C29 Fe2 C20 . . 107.8(2)
C25 Fe2 C23 . . 150.5(3)
C21 Fe2 C23 . . 67.9(3)
C26 Fe2 C23 . . 117.5(3)
C22 Fe2 C23 . . 39.8(3)
C29 Fe2 C23 . . 167.9(3)
C20 Fe2 C23 . . 68.8(2)
C25 Fe2 C24 . . 167.6(2)
C21 Fe2 C24 . . 68.0(3)
C26 Fe2 C24 . . 150.7(2)
C22 Fe2 C24 . . 67.4(3)
C29 Fe2 C24 . . 130.1(3)
C20 Fe2 C24 . . 41.5(2)
C23 Fe2 C24 . . 39.9(3)
C25 Fe2 C27 . . 68.6(2)
C21 Fe2 C27 . . 166.3(3)
C26 Fe2 C27 . . 40.4(3)
C22 Fe2 C27 . . 128.1(3)
C29 Fe2 C27 . . 68.5(3)
C20 Fe2 C27 . . 152.2(3)
C23 Fe2 C27 . . 108.8(3)
C24 Fe2 C27 . . 118.6(3)
C25 Fe2 C28 . . 68.3(2)
C21 Fe2 C28 . . 152.1(3)
C26 Fe2 C28 . . 67.8(3)
C22 Fe2 C28 . . 166.2(4)
C29 Fe2 C28 . . 40.9(3)
C20 Fe2 C28 . . 119.0(3)
C23 Fe2 C28 . . 129.6(4)
C24 Fe2 C28 . . 110.0(3)
C27 Fe2 C28 . . 40.0(3)
O8 Cl1 O7 . . 106.4(8)
O8 Cl1 O6 . . 109.8(8)
O7 Cl1 O6 . . 107.1(9)
O8 Cl1 O5 . . 114.2(6)
O7 Cl1 O5 . . 112.7(7)
O6 Cl1 O5 . . 106.5(5)
O9 Cl2 O11 . . 109.8(4)
O9 Cl2 O10 . . 112.8(5)
O11 Cl2 O10 . . 109.6(4)
O9 Cl2 O12 . . 105.6(4)
O11 Cl2 O12 . . 108.6(5)
O10 Cl2 O12 . . 110.3(4)
C33 O1 Co1 . . 129.8(3)
C33 O1 H1D . . 114.6
Co1 O1 H1D . . 113.0
C35 O2 H2D . . 109.5
C37 O3 H3D . . 109.6
C39 O4 H4D . . 107.3
Co1 O13 H1W . . 115.8
Co1 O13 H2W . . 128.1
H1W O13 H2W . . 113.2
C2 N1 C1 . . 102.1(4)
C2 N1 Co1 . . 130.7(3)
C1 N1 Co1 . . 127.0(3)
C1 N2 N3 . . 102.6(4)
C2 N3 N2 . . 110.5(4)
C2 N3 C3 . . 128.7(4)
N2 N3 C3 . . 120.8(4)
C15 N4 N5 . . 109.2(4)
C15 N4 C14 . . 129.2(4)
N5 N4 C14 . . 121.5(4)
C16 N5 N4 . . 102.8(4)
C15 N6 C16 . . 102.2(4)
C15 N6 Co1 . 2_645 128.0(3)
C16 N6 Co1 . 2_645 129.8(3)
C18 N7 C17 . . 101.9(4)
C18 N7 Co1 . . 130.2(3)
C17 N7 Co1 . . 127.7(3)
C17 N8 N9 . . 103.0(4)
C18 N9 N8 . . 109.8(4)
C18 N9 C19 . . 128.5(4)
N8 N9 C19 . . 121.7(4)
C31 N10 N11 . . 109.7(4)
C31 N10 C30 . . 128.8(5)
N11 N10 C30 . . 121.2(4)
C32 N11 N10 . . 102.2(4)
C31 N12 C32 . . 102.5(4)
C31 N12 Co1 . 2_646 130.2(3)
C32 N12 Co1 . 2_646 127.2(3)
N2 C1 N1 . . 114.8(4)
N2 C1 H1 . . 122.6
N1 C1 H1 . . 122.6
N3 C2 N1 . . 110.0(4)
N3 C2 H2A . . 125.0
N1 C2 H2A . . 125.0
N3 C3 C4 . . 112.0(4)
N3 C3 H3A . . 109.2
C4 C3 H3A . . 109.2
N3 C3 H3B . . 109.2
C4 C3 H3B . . 109.2
H3A C3 H3B . . 107.9
C5 C4 C8 . . 107.0(4)
C5 C4 C3 . . 126.9(4)
C8 C4 C3 . . 126.1(5)
C5 C4 Fe1 . . 69.3(2)
C8 C4 Fe1 . . 70.6(3)
C3 C4 Fe1 . . 124.6(3)
C6 C5 C4 . . 108.1(4)
C6 C5 Fe1 . . 70.3(3)
C4 C5 Fe1 . . 69.7(3)
C6 C5 H5 . . 125.9
C4 C5 H5 . . 125.9
Fe1 C5 H5 . . 125.9
C5 C6 C7 . . 108.4(5)
C5 C6 Fe1 . . 69.2(3)
C7 C6 Fe1 . . 70.4(3)
C5 C6 H6 . . 125.8
C7 C6 H6 . . 125.8
Fe1 C6 H6 . . 125.8
C8 C7 C6 . . 108.2(5)
C8 C7 Fe1 . . 70.3(3)
C6 C7 Fe1 . . 69.3(3)
C8 C7 H7 . . 125.9
C6 C7 H7 . . 125.9
Fe1 C7 H7 . . 125.9
C7 C8 C4 . . 108.3(5)
C7 C8 Fe1 . . 69.9(3)
C4 C8 Fe1 . . 68.4(3)
C7 C8 H8 . . 125.8
C4 C8 H8 . . 125.8
Fe1 C8 H8 . . 125.8
C13 C9 C10 . . 107.1(5)
C13 C9 C14 . . 126.3(5)
C10 C9 C14 . . 126.4(5)
C13 C9 Fe1 . . 69.8(3)
C10 C9 Fe1 . . 69.7(3)
C14 C9 Fe1 . . 122.3(3)
C11 C10 C9 . . 108.2(5)
C11 C10 Fe1 . . 70.2(3)
C9 C10 Fe1 . . 69.2(3)
C11 C10 H10 . . 125.9
C9 C10 H10 . . 125.9
Fe1 C10 H10 . . 125.9
C10 C11 C12 . . 108.6(6)
C10 C11 Fe1 . . 69.8(3)
C12 C11 Fe1 . . 70.0(3)
C10 C11 H11 . . 125.7
C12 C11 H11 . . 125.7
Fe1 C11 H11 . . 125.7
C11 C12 C13 . . 108.5(5)
C11 C12 Fe1 . . 69.9(3)
C13 C12 Fe1 . . 69.5(3)
C11 C12 H12 . . 125.8
C13 C12 H12 . . 125.8
Fe1 C12 H12 . . 125.8
C12 C13 C9 . . 107.6(5)
C12 C13 Fe1 . . 70.0(3)
C9 C13 Fe1 . . 69.3(3)
C12 C13 H13 . . 126.2
C9 C13 H13 . . 126.2
Fe1 C13 H13 . . 126.2
N4 C14 C9 . . 113.0(4)
N4 C14 H14A . . 109.0
C9 C14 H14A . . 109.0
N4 C14 H14B . . 109.0
C9 C14 H14B . . 109.0
H14A C14 H14B . . 107.8
N4 C15 N6 . . 110.9(4)
N4 C15 H15 . . 124.6
N6 C15 H15 . . 124.6
N5 C16 N6 . . 114.8(4)
N5 C16 H16 . . 122.6
N6 C16 H16 . . 122.6
N8 C17 N7 . . 114.6(4)
N8 C17 H17 . . 122.7
N7 C17 H17 . . 122.7
N9 C18 N7 . . 110.6(4)
N9 C18 H18 . . 124.7
N7 C18 H18 . . 124.7
N9 C19 C20 . . 109.7(4)
N9 C19 H19A . . 109.7
C20 C19 H19A . . 109.7
N9 C19 H19B . . 109.7
C20 C19 H19B . . 109.7
H19A C19 H19B . . 108.2
C21 C20 C24 . . 106.0(5)
C21 C20 C19 . . 126.8(5)
C24 C20 C19 . . 127.0(5)
C21 C20 Fe2 . . 69.5(3)
C24 C20 Fe2 . . 69.5(3)
C19 C20 Fe2 . . 128.1(4)
C20 C21 C22 . . 108.8(6)
C20 C21 Fe2 . . 70.0(3)
C22 C21 Fe2 . . 69.7(4)
C20 C21 H21 . . 125.6
C22 C21 H21 . . 125.6
Fe2 C21 H21 . . 125.6
C23 C22 C21 . . 107.9(7)
C23 C22 Fe2 . . 70.3(4)
C21 C22 Fe2 . . 69.4(4)
C23 C22 H22 . . 126.0
C21 C22 H22 . . 126.0
Fe2 C22 H22 . . 126.0
C22 C23 C24 . . 108.9(7)
C22 C23 Fe2 . . 69.8(4)
C24 C23 Fe2 . . 70.2(4)
C22 C23 H23 . . 125.5
C24 C23 H23 . . 125.5
Fe2 C23 H23 . . 125.5
C23 C24 C20 . . 108.3(6)
C23 C24 Fe2 . . 69.9(3)
C20 C24 Fe2 . . 68.9(3)
C23 C24 H24 . . 125.9
C20 C24 H24 . . 125.9
Fe2 C24 H24 . . 125.9
C29 C25 C26 . . 107.9(5)
C29 C25 C30 . . 126.7(5)
C26 C25 C30 . . 125.3(5)
C29 C25 Fe2 . . 70.1(3)
C26 C25 Fe2 . . 69.8(3)
C30 C25 Fe2 . . 124.2(3)
C27 C26 C25 . . 108.2(6)
C27 C26 Fe2 . . 70.5(3)
C25 C26 Fe2 . . 69.1(3)
C27 C26 H26 . . 125.9
C25 C26 H26 . . 125.9
Fe2 C26 H26 . . 125.9
C28 C27 C26 . . 108.0(6)
C28 C27 Fe2 . . 70.0(4)
C26 C27 Fe2 . . 69.1(3)
C28 C27 H27 . . 126.0
C26 C27 H27 . . 126.0
Fe2 C27 H27 . . 126.0
C27 C28 C29 . . 108.5(6)
C27 C28 Fe2 . . 70.0(4)
C29 C28 Fe2 . . 69.0(4)
C27 C28 H28 . . 125.7
C29 C28 H28 . . 125.7
Fe2 C28 H28 . . 125.7
C25 C29 C28 . . 107.4(6)
C25 C29 Fe2 . . 69.2(3)
C28 C29 Fe2 . . 70.1(4)
C25 C29 H29 . . 126.3
C28 C29 H29 . . 126.3
Fe2 C29 H29 . . 126.3
N10 C30 C25 . . 112.5(4)
N10 C30 H30A . . 109.1
C25 C30 H30A . . 109.1
N10 C30 H30B . . 109.1
C25 C30 H30B . . 109.1
H30A C30 H30B . . 107.8
N12 C31 N10 . . 110.5(4)
N12 C31 H31 . . 124.7
N10 C31 H31 . . 124.7
N11 C32 N12 . . 115.0(5)
N11 C32 H32 . . 122.5
N12 C32 H32 . . 122.5
O1 C33 C34 . . 113.3(5)
O1 C33 H33A . . 108.9
C34 C33 H33A . . 108.9
O1 C33 H33B . . 108.9
C34 C33 H33B . . 108.9
H33A C33 H33B . . 107.7
C33 C34 H34A . . 109.5
C33 C34 H34B . . 109.5
H34A C34 H34B . . 109.5
C33 C34 H34C . . 109.5
H34A C34 H34C . . 109.5
H34B C34 H34C . . 109.5
O2 C35 C36 . . 117.9(8)
O2 C35 H35A . . 107.8
C36 C35 H35A . . 107.8
O2 C35 H35B . . 107.8
C36 C35 H35B . . 107.8
H35A C35 H35B . . 107.2
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
O3 C37 C38 . . 112.9(9)
O3 C37 H37A . . 109.0
C38 C37 H37A . . 109.0
O3 C37 H37B . . 109.0
C38 C37 H37B . . 109.0
H37A C37 H37B . . 107.8
C37 C38 H38A . . 109.5
C37 C38 H38B . . 109.5
H38A C38 H38B . . 109.5
C37 C38 H38C . . 109.5
H38A C38 H38C . . 109.5
H38B C38 H38C . . 109.5
O4 C39 C40 . . 117.5(9)
O4 C39 H39A . . 107.9
C40 C39 H39A . . 107.9
O4 C39 H39B . . 107.9
C40 C39 H39B . . 107.9
H39A C39 H39B . . 107.2
C39 C40 H40A . . 109.5
C39 C40 H40B . . 109.5
H40A C40 H40B . . 109.5
C39 C40 H40C . . 109.5
H40A C40 H40C . . 109.5
H40B C40 H40C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O13 . 2.093(4)
Co1 O1 . 2.118(3)
Co1 N6 2_655 2.149(4)
Co1 N7 . 2.149(4)
Co1 N1 . 2.156(3)
Co1 N12 2_656 2.157(4)
Fe1 C5 . 2.023(4)
Fe1 C9 . 2.030(5)
Fe1 C4 . 2.029(4)
Fe1 C13 . 2.038(5)
Fe1 C10 . 2.037(5)
Fe1 C6 . 2.038(5)
Fe1 C11 . 2.043(5)
Fe1 C12 . 2.045(6)
Fe1 C7 . 2.052(5)
Fe1 C8 . 2.057(5)
Fe2 C25 . 2.019(4)
Fe2 C21 . 2.024(6)
Fe2 C26 . 2.027(5)
Fe2 C22 . 2.029(7)
Fe2 C29 . 2.031(6)
Fe2 C20 . 2.031(5)
Fe2 C23 . 2.036(6)
Fe2 C24 . 2.039(5)
Fe2 C27 . 2.045(6)
Fe2 C28 . 2.046(7)
Cl1 O8 . 1.320(8)
Cl1 O7 . 1.329(10)
Cl1 O6 . 1.349(7)
Cl1 O5 . 1.357(6)
Cl2 O9 . 1.389(5)
Cl2 O11 . 1.397(5)
Cl2 O10 . 1.406(6)
Cl2 O12 . 1.446(6)
O1 C33 . 1.428(6)
O1 H1D . 0.9286
O2 C35 . 1.427(7)
O2 H2D . 0.8200
O3 C37 . 1.445(8)
O3 H3D . 0.8545
O4 C39 . 1.437(8)
O4 H4D . 0.8430
O13 H1W . 0.8548
O13 H2W . 0.9031
N1 C2 . 1.329(6)
N1 C1 . 1.357(6)
N2 C1 . 1.304(6)
N2 N3 . 1.345(5)
N3 C2 . 1.317(5)
N3 C3 . 1.481(5)
N4 C15 . 1.317(6)
N4 N5 . 1.357(5)
N4 C14 . 1.470(6)
N5 C16 . 1.310(7)
N6 C15 . 1.329(6)
N6 C16 . 1.346(6)
N6 Co1 2_645 2.149(4)
N7 C18 . 1.333(6)
N7 C17 . 1.363(6)
N8 C17 . 1.296(6)
N8 N9 . 1.357(5)
N9 C18 . 1.308(6)
N9 C19 . 1.469(6)
N10 C31 . 1.323(6)
N10 N11 . 1.357(6)
N10 C30 . 1.473(6)
N11 C32 . 1.305(6)
N12 C31 . 1.314(6)
N12 C32 . 1.353(6)
N12 Co1 2_646 2.157(4)
C1 H1 . 0.9300
C2 H2A . 0.9300
C3 C4 . 1.491(7)
C3 H3A . 0.9700
C3 H3B . 0.9700
C4 C5 . 1.420(7)
C4 C8 . 1.431(7)
C5 C6 . 1.407(7)
C5 H5 . 0.9800
C6 C7 . 1.411(8)
C6 H6 . 0.9800
C7 C8 . 1.399(8)
C7 H7 . 0.9800
C8 H8 . 0.9800
C9 C13 . 1.421(7)
C9 C10 . 1.428(7)
C9 C14 . 1.487(7)
C10 C11 . 1.395(8)
C10 H10 . 0.9800
C11 C12 . 1.400(9)
C11 H11 . 0.9800
C12 C13 . 1.412(8)
C12 H12 . 0.9800
C13 H13 . 0.9800
C14 H14A . 0.9700
C14 H14B . 0.9700
C15 H15 . 0.9300
C16 H16 . 0.9300
C17 H17 . 0.9300
C18 H18 . 0.9300
C19 C20 . 1.497(8)
C19 H19A . 0.9700
C19 H19B . 0.9700
C20 C21 . 1.402(8)
C20 C24 . 1.443(8)
C21 C22 . 1.418(9)
C21 H21 . 0.9800
C22 C23 . 1.385(11)
C22 H22 . 0.9800
C23 C24 . 1.390(10)
C23 H23 . 0.9800
C24 H24 . 0.9800
C25 C29 . 1.407(8)
C25 C26 . 1.421(7)
C25 C30 . 1.483(7)
C26 C27 . 1.408(10)
C26 H26 . 0.9800
C27 C28 . 1.400(11)
C27 H27 . 0.9800
C28 C29 . 1.426(9)
C28 H28 . 0.9800
C29 H29 . 0.9800
C30 H30A . 0.9700
C30 H30B . 0.9700
C31 H31 . 0.9300
C32 H32 . 0.9300
C33 C34 . 1.497(8)
C33 H33A . 0.9700
C33 H33B . 0.9700
C34 H34A . 0.9600
C34 H34B . 0.9600
C34 H34C . 0.9600
C35 C36 . 1.468(8)
C35 H35A . 0.9700
C35 H35B . 0.9700
C36 H36A . 0.9600
C36 H36B . 0.9600
C36 H36C . 0.9600
C37 C38 . 1.480(9)
C37 H37A . 0.9700
C37 H37B . 0.9700
C38 H38A . 0.9600
C38 H38B . 0.9600
C38 H38C . 0.9600
C39 C40 . 1.446(9)
C39 H39A . 0.9700
C39 H39B . 0.9700
C40 H40A . 0.9600
C40 H40B . 0.9600
C40 H40C . 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1D O2 . 0.93 1.74 2.665(6) 173.6
O2 H2D Cl2 2_656 0.82 2.87 3.620(6) 153.3
O3 H3D O8 . 0.85 2.08 2.906(12) 162.2
O3 H3D Cl1 . 0.85 2.90 3.687(8) 153.3
O4 H4D N5 4_566 0.84 2.05 2.871(8) 163.6
O13 H1W O3 . 0.85 1.92 2.677(7) 147.6
O13 H2W O4 . 0.90 2.06 2.622(7) 119.1
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_site_symmetry_1
_geom_torsion
N6 Co1 O1 C33 2_655 175.9(4)
N7 Co1 O1 C33 . -3.0(4)
N1 Co1 O1 C33 . -92.6(4)
N12 Co1 O1 C33 2_656 86.9(4)
O13 Co1 N1 C2 . 9.4(4)
O1 Co1 N1 C2 . -167.9(4)
N6 Co1 N1 C2 2_655 -78.7(4)
N7 Co1 N1 C2 . 98.5(4)
O13 Co1 N1 C1 . -165.6(4)
O1 Co1 N1 C1 . 17.0(4)
N6 Co1 N1 C1 2_655 106.3(4)
N7 Co1 N1 C1 . -76.5(4)
C1 N2 N3 C2 . -0.5(6)
C1 N2 N3 C3 . 176.4(4)
C15 N4 N5 C16 . 0.8(6)
C14 N4 N5 C16 . 179.5(5)
O13 Co1 N7 C18 . -101.5(5)
O1 Co1 N7 C18 . 79.1(5)
N1 Co1 N7 C18 . 168.0(5)
N12 Co1 N7 C18 2_656 -10.1(5)
O13 Co1 N7 C17 . 71.3(5)
O1 Co1 N7 C17 . -108.1(5)
N1 Co1 N7 C17 . -19.2(5)
N12 Co1 N7 C17 2_656 162.7(5)
C17 N8 N9 C18 . -0.6(6)
C17 N8 N9 C19 . 178.7(5)
C31 N10 N11 C32 . -0.3(6)
C30 N10 N11 C32 . -175.5(5)
N3 N2 C1 N1 . 1.0(6)
C2 N1 C1 N2 . -1.2(6)
Co1 N1 C1 N2 . 174.9(4)
N2 N3 C2 N1 . -0.3(6)
C3 N3 C2 N1 . -176.8(4)
C1 N1 C2 N3 . 0.8(5)
Co1 N1 C2 N3 . -175.1(3)
C2 N3 C3 C4 . -123.2(5)
N2 N3 C3 C4 . 60.6(6)
N3 C3 C4 C5 . 79.9(6)
N3 C3 C4 C8 . -101.1(5)
N3 C3 C4 Fe1 . 168.8(3)
C9 Fe1 C4 C5 . 63.2(4)
C13 Fe1 C4 C5 . 103.4(3)
C6 Fe1 C4 C5 . -37.7(3)
C11 Fe1 C4 C5 . -177.9(4)
C12 Fe1 C4 C5 . 146.8(3)
C7 Fe1 C4 C5 . -81.2(3)
C8 Fe1 C4 C5 . -117.7(4)
C5 Fe1 C4 C8 . 117.7(4)
C9 Fe1 C4 C8 . -179.1(3)
C13 Fe1 C4 C8 . -138.8(3)
C6 Fe1 C4 C8 . 80.0(3)
C11 Fe1 C4 C8 . -60.2(6)
C12 Fe1 C4 C8 . -95.5(4)
C7 Fe1 C4 C8 . 36.5(3)
C5 Fe1 C4 C3 . -121.2(5)
C9 Fe1 C4 C3 . -58.1(5)
C13 Fe1 C4 C3 . -17.8(5)
C6 Fe1 C4 C3 . -158.9(5)
C11 Fe1 C4 C3 . 60.9(6)
C12 Fe1 C4 C3 . 25.6(5)
C7 Fe1 C4 C3 . 157.5(5)
C8 Fe1 C4 C3 . 121.0(5)
C8 C4 C5 C6 . -0.8(5)
C3 C4 C5 C6 . 178.4(4)
Fe1 C4 C5 C6 . 60.0(3)
C8 C4 C5 Fe1 . -60.8(3)
C3 C4 C5 Fe1 . 118.4(5)
C9 Fe1 C5 C6 . 105.1(3)
C4 Fe1 C5 C6 . -119.0(4)
C13 Fe1 C5 C6 . 148.0(3)
C10 Fe1 C5 C6 . 67.2(4)
C12 Fe1 C5 C6 . -179.9(4)
C7 Fe1 C5 C6 . -37.3(3)
C8 Fe1 C5 C6 . -80.3(3)
C9 Fe1 C5 C4 . -135.9(3)
C13 Fe1 C5 C4 . -93.0(3)
C10 Fe1 C5 C4 . -173.8(3)
C6 Fe1 C5 C4 . 119.0(4)
C12 Fe1 C5 C4 . -60.9(5)
C7 Fe1 C5 C4 . 81.7(3)
C8 Fe1 C5 C4 . 38.7(3)
C4 C5 C6 C7 . 0.0(6)
Fe1 C5 C6 C7 . 59.6(4)
C4 C5 C6 Fe1 . -59.7(3)
C9 Fe1 C6 C5 . -89.5(3)
C4 Fe1 C6 C5 . 38.1(3)
C13 Fe1 C6 C5 . -55.1(5)
C10 Fe1 C6 C5 . -133.2(3)
C11 Fe1 C6 C5 . -169.9(3)
C7 Fe1 C6 C5 . 119.6(4)
C8 Fe1 C6 C5 . 82.4(3)
C5 Fe1 C6 C7 . -119.6(4)
C9 Fe1 C6 C7 . 150.9(3)
C4 Fe1 C6 C7 . -81.5(3)
C13 Fe1 C6 C7 . -174.7(3)
C10 Fe1 C6 C7 . 107.2(3)
C11 Fe1 C6 C7 . 70.5(4)
C8 Fe1 C6 C7 . -37.2(3)
C5 C6 C7 C8 . 0.9(6)
Fe1 C6 C7 C8 . 59.7(4)
C5 C6 C7 Fe1 . -58.9(3)
C5 Fe1 C7 C8 . -81.8(3)
C9 Fe1 C7 C8 . -169.6(3)
C4 Fe1 C7 C8 . -37.5(3)
C10 Fe1 C7 C8 . 151.4(3)
C6 Fe1 C7 C8 . -119.3(4)
C11 Fe1 C7 C8 . 107.9(4)
C12 Fe1 C7 C8 . 68.7(5)
C5 Fe1 C7 C6 . 37.5(3)
C9 Fe1 C7 C6 . -50.2(5)
C4 Fe1 C7 C6 . 81.8(3)
C10 Fe1 C7 C6 . -89.2(3)
C11 Fe1 C7 C6 . -132.8(3)
C12 Fe1 C7 C6 . -172.0(4)
C8 Fe1 C7 C6 . 119.3(4)
C6 C7 C8 C4 . -1.3(6)
Fe1 C7 C8 C4 . 57.8(3)
C6 C7 C8 Fe1 . -59.1(4)
C5 C4 C8 C7 . 1.3(5)
C3 C4 C8 C7 . -177.9(4)
Fe1 C4 C8 C7 . -58.7(4)
C5 C4 C8 Fe1 . 60.0(3)
C3 C4 C8 Fe1 . -119.2(5)
C5 Fe1 C8 C7 . 81.6(3)
C4 Fe1 C8 C7 . 120.3(5)
C13 Fe1 C8 C7 . -177.2(3)
C10 Fe1 C8 C7 . -51.6(5)
C6 Fe1 C8 C7 . 37.7(3)
C11 Fe1 C8 C7 . -91.1(4)
C12 Fe1 C8 C7 . -135.4(4)
C5 Fe1 C8 C4 . -38.7(3)
C13 Fe1 C8 C4 . 62.5(4)
C10 Fe1 C8 C4 . -171.9(4)
C6 Fe1 C8 C4 . -82.6(3)
C11 Fe1 C8 C4 . 148.6(3)
C12 Fe1 C8 C4 . 104.3(4)
C7 Fe1 C8 C4 . -120.3(5)
C5 Fe1 C9 C13 . 106.5(3)
C4 Fe1 C9 C13 . 69.0(4)
C10 Fe1 C9 C13 . -118.0(4)
C6 Fe1 C9 C13 . 149.1(3)
C11 Fe1 C9 C13 . -81.0(4)
C12 Fe1 C9 C13 . -37.8(3)
C7 Fe1 C9 C13 . -178.4(4)
C5 Fe1 C9 C10 . -135.4(3)
C4 Fe1 C9 C10 . -173.0(3)
C13 Fe1 C9 C10 . 118.0(4)
C6 Fe1 C9 C10 . -92.8(4)
C11 Fe1 C9 C10 . 37.0(4)
C12 Fe1 C9 C10 . 80.3(4)
C7 Fe1 C9 C10 . -60.3(5)
C5 Fe1 C9 C14 . -14.4(5)
C4 Fe1 C9 C14 . -52.0(5)
C13 Fe1 C9 C14 . -121.0(5)
C10 Fe1 C9 C14 . 121.0(6)
C6 Fe1 C9 C14 . 28.2(5)
C11 Fe1 C9 C14 . 158.0(5)
C12 Fe1 C9 C14 . -158.7(5)
C7 Fe1 C9 C14 . 60.6(6)
C13 C9 C10 C11 . 0.5(6)
C14 C9 C10 C11 . -175.5(5)
Fe1 C9 C10 C11 . -59.6(4)
C13 C9 C10 Fe1 . 60.1(3)
C14 C9 C10 Fe1 . -115.8(5)
C5 Fe1 C10 C11 . -176.8(4)
C9 Fe1 C10 C11 . 119.4(5)
C13 Fe1 C10 C11 . 81.0(4)
C6 Fe1 C10 C11 . -137.7(4)
C12 Fe1 C10 C11 . 37.2(4)
C7 Fe1 C10 C11 . -94.7(4)
C8 Fe1 C10 C11 . -61.1(6)
C5 Fe1 C10 C9 . 63.8(4)
C13 Fe1 C10 C9 . -38.4(3)
C6 Fe1 C10 C9 . 102.9(3)
C11 Fe1 C10 C9 . -119.4(5)
C12 Fe1 C10 C9 . -82.2(4)
C7 Fe1 C10 C9 . 145.8(3)
C8 Fe1 C10 C9 . 179.4(4)
C9 C10 C11 C12 . -0.5(6)
Fe1 C10 C11 C12 . -59.5(4)
C9 C10 C11 Fe1 . 59.0(4)
C9 Fe1 C11 C10 . -38.0(4)
C4 Fe1 C11 C10 . -173.2(4)
C13 Fe1 C11 C10 . -82.3(4)
C6 Fe1 C11 C10 . 62.2(5)
C12 Fe1 C11 C10 . -119.7(6)
C7 Fe1 C11 C10 . 103.2(4)
C8 Fe1 C11 C10 . 146.8(4)
C9 Fe1 C11 C12 . 81.6(4)
C4 Fe1 C11 C12 . -53.5(6)
C13 Fe1 C11 C12 . 37.4(4)
C10 Fe1 C11 C12 . 119.7(6)
C6 Fe1 C11 C12 . -178.2(4)
C7 Fe1 C11 C12 . -137.1(4)
C8 Fe1 C11 C12 . -93.6(4)
C10 C11 C12 C13 . 0.4(7)
Fe1 C11 C12 C13 . -59.0(4)
C10 C11 C12 Fe1 . 59.3(4)
C5 Fe1 C12 C11 . -168.7(4)
C9 Fe1 C12 C11 . -81.7(4)
C4 Fe1 C12 C11 . 151.5(3)
C13 Fe1 C12 C11 . -119.8(5)
C10 Fe1 C12 C11 . -37.2(4)
C7 Fe1 C12 C11 . 65.9(5)
C8 Fe1 C12 C11 . 106.3(4)
C5 Fe1 C12 C13 . -48.8(5)
C9 Fe1 C12 C13 . 38.1(3)
C4 Fe1 C12 C13 . -88.7(4)
C10 Fe1 C12 C13 . 82.6(4)
C11 Fe1 C12 C13 . 119.8(5)
C7 Fe1 C12 C13 . -174.3(3)
C8 Fe1 C12 C13 . -133.9(3)
C11 C12 C13 C9 . -0.1(6)
Fe1 C12 C13 C9 . -59.3(3)
C11 C12 C13 Fe1 . 59.2(4)
C10 C9 C13 C12 . -0.2(5)
C14 C9 C13 C12 . 175.7(5)
Fe1 C9 C13 C12 . 59.8(4)
C10 C9 C13 Fe1 . -60.0(3)
C14 C9 C13 Fe1 . 115.9(5)
C5 Fe1 C13 C12 . 152.7(4)
C9 Fe1 C13 C12 . -118.8(5)
C4 Fe1 C13 C12 . 108.8(4)
C10 Fe1 C13 C12 . -80.2(4)
C6 Fe1 C13 C12 . -171.9(4)
C11 Fe1 C13 C12 . -37.0(4)
C8 Fe1 C13 C12 . 70.8(5)
C5 Fe1 C13 C9 . -88.5(3)
C4 Fe1 C13 C9 . -132.4(3)
C10 Fe1 C13 C9 . 38.6(3)
C6 Fe1 C13 C9 . -53.1(5)
C11 Fe1 C13 C9 . 81.8(3)
C12 Fe1 C13 C9 . 118.8(5)
C8 Fe1 C13 C9 . -170.4(3)
C15 N4 C14 C9 . -108.1(6)
N5 N4 C14 C9 . 73.5(6)
C13 C9 C14 N4 . 91.0(6)
C10 C9 C14 N4 . -93.9(6)
Fe1 C9 C14 N4 . 178.6(3)
N5 N4 C15 N6 . 0.0(6)
C14 N4 C15 N6 . -178.5(4)
C16 N6 C15 N4 . -0.8(6)
Co1 N6 C15 N4 2_645 176.7(3)
N4 N5 C16 N6 . -1.4(7)
C15 N6 C16 N5 . 1.4(7)
Co1 N6 C16 N5 2_645 -176.0(4)
N9 N8 C17 N7 . 0.0(6)
C18 N7 C17 N8 . 0.5(7)
Co1 N7 C17 N8 . -173.9(4)
N8 N9 C18 N7 . 0.9(6)
C19 N9 C18 N7 . -178.2(5)
C17 N7 C18 N9 . -0.8(6)
Co1 N7 C18 N9 . 173.3(3)
C18 N9 C19 C20 . 122.1(6)
N8 N9 C19 C20 . -57.0(6)
N9 C19 C20 C21 . -75.0(6)
N9 C19 C20 C24 . 101.1(6)
N9 C19 C20 Fe2 . -166.9(4)
C25 Fe2 C20 C21 . -71.2(4)
C26 Fe2 C20 C21 . -39.1(12)
C22 Fe2 C20 C21 . 37.5(4)
C29 Fe2 C20 C21 . -111.9(4)
C23 Fe2 C20 C21 . 80.4(4)
C24 Fe2 C20 C21 . 117.0(5)
C27 Fe2 C20 C21 . 170.6(6)
C28 Fe2 C20 C21 . -155.1(4)
C25 Fe2 C20 C24 . 171.8(4)
C21 Fe2 C20 C24 . -117.0(5)
C26 Fe2 C20 C24 . -156.1(10)
C22 Fe2 C20 C24 . -79.5(5)
C29 Fe2 C20 C24 . 131.1(4)
C23 Fe2 C20 C24 . -36.6(5)
C27 Fe2 C20 C24 . 53.6(7)
C28 Fe2 C20 C24 . 87.9(5)
C25 Fe2 C20 C19 . 50.2(6)
C21 Fe2 C20 C19 . 121.4(6)
C26 Fe2 C20 C19 . 82.3(12)
C22 Fe2 C20 C19 . 158.9(6)
C29 Fe2 C20 C19 . 9.5(5)
C23 Fe2 C20 C19 . -158.3(6)
C24 Fe2 C20 C19 . -121.6(7)
C27 Fe2 C20 C19 . -68.1(8)
C28 Fe2 C20 C19 . -33.7(6)
C24 C20 C21 C22 . 1.2(6)
C19 C20 C21 C22 . 178.0(5)
Fe2 C20 C21 C22 . -59.1(4)
C24 C20 C21 Fe2 . 60.3(3)
C19 C20 C21 Fe2 . -122.9(5)
C25 Fe2 C21 C20 . 128.2(3)
C26 Fe2 C21 C20 . 168.9(3)
C22 Fe2 C21 C20 . -120.0(5)
C29 Fe2 C21 C20 . 85.4(4)
C23 Fe2 C21 C20 . -82.8(4)
C24 Fe2 C21 C20 . -39.6(4)
C27 Fe2 C21 C20 . -161.1(10)
C28 Fe2 C21 C20 . 51.9(7)
C25 Fe2 C21 C22 . -111.8(4)
C26 Fe2 C21 C22 . -71.1(5)
C29 Fe2 C21 C22 . -154.6(4)
C20 Fe2 C21 C22 . 120.0(5)
C23 Fe2 C21 C22 . 37.2(4)
C24 Fe2 C21 C22 . 80.4(5)
C27 Fe2 C21 C22 . -41.1(12)
C28 Fe2 C21 C22 . 171.9(5)
C20 C21 C22 C23 . -0.7(7)
Fe2 C21 C22 C23 . -60.0(5)
C20 C21 C22 Fe2 . 59.3(4)
C25 Fe2 C22 C23 . -155.7(4)
C21 Fe2 C22 C23 . 119.0(6)
C26 Fe2 C22 C23 . -112.3(4)
C29 Fe2 C22 C23 . 170.6(5)
C20 Fe2 C22 C23 . 81.9(4)
C24 Fe2 C22 C23 . 37.0(4)
C27 Fe2 C22 C23 . -72.4(5)
C28 Fe2 C22 C23 . -45.0(14)
C25 Fe2 C22 C21 . 85.4(4)
C26 Fe2 C22 C21 . 128.8(4)
C29 Fe2 C22 C21 . 51.6(7)
C20 Fe2 C22 C21 . -37.1(3)
C23 Fe2 C22 C21 . -119.0(6)
C24 Fe2 C22 C21 . -82.0(4)
C27 Fe2 C22 C21 . 168.6(4)
C28 Fe2 C22 C21 . -163.9(11)
C21 C22 C23 C24 . -0.1(8)
Fe2 C22 C23 C24 . -59.5(5)
C21 C22 C23 Fe2 . 59.4(4)
C25 Fe2 C23 C22 . 48.0(7)
C21 Fe2 C23 C22 . -38.3(4)
C26 Fe2 C23 C22 . 84.5(5)
C29 Fe2 C23 C22 . -157.7(12)
C20 Fe2 C23 C22 . -81.9(4)
C24 Fe2 C23 C22 . -120.0(6)
C27 Fe2 C23 C22 . 127.6(5)
C28 Fe2 C23 C22 . 167.4(5)
C25 Fe2 C23 C24 . 168.0(4)
C21 Fe2 C23 C24 . 81.7(4)
C26 Fe2 C23 C24 . -155.5(4)
C22 Fe2 C23 C24 . 120.0(6)
C29 Fe2 C23 C24 . -37.7(15)
C20 Fe2 C23 C24 . 38.1(4)
C27 Fe2 C23 C24 . -112.4(5)
C28 Fe2 C23 C24 . -72.6(6)
C22 C23 C24 C20 . 0.8(7)
Fe2 C23 C24 C20 . -58.4(4)
C22 C23 C24 Fe2 . 59.2(5)
C21 C20 C24 C23 . -1.3(6)
C19 C20 C24 C23 . -178.1(5)
Fe2 C20 C24 C23 . 59.0(4)
C21 C20 C24 Fe2 . -60.3(4)
C19 C20 C24 Fe2 . 122.9(5)
C25 Fe2 C24 C23 . -151.7(11)
C21 Fe2 C24 C23 . -81.3(5)
C26 Fe2 C24 C23 . 48.6(8)
C22 Fe2 C24 C23 . -36.9(5)
C29 Fe2 C24 C23 . 170.4(5)
C20 Fe2 C24 C23 . -119.9(6)
C27 Fe2 C24 C23 . 85.4(6)
C28 Fe2 C24 C23 . 128.5(5)
C25 Fe2 C24 C20 . -31.7(14)
C21 Fe2 C24 C20 . 38.6(4)
C26 Fe2 C24 C20 . 168.5(5)
C22 Fe2 C24 C20 . 83.0(4)
C29 Fe2 C24 C20 . -69.7(5)
C23 Fe2 C24 C20 . 119.9(6)
C27 Fe2 C24 C20 . -154.7(4)
C28 Fe2 C24 C20 . -111.6(4)
C21 Fe2 C25 C29 . -112.4(4)
C26 Fe2 C25 C29 . 118.8(5)
C22 Fe2 C25 C29 . -155.6(4)
C20 Fe2 C25 C29 . -72.3(4)
C23 Fe2 C25 C29 . 172.0(6)
C24 Fe2 C25 C29 . -46.2(13)
C27 Fe2 C25 C29 . 81.4(4)
C28 Fe2 C25 C29 . 38.3(4)
C21 Fe2 C25 C26 . 128.8(4)
C22 Fe2 C25 C26 . 85.6(4)
C29 Fe2 C25 C26 . -118.8(5)
C20 Fe2 C25 C26 . 168.8(4)
C23 Fe2 C25 C26 . 53.2(7)
C24 Fe2 C25 C26 . -165.1(11)
C27 Fe2 C25 C26 . -37.4(5)
C28 Fe2 C25 C26 . -80.5(5)
C21 Fe2 C25 C30 . 9.1(5)
C26 Fe2 C25 C30 . -119.6(6)
C22 Fe2 C25 C30 . -34.1(5)
C29 Fe2 C25 C30 . 121.5(6)
C20 Fe2 C25 C30 . 49.2(5)
C23 Fe2 C25 C30 . -66.5(7)
C24 Fe2 C25 C30 . 75.3(13)
C27 Fe2 C25 C30 . -157.0(6)
C28 Fe2 C25 C30 . 159.8(6)
C29 C25 C26 C27 . -0.1(6)
C30 C25 C26 C27 . 178.1(5)
Fe2 C25 C26 C27 . 59.9(4)
C29 C25 C26 Fe2 . -60.0(4)
C30 C25 C26 Fe2 . 118.2(5)
C25 Fe2 C26 C27 . -119.3(6)
C21 Fe2 C26 C27 . 169.5(5)
C22 Fe2 C26 C27 . 129.0(5)
C29 Fe2 C26 C27 . -81.5(5)
C20 Fe2 C26 C27 . -159.1(10)
C23 Fe2 C26 C27 . 87.0(6)
C24 Fe2 C26 C27 . 54.2(8)
C28 Fe2 C26 C27 . -37.3(5)
C21 Fe2 C26 C25 . -71.2(5)
C22 Fe2 C26 C25 . -111.7(4)
C29 Fe2 C26 C25 . 37.8(3)
C20 Fe2 C26 C25 . -39.8(12)
C23 Fe2 C26 C25 . -153.6(4)
C24 Fe2 C26 C25 . 173.5(5)
C27 Fe2 C26 C25 . 119.3(6)
C28 Fe2 C26 C25 . 82.1(4)
C25 C26 C27 C28 . 0.4(7)
Fe2 C26 C27 C28 . 59.5(4)
C25 C26 C27 Fe2 . -59.0(4)
C25 Fe2 C27 C28 . -81.3(4)
C21 Fe2 C27 C28 . -156.7(10)
C26 Fe2 C27 C28 . -119.3(6)
C22 Fe2 C27 C28 . 170.2(4)
C29 Fe2 C27 C28 . -37.5(4)
C20 Fe2 C27 C28 . 50.1(7)
C23 Fe2 C27 C28 . 130.0(5)
C24 Fe2 C27 C28 . 87.5(5)
C25 Fe2 C27 C26 . 38.0(4)
C21 Fe2 C27 C26 . -37.3(13)
C22 Fe2 C27 C26 . -70.5(5)
C29 Fe2 C27 C26 . 81.8(4)
C20 Fe2 C27 C26 . 169.4(4)
C23 Fe2 C27 C26 . -110.7(5)
C24 Fe2 C27 C26 . -153.1(4)
C28 Fe2 C27 C26 . 119.3(6)
C26 C27 C28 C29 . -0.6(7)
Fe2 C27 C28 C29 . 58.3(4)
C26 C27 C28 Fe2 . -58.9(4)
C25 Fe2 C28 C27 . 82.2(4)
C21 Fe2 C28 C27 . 168.5(5)
C26 Fe2 C28 C27 . 37.7(4)
C22 Fe2 C28 C27 . -34.4(13)
C29 Fe2 C28 C27 . 120.2(5)
C20 Fe2 C28 C27 . -155.8(4)
C23 Fe2 C28 C27 . -70.3(5)
C24 Fe2 C28 C27 . -111.0(4)
C25 Fe2 C28 C29 . -38.0(3)
C21 Fe2 C28 C29 . 48.3(7)
C26 Fe2 C28 C29 . -82.5(4)
C22 Fe2 C28 C29 . -154.5(11)
C20 Fe2 C28 C29 . 84.0(4)
C23 Fe2 C28 C29 . 169.5(4)
C24 Fe2 C28 C29 . 128.8(4)
C27 Fe2 C28 C29 . -120.2(5)
C26 C25 C29 C28 . -0.2(6)
C30 C25 C29 C28 . -178.4(5)
Fe2 C25 C29 C28 . -60.0(4)
C26 C25 C29 Fe2 . 59.8(3)
C30 C25 C29 Fe2 . -118.4(5)
C27 C28 C29 C25 . 0.5(7)
Fe2 C28 C29 C25 . 59.4(4)
C27 C28 C29 Fe2 . -58.9(5)
C21 Fe2 C29 C25 . 84.7(4)
C26 Fe2 C29 C25 . -38.2(3)
C22 Fe2 C29 C25 . 49.3(7)
C20 Fe2 C29 C25 . 127.5(3)
C23 Fe2 C29 C25 . -160.9(12)
C24 Fe2 C29 C25 . 168.3(3)
C27 Fe2 C29 C25 . -81.8(4)
C28 Fe2 C29 C25 . -118.5(6)
C25 Fe2 C29 C28 . 118.5(6)
C21 Fe2 C29 C28 . -156.8(4)
C26 Fe2 C29 C28 . 80.3(5)
C22 Fe2 C29 C28 . 167.8(6)
C20 Fe2 C29 C28 . -114.0(4)
C23 Fe2 C29 C28 . -42.4(14)
C24 Fe2 C29 C28 . -73.2(5)
C27 Fe2 C29 C28 . 36.7(4)
C31 N10 C30 C25 . 129.5(6)
N11 N10 C30 C25 . -56.3(7)
C29 C25 C30 N10 . -87.9(6)
C26 C25 C30 N10 . 94.2(6)
Fe2 C25 C30 N10 . -177.6(3)
C32 N12 C31 N10 . -1.0(6)
Co1 N12 C31 N10 2_646 177.3(3)
N11 N10 C31 N12 . 0.8(6)
C30 N10 C31 N12 . 175.6(5)
N10 N11 C32 N12 . -0.3(6)
C31 N12 C32 N11 . 0.8(6)
Co1 N12 C32 N11 2_646 -177.5(4)
Co1 O1 C33 C34 . 158.2(4)
