#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:35:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179755 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005137.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_7005137
loop_
_publ_author_name
'Salazar-Mendoza, Domingo'
'Baudron, Stéphane A'
'Hosseini, Mir Wais'
'Kyritsakas, Nathalie'
'De Cian, André'
_publ_section_title
;
 Arranging up to six ferrocene carboxamides around metal centres.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              565
_journal_page_last               569
_journal_paper_doi               10.1039/b617112p
_journal_year                    2007
_chemical_formula_moiety         'C66 H66 Co Fe6 N6 O6, 2(B F4), (H2O)'
_chemical_formula_sum            'C66 H68 B2 Co F8 Fe6 N6 O7'
_chemical_formula_weight         1624.91
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.8790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.4039(5)
_cell_length_b                   13.9424(3)
_cell_length_c                   23.4953(6)
_cell_measurement_reflns_used    6904
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.33
_cell_volume                     6603.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            68077
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.8558
_exptl_absorpt_correction_T_min  0.6618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3308
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         15263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0381
_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)+(0.0783P)²+1.8104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                11474
_reflns_number_total             15263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617112p.txt
_cod_data_source_block           e623a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7005137
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_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 0.33274(14) -0.1603(2) 0.53260(13) 0.0257(6) Uani 1 1 d . . .
C2 C 0.34942(15) -0.2614(2) 0.53085(14) 0.0282(6) Uani 1 1 d . . .
C3 C 0.30616(16) -0.3313(2) 0.48810(14) 0.0310(7) Uani 1 1 d . . .
H3 H 0.2617 -0.3194 0.4543 0.037 Uiso 1 1 calc R . .
C4 C 0.33911(18) -0.4208(2) 0.50410(17) 0.0387(8) Uani 1 1 d . . .
H4 H 0.3207 -0.4822 0.4836 0.046 Uiso 1 1 calc R . .
C5 C 0.40218(18) -0.4076(2) 0.5551(2) 0.0451(9) Uani 1 1 d . . .
H5 H 0.4351 -0.4579 0.5760 0.054 Uiso 1 1 calc R . .
C6 C 0.40904(16) -0.3091(2) 0.57183(17) 0.0371(7) Uani 1 1 d . . .
H6 H 0.4478 -0.2793 0.6058 0.045 Uiso 1 1 calc R . .
C7 C 0.2759(2) -0.3029(3) 0.62109(19) 0.0544(11) Uani 1 1 d . . .
H7 H 0.2558 -0.2389 0.6118 0.065 Uiso 1 1 calc R . .
C8 C 0.2452(2) -0.3887(3) 0.59109(18) 0.0515(10) Uani 1 1 d . . .
H8 H 0.2002 -0.3947 0.5570 0.062 Uiso 1 1 calc R . .
C9 C 0.2905(2) -0.4645(3) 0.61813(19) 0.0511(10) Uani 1 1 d . . .
H9 H 0.2827 -0.5323 0.6062 0.061 Uiso 1 1 calc R . .
C10 C 0.3497(2) -0.4248(3) 0.66531(18) 0.0561(11) Uani 1 1 d . . .
H10 H 0.3901 -0.4602 0.6921 0.067 Uiso 1 1 calc R . .
C11 C 0.3400(2) -0.3248(3) 0.66632(17) 0.0561(11) Uani 1 1 d . . .
H11 H 0.3725 -0.2786 0.6944 0.067 Uiso 1 1 calc R . .
C12 C 0.39035(13) 0.08006(18) 0.47763(12) 0.0206(5) Uani 1 1 d . . .
C13 C 0.45899(13) 0.10605(19) 0.52015(12) 0.0219(5) Uani 1 1 d . . .
C14 C 0.51133(14) 0.13158(19) 0.50359(14) 0.0248(6) Uani 1 1 d . . .
H14 H 0.5095 0.1290 0.4612 0.030 Uiso 1 1 calc R . .
C15 C 0.56647(14) 0.1612(2) 0.55989(14) 0.0288(6) Uani 1 1 d . . .
H15 H 0.6090 0.1844 0.5628 0.035 Uiso 1 1 calc R . .
C16 C 0.54888(15) 0.1537(2) 0.61064(14) 0.0293(6) Uani 1 1 d . . .
H16 H 0.5772 0.1713 0.6547 0.035 Uiso 1 1 calc R . .
C17 C 0.48269(14) 0.12014(19) 0.58676(13) 0.0239(6) Uani 1 1 d . . .
H17 H 0.4577 0.1085 0.6115 0.029 Uiso 1 1 calc R . .
C18 C 0.40183(16) 0.3236(2) 0.49071(17) 0.0406(8) Uani 1 1 d . . .
H18 H 0.3586 0.2981 0.4612 0.049 Uiso 1 1 calc R . .
C19 C 0.45396(18) 0.3500(2) 0.47513(19) 0.0447(9) Uani 1 1 d . . .
H19 H 0.4531 0.3463 0.4331 0.054 Uiso 1 1 calc R . .
C20 C 0.50704(19) 0.3823(2) 0.5307(2) 0.0504(10) Uani 1 1 d . . .
H20 H 0.5500 0.4047 0.5342 0.060 Uiso 1 1 calc R . .
C21 C 0.48851(19) 0.3766(2) 0.5806(2) 0.0477(9) Uani 1 1 d . . .
H21 H 0.5161 0.3945 0.6247 0.057 Uiso 1 1 calc R . .
C22 C 0.42250(18) 0.3404(2) 0.55574(18) 0.0415(8) Uani 1 1 d . . .
H22 H 0.3964 0.3290 0.5795 0.050 Uiso 1 1 calc R . .
C23 C 0.17351(14) 0.1915(2) 0.40108(13) 0.0251(6) Uani 1 1 d . . .
C24 C 0.16681(15) 0.2970(2) 0.39867(14) 0.0271(6) Uani 1 1 d . . .
C25 C 0.21224(16) 0.3608(2) 0.44516(15) 0.0314(7) Uani 1 1 d . . .
H25 H 0.2551 0.3434 0.4798 0.038 Uiso 1 1 calc R . .
C26 C 0.18397(17) 0.4539(2) 0.43172(17) 0.0368(7) Uani 1 1 d . . .
H26 H 0.2035 0.5120 0.4564 0.044 Uiso 1 1 calc R . .
C27 C 0.12250(18) 0.4486(2) 0.37796(16) 0.0361(7) Uani 1 1 d . . .
H27 H 0.0919 0.5023 0.3591 0.043 Uiso 1 1 calc R . .
C28 C 0.11082(16) 0.3516(2) 0.35699(14) 0.0309(7) Uani 1 1 d . . .
H28 H 0.0718 0.3270 0.3206 0.037 Uiso 1 1 calc R . .
C29 C 0.1017(2) 0.2528(3) 0.4953(2) 0.0495(10) Uani 1 1 d . . .
H29 H 0.1144 0.1852 0.4964 0.059 Uiso 1 1 calc R . .
C30 C 0.14005(19) 0.3242(3) 0.53808(16) 0.0472(9) Uani 1 1 d . . .
H30 H 0.1835 0.3154 0.5742 0.057 Uiso 1 1 calc R . .
C31 C 0.10402(19) 0.4113(3) 0.51915(16) 0.0420(8) Uani 1 1 d . . .
H31 H 0.1183 0.4737 0.5399 0.050 Uiso 1 1 calc R . .
C32 C 0.04430(17) 0.3926(3) 0.46529(17) 0.0395(8) Uani 1 1 d . . .
H32 H 0.0097 0.4397 0.4420 0.047 Uiso 1 1 calc R . .
C33 C 0.04294(19) 0.2943(3) 0.45054(18) 0.0458(9) Uani 1 1 d . . .
H33 H 0.0073 0.2610 0.4153 0.055 Uiso 1 1 calc R . .
C34 C 0.11536(14) -0.0489(2) 0.46289(13) 0.0266(6) Uani 1 1 d . . .
C35 C 0.04647(14) -0.0789(2) 0.42546(13) 0.0255(6) Uani 1 1 d . . .
C36 C 0.01582(15) -0.0891(2) 0.35785(14) 0.0306(6) Uani 1 1 d . . .
H36 H 0.0349 -0.0706 0.3290 0.037 Uiso 1 1 calc R . .
C37 C -0.04730(15) -0.1317(2) 0.34078(15) 0.0359(7) Uani 1 1 d . . .
H37 H -0.0789 -0.1496 0.2978 0.043 Uiso 1 1 calc R . .
C38 C -0.05593(15) -0.1475(2) 0.39596(15) 0.0346(7) Uani 1 1 d . . .
H38 H -0.0946 -0.1779 0.3975 0.042 Uiso 1 1 calc R . .
C39 C 0.00113(14) -0.1150(2) 0.44887(14) 0.0284(6) Uani 1 1 d . . .
H39 H 0.0085 -0.1168 0.4932 0.034 Uiso 1 1 calc R . .
C40 C 0.11532(17) -0.2888(2) 0.44619(18) 0.0409(8) Uani 1 1 d . . .
H40 H 0.1586 -0.2605 0.4732 0.049 Uiso 1 1 calc R . .
C41 C 0.08838(18) -0.3023(2) 0.38043(17) 0.0396(8) Uani 1 1 d . . .
H41 H 0.1095 -0.2836 0.3533 0.048 Uiso 1 1 calc R . .
C42 C 0.0250(2) -0.3448(2) 0.35947(19) 0.0474(9) Uani 1 1 d . . .
H42 H -0.0049 -0.3613 0.3156 0.057 Uiso 1 1 calc R . .
C43 C 0.0121(2) -0.3587(2) 0.4126(2) 0.0463(9) Uani 1 1 d . . .
H43 H -0.0281 -0.3871 0.4122 0.056 Uiso 1 1 calc R . .
C44 C 0.06769(19) -0.3250(3) 0.46656(19) 0.0464(9) Uani 1 1 d . . .
H44 H 0.0727 -0.3257 0.5101 0.056 Uiso 1 1 calc R . .
C45 C 0.20972(13) -0.06067(19) 0.32813(12) 0.0215(5) Uani 1 1 d . . .
C46 C 0.22317(15) -0.0620(2) 0.27268(13) 0.0250(6) Uani 1 1 d . . .
C47 C 0.17495(18) -0.0700(2) 0.20821(14) 0.0367(8) Uani 1 1 d . . .
H47 H 0.1270 -0.0779 0.1931 0.044 Uiso 1 1 calc R . .
C48 C 0.2098(2) -0.0637(2) 0.17017(15) 0.0447(9) Uani 1 1 d . . .
H48 H 0.1898 -0.0658 0.1238 0.054 Uiso 1 1 calc R . .
C49 C 0.27772(19) -0.0530(2) 0.21007(16) 0.0401(8) Uani 1 1 d . . .
H49 H 0.3129 -0.0463 0.1962 0.048 Uiso 1 1 calc R . .
C50 C 0.28689(16) -0.0510(2) 0.27345(14) 0.0297(6) Uani 1 1 d . . .
H50 H 0.3293 -0.0442 0.3111 0.036 Uiso 1 1 calc R . .
C51 C 0.22174(17) 0.1776(2) 0.27266(16) 0.0362(7) Uani 1 1 d . . .
H51 H 0.2247 0.1789 0.3155 0.043 Uiso 1 1 calc R . .
C52 C 0.16293(18) 0.1682(3) 0.21624(19) 0.0471(9) Uani 1 1 d . . .
H52 H 0.1179 0.1627 0.2129 0.056 Uiso 1 1 calc R . .
C53 C 0.1808(2) 0.1689(3) 0.16482(17) 0.0501(10) Uani 1 1 d . . .
H53 H 0.1502 0.1642 0.1198 0.060 Uiso 1 1 calc R . .
C54 C 0.25021(19) 0.1785(2) 0.19059(16) 0.0418(8) Uani 1 1 d . . .
H54 H 0.2765 0.1808 0.1665 0.050 Uiso 1 1 calc R . .
C55 C 0.27555(17) 0.1835(2) 0.25704(16) 0.0362(7) Uani 1 1 d . . .
H55 H 0.3224 0.1900 0.2870 0.043 Uiso 1 1 calc R . .
C56 C 0.28497(15) 0.1077(2) 0.59998(13) 0.0322(7) Uani 1 1 d . . .
C57 C 0.26440(16) 0.1198(3) 0.65106(14) 0.0458(9) Uani 1 1 d . . .
C58 C 0.2807(2) 0.1974(4) 0.69512(16) 0.0585(12) Uani 1 1 d . . .
H58 H 0.3075 0.2537 0.6967 0.070 Uiso 1 1 calc R . .
C59 C 0.2505(2) 0.1780(5) 0.7361(2) 0.0820(14) Uani 1 1 d . . .
H59 H 0.2539 0.2183 0.7716 0.098 Uiso 1 1 calc R . .
C60 C 0.2170(2) 0.0925(5) 0.71870(19) 0.0820(14) Uani 1 1 d . . .
H60 H 0.1929 0.0620 0.7400 0.098 Uiso 1 1 calc R . .
C61 C 0.22548(18) 0.0526(4) 0.66662(16) 0.0652(14) Uani 1 1 d . . .
H61 H 0.2068 -0.0077 0.6447 0.078 Uiso 1 1 calc R . .
C62 C 0.4142(2) 0.0837(4) 0.7964(2) 0.0721(14) Uani 1 1 d . . .
H62 H 0.4412 0.1411 0.8010 0.087 Uiso 1 1 calc R . .
C63 C 0.3804(2) 0.0603(5) 0.83263(19) 0.0767(16) Uani 1 1 d . . .
H63 H 0.3798 0.0990 0.8672 0.092 Uiso 1 1 calc R . .
C64 C 0.3486(3) -0.0245(6) 0.8120(3) 0.101(2) Uani 1 1 d . . .
H64 H 0.3215 -0.0572 0.8294 0.121 Uiso 1 1 calc R . .
C65 C 0.3609(3) -0.0581(5) 0.7618(3) 0.099(2) Uani 1 1 d . . .
H65 H 0.3444 -0.1180 0.7383 0.119 Uiso 1 1 calc R . .
C66 C 0.4018(2) 0.0099(5) 0.7517(2) 0.0782(17) Uani 1 1 d . . .
H66 H 0.4186 0.0064 0.7196 0.094 Uiso 1 1 calc R . .
N1 N 0.37497(13) -0.10745(18) 0.58019(12) 0.0364(6) Uani 1 1 d . . .
H1A H 0.3670 -0.0476 0.5825 0.044 Uiso 1 1 calc R . .
H1B H 0.4103 -0.1331 0.6087 0.044 Uiso 1 1 calc R . .
N2 N 0.37187(12) 0.07698(18) 0.41623(11) 0.0291(5) Uani 1 1 d . . .
H2A H 0.3317 0.0620 0.3909 0.035 Uiso 1 1 calc R . .
H2B H 0.4000 0.0899 0.4015 0.035 Uiso 1 1 calc R . .
N3 N 0.12456(13) 0.14160(18) 0.35753(12) 0.0337(6) Uani 1 1 d . . .
H3A H 0.1266 0.0800 0.3573 0.040 Uiso 1 1 calc R . .
H3B H 0.0907 0.1708 0.3294 0.040 Uiso 1 1 calc R . .
N4 N 0.13820(15) -0.0443(2) 0.52460(12) 0.0470(8) Uani 1 1 d . . .
H4A H 0.1786 -0.0275 0.5475 0.056 Uiso 1 1 calc R . .
H4B H 0.1127 -0.0582 0.5422 0.056 Uiso 1 1 calc R . .
N5 N 0.15740(13) -0.10833(18) 0.32495(12) 0.0320(6) Uani 1 1 d . . .
H5A H 0.1480 -0.1086 0.3568 0.038 Uiso 1 1 calc R . .
H5B H 0.1327 -0.1391 0.2911 0.038 Uiso 1 1 calc R . .
N6 N 0.32836(14) 0.1681(2) 0.59658(13) 0.0402(7) Uani 1 1 d . . .
H6A H 0.3409 0.1624 0.5670 0.048 Uiso 1 1 calc R . .
H6B H 0.3442 0.2134 0.6240 0.048 Uiso 1 1 calc R . .
O1 O 0.28073(10) -0.12680(14) 0.48987(9) 0.0278(4) Uani 1 1 d . . .
O2 O 0.35022(9) 0.06141(13) 0.50072(8) 0.0226(4) Uani 1 1 d . . .
O3 O 0.22383(10) 0.15355(13) 0.44299(9) 0.0271(4) Uani 1 1 d . . .
O4 O 0.15133(9) -0.02900(14) 0.43547(9) 0.0257(4) Uani 1 1 d . . .
O5 O 0.24698(9) -0.01487(14) 0.37695(8) 0.0238(4) Uani 1 1 d . . .
O6 O 0.26104(10) 0.04103(16) 0.56061(9) 0.0305(5) Uani 1 1 d . . .
Fe1 Fe 0.32912(2) -0.36414(3) 0.579902(19) 0.02736(11) Uani 1 1 d . . .
Fe2 Fe 0.48413(2) 0.24434(3) 0.541943(19) 0.02392(10) Uani 1 1 d . . .
Fe3 Fe 0.12300(2) 0.35899(3) 0.448017(19) 0.02520(10) Uani 1 1 d . . .
Fe4 Fe 0.02719(2) -0.21748(3) 0.402835(19) 0.02568(10) Uani 1 1 d . . .
Fe5 Fe 0.22551(2) 0.05735(3) 0.224202(18) 0.02509(10) Uani 1 1 d . . .
Fe6 Fe 0.31498(2) 0.07070(5) 0.74075(2) 0.05060(16) Uani 1 1 d . . .
Co1 Co 0.252075(17) 0.01358(3) 0.466722(16) 0.01977(9) Uani 1 1 d . . .
B1 B 0.4521(3) 0.3416(5) 0.7392(3) 0.0806(19) Uani 1 1 d . . .
F1 F 0.39893(15) 0.3286(2) 0.68429(12) 0.0855(9) Uani 1 1 d . A .
F2A F 0.4501(5) 0.3179(7) 0.7924(2) 0.141(4) Uani 0.712(16) 1 d P A 1
F2B F 0.4127(10) 0.3836(13) 0.7669(8) 0.105(8) Uani 0.288(16) 1 d P A 2
F3 F 0.48483(19) 0.4244(3) 0.73756(19) 0.1308(15) Uani 1 1 d . A .
F4 F 0.4965(2) 0.2712(3) 0.7436(3) 0.178(2) Uani 1 1 d . A .
B2 B 0.54660(19) 0.8350(3) 0.70816(17) 0.0410(9) Uani 1 1 d . . .
F5 F 0.48166(9) 0.84022(16) 0.69897(9) 0.0486(5) Uani 1 1 d . . .
F6 F 0.58582(13) 0.8965(2) 0.75301(12) 0.0806(9) Uani 1 1 d . . .
F7 F 0.54813(11) 0.8525(2) 0.65061(10) 0.0626(7) Uani 1 1 d . . .
F8 F 0.56896(14) 0.7418(2) 0.72700(13) 0.0765(8) Uani 1 1 d . . .
O7 O 0.42008(16) 0.4094(2) 0.88600(14) 0.0605(8) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 122.7(3) . . ?
O1 C1 C2 119.8(3) . . ?
N1 C1 C2 117.4(3) . . ?
C6 C2 C3 107.7(3) . . ?
C6 C2 C1 127.3(3) . . ?
C3 C2 C1 124.9(3) . . ?
C6 C2 Fe1 70.12(18) . . ?
C3 C2 Fe1 70.38(17) . . ?
C1 C2 Fe1 123.1(2) . . ?
C4 C3 C2 107.4(3) . . ?
C4 C3 Fe1 70.08(19) . . ?
C2 C3 Fe1 68.26(17) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
Fe1 C3 H3 126.3 . . ?
C5 C4 C3 108.8(3) . . ?
C5 C4 Fe1 70.1(2) . . ?
C3 C4 Fe1 69.40(17) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe1 C4 H4 125.6 . . ?
C4 C5 C6 108.0(3) . . ?
C4 C5 Fe1 69.68(19) . . ?
C6 C5 Fe1 68.86(19) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
Fe1 C5 H5 126.0 . . ?
C5 C6 C2 108.0(3) . . ?
C5 C6 Fe1 70.54(19) . . ?
C2 C6 Fe1 68.60(17) . . ?
C5 C6 H6 126.0 . . ?
C2 C6 H6 126.0 . . ?
Fe1 C6 H6 126.0 . . ?
C11 C7 C8 108.1(4) . . ?
C11 C7 Fe1 69.3(2) . . ?
C8 C7 Fe1 70.3(2) . . ?
C11 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 125.9 . . ?
C7 C8 C9 108.3(4) . . ?
C7 C8 Fe1 69.2(2) . . ?
C9 C8 Fe1 70.2(2) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C8 C9 C10 107.7(4) . . ?
C8 C9 Fe1 69.4(2) . . ?
C10 C9 Fe1 69.3(2) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 126.2 . . ?
C11 C10 C9 107.5(4) . . ?
C11 C10 Fe1 68.7(2) . . ?
C9 C10 Fe1 70.1(2) . . ?
C11 C10 H10 126.3 . . ?
C9 C10 H10 126.3 . . ?
Fe1 C10 H10 126.3 . . ?
C7 C11 C10 108.5(4) . . ?
C7 C11 Fe1 70.2(2) . . ?
C10 C11 Fe1 70.5(2) . . ?
C7 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
Fe1 C11 H11 125.8 . . ?
O2 C12 N2 121.4(2) . . ?
O2 C12 C13 119.3(2) . . ?
N2 C12 C13 119.3(2) . . ?
C17 C13 C14 107.8(2) . . ?
C17 C13 C12 123.9(3) . . ?
C14 C13 C12 128.0(2) . . ?
C17 C13 Fe2 70.17(15) . . ?
C14 C13 Fe2 70.09(15) . . ?
C12 C13 Fe2 120.26(18) . . ?
C15 C14 C13 107.6(3) . . ?
C15 C14 Fe2 70.70(16) . . ?
C13 C14 Fe2 68.44(15) . . ?
C15 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
Fe2 C14 H14 126.2 . . ?
C16 C15 C14 108.3(3) . . ?
C16 C15 Fe2 70.11(17) . . ?
C14 C15 Fe2 68.67(16) . . ?
C16 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
Fe2 C15 H15 125.8 . . ?
C15 C16 C17 108.6(3) . . ?
C15 C16 Fe2 69.80(17) . . ?
C17 C16 Fe2 68.64(16) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 H16 125.7 . . ?
Fe2 C16 H16 125.7 . . ?
C16 C17 C13 107.7(3) . . ?
C16 C17 Fe2 70.92(16) . . ?
C13 C17 Fe2 68.44(15) . . ?
C16 C17 H17 126.2 . . ?
C13 C17 H17 126.2 . . ?
Fe2 C17 H17 126.2 . . ?
C22 C18 C19 108.6(3) . . ?
C22 C18 Fe2 70.41(19) . . ?
C19 C18 Fe2 69.96(18) . . ?
C22 C18 H18 125.7 . . ?
C19 C18 H18 125.7 . . ?
Fe2 C18 H18 125.7 . . ?
C20 C19 C18 107.6(4) . . ?
C20 C19 Fe2 69.8(2) . . ?
C18 C19 Fe2 69.34(18) . . ?
C20 C19 H19 126.2 . . ?
C18 C19 H19 126.2 . . ?
Fe2 C19 H19 126.2 . . ?
C19 C20 C21 108.6(3) . . ?
C19 C20 Fe2 70.0(2) . . ?
C21 C20 Fe2 69.9(2) . . ?
C19 C20 H20 125.7 . . ?
C21 C20 H20 125.7 . . ?
Fe2 C20 H20 125.7 . . ?
C20 C21 C22 108.1(3) . . ?
C20 C21 Fe2 69.8(2) . . ?
C22 C21 Fe2 69.98(19) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
Fe2 C21 H21 126.0 . . ?
C18 C22 C21 107.1(3) . . ?
C18 C22 Fe2 69.19(19) . . ?
C21 C22 Fe2 69.23(19) . . ?
C18 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
Fe2 C22 H22 126.5 . . ?
O3 C23 N3 123.1(3) . . ?
O3 C23 C24 119.7(3) . . ?
N3 C23 C24 117.2(3) . . ?
C28 C24 C25 108.1(3) . . ?
C28 C24 C23 127.0(3) . . ?
C25 C24 C23 124.3(3) . . ?
C28 C24 Fe3 70.28(16) . . ?
C25 C24 Fe3 69.90(16) . . ?
C23 C24 Fe3 118.2(2) . . ?
C26 C25 C24 107.4(3) . . ?
C26 C25 Fe3 70.62(18) . . ?
C24 C25 Fe3 68.59(17) . . ?
C26 C25 H25 126.3 . . ?
C24 C25 H25 126.3 . . ?
Fe3 C25 H25 126.3 . . ?
C27 C26 C25 108.6(3) . . ?
C27 C26 Fe3 70.32(18) . . ?
C25 C26 Fe3 68.75(17) . . ?
C27 C26 H26 125.7 . . ?
C25 C26 H26 125.7 . . ?
Fe3 C26 H26 125.7 . . ?
C26 C27 C28 108.7(3) . . ?
C26 C27 Fe3 69.71(18) . . ?
C28 C27 Fe3 68.73(16) . . ?
C26 C27 H27 125.6 . . ?
C28 C27 H27 125.6 . . ?
Fe3 C27 H27 125.6 . . ?
C27 C28 C24 107.2(3) . . ?
C27 C28 Fe3 70.64(18) . . ?
C24 C28 Fe3 68.41(16) . . ?
C27 C28 H28 126.4 . . ?
C24 C28 H28 126.4 . . ?
Fe3 C28 H28 126.4 . . ?
C33 C29 C30 108.8(3) . . ?
C33 C29 Fe3 69.90(19) . . ?
C30 C29 Fe3 70.1(2) . . ?
C33 C29 H29 125.6 . . ?
C30 C29 H29 125.6 . . ?
Fe3 C29 H29 125.6 . . ?
C29 C30 C31 107.2(3) . . ?
C29 C30 Fe3 69.4(2) . . ?
C31 C30 Fe3 69.37(19) . . ?
C29 C30 H30 126.4 . . ?
C31 C30 H30 126.4 . . ?
Fe3 C30 H30 126.4 . . ?
C32 C31 C30 108.1(3) . . ?
C32 C31 Fe3 69.63(19) . . ?
C30 C31 Fe3 69.85(19) . . ?
C32 C31 H31 125.9 . . ?
C30 C31 H31 125.9 . . ?
Fe3 C31 H31 125.9 . . ?
C31 C32 C33 108.1(3) . . ?
C31 C32 Fe3 69.80(19) . . ?
C33 C32 Fe3 69.76(19) . . ?
C31 C32 H32 125.9 . . ?
C33 C32 H32 125.9 . . ?
Fe3 C32 H32 125.9 . . ?
C29 C33 C32 107.7(3) . . ?
C29 C33 Fe3 69.7(2) . . ?
C32 C33 Fe3 69.58(19) . . ?
C29 C33 H33 126.1 . . ?
C32 C33 H33 126.1 . . ?
Fe3 C33 H33 126.1 . . ?
O4 C34 N4 121.7(3) . . ?
O4 C34 C35 119.8(2) . . ?
N4 C34 C35 118.5(3) . . ?
C36 C35 C39 108.1(3) . . ?
C36 C35 C34 124.2(3) . . ?
C39 C35 C34 127.2(3) . . ?
C36 C35 Fe4 70.55(17) . . ?
C39 C35 Fe4 70.00(17) . . ?
C34 C35 Fe4 119.0(2) . . ?
C37 C36 C35 106.9(3) . . ?
C37 C36 Fe4 70.31(18) . . ?
C35 C36 Fe4 67.79(16) . . ?
C37 C36 H36 126.6 . . ?
C35 C36 H36 126.6 . . ?
Fe4 C36 H36 126.6 . . ?
C38 C37 C36 109.0(3) . . ?
C38 C37 Fe4 69.56(18) . . ?
C36 C37 Fe4 69.06(17) . . ?
C38 C37 H37 125.5 . . ?
C36 C37 H37 125.5 . . ?
Fe4 C37 H37 125.5 . . ?
C37 C38 C39 108.9(3) . . ?
C37 C38 Fe4 70.23(18) . . ?
C39 C38 Fe4 68.96(17) . . ?
C37 C38 H38 125.5 . . ?
C39 C38 H38 125.5 . . ?
Fe4 C38 H38 125.5 . . ?
C38 C39 C35 107.1(3) . . ?
C38 C39 Fe4 70.41(18) . . ?
C35 C39 Fe4 68.09(16) . . ?
C38 C39 H39 126.4 . . ?
C35 C39 H39 126.4 . . ?
Fe4 C39 H39 126.4 . . ?
C41 C40 C44 107.1(3) . . ?
C41 C40 Fe4 70.0(2) . . ?
C44 C40 Fe4 68.93(19) . . ?
C41 C40 H40 126.4 . . ?
C44 C40 H40 126.4 . . ?
Fe4 C40 H40 126.4 . . ?
C40 C41 C42 108.9(3) . . ?
C40 C41 Fe4 69.76(19) . . ?
C42 C41 Fe4 69.4(2) . . ?
C40 C41 H41 125.6 . . ?
C42 C41 H41 125.6 . . ?
Fe4 C41 H41 125.6 . . ?
C43 C42 C41 108.2(3) . . ?
C43 C42 Fe4 69.3(2) . . ?
C41 C42 Fe4 70.06(19) . . ?
C43 C42 H42 125.9 . . ?
C41 C42 H42 125.9 . . ?
Fe4 C42 H42 125.9 . . ?
C42 C43 C44 107.8(3) . . ?
C42 C43 Fe4 70.0(2) . . ?
C44 C43 Fe4 69.7(2) . . ?
C42 C43 H43 126.1 . . ?
C44 C43 H43 126.1 . . ?
Fe4 C43 H43 126.1 . . ?
C43 C44 C40 108.0(3) . . ?
C43 C44 Fe4 69.5(2) . . ?
C40 C44 Fe4 69.71(19) . . ?
C43 C44 H44 126.0 . . ?
C40 C44 H44 126.0 . . ?
Fe4 C44 H44 126.0 . . ?
O5 C45 N5 121.7(2) . . ?
O5 C45 C46 120.5(2) . . ?
N5 C45 C46 117.8(2) . . ?
C50 C46 C47 108.1(3) . . ?
C50 C46 C45 125.6(3) . . ?
C47 C46 C45 126.3(3) . . ?
C50 C46 Fe5 69.39(16) . . ?
C47 C46 Fe5 70.24(17) . . ?
C45 C46 Fe5 123.8(2) . . ?
C48 C47 C46 107.0(3) . . ?
C48 C47 Fe5 69.58(18) . . ?
C46 C47 Fe5 68.74(16) . . ?
C48 C47 H47 126.5 . . ?
C46 C47 H47 126.5 . . ?
Fe5 C47 H47 126.5 . . ?
C49 C48 C47 108.6(3) . . ?
C49 C48 Fe5 69.87(18) . . ?
C47 C48 Fe5 69.76(18) . . ?
C49 C48 H48 125.7 . . ?
C47 C48 H48 125.7 . . ?
Fe5 C48 H48 125.7 . . ?
C48 C49 C50 108.9(3) . . ?
C48 C49 Fe5 70.0(2) . . ?
C50 C49 Fe5 69.13(17) . . ?
C48 C49 H49 125.6 . . ?
C50 C49 H49 125.6 . . ?
Fe5 C49 H49 125.6 . . ?
C49 C50 C46 107.5(3) . . ?
C49 C50 Fe5 70.34(19) . . ?
C46 C50 Fe5 69.42(16) . . ?
C49 C50 H50 126.3 . . ?
C46 C50 H50 126.3 . . ?
Fe5 C50 H50 126.3 . . ?
C55 C51 C52 108.4(3) . . ?
C55 C51 Fe5 69.84(18) . . ?
C52 C51 Fe5 69.5(2) . . ?
C55 C51 H51 125.8 . . ?
C52 C51 H51 125.8 . . ?
Fe5 C51 H51 125.8 . . ?
C51 C52 C53 107.6(3) . . ?
C51 C52 Fe5 70.20(19) . . ?
C53 C52 Fe5 69.4(2) . . ?
C51 C52 H52 126.2 . . ?
C53 C52 H52 126.2 . . ?
Fe5 C52 H52 126.2 . . ?
C54 C53 C52 107.5(3) . . ?
C54 C53 Fe5 69.92(19) . . ?
C52 C53 Fe5 69.59(19) . . ?
C54 C53 H53 126.2 . . ?
C52 C53 H53 126.2 . . ?
Fe5 C53 H53 126.2 . . ?
C53 C54 C55 108.4(3) . . ?
C53 C54 Fe5 69.7(2) . . ?
C55 C54 Fe5 70.09(18) . . ?
C53 C54 H54 125.8 . . ?
C55 C54 H54 125.8 . . ?
Fe5 C54 H54 125.8 . . ?
C51 C55 C54 108.0(3) . . ?
C51 C55 Fe5 69.98(18) . . ?
C54 C55 Fe5 69.53(19) . . ?
C51 C55 H55 126.0 . . ?
C54 C55 H55 126.0 . . ?
Fe5 C55 H55 126.0 . . ?
O6 C56 N6 121.3(3) . . ?
O6 C56 C57 120.0(3) . . ?
N6 C56 C57 118.7(3) . . ?
C58 C57 C61 107.5(3) . . ?
C58 C57 C56 127.2(4) . . ?
C61 C57 C56 125.2(4) . . ?
C58 C57 Fe6 69.7(2) . . ?
C61 C57 Fe6 68.9(2) . . ?
C56 C57 Fe6 125.3(2) . . ?
C59 C58 C57 107.4(5) . . ?
C59 C58 Fe6 70.2(3) . . ?
C57 C58 Fe6 69.1(2) . . ?
C59 C58 H58 126.3 . . ?
C57 C58 H58 126.3 . . ?
Fe6 C58 H58 126.3 . . ?
C60 C59 C58 108.8(4) . . ?
C60 C59 Fe6 70.3(3) . . ?
C58 C59 Fe6 69.0(2) . . ?
C60 C59 H59 125.6 . . ?
C58 C59 H59 125.6 . . ?
Fe6 C59 H59 125.6 . . ?
C59 C60 C61 109.5(5) . . ?
C59 C60 Fe6 70.6(3) . . ?
C61 C60 Fe6 68.3(2) . . ?
C59 C60 H60 125.2 . . ?
C61 C60 H60 125.2 . . ?
Fe6 C60 H60 125.2 . . ?
C60 C61 C57 106.7(5) . . ?
C60 C61 Fe6 70.5(2) . . ?
C57 C61 Fe6 69.6(2) . . ?
C60 C61 H61 126.6 . . ?
C57 C61 H61 126.6 . . ?
Fe6 C61 H61 126.6 . . ?
C63 C62 C66 107.4(5) . . ?
C63 C62 Fe6 69.0(2) . . ?
C66 C62 Fe6 69.6(3) . . ?
C63 C62 H62 126.3 . . ?
C66 C62 H62 126.3 . . ?
Fe6 C62 H62 126.3 . . ?
C64 C63 C62 108.9(5) . . ?
C64 C63 Fe6 70.0(3) . . ?
C62 C63 Fe6 70.5(2) . . ?
C64 C63 H63 125.5 . . ?
C62 C63 H63 125.5 . . ?
Fe6 C63 H63 125.5 . . ?
C63 C64 C65 109.0(6) . . ?
C63 C64 Fe6 70.7(3) . . ?
C65 C64 Fe6 70.1(3) . . ?
C63 C64 H64 125.5 . . ?
C65 C64 H64 125.5 . . ?
Fe6 C64 H64 125.5 . . ?
C64 C65 C66 107.3(6) . . ?
C64 C65 Fe6 69.1(4) . . ?
C66 C65 Fe6 70.1(3) . . ?
C64 C65 H65 126.3 . . ?
C66 C65 H65 126.3 . . ?
Fe6 C65 H65 126.3 . . ?
C65 C66 C62 107.4(5) . . ?
C65 C66 Fe6 69.3(3) . . ?
C62 C66 Fe6 70.0(3) . . ?
C65 C66 H66 126.3 . . ?
C62 C66 H66 126.3 . . ?
Fe6 C66 H66 126.3 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C12 N2 H2A 120.0 . . ?
C12 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C23 N3 H3A 120.0 . . ?
C23 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C34 N4 H4A 120.0 . . ?
C34 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C45 N5 H5A 120.0 . . ?
C45 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C56 N6 H6A 120.0 . . ?
C56 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C1 O1 Co1 129.90(19) . . ?
C12 O2 Co1 136.67(17) . . ?
C23 O3 Co1 133.14(19) . . ?
C34 O4 Co1 134.53(18) . . ?
C45 O5 Co1 137.30(18) . . ?
C56 O6 Co1 134.7(2) . . ?
C2 Fe1 C11 115.21(15) . . ?
C2 Fe1 C7 107.56(14) . . ?
C11 Fe1 C7 40.50(17) . . ?
C2 Fe1 C6 41.29(13) . . ?
C11 Fe1 C6 105.53(17) . . ?
C7 Fe1 C6 127.80(16) . . ?
C2 Fe1 C10 148.20(15) . . ?
C11 Fe1 C10 40.85(17) . . ?
C7 Fe1 C10 68.36(17) . . ?
C6 Fe1 C10 114.77(16) . . ?
C2 Fe1 C8 130.23(14) . . ?
C11 Fe1 C8 68.15(18) . . ?
C7 Fe1 C8 40.50(17) . . ?
C6 Fe1 C8 167.40(16) . . ?
C10 Fe1 C8 68.16(17) . . ?
C2 Fe1 C3 41.36(12) . . ?
C11 Fe1 C3 150.37(15) . . ?
C7 Fe1 C3 118.81(14) . . ?
C6 Fe1 C3 69.03(14) . . ?
C10 Fe1 C3 168.44(15) . . ?
C8 Fe1 C3 110.69(15) . . ?
C2 Fe1 C9 169.37(15) . . ?
C11 Fe1 C9 68.41(17) . . ?
C7 Fe1 C9 68.20(16) . . ?
C6 Fe1 C9 149.01(15) . . ?
C10 Fe1 C9 40.63(16) . . ?
C8 Fe1 C9 40.40(16) . . ?
C3 Fe1 C9 131.15(15) . . ?
C2 Fe1 C4 68.81(12) . . ?
C11 Fe1 C4 166.26(17) . . ?
C7 Fe1 C4 152.81(17) . . ?
C6 Fe1 C4 68.24(14) . . ?
C10 Fe1 C4 129.27(16) . . ?
C8 Fe1 C4 120.30(16) . . ?
C3 Fe1 C4 40.52(13) . . ?
C9 Fe1 C4 110.19(15) . . ?
C2 Fe1 C5 68.89(13) . . ?
C11 Fe1 C5 127.30(18) . . ?
C7 Fe1 C5 165.71(18) . . ?
C6 Fe1 C5 40.60(13) . . ?
C10 Fe1 C5 106.92(17) . . ?
C8 Fe1 C5 151.82(16) . . ?
C3 Fe1 C5 68.33(15) . . ?
C9 Fe1 C5 117.66(16) . . ?
C4 Fe1 C5 40.23(15) . . ?
C13 Fe2 C18 106.81(13) . . ?
C13 Fe2 C14 41.47(11) . . ?
C18 Fe2 C14 121.84(13) . . ?
C13 Fe2 C17 41.39(10) . . ?
C18 Fe2 C17 123.63(13) . . ?
C14 Fe2 C17 69.31(11) . . ?
C13 Fe2 C20 158.49(15) . . ?
C18 Fe2 C20 67.97(14) . . ?
C14 Fe2 C20 122.09(15) . . ?
C17 Fe2 C20 158.84(15) . . ?
C13 Fe2 C21 159.10(15) . . ?
C18 Fe2 C21 68.10(15) . . ?
C14 Fe2 C21 158.62(14) . . ?
C17 Fe2 C21 123.24(14) . . ?
C20 Fe2 C21 40.35(16) . . ?
C13 Fe2 C19 122.29(14) . . ?
C18 Fe2 C19 40.70(14) . . ?
C14 Fe2 C19 106.26(14) . . ?
C17 Fe2 C19 159.69(14) . . ?
C20 Fe2 C19 40.22(16) . . ?
C21 Fe2 C19 67.97(16) . . ?
C13 Fe2 C22 122.26(13) . . ?
C18 Fe2 C22 40.41(15) . . ?
C14 Fe2 C22 158.24(13) . . ?
C17 Fe2 C22 108.09(13) . . ?
C20 Fe2 C22 68.21(15) . . ?
C21 Fe2 C22 40.79(14) . . ?
C19 Fe2 C22 68.28(15) . . ?
C13 Fe2 C15 68.85(11) . . ?
C18 Fe2 C15 157.92(14) . . ?
C14 Fe2 C15 40.63(11) . . ?
C17 Fe2 C15 68.31(12) . . ?
C20 Fe2 C15 107.68(14) . . ?
C21 Fe2 C15 123.57(14) . . ?
C19 Fe2 C15 121.99(14) . . ?
C22 Fe2 C15 160.14(14) . . ?
C13 Fe2 C16 68.63(11) . . ?
C18 Fe2 C16 160.36(14) . . ?
C14 Fe2 C16 68.23(11) . . ?
C17 Fe2 C16 40.44(11) . . ?
C20 Fe2 C16 123.25(14) . . ?
C21 Fe2 C16 108.95(14) . . ?
C19 Fe2 C16 157.97(14) . . ?
C22 Fe2 C16 124.65(14) . . ?
C15 Fe2 C16 40.09(12) . . ?
C24 Fe3 C29 106.96(13) . . ?
C24 Fe3 C32 154.08(14) . . ?
C29 Fe3 C32 68.10(15) . . ?
C24 Fe3 C25 41.51(12) . . ?
C29 Fe3 C25 119.82(15) . . ?
C32 Fe3 C25 163.37(13) . . ?
C24 Fe3 C31 163.40(14) . . ?
C29 Fe3 C31 68.18(15) . . ?
C32 Fe3 C31 40.57(14) . . ?
C25 Fe3 C31 125.85(14) . . ?
C24 Fe3 C33 119.00(14) . . ?
C29 Fe3 C33 40.42(16) . . ?
C32 Fe3 C33 40.66(15) . . ?
C25 Fe3 C33 154.36(14) . . ?
C31 Fe3 C33 68.34(14) . . ?
C24 Fe3 C28 41.31(12) . . ?
C29 Fe3 C28 125.59(15) . . ?
C32 Fe3 C28 119.45(14) . . ?
C25 Fe3 C28 69.42(13) . . ?
C31 Fe3 C28 154.39(14) . . ?
C33 Fe3 C28 107.02(14) . . ?
C24 Fe3 C30 125.35(14) . . ?
C29 Fe3 C30 40.56(16) . . ?
C32 Fe3 C30 68.44(15) . . ?
C25 Fe3 C30 107.24(14) . . ?
C31 Fe3 C30 40.78(15) . . ?
C33 Fe3 C30 68.40(16) . . ?
C28 Fe3 C30 163.07(14) . . ?
C24 Fe3 C26 68.80(12) . . ?
C29 Fe3 C26 155.01(17) . . ?
C32 Fe3 C26 126.52(14) . . ?
C25 Fe3 C26 40.63(12) . . ?
C31 Fe3 C26 108.48(14) . . ?
C33 Fe3 C26 163.50(15) . . ?
C28 Fe3 C26 68.42(13) . . ?
C30 Fe3 C26 120.54(16) . . ?
C24 Fe3 C27 68.56(12) . . ?
C29 Fe3 C27 163.39(17) . . ?
C32 Fe3 C27 108.51(14) . . ?
C25 Fe3 C27 68.17(13) . . ?
C31 Fe3 C27 120.60(14) . . ?
C33 Fe3 C27 126.51(15) . . ?
C28 Fe3 C27 40.64(12) . . ?
C30 Fe3 C27 154.96(16) . . ?
C26 Fe3 C27 39.96(14) . . ?
C35 Fe4 C39 41.91(11) . . ?
C35 Fe4 C43 159.24(14) . . ?
C39 Fe4 C43 121.55(14) . . ?
C35 Fe4 C44 122.80(15) . . ?
C39 Fe4 C44 105.50(14) . . ?
C43 Fe4 C44 40.80(16) . . ?
C35 Fe4 C42 158.44(13) . . ?
C39 Fe4 C42 158.81(14) . . ?
C43 Fe4 C42 40.68(15) . . ?
C44 Fe4 C42 68.34(16) . . ?
C35 Fe4 C36 41.66(11) . . ?
C39 Fe4 C36 69.94(12) . . ?
C43 Fe4 C36 157.30(15) . . ?
C44 Fe4 C36 160.95(15) . . ?
C42 Fe4 C36 122.42(14) . . ?
C35 Fe4 C40 106.75(13) . . ?
C39 Fe4 C40 121.24(13) . . ?
C43 Fe4 C40 69.13(15) . . ?
C44 Fe4 C40 41.35(14) . . ?
C42 Fe4 C40 68.40(16) . . ?
C36 Fe4 C40 124.15(13) . . ?
C35 Fe4 C38 69.13(12) . . ?
C39 Fe4 C38 40.63(12) . . ?
C43 Fe4 C38 106.30(14) . . ?
C44 Fe4 C38 120.57(14) . . ?
C42 Fe4 C38 123.65(15) . . ?
C36 Fe4 C38 68.68(12) . . ?
C40 Fe4 C38 157.01(14) . . ?
C35 Fe4 C41 122.37(13) . . ?
C39 Fe4 C41 157.94(14) . . ?
C43 Fe4 C41 68.39(14) . . ?
C44 Fe4 C41 68.24(14) . . ?
C42 Fe4 C41 40.53(14) . . ?
C36 Fe4 C41 108.69(13) . . ?
C40 Fe4 C41 40.19(14) . . ?
C38 Fe4 C41 160.86(14) . . ?
C35 Fe4 C37 68.92(13) . . ?
C39 Fe4 C37 68.52(12) . . ?
C43 Fe4 C37 121.45(15) . . ?
C44 Fe4 C37 156.39(14) . . ?
C42 Fe4 C37 108.54(15) . . ?
C36 Fe4 C37 40.63(12) . . ?
C40 Fe4 C37 161.26(14) . . ?
C38 Fe4 C37 40.21(12) . . ?
C41 Fe4 C37 125.61(14) . . ?
C50 Fe5 C46 41.18(12) . . ?
C50 Fe5 C53 165.17(15) . . ?
C46 Fe5 C53 152.22(15) . . ?
C50 Fe5 C52 152.06(14) . . ?
C46 Fe5 C52 119.19(14) . . ?
C53 Fe5 C52 41.03(15) . . ?
C50 Fe5 C54 127.27(14) . . ?
C46 Fe5 C54 166.75(13) . . ?
C53 Fe5 C54 40.39(15) . . ?
C52 Fe5 C54 68.22(15) . . ?
C50 Fe5 C49 40.53(12) . . ?
C46 Fe5 C49 68.34(12) . . ?
C53 Fe5 C49 127.47(15) . . ?
C52 Fe5 C49 166.87(15) . . ?
C54 Fe5 C49 106.79(14) . . ?
C50 Fe5 C55 107.53(13) . . ?
C46 Fe5 C55 129.57(12) . . ?
C53 Fe5 C55 68.07(15) . . ?
C52 Fe5 C55 67.95(15) . . ?
C54 Fe5 C55 40.38(13) . . ?
C49 Fe5 C55 116.73(14) . . ?
C50 Fe5 C48 68.31(14) . . ?
C46 Fe5 C48 68.45(12) . . ?
C53 Fe5 C48 107.75(16) . . ?
C52 Fe5 C48 130.00(17) . . ?
C54 Fe5 C48 116.37(14) . . ?
C49 Fe5 C48 40.09(15) . . ?
C55 Fe5 C48 149.23(14) . . ?
C50 Fe5 C51 118.30(13) . . ?
C46 Fe5 C51 109.99(12) . . ?
C53 Fe5 C51 68.18(15) . . ?
C52 Fe5 C51 40.31(14) . . ?
C54 Fe5 C51 67.77(14) . . ?
C49 Fe5 C51 150.56(15) . . ?
C55 Fe5 C51 40.18(13) . . ?
C48 Fe5 C51 168.90(15) . . ?
C50 Fe5 C47 69.08(13) . . ?
C46 Fe5 C47 41.02(11) . . ?
C53 Fe5 C47 117.94(15) . . ?
C52 Fe5 C47 109.68(15) . . ?
C54 Fe5 C47 150.13(13) . . ?
C49 Fe5 C47 68.17(15) . . ?
C55 Fe5 C47 168.76(13) . . ?
C48 Fe5 C47 40.66(13) . . ?
C51 Fe5 C47 131.06(14) . . ?
C64 Fe6 C63 39.4(2) . . ?
C64 Fe6 C61 120.5(2) . . ?
C63 Fe6 C61 154.1(2) . . ?
C64 Fe6 C65 40.8(3) . . ?
C63 Fe6 C65 67.7(2) . . ?
C61 Fe6 C65 108.0(2) . . ?
C64 Fe6 C57 157.8(3) . . ?
C63 Fe6 C57 162.3(2) . . ?
C61 Fe6 C57 41.44(17) . . ?
C65 Fe6 C57 123.2(2) . . ?
C64 Fe6 C66 68.2(2) . . ?
C63 Fe6 C66 68.1(2) . . ?
C61 Fe6 C66 126.4(2) . . ?
C65 Fe6 C66 40.6(2) . . ?
C57 Fe6 C66 110.02(16) . . ?
C64 Fe6 C58 158.6(2) . . ?
C63 Fe6 C58 123.9(2) . . ?
C61 Fe6 C58 69.4(2) . . ?
C65 Fe6 C58 159.2(2) . . ?
C57 Fe6 C58 41.24(15) . . ?
C66 Fe6 C58 123.3(2) . . ?
C64 Fe6 C62 67.5(2) . . ?
C63 Fe6 C62 40.53(19) . . ?
C61 Fe6 C62 163.84(18) . . ?
C65 Fe6 C62 68.0(2) . . ?
C57 Fe6 C62 126.55(18) . . ?
C66 Fe6 C62 40.5(2) . . ?
C58 Fe6 C62 108.5(2) . . ?
C64 Fe6 C60 106.3(2) . . ?
C63 Fe6 C60 118.66(18) . . ?
C61 Fe6 C60 41.21(16) . . ?
C65 Fe6 C60 124.7(3) . . ?
C57 Fe6 C60 68.61(16) . . ?
C66 Fe6 C60 162.9(3) . . ?
C58 Fe6 C60 67.7(2) . . ?
C62 Fe6 C60 154.1(2) . . ?
C64 Fe6 C59 121.7(2) . . ?
C63 Fe6 C59 106.0(2) . . ?
C61 Fe6 C59 68.5(2) . . ?
C65 Fe6 C59 159.0(3) . . ?
C57 Fe6 C59 68.73(15) . . ?
C66 Fe6 C59 157.6(3) . . ?
C58 Fe6 C59 40.82(17) . . ?
C62 Fe6 C59 121.1(2) . . ?
C60 Fe6 C59 39.1(2) . . ?
O3 Co1 O1 179.45(8) . . ?
O3 Co1 O2 87.06(8) . . ?
O1 Co1 O2 92.73(8) . . ?
O3 Co1 O5 91.81(8) . . ?
O1 Co1 O5 87.69(8) . . ?
O2 Co1 O5 91.78(7) . . ?
O3 Co1 O4 90.95(8) . . ?
O1 Co1 O4 89.28(8) . . ?
O2 Co1 O4 176.69(8) . . ?
O5 Co1 O4 90.93(7) . . ?
O3 Co1 O6 89.38(8) . . ?
O1 Co1 O6 91.11(8) . . ?
O2 Co1 O6 86.56(7) . . ?
O5 Co1 O6 177.90(8) . . ?
O4 Co1 O6 90.78(7) . . ?
F2A B1 F1 120.0(7) . . ?
F2A B1 F4 94.1(7) . . ?
F1 B1 F4 106.8(5) . . ?
F2A B1 F3 118.5(5) . . ?
F1 B1 F3 110.5(5) . . ?
F4 B1 F3 103.0(6) . . ?
F2A B1 F2B 52.0(7) . . ?
F1 B1 F2B 91.6(9) . . ?
F4 B1 F2B 146.1(11) . . ?
F3 B1 F2B 96.4(7) . . ?
F6 B2 F5 111.9(3) . . ?
F6 B2 F7 111.4(3) . . ?
F5 B2 F7 108.1(3) . . ?
F6 B2 F8 108.9(3) . . ?
F5 B2 F8 108.0(3) . . ?
F7 B2 F8 108.4(3) . . ?
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 O1 1.250(3) . ?
C1 N1 1.328(4) . ?
C1 C2 1.464(4) . ?
C2 C6 1.425(4) . ?
C2 C3 1.431(4) . ?
C2 Fe1 2.011(3) . ?
C3 C4 1.415(4) . ?
C3 Fe1 2.039(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.411(5) . ?
C4 Fe1 2.048(3) . ?
C4 H4 0.9800 . ?
C5 C6 1.417(5) . ?
C5 Fe1 2.054(3) . ?
C5 H5 0.9800 . ?
C6 Fe1 2.031(3) . ?
C6 H6 0.9800 . ?
C7 C11 1.397(6) . ?
C7 C8 1.406(6) . ?
C7 Fe1 2.024(4) . ?
C7 H7 0.9800 . ?
C8 C9 1.410(6) . ?
C8 Fe1 2.038(4) . ?
C8 H8 0.9800 . ?
C9 C10 1.418(6) . ?
C9 Fe1 2.047(3) . ?
C9 H9 0.9800 . ?
C10 C11 1.413(6) . ?
C10 Fe1 2.036(3) . ?
C10 H10 0.9800 . ?
C11 Fe1 2.013(4) . ?
C11 H11 0.9800 . ?
C12 O2 1.263(3) . ?
C12 N2 1.317(3) . ?
C12 C13 1.467(4) . ?
C13 C17 1.430(4) . ?
C13 C14 1.432(4) . ?
C13 Fe2 2.011(3) . ?
C14 C15 1.421(4) . ?
C14 Fe2 2.033(3) . ?
C14 H14 0.9800 . ?
C15 C16 1.414(4) . ?
C15 Fe2 2.060(3) . ?
C15 H15 0.9800 . ?
C16 C17 1.417(4) . ?
C16 Fe2 2.064(3) . ?
C16 H16 0.9800 . ?
C17 Fe2 2.034(3) . ?
C17 H17 0.9800 . ?
C18 C22 1.409(5) . ?
C18 C19 1.417(5) . ?
C18 Fe2 2.033(3) . ?
C18 H18 0.9800 . ?
C19 C20 1.402(6) . ?
C19 Fe2 2.041(3) . ?
C19 H19 0.9800 . ?
C20 C21 1.406(6) . ?
C20 Fe2 2.037(3) . ?
C20 H20 0.9800 . ?
C21 C22 1.424(5) . ?
C21 Fe2 2.039(3) . ?
C21 H21 0.9800 . ?
C22 Fe2 2.049(3) . ?
C22 H22 0.9800 . ?
C23 O3 1.245(3) . ?
C23 N3 1.324(4) . ?
C23 C24 1.477(4) . ?
C24 C28 1.428(4) . ?
C24 C25 1.432(4) . ?
C24 Fe3 2.012(3) . ?
C25 C26 1.418(4) . ?
C25 Fe3 2.030(3) . ?
C25 H25 0.9800 . ?
C26 C27 1.407(5) . ?
C26 Fe3 2.054(3) . ?
C26 H26 0.9800 . ?
C27 C28 1.424(4) . ?
C27 Fe3 2.062(3) . ?
C27 H27 0.9800 . ?
C28 Fe3 2.037(3) . ?
C28 H28 0.9800 . ?
C29 C33 1.403(6) . ?
C29 C30 1.410(6) . ?
C29 Fe3 2.029(3) . ?
C29 H29 0.9800 . ?
C30 C31 1.418(5) . ?
C30 Fe3 2.038(3) . ?
C30 H30 0.9800 . ?
C31 C32 1.408(5) . ?
C31 Fe3 2.031(3) . ?
C31 H31 0.9800 . ?
C32 C33 1.411(5) . ?
C32 Fe3 2.029(3) . ?
C32 H32 0.9800 . ?
C33 Fe3 2.032(3) . ?
C33 H33 0.9800 . ?
C34 O4 1.263(3) . ?
C34 N4 1.312(4) . ?
C34 C35 1.465(4) . ?
C35 C36 1.436(4) . ?
C35 C39 1.440(4) . ?
C35 Fe4 2.001(3) . ?
C36 C37 1.420(4) . ?
C36 Fe4 2.037(3) . ?
C36 H36 0.9800 . ?
C37 C38 1.409(4) . ?
C37 Fe4 2.054(3) . ?
C37 H37 0.9800 . ?
C38 C39 1.414(4) . ?
C38 Fe4 2.045(3) . ?
C38 H38 0.9800 . ?
C39 Fe4 2.026(3) . ?
C39 H39 0.9800 . ?
C40 C41 1.404(5) . ?
C40 C44 1.438(5) . ?
C40 Fe4 2.042(3) . ?
C40 H40 0.9800 . ?
C41 C42 1.414(5) . ?
C41 Fe4 2.046(3) . ?
C41 H41 0.9800 . ?
C42 C43 1.413(5) . ?
C42 Fe4 2.037(3) . ?
C42 H42 0.9800 . ?
C43 C44 1.415(6) . ?
C43 Fe4 2.028(3) . ?
C43 H43 0.9800 . ?
C44 Fe4 2.031(3) . ?
C44 H44 0.9800 . ?
C45 O5 1.259(3) . ?
C45 N5 1.321(4) . ?
C45 C46 1.460(4) . ?
C46 C50 1.428(4) . ?
C46 C47 1.430(4) . ?
C46 Fe5 2.031(3) . ?
C47 C48 1.424(5) . ?
C47 Fe5 2.051(3) . ?
C47 H47 0.9800 . ?
C48 C49 1.403(5) . ?
C48 Fe5 2.048(3) . ?
C48 H48 0.9800 . ?
C49 C50 1.412(4) . ?
C49 Fe5 2.046(3) . ?
C49 H49 0.9800 . ?
C50 Fe5 2.030(3) . ?
C50 H50 0.9800 . ?
C51 C55 1.407(5) . ?
C51 C52 1.409(5) . ?
C51 Fe5 2.049(3) . ?
C51 H51 0.9800 . ?
C52 C53 1.429(5) . ?
C52 Fe5 2.040(3) . ?
C52 H52 0.9800 . ?
C53 C54 1.408(5) . ?
C53 Fe5 2.037(3) . ?
C53 H53 0.9800 . ?
C54 C55 1.411(5) . ?
C54 Fe5 2.040(3) . ?
C54 H54 0.9800 . ?
C55 Fe5 2.048(3) . ?
C55 H55 0.9800 . ?
C56 O6 1.255(4) . ?
C56 N6 1.315(4) . ?
C56 C57 1.471(4) . ?
C57 C58 1.430(5) . ?
C57 C61 1.431(6) . ?
C57 Fe6 2.027(3) . ?
C58 C59 1.424(6) . ?
C58 Fe6 2.035(5) . ?
C58 H58 0.9800 . ?
C59 C60 1.372(8) . ?
C59 Fe6 2.050(5) . ?
C59 H59 0.9800 . ?
C60 C61 1.430(6) . ?
C60 Fe6 2.046(4) . ?
C60 H60 0.9800 . ?
C61 Fe6 2.017(4) . ?
C61 H61 0.9800 . ?
C62 C63 1.404(6) . ?
C62 C66 1.408(7) . ?
C62 Fe6 2.037(4) . ?
C62 H62 0.9800 . ?
C63 C64 1.356(8) . ?
C63 Fe6 2.017(4) . ?
C63 H63 0.9800 . ?
C64 C65 1.405(9) . ?
C64 Fe6 2.008(5) . ?
C64 H64 0.9800 . ?
C65 C66 1.407(8) . ?
C65 Fe6 2.021(6) . ?
C65 H65 0.9800 . ?
C66 Fe6 2.032(4) . ?
C66 H66 0.9800 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
O1 Co1 2.0576(19) . ?
O2 Co1 2.0939(19) . ?
O3 Co1 2.0523(19) . ?
O4 Co1 2.1306(19) . ?
O5 Co1 2.0996(18) . ?
O6 Co1 2.1601(19) . ?
B1 F2A 1.312(9) . ?
B1 F1 1.332(6) . ?
B1 F4 1.369(8) . ?
B1 F3 1.377(7) . ?
B1 F2B 1.431(16) . ?
B2 F6 1.345(5) . ?
B2 F5 1.376(4) . ?
B2 F7 1.389(4) . ?
B2 F8 1.393(5) . ?
