#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:09:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178803 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/57/4105742.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_4105742
loop_
_publ_author_name
'Masayuki Nihei'
'Yoshihiro Sekine'
'Naoki Suganami'
'Kento Nakazawa'
'Akiko Nakao'
'Hironori Nakao'
'Youichi Murakami'
'Hiroki Oshio'
_publ_contact_author_address
;Graduate School of Pure and Applied Sciences, University of Tsukuba
Tennodai 1-1-1, Tsukuba, Ibaraki 305-8571, Japan
;
_publ_contact_author_email       oshio@chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-29-853-4238
_publ_contact_author_name        'Hiroki Oshio'
_publ_contact_author_phone       +81-29-853-4238
_publ_section_title
;
 Controlled Intramolecular Electron Transfers in Cyanide-Bridged Molecular
 Squares by Chemical Modifications and External Stimuli
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3592
_journal_page_last               3600
_journal_paper_doi               10.1021/ja109721w
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C48 H58 B Co F6 Fe N13 O2 P'
_chemical_formula_weight         1119.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.658(5)
_cell_angle_beta                 97.462(6)
_cell_angle_gamma                105.884(5)
_cell_formula_units_Z            2
_cell_length_a                   12.415(4)
_cell_length_b                   14.797(5)
_cell_length_c                   17.908(6)
_cell_measurement_reflns_used    945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.892
_cell_measurement_theta_min      2.459
_cell_volume                     2788.9(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13300
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.9680
_exptl_absorpt_correction_T_min  0.9374
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.243
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1535P)²+1.3203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                6561
_reflns_number_total             8670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109721w_si_002_1.cif
_cod_data_source_block           yy35fc
_cod_original_cell_volume        2788.9(17)
_cod_database_code               4105742
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.50313(6) 0.39558(5) 0.28998(4) 0.0181(2) Uani 1 1 d . . .
Fe1 Fe 0.26466(6) 0.27730(6) 0.45378(5) 0.0187(2) Uani 1 1 d . . .
P1 P 0.48503(15) 0.21801(12) 0.94659(10) 0.0331(4) Uani 1 1 d . . .
N1 N 0.5932(4) 0.5201(3) 0.3882(3) 0.0194(10) Uani 1 1 d . . .
N2 N 0.4074(4) 0.3496(3) 0.3498(3) 0.0209(10) Uani 1 1 d . . .
N3 N 0.1004(5) 0.3886(4) 0.4287(4) 0.0439(14) Uani 1 1 d . . .
N4 N 0.1686(4) 0.1393(3) 0.3525(3) 0.0206(10) Uani 1 1 d . . .
N5 N 0.1442(4) 0.0480(3) 0.3600(3) 0.0226(10) Uani 1 1 d . . .
N6 N 0.1769(4) 0.2275(3) 0.5239(3) 0.0216(10) Uani 1 1 d . . .
N7 N 0.1559(4) 0.1277(3) 0.5144(3) 0.0226(10) Uani 1 1 d . . .
N8 N 0.3730(4) 0.2066(3) 0.4735(3) 0.0219(10) Uani 1 1 d . . .
N9 N 0.3320(4) 0.1078(3) 0.4669(3) 0.0224(10) Uani 1 1 d . . .
N10 N 0.4164(4) 0.2621(3) 0.1924(3) 0.0204(10) Uani 1 1 d . . .
N11 N 0.5960(4) 0.3182(3) 0.3107(3) 0.0191(10) Uani 1 1 d . . .
N12 N 0.5927(4) 0.4460(3) 0.2252(3) 0.0205(10) Uani 1 1 d . . .
N13 N 0.4137(4) 0.4758(3) 0.2698(3) 0.0209(10) Uani 1 1 d . . .
F1 F 0.4701(3) 0.3217(3) 1.0135(2) 0.0456(10) Uani 1 1 d . . .
F2 F 0.6223(3) 0.2806(3) 0.9736(2) 0.0412(9) Uani 1 1 d . . .
F3 F 0.5024(3) 0.1814(3) 1.0187(2) 0.0420(9) Uani 1 1 d . . .
F4 F 0.3475(3) 0.1546(3) 0.9181(2) 0.0433(9) Uani 1 1 d . . .
F5 F 0.5011(4) 0.1146(3) 0.8792(2) 0.0451(10) Uani 1 1 d . . .
F6 F 0.4680(4) 0.2558(3) 0.8742(2) 0.0463(10) Uani 1 1 d . . .
C1 C 0.3542(5) 0.4018(4) 0.5503(4) 0.0205(12) Uani 1 1 d . . .
C2 C 0.3509(5) 0.3219(4) 0.3895(3) 0.0213(12) Uani 1 1 d . . .
C3 C 0.1604(5) 0.3437(4) 0.4357(4) 0.0280(13) Uani 1 1 d . . .
C4 C 0.1234(5) 0.1107(4) 0.2718(3) 0.0245(12) Uani 1 1 d . . .
H4 H 0.1273 0.1586 0.2485 0.029 Uiso 1 1 calc R . .
C5 C 0.0698(5) 0.0026(5) 0.2259(4) 0.0296(13) Uani 1 1 d . . .
H5 H 0.0311 -0.0371 0.1671 0.036 Uiso 1 1 calc R . .
C6 C 0.0848(5) -0.0351(4) 0.2839(4) 0.0289(13) Uani 1 1 d . . .
H6 H 0.0579 -0.1073 0.2723 0.035 Uiso 1 1 calc R . .
C7 C 0.1384(5) 0.2758(5) 0.5887(4) 0.0290(13) Uani 1 1 d . . .
H7 H 0.1428 0.3471 0.6099 0.035 Uiso 1 1 calc R . .
C8 C 0.0909(5) 0.2088(5) 0.6215(4) 0.0365(15) Uani 1 1 d . . .
H8 H 0.0564 0.2240 0.6672 0.044 Uiso 1 1 calc R . .
C9 C 0.1047(5) 0.1155(5) 0.5734(4) 0.0293(13) Uani 1 1 d . . .
H9 H 0.0821 0.0533 0.5805 0.035 Uiso 1 1 calc R . .
C10 C 0.4891(5) 0.2341(4) 0.4894(3) 0.0248(12) Uani 1 1 d . . .
H10 H 0.5413 0.2995 0.4971 0.030 Uiso 1 1 calc R . .
C11 C 0.5216(5) 0.1523(5) 0.4929(4) 0.0323(14) Uani 1 1 d . . .
H11 H 0.5981 0.1510 0.5032 0.039 Uiso 1 1 calc R . .
C12 C 0.4190(5) 0.0740(4) 0.4783(4) 0.0287(13) Uani 1 1 d . . .
H12 H 0.4115 0.0075 0.4766 0.034 Uiso 1 1 calc R . .
C13 C 0.3226(4) 0.2413(4) 0.1333(3) 0.0233(12) Uani 1 1 d . . .
H13 H 0.2987 0.2978 0.1352 0.028 Uiso 1 1 calc R . .
C14 C 0.2594(5) 0.1402(4) 0.0696(4) 0.0260(13) Uani 1 1 d . . .
H14 H 0.1936 0.1286 0.0286 0.031 Uiso 1 1 calc R . .
C15 C 0.2903(5) 0.0565(4) 0.0648(4) 0.0250(12) Uani 1 1 d . . .
C16 C 0.3892(5) 0.0786(4) 0.1266(3) 0.0250(12) Uani 1 1 d . . .
H16 H 0.4146 0.0230 0.1253 0.030 Uiso 1 1 calc R . .
C17 C 0.4499(4) 0.1811(4) 0.1894(3) 0.0214(12) Uani 1 1 d . . .
C18 C 0.5538(4) 0.2134(4) 0.2572(3) 0.0186(11) Uani 1 1 d . . .
C19 C 0.6054(5) 0.1468(4) 0.2686(3) 0.0231(12) Uani 1 1 d . . .
H19 H 0.5731 0.0734 0.2305 0.028 Uiso 1 1 calc R . .
C20 C 0.7049(5) 0.1856(4) 0.3355(3) 0.0221(12) Uani 1 1 d . . .
C21 C 0.7474(5) 0.2942(4) 0.3891(4) 0.0281(13) Uani 1 1 d . . .
H21 H 0.8150 0.3250 0.4352 0.034 Uiso 1 1 calc R . .
C22 C 0.6909(5) 0.3570(4) 0.3750(3) 0.0240(12) Uani 1 1 d . . .
H22 H 0.7208 0.4307 0.4125 0.029 Uiso 1 1 calc R . .
C23 C 0.6839(5) 0.4210(5) 0.2015(4) 0.0286(13) Uani 1 1 d . . .
H23 H 0.7062 0.3718 0.2152 0.034 Uiso 1 1 calc R . .
C24 C 0.7455(5) 0.4646(5) 0.1581(4) 0.0309(14) Uani 1 1 d . . .
H24 H 0.8093 0.4453 0.1426 0.037 Uiso 1 1 calc R . .
C25 C 0.7156(5) 0.5365(5) 0.1366(3) 0.0269(13) Uani 1 1 d . . .
C26 C 0.6215(5) 0.5617(4) 0.1619(3) 0.0230(12) Uani 1 1 d . . .
H26 H 0.5982 0.6110 0.1491 0.028 Uiso 1 1 calc R . .
C27 C 0.5619(4) 0.5162(4) 0.2052(3) 0.0214(12) Uani 1 1 d . . .
C28 C 0.4620(4) 0.5381(4) 0.2341(3) 0.0192(11) Uani 1 1 d . . .
C29 C 0.4194(5) 0.6119(4) 0.2285(3) 0.0238(12) Uani 1 1 d . . .
H29 H 0.4551 0.6535 0.2034 0.029 Uiso 1 1 calc R . .
C30 C 0.3243(5) 0.6274(4) 0.2592(3) 0.0251(12) Uani 1 1 d . . .
C31 C 0.2759(5) 0.5627(4) 0.2944(4) 0.0270(13) Uani 1 1 d . . .
H31 H 0.2104 0.5689 0.3153 0.032 Uiso 1 1 calc R . .
C32 C 0.3223(5) 0.4894(4) 0.2993(4) 0.0247(12) Uani 1 1 d . . .
H32 H 0.2882 0.4473 0.3245 0.030 Uiso 1 1 calc R . .
C33 C 0.2280(5) -0.0574(4) -0.0063(4) 0.0292(13) Uani 1 1 d . . .
C34 C 0.3104(5) -0.0833(5) -0.0631(4) 0.0326(14) Uani 1 1 d . . .
H34A H 0.3307 -0.0313 -0.0846 0.049 Uiso 1 1 calc R . .
H34B H 0.2712 -0.1542 -0.1108 0.049 Uiso 1 1 calc R . .
H34C H 0.3813 -0.0808 -0.0298 0.049 Uiso 1 1 calc R . .
C35 C 0.1139(5) -0.0686(5) -0.0620(4) 0.0423(17) Uani 1 1 d . . .
H35A H 0.0599 -0.0537 -0.0274 0.063 Uiso 1 1 calc R . .
H35B H 0.0782 -0.1408 -0.1084 0.063 Uiso 1 1 calc R . .
H35C H 0.1313 -0.0184 -0.0854 0.063 Uiso 1 1 calc R . .
C36 C 0.2009(6) -0.1356(4) 0.0315(4) 0.0379(15) Uani 1 1 d . . .
H36A H 0.2738 -0.1322 0.0631 0.057 Uiso 1 1 calc R . .
H36B H 0.1596 -0.2076 -0.0144 0.057 Uiso 1 1 calc R . .
H36C H 0.1521 -0.1169 0.0697 0.057 Uiso 1 1 calc R . .
C37 C 0.7647(5) 0.1117(4) 0.3468(4) 0.0279(13) Uani 1 1 d . . .
C38 C 0.8332(6) 0.0883(6) 0.2809(5) 0.0427(17) Uani 1 1 d . . .
H38A H 0.8732 0.0417 0.2867 0.064 Uiso 1 1 calc R . .
H38B H 0.8908 0.1546 0.2897 0.064 Uiso 1 1 calc R . .
H38C H 0.7798 0.0534 0.2240 0.064 Uiso 1 1 calc R . .
C39 C 0.6750(5) 0.0086(5) 0.3348(4) 0.0353(14) Uani 1 1 d . . .
H39A H 0.6254 -0.0305 0.2764 0.053 Uiso 1 1 calc R . .
H39B H 0.6268 0.0252 0.3740 0.053 Uiso 1 1 calc R . .
H39C H 0.7155 -0.0346 0.3464 0.053 Uiso 1 1 calc R . .
C40 C 0.8519(5) 0.1662(5) 0.4364(4) 0.0375(15) Uani 1 1 d . . .
H40A H 0.8845 0.1160 0.4435 0.056 Uiso 1 1 calc R . .
H40B H 0.8110 0.1893 0.4797 0.056 Uiso 1 1 calc R . .
H40C H 0.9148 0.2276 0.4423 0.056 Uiso 1 1 calc R . .
C41 C 0.7784(5) 0.5839(5) 0.0847(4) 0.0320(14) Uani 1 1 d . . .
C42 C 0.8175(6) 0.7045(6) 0.1306(4) 0.052(2) Uani 1 1 d . . .
H42A H 0.8714 0.7316 0.1863 0.078 Uiso 1 1 calc R . .
H42B H 0.7494 0.7250 0.1379 0.078 Uiso 1 1 calc R . .
H42C H 0.8567 0.7341 0.0971 0.078 Uiso 1 1 calc R . .
C43 C 0.6897(5) 0.5419(5) -0.0010(4) 0.0322(14) Uani 1 1 d . . .
H43A H 0.7277 0.5675 -0.0370 0.048 Uiso 1 1 calc R . .
H43B H 0.6250 0.5670 0.0086 0.048 Uiso 1 1 calc R . .
H43C H 0.6599 0.4644 -0.0289 0.048 Uiso 1 1 calc R . .
C44 C 0.8810(6) 0.5487(7) 0.0684(5) 0.054(2) Uani 1 1 d . . .
H44A H 0.9402 0.5786 0.1222 0.081 Uiso 1 1 calc R . .
H44B H 0.9145 0.5735 0.0304 0.081 Uiso 1 1 calc R . .
H44C H 0.8544 0.4714 0.0421 0.081 Uiso 1 1 calc R . .
C45 C 0.2769(5) 0.7098(5) 0.2523(4) 0.0303(13) Uani 1 1 d . . .
C46 C 0.2164(6) 0.6712(5) 0.1592(4) 0.0367(15) Uani 1 1 d . . .
H46A H 0.2723 0.6610 0.1256 0.055 Uiso 1 1 calc R . .
H46B H 0.1865 0.7239 0.1541 0.055 Uiso 1 1 calc R . .
H46C H 0.1517 0.6041 0.1385 0.055 Uiso 1 1 calc R . .
C47 C 0.3786(6) 0.8154(5) 0.2843(4) 0.0384(15) Uani 1 1 d . . .
H47A H 0.4334 0.8051 0.2497 0.058 Uiso 1 1 calc R . .
H47B H 0.4186 0.8398 0.3436 0.058 Uiso 1 1 calc R . .
H47C H 0.3484 0.8683 0.2800 0.058 Uiso 1 1 calc R . .
C48 C 0.1897(6) 0.7268(5) 0.3052(4) 0.0419(16) Uani 1 1 d . . .
H48A H 0.1683 0.7861 0.3062 0.063 Uiso 1 1 calc R . .
H48B H 0.2253 0.7423 0.3632 0.063 Uiso 1 1 calc R . .
H48C H 0.1199 0.6626 0.2801 0.063 Uiso 1 1 calc R . .
B1 B 0.1972(5) 0.0534(5) 0.4456(4) 0.0214(13) Uani 1 1 d . . .
H1A H 0.1754 -0.0183 0.4429 0.026 Uiso 1 1 calc R . .
O1S O 0.9840(10) 0.3797(10) 0.1365(7) 0.089(5) Uani 0.50 1 d PD A 3
O1S' O 1.0747(12) 0.3527(11) 0.1150(9) 0.093(4) Uani 0.50 1 d P B 1
O2S O 1.0077(11) 0.5481(8) 0.4419(8) 0.077(4) Uani 0.50 1 d PDU C 2
O2S' O 0.9880(11) 0.4501(13) 0.2915(8) 0.140(7) Uani 0.50 1 d PDU D 3
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'
P P 0.1023 0.0942 '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
N2 Co1 N1 91.44(19) .
N2 Co1 N10 87.44(18) .
N1 Co1 N10 175.64(18) .
N2 Co1 N12 175.70(18) .
N1 Co1 N12 89.43(18) .
N10 Co1 N12 92.00(18) .
N2 Co1 N11 87.83(18) .
N1 Co1 N11 92.91(18) .
N10 Co1 N11 82.84(18) .
N12 Co1 N11 96.33(18) .
N2 Co1 N13 93.28(18) .
N1 Co1 N13 86.17(18) .
N10 Co1 N13 98.09(18) .
N12 Co1 N13 82.57(18) .
N11 Co1 N13 178.57(17) .
C1 Fe1 C2 90.1(2) .
C1 Fe1 C3 89.0(2) .
C2 Fe1 C3 90.5(2) .
C1 Fe1 N6 89.6(2) .
C2 Fe1 N6 177.8(2) .
C3 Fe1 N6 91.7(2) .
C1 Fe1 N8 91.1(2) .
C2 Fe1 N8 90.3(2) .
C3 Fe1 N8 179.3(2) .
N6 Fe1 N8 87.56(18) .
C1 Fe1 N4 177.4(2) .
C2 Fe1 N4 91.7(2) .
C3 Fe1 N4 92.8(2) .
N6 Fe1 N4 88.46(18) .
N8 Fe1 N4 87.09(18) .
F2 P1 F1 89.6(2) .
F2 P1 F3 89.7(2) .
F1 P1 F3 89.5(2) .
F2 P1 F4 179.2(2) .
F1 P1 F4 91.0(2) .
F3 P1 F4 90.9(2) .
F2 P1 F5 89.9(2) .
F1 P1 F5 179.4(2) .
F3 P1 F5 90.8(2) .
F4 P1 F5 89.5(2) .
F2 P1 F6 90.1(2) .
F1 P1 F6 90.2(2) .
F3 P1 F6 179.6(3) .
F4 P1 F6 89.3(2) .
F5 P1 F6 89.5(2) .
C1 N1 Co1 177.7(4) 2_666
C2 N2 Co1 177.6(4) .
C4 N4 N5 106.1(4) .
C4 N4 Fe1 134.4(4) .
N5 N4 Fe1 119.4(3) .
C6 N5 N4 109.6(5) .
C6 N5 B1 131.1(5) .
N4 N5 B1 118.9(4) .
C7 N6 N7 106.2(4) .
C7 N6 Fe1 132.9(4) .
N7 N6 Fe1 120.6(3) .
C9 N7 N6 109.7(4) .
C9 N7 B1 132.0(5) .
N6 N7 B1 118.2(4) .
C10 N8 N9 106.0(4) .
C10 N8 Fe1 132.9(4) .
N9 N8 Fe1 121.0(3) .
C12 N9 N8 110.8(4) .
C12 N9 B1 131.7(4) .
N8 N9 B1 117.4(4) .
C13 N10 C17 118.7(5) .
C13 N10 Co1 126.3(4) .
C17 N10 Co1 114.7(4) .
C22 N11 C18 118.6(4) .
C22 N11 Co1 126.3(4) .
C18 N11 Co1 114.9(3) .
C23 N12 C27 118.3(5) .
C23 N12 Co1 126.5(4) .
C27 N12 Co1 115.2(3) .
C32 N13 C28 117.7(5) .
C32 N13 Co1 126.3(4) .
C28 N13 Co1 115.0(4) .
N1 C1 Fe1 177.6(5) 2_666
N2 C2 Fe1 178.5(5) .
N3 C3 Fe1 176.4(6) .
N4 C4 C5 111.4(5) .
N4 C4 H4 124.3 .
C5 C4 H4 124.3 .
C4 C5 C6 104.8(5) .
C4 C5 H5 127.6 .
C6 C5 H5 127.6 .
N5 C6 C5 108.1(5) .
N5 C6 H6 126.0 .
C5 C6 H6 126.0 .
N6 C7 C8 111.1(5) .
N6 C7 H7 124.4 .
C8 C7 H7 124.4 .
C9 C8 C7 104.9(5) .
C9 C8 H8 127.5 .
C7 C8 H8 127.5 .
N7 C9 C8 108.0(5) .
N7 C9 H9 126.0 .
C8 C9 H9 126.0 .
N8 C10 C11 110.0(5) .
N8 C10 H10 125.0 .
C11 C10 H10 125.0 .
C12 C11 C10 105.1(5) .
C12 C11 H11 127.4 .
C10 C11 H11 127.4 .
N9 C12 C11 108.1(5) .
N9 C12 H12 126.0 .
C11 C12 H12 126.0 .
N10 C13 C14 122.0(5) .
N10 C13 H13 119.0 .
C14 C13 H13 119.0 .
C15 C14 C13 120.9(5) .
C15 C14 H14 119.5 .
C13 C14 H14 119.5 .
C14 C15 C16 117.0(5) .
C14 C15 C33 124.0(5) .
C16 C15 C33 118.9(5) .
C17 C16 C15 120.1(5) .
C17 C16 H16 119.9 .
C15 C16 H16 119.9 .
N10 C17 C16 121.2(5) .
N10 C17 C18 113.9(5) .
C16 C17 C18 124.9(5) .
N11 C18 C19 121.3(5) .
N11 C18 C17 113.1(4) .
C19 C18 C17 125.5(5) .
C18 C19 C20 121.1(5) .
C18 C19 H19 119.4 .
C20 C19 H19 119.4 .
C21 C20 C19 116.3(5) .
C21 C20 C37 122.6(5) .
C19 C20 C37 121.1(5) .
C22 C21 C20 120.0(5) .
C22 C21 H21 120.0 .
C20 C21 H21 120.0 .
N11 C22 C21 122.6(5) .
N11 C22 H22 118.7 .
C21 C22 H22 118.7 .
N12 C23 C24 122.1(5) .
N12 C23 H23 119.0 .
C24 C23 H23 119.0 .
C23 C24 C25 120.8(5) .
C23 C24 H24 119.6 .
C25 C24 H24 119.6 .
C24 C25 C26 116.4(5) .
C24 C25 C41 122.7(5) .
C26 C25 C41 120.9(5) .
C27 C26 C25 121.1(5) .
C27 C26 H26 119.4 .
C25 C26 H26 119.4 .
N12 C27 C26 121.3(5) .
N12 C27 C28 114.0(4) .
C26 C27 C28 124.7(5) .
C29 C28 N13 121.8(5) .
C29 C28 C27 125.9(5) .
N13 C28 C27 112.3(4) .
C28 C29 C30 121.3(5) .
C28 C29 H29 119.3 .
C30 C29 H29 119.3 .
C31 C30 C29 116.0(5) .
C31 C30 C45 123.0(5) .
C29 C30 C45 121.0(5) .
C32 C31 C30 120.8(5) .
C32 C31 H31 119.6 .
C30 C31 H31 119.6 .
N13 C32 C31 122.4(5) .
N13 C32 H32 118.8 .
C31 C32 H32 118.8 .
C15 C33 C36 110.3(5) .
C15 C33 C34 107.7(5) .
C36 C33 C34 109.6(5) .
C15 C33 C35 111.2(5) .
C36 C33 C35 109.7(5) .
C34 C33 C35 108.2(5) .
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 .
C33 C35 H35A 109.5 .
C33 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C33 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C33 C36 H36A 109.5 .
C33 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C33 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C38 C37 C39 110.4(5) .
C38 C37 C20 107.3(5) .
C39 C37 C20 111.2(5) .
C38 C37 C40 108.2(5) .
C39 C37 C40 108.7(5) .
C20 C37 C40 111.0(5) .
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 .
C37 C39 H39A 109.5 .
C37 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C37 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C37 C40 H40A 109.5 .
C37 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C37 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C44 C41 C42 111.2(6) .
C44 C41 C43 108.7(5) .
C42 C41 C43 108.9(5) .
C44 C41 C25 111.0(5) .
C42 C41 C25 109.9(5) .
C43 C41 C25 107.1(5) .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C41 C43 H43A 109.5 .
C41 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C41 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C41 C44 H44A 109.5 .
C41 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C41 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C30 C45 C46 108.8(5) .
C30 C45 C48 110.8(5) .
C46 C45 C48 109.5(5) .
C30 C45 C47 109.3(5) .
C46 C45 C47 109.1(5) .
C48 C45 C47 109.3(5) .
C45 C46 H46A 109.5 .
C45 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C45 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C45 C47 H47A 109.5 .
C45 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C45 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C45 C48 H48A 109.5 .
C45 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C45 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
N7 B1 N5 107.9(4) .
N7 B1 N9 107.0(4) .
N5 B1 N9 106.7(4) .
N7 B1 H1A 111.7 .
N5 B1 H1A 111.7 .
N9 B1 H1A 111.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.870(5) .
Co1 N1 1.871(5) .
Co1 N10 1.921(4) .
Co1 N12 1.927(4) .
Co1 N11 1.931(4) .
Co1 N13 1.932(4) .
Fe1 C1 1.856(6) .
Fe1 C2 1.858(6) .
Fe1 C3 1.894(6) .
Fe1 N6 1.990(4) .
Fe1 N8 1.993(4) .
Fe1 N4 2.003(4) .
P1 F2 1.599(4) .
P1 F1 1.600(4) .
P1 F3 1.600(4) .
P1 F4 1.603(4) .
P1 F5 1.609(4) .
P1 F6 1.616(4) .
N1 C1 1.163(7) 2_666
N2 C2 1.170(7) .
N3 C3 1.151(7) .
N4 C4 1.323(7) .
N4 N5 1.365(6) .
N5 C6 1.345(7) .
N5 B1 1.550(8) .
N6 C7 1.324(7) .
N6 N7 1.362(6) .
N7 C9 1.348(7) .
N7 B1 1.541(7) .
N8 C10 1.342(7) .
N8 N9 1.360(6) .
N9 C12 1.334(7) .
N9 B1 1.563(7) .
N10 C13 1.339(7) .
N10 C17 1.356(7) .
N11 C22 1.339(7) .
N11 C18 1.353(6) .
N12 C23 1.351(7) .
N12 C27 1.355(7) .
N13 C32 1.343(7) .
N13 C28 1.373(7) .
C1 N1 1.163(7) 2_666
C4 C5 1.376(8) .
C4 H4 0.9500 .
C5 C6 1.378(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.383(8) .
C7 H7 0.9500 .
C8 C9 1.375(9) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.399(8) .
C10 H10 0.9500 .
C11 C12 1.377(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.383(8) .
C13 H13 0.9500 .
C14 C15 1.367(8) .
C14 H14 0.9500 .
C15 C16 1.406(8) .
C15 C33 1.539(7) .
C16 C17 1.386(8) .
C16 H16 0.9500 .
C17 C18 1.469(7) .
C18 C19 1.377(7) .
C19 C20 1.402(8) .
C19 H19 0.9500 .
C20 C21 1.395(8) .
C20 C37 1.540(8) .
C21 C22 1.385(8) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.376(8) .
C23 H23 0.9500 .
C24 C25 1.388(8) .
C24 H24 0.9500 .
C25 C26 1.396(8) .
C25 C41 1.541(7) .
C26 C27 1.377(7) .
C26 H26 0.9500 .
C27 C28 1.470(7) .
C28 C29 1.369(7) .
C29 C30 1.402(8) .
C29 H29 0.9500 .
C30 C31 1.395(8) .
C30 C45 1.530(8) .
C31 C32 1.386(8) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C36 1.545(8) .
C33 C34 1.548(8) .
C33 C35 1.549(8) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.527(8) .
C37 C39 1.535(8) .
C37 C40 1.559(8) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C44 1.522(9) .
C41 C42 1.531(9) .
C41 C43 1.541(8) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.532(8) .
C45 C48 1.535(8) .
C45 C47 1.542(9) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
B1 H1A 1.0000 .
