#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179221 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314531.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_4314531
loop_
_publ_author_name
'Carolina Avendano'
'Ferdi Karadas'
'Matthew Hilfiger'
'Michael Shatruk'
'Kim R. Dunbar'
_publ_contact_author_address
; 
Department of Chemistry
Texas A&M University
PO Box 30012 
College Station 
Texas 77842-3012 
USA
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         (979)8457177
_publ_contact_author_name        'Dunbar, Kim R.'
_publ_contact_author_phone       (979)8625235
_publ_section_title
;
 Cyanide Lability and Linkage Isomerism of Hexacyanochromate(III) Induced
 by the Co(II) Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              583
_journal_page_last               594
_journal_paper_doi               10.1021/ic901681e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C114 H108 B Co2 F8 Fe N6 O2 P8'
_chemical_formula_weight         2178.34
_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                 91.837(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.718(4)
_cell_length_b                   21.726(7)
_cell_length_c                   19.360(6)
_cell_measurement_temperature    110(2)
_cell_volume                     5347(3)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SMART APEX CCD area-detector'
_diffrn_measurement_method       'ω and φ 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  0.2242
_diffrn_reflns_av_sigmaI/netI    0.1998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32303
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.7528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2254
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9158
_refine_ls_number_restraints     746
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.165
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0822P)²+9.5344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                4990
_reflns_number_total             9158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901681e_si_001_2.cif
_cod_data_source_block           c:\users\Carolina\str3.cif
_cod_database_code               4314531
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
Co1 Co 0.24691(5) 0.16340(3) 0.09464(4) 0.01292(18) Uani 1 1 d U . .
Fe2 Fe 0.0000 0.0000 0.0000 0.0297(4) Uani 1 2 d SU . .
P1 P 0.11871(9) 0.21913(7) 0.14240(8) 0.0155(3) Uani 1 1 d U . .
P2 P 0.20890(10) 0.22888(7) 0.00395(8) 0.0183(4) Uani 1 1 d U . .
P4 P 0.28520(9) 0.10123(7) 0.18643(8) 0.0164(4) Uani 1 1 d U . .
P3 P 0.39322(9) 0.11639(7) 0.05295(8) 0.0163(3) Uani 1 1 d U . .
N1 N -0.1301(3) 0.0185(3) 0.1333(4) 0.0410(14) Uani 1 1 d U . .
N2 N -0.1467(4) 0.0954(3) -0.0751(4) 0.0502(16) Uani 1 1 d U . .
N3 N 0.1499(3) 0.1003(2) 0.0551(3) 0.0200(9) Uani 1 1 d U . .
C1 C -0.0845(4) 0.0140(3) 0.0910(4) 0.0364(14) Uani 1 1 d U . .
C2 C -0.0955(5) 0.0677(3) -0.0460(4) 0.0450(16) Uani 1 1 d U . .
C3 C 0.0947(4) 0.0668(2) 0.0360(3) 0.0252(12) Uani 1 1 d U . .
C4 C 0.0455(3) 0.1967(3) 0.2153(3) 0.0174(9) Uani 1 1 d U . .
C5 C -0.0359(3) 0.1534(2) 0.2068(3) 0.0209(10) Uani 1 1 d U . .
H5 H -0.0502 0.1364 0.1634 0.025 Uiso 1 1 calc R . .
C6 C -0.0956(4) 0.1357(3) 0.2623(3) 0.0232(10) Uani 1 1 d U . .
H6 H -0.1492 0.1069 0.2567 0.028 Uiso 1 1 calc R . .
C7 C -0.0729(4) 0.1622(3) 0.3266(3) 0.0268(10) Uani 1 1 d U . .
H7 H -0.1122 0.1509 0.3643 0.032 Uiso 1 1 calc R . .
C8 C 0.0056(4) 0.2042(3) 0.3354(3) 0.0281(10) Uani 1 1 d U . .
H8 H 0.0203 0.2209 0.3789 0.034 Uiso 1 1 calc R . .
C9 C 0.0642(4) 0.2224(3) 0.2789(3) 0.0236(10) Uani 1 1 d U . .
H9 H 0.1162 0.2522 0.2847 0.028 Uiso 1 1 calc R . .
C10 C 0.1592(4) 0.2978(3) 0.1607(3) 0.0222(9) Uani 1 1 d U . .
C11 C 0.0844(4) 0.3452(3) 0.1616(3) 0.0264(10) Uani 1 1 d U . .
H11 H 0.0134 0.3364 0.1543 0.032 Uiso 1 1 calc R . .
C12 C 0.1161(4) 0.4043(3) 0.1733(4) 0.0304(11) Uani 1 1 d U . .
H12 H 0.0668 0.4359 0.1721 0.036 Uiso 1 1 calc R . .
C13 C 0.2230(4) 0.4178(3) 0.1871(4) 0.0321(11) Uani 1 1 d U . .
H13 H 0.2444 0.4581 0.1952 0.038 Uiso 1 1 calc R . .
C14 C 0.2959(4) 0.3707(3) 0.1885(4) 0.0314(11) Uani 1 1 d U . .
H14 H 0.3661 0.3789 0.1998 0.038 Uiso 1 1 calc R . .
C15 C 0.2645(4) 0.3120(3) 0.1734(3) 0.0251(10) Uani 1 1 d U . .
H15 H 0.3146 0.2809 0.1715 0.030 Uiso 1 1 calc R . .
C16 C 0.0196(4) 0.2264(3) 0.0739(3) 0.0218(11) Uani 1 1 d U . .
H16A H -0.0056 0.1861 0.0596 0.026 Uiso 1 1 calc R . .
H16B H -0.0395 0.2502 0.0895 0.026 Uiso 1 1 calc R . .
C17 C 0.0721(4) 0.2591(3) 0.0136(3) 0.0231(11) Uani 1 1 d U . .
H17A H 0.0745 0.3031 0.0223 0.028 Uiso 1 1 calc R . .
H17B H 0.0311 0.2522 -0.0288 0.028 Uiso 1 1 calc R . .
C18 C 0.2893(4) 0.2981(3) -0.0010(3) 0.0292(10) Uani 1 1 d U . .
C19 C 0.2523(5) 0.3583(3) -0.0059(4) 0.0374(11) Uani 1 1 d U . .
H19 H 0.1804 0.3654 -0.0113 0.045 Uiso 1 1 calc R . .
C20 C 0.3206(5) 0.4074(3) -0.0028(4) 0.0421(11) Uani 1 1 d U . .
H20 H 0.2938 0.4471 -0.0061 0.051 Uiso 1 1 calc R . .
C21 C 0.4254(5) 0.3994(3) 0.0049(4) 0.0403(11) Uani 1 1 d U . .
H21 H 0.4693 0.4335 0.0083 0.048 Uiso 1 1 calc R . .
C22 C 0.4674(5) 0.3421(3) 0.0079(4) 0.0353(11) Uani 1 1 d U . .
H22 H 0.5399 0.3368 0.0113 0.042 Uiso 1 1 calc R . .
C23 C 0.4004(4) 0.2909(3) 0.0056(3) 0.0296(10) Uani 1 1 d U . .
H23 H 0.4290 0.2515 0.0085 0.036 Uiso 1 1 calc R . .
C24 C 0.2027(4) 0.1980(3) -0.0824(3) 0.0256(9) Uani 1 1 d U . .
C25 C 0.2762(5) 0.2113(3) -0.1316(3) 0.0311(10) Uani 1 1 d U . .
H25 H 0.3346 0.2353 -0.1197 0.037 Uiso 1 1 calc R . .
C26 C 0.2633(5) 0.1889(3) -0.1987(4) 0.0373(11) Uani 1 1 d U . .
H26 H 0.3121 0.1989 -0.2316 0.045 Uiso 1 1 calc R . .
C27 C 0.1805(5) 0.1527(3) -0.2164(4) 0.0424(11) Uani 1 1 d U . .
H27 H 0.1743 0.1368 -0.2609 0.051 Uiso 1 1 calc R . .
C28 C 0.1044(5) 0.1389(3) -0.1690(4) 0.0387(11) Uani 1 1 d U . .
H28 H 0.0466 0.1150 -0.1825 0.046 Uiso 1 1 calc R . .
C29 C 0.1142(5) 0.1609(3) -0.1009(4) 0.0323(10) Uani 1 1 d U . .
H29 H 0.0640 0.1514 -0.0687 0.039 Uiso 1 1 calc R . .
C30 C 0.5173(4) 0.1474(3) 0.0864(3) 0.0233(9) Uani 1 1 d U . .
C31 C 0.6132(4) 0.1158(3) 0.0797(3) 0.0285(10) Uani 1 1 d U . .
H31 H 0.6139 0.0774 0.0585 0.034 Uiso 1 1 calc R . .
C32 C 0.7071(4) 0.1421(3) 0.1047(4) 0.0327(11) Uani 1 1 d U . .
H32 H 0.7706 0.1220 0.0982 0.039 Uiso 1 1 calc R . .
C33 C 0.7059(4) 0.1976(3) 0.1391(4) 0.0343(11) Uani 1 1 d U . .
H33 H 0.7683 0.2140 0.1574 0.041 Uiso 1 1 calc R . .
C34 C 0.6114(4) 0.2293(3) 0.1465(4) 0.0319(11) Uani 1 1 d U . .
H34 H 0.6107 0.2673 0.1687 0.038 Uiso 1 1 calc R . .
C35 C 0.5200(4) 0.2039(3) 0.1208(3) 0.0247(10) Uani 1 1 d U . .
H35 H 0.4573 0.2250 0.1265 0.030 Uiso 1 1 calc R . .
C36 C 0.4138(4) 0.1045(3) -0.0388(3) 0.0191(9) Uani 1 1 d U . .
C37 C 0.4998(4) 0.1300(3) -0.0730(3) 0.0223(10) Uani 1 1 d U . .
H37 H 0.5474 0.1555 -0.0495 0.027 Uiso 1 1 calc R . .
C38 C 0.5123(4) 0.1165(3) -0.1419(3) 0.0260(10) Uani 1 1 d U . .
H38 H 0.5688 0.1335 -0.1645 0.031 Uiso 1 1 calc R . .
C39 C 0.4438(4) 0.0785(3) -0.1782(4) 0.0288(11) Uani 1 1 d U . .
H39 H 0.4546 0.0692 -0.2243 0.035 Uiso 1 1 calc R . .
C40 C 0.3563(4) 0.0540(3) -0.1440(3) 0.0280(10) Uani 1 1 d U . .
H40 H 0.3084 0.0289 -0.1679 0.034 Uiso 1 1 calc R . .
C41 C 0.3420(4) 0.0670(3) -0.0757(3) 0.0225(10) Uani 1 1 d U . .
H41 H 0.2841 0.0509 -0.0537 0.027 Uiso 1 1 calc R . .
C42 C 0.3921(4) 0.0366(3) 0.0838(3) 0.0207(10) Uani 1 1 d U . .
H42A H 0.3612 0.0104 0.0479 0.025 Uiso 1 1 calc R . .
H42B H 0.4640 0.0230 0.0926 0.025 Uiso 1 1 calc R . .
C43 C 0.3300(4) 0.0291(3) 0.1500(3) 0.0196(10) Uani 1 1 d U . .
H43A H 0.3741 0.0081 0.1844 0.024 Uiso 1 1 calc R . .
H43B H 0.2693 0.0032 0.1400 0.024 Uiso 1 1 calc R . .
C44 C 0.3943(4) 0.1301(3) 0.2410(3) 0.0310(10) Uani 1 1 d U . .
C45 C 0.4894(4) 0.0983(3) 0.2478(4) 0.0371(11) Uani 1 1 d U . .
H45 H 0.4976 0.0596 0.2281 0.044 Uiso 1 1 calc R . .
C46 C 0.5740(5) 0.1272(4) 0.2862(4) 0.0455(11) Uani 1 1 d U . .
H46 H 0.6395 0.1082 0.2892 0.055 Uiso 1 1 calc R . .
C47 C 0.5599(5) 0.1821(4) 0.3182(4) 0.0466(12) Uani 1 1 d U . .
H47 H 0.6151 0.1999 0.3437 0.056 Uiso 1 1 calc R . .
C48 C 0.4647(5) 0.2110(4) 0.3130(4) 0.0436(11) Uani 1 1 d U . .
H48 H 0.4554 0.2479 0.3364 0.052 Uiso 1 1 calc R . .
C49 C 0.3823(4) 0.1870(3) 0.2739(3) 0.0345(11) Uani 1 1 d U . .
H49 H 0.3190 0.2083 0.2694 0.041 Uiso 1 1 calc R . .
C50 C 0.1895(4) 0.0729(3) 0.2472(3) 0.0224(9) Uani 1 1 d U . .
C51 C 0.1977(4) 0.0840(3) 0.3168(3) 0.0290(10) Uani 1 1 d U . .
H51 H 0.2489 0.1110 0.3339 0.035 Uiso 1 1 calc R . .
C52 C 0.1305(4) 0.0554(3) 0.3628(4) 0.0338(11) Uani 1 1 d U . .
H52 H 0.1384 0.0628 0.4100 0.041 Uiso 1 1 calc R . .
C53 C 0.0541(4) 0.0169(3) 0.3389(4) 0.0309(10) Uani 1 1 d U . .
H53 H 0.0100 -0.0025 0.3695 0.037 Uiso 1 1 calc R . .
C54 C 0.0420(4) 0.0067(3) 0.2704(4) 0.0292(10) Uani 1 1 d U . .
H54 H -0.0123 -0.0187 0.2542 0.035 Uiso 1 1 calc R . .
C55 C 0.1084(4) 0.0331(3) 0.2238(4) 0.0258(10) Uani 1 1 d U . .
H55 H 0.0997 0.0246 0.1769 0.031 Uiso 1 1 calc R . .
B1_1 B 0.7722(7) 0.4117(4) 0.1042(5) 0.3715(11) Uani 0.874(10) 1 d PDU A 1
F1_1 F 0.8056(8) 0.3523(4) 0.1233(7) 0.3715(11) Uani 0.874(10) 1 d PDU A 1
F2_1 F 0.6951(6) 0.4352(6) 0.1475(5) 0.3715(11) Uani 0.874(10) 1 d PDU A 1
F3_1 F 0.8597(6) 0.4519(5) 0.1077(7) 0.3715(11) Uani 0.874(10) 1 d PDU A 1
F4_1 F 0.7261(8) 0.4110(7) 0.0363(5) 0.3715(11) Uani 0.874(10) 1 d PDU A 1
B1_2 B 0.7697(8) 0.4028(5) 0.0989(5) 0.3714(12) Uani 0.000(10) 1 d PDU A 2
F1_2 F 0.8442(10) 0.4499(6) 0.1122(9) 0.3714(12) Uani 0.00 1 d PDU A 2
F2_2 F 0.8137(13) 0.3454(5) 0.1181(9) 0.3714(12) Uani 0.00 1 d PDU A 2
F3_2 F 0.7415(15) 0.4022(10) 0.0278(5) 0.3714(12) Uani 0.00 1 d PDU A 2
F4_2 F 0.6793(9) 0.4139(10) 0.1376(9) 0.3714(12) Uani 0.00 1 d PDU A 2
O1_5 O -0.2501(4) 0.2023(2) -0.1240(3) 0.0568(13) Uani 1 1 d DU B 2
C1_5 C -0.2448(6) 0.2410(4) -0.0663(4) 0.0568(13) Uani 1 1 d DU B 2
O1_6 O 1.0744(8) 0.5760(6) 0.0570(6) 0.184(3) Uani 1 1 d DU C 2
C1_6 C 1.0084(12) 0.5813(9) -0.0016(9) 0.184(3) Uani 1 1 d DU C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 P1 94.63(13) . . ?
N3 Co1 P4 90.31(15) . . ?
P1 Co1 P4 97.95(6) . . ?
N3 Co1 P3 93.32(13) . . ?
P1 Co1 P3 172.04(6) . . ?
P4 Co1 P3 81.63(6) . . ?
N3 Co1 P2 91.18(15) . . ?
P1 Co1 P2 81.00(6) . . ?
P4 Co1 P2 178.24(7) . . ?
P3 Co1 P2 99.21(6) . . ?
C3 Fe2 C3 180.0(4) 3 . ?
C3 Fe2 C2 88.5(2) 3 3 ?
C3 Fe2 C2 91.5(2) . 3 ?
C3 Fe2 C2 91.5(2) 3 . ?
C3 Fe2 C2 88.5(2) . . ?
C2 Fe2 C2 180.0(5) 3 . ?
C3 Fe2 C1 94.5(2) 3 . ?
C3 Fe2 C1 85.5(2) . . ?
C2 Fe2 C1 92.9(3) 3 . ?
C2 Fe2 C1 87.1(3) . . ?
C3 Fe2 C1 85.5(2) 3 3 ?
C3 Fe2 C1 94.5(2) . 3 ?
C2 Fe2 C1 87.1(3) 3 3 ?
C2 Fe2 C1 92.9(3) . 3 ?
C1 Fe2 C1 180.0(5) . 3 ?
C4 P1 C16 103.6(2) . . ?
C4 P1 C10 104.8(3) . . ?
C16 P1 C10 104.4(3) . . ?
C4 P1 Co1 125.53(19) . . ?
C16 P1 Co1 104.04(19) . . ?
C10 P1 Co1 112.41(17) . . ?
C24 P2 C18 105.4(3) . . ?
C24 P2 C17 102.1(3) . . ?
C18 P2 C17 103.9(3) . . ?
C24 P2 Co1 118.7(2) . . ?
C18 P2 Co1 116.5(2) . . ?
C17 P2 Co1 108.29(19) . . ?
C43 P4 C44 106.2(3) . . ?
C43 P4 C50 100.6(3) . . ?
C44 P4 C50 104.7(3) . . ?
C43 P4 Co1 105.7(2) . . ?
C44 P4 Co1 112.8(2) . . ?
C50 P4 Co1 124.99(19) . . ?
C30 P3 C36 104.5(3) . . ?
C30 P3 C42 104.5(3) . . ?
C36 P3 C42 100.7(3) . . ?
C30 P3 Co1 114.5(2) . . ?
C36 P3 Co1 123.39(17) . . ?
C42 P3 Co1 106.98(17) . . ?
C3 N3 Co1 176.9(5) . . ?
N1 C1 Fe2 175.4(6) . . ?
N2 C2 Fe2 170.0(7) . . ?
N3 C3 Fe2 175.9(5) . . ?
C9 C4 C5 119.0(5) . . ?
C9 C4 P1 121.4(4) . . ?
C5 C4 P1 119.5(5) . . ?
C6 C5 C4 121.0(6) . . ?
C7 C6 C5 118.3(5) . . ?
C8 C7 C6 121.3(6) . . ?
C7 C8 C9 119.9(6) . . ?
C4 C9 C8 120.5(5) . . ?
C15 C10 C11 119.1(5) . . ?
C15 C10 P1 120.6(4) . . ?
C11 C10 P1 120.4(4) . . ?
C12 C11 C10 119.8(5) . . ?
C11 C12 C13 120.5(6) . . ?
C14 C13 C12 119.5(6) . . ?
C15 C14 C13 119.7(5) . . ?
C14 C15 C10 121.3(5) . . ?
C17 C16 P1 106.8(3) . . ?
C16 C17 P2 109.9(4) . . ?
C19 C18 C23 116.2(5) . . ?
C19 C18 P2 126.1(4) . . ?
C23 C18 P2 117.5(5) . . ?
C20 C19 C18 120.9(6) . . ?
C21 C20 C19 121.7(7) . . ?
C20 C21 C22 120.7(6) . . ?
C21 C22 C23 119.3(6) . . ?
C22 C23 C18 121.1(6) . . ?
C25 C24 C29 119.4(6) . . ?
C25 C24 P2 123.4(5) . . ?
C29 C24 P2 117.1(5) . . ?
C26 C25 C24 120.4(6) . . ?
C27 C26 C25 120.6(7) . . ?
C26 C27 C28 120.9(7) . . ?
C27 C28 C29 120.3(6) . . ?
C28 C29 C24 118.4(6) . . ?
C35 C30 C31 117.6(5) . . ?
C35 C30 P3 120.3(4) . . ?
C31 C30 P3 122.1(5) . . ?
C32 C31 C30 120.2(6) . . ?
C33 C32 C31 120.1(5) . . ?
C32 C33 C34 120.3(6) . . ?
C35 C34 C33 119.2(6) . . ?
C34 C35 C30 122.5(5) . . ?
C41 C36 C37 119.4(5) . . ?
C41 C36 P3 117.9(4) . . ?
C37 C36 P3 122.7(4) . . ?
C38 C37 C36 119.1(5) . . ?
C39 C38 C37 122.0(5) . . ?
C38 C39 C40 118.7(6) . . ?
C41 C40 C39 120.2(6) . . ?
C40 C41 C36 120.5(5) . . ?
C43 C42 P3 112.4(4) . . ?
C42 C43 P4 114.1(4) . . ?
C45 C44 C49 120.1(6) . . ?
C45 C44 P4 121.6(5) . . ?
C49 C44 P4 118.3(4) . . ?
C44 C45 C46 117.8(7) . . ?
C47 C46 C45 120.9(6) . . ?
C48 C47 C46 120.1(6) . . ?
C47 C48 C49 121.6(7) . . ?
C48 C49 C44 119.5(6) . . ?
C51 C50 C55 117.1(5) . . ?
C51 C50 P4 122.9(4) . . ?
C55 C50 P4 119.7(5) . . ?
C50 C51 C52 121.2(6) . . ?
C53 C52 C51 120.3(7) . . ?
C54 C53 C52 119.8(6) . . ?
C53 C54 C55 121.4(6) . . ?
C54 C55 C50 120.2(6) . . ?
F2_1 B1_1 F4_1 106.3(8) . . ?
F2_1 B1_1 F3_1 108.1(8) . . ?
F4_1 B1_1 F3_1 110.7(9) . . ?
F2_1 B1_1 F1_1 112.7(9) . . ?
F4_1 B1_1 F1_1 110.2(9) . . ?
F3_1 B1_1 F1_1 108.9(8) . . ?
F3_2 B1_2 F2_2 109.5(10) . . ?
F3_2 B1_2 F4_2 109.5(10) . . ?
F2_2 B1_2 F4_2 109.5(10) . . ?
F3_2 B1_2 F1_2 109.5(10) . . ?
F2_2 B1_2 F1_2 109.5(9) . . ?
F4_2 B1_2 F1_2 109.5(10) . . ?
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
Co1 N3 1.982(4) . ?
Co1 P1 2.2530(15) . ?
Co1 P4 2.2725(18) . ?
Co1 P3 2.2920(15) . ?
Co1 P2 2.2991(18) . ?
Fe2 C3 1.997(5) 3 ?
Fe2 C3 1.997(5) . ?
Fe2 C2 2.089(6) 3 ?
Fe2 C2 2.089(6) . ?
Fe2 C1 2.115(7) . ?
Fe2 C1 2.115(7) 3 ?
P1 C4 1.784(6) . ?
P1 C16 1.806(6) . ?
P1 C10 1.817(6) . ?
P2 C24 1.800(7) . ?
P2 C18 1.822(6) . ?
P2 C17 1.875(5) . ?
P4 C43 1.818(6) . ?
P4 C44 1.828(6) . ?
P4 C50 1.827(6) . ?
P3 C30 1.816(5) . ?
P3 C36 1.822(6) . ?
P3 C42 1.834(6) . ?
N1 C1 1.024(8) . ?
N2 C2 1.039(8) . ?
N3 C3 1.069(7) . ?
C4 C9 1.367(8) . ?
C4 C5 1.404(7) . ?
C5 C6 1.389(8) . ?
C6 C7 1.393(9) . ?
C7 C8 1.361(8) . ?
C8 C9 1.400(8) . ?
C10 C15 1.388(7) . ?
C10 C11 1.403(8) . ?
C11 C12 1.361(8) . ?
C12 C13 1.408(8) . ?
C13 C14 1.380(9) . ?
C14 C15 1.365(8) . ?
C16 C17 1.538(8) . ?
C18 C19 1.393(9) . ?
C18 C23 1.423(8) . ?
C19 C20 1.377(9) . ?
C20 C21 1.347(9) . ?
C21 C22 1.355(10) . ?
C22 C23 1.401(9) . ?
C24 C25 1.386(9) . ?
C24 C29 1.422(8) . ?
C25 C26 1.392(10) . ?
C26 C27 1.349(9) . ?
C27 C28 1.386(10) . ?
C28 C29 1.404(10) . ?
C30 C35 1.396(8) . ?
C30 C31 1.410(7) . ?
C31 C32 1.396(8) . ?
C32 C33 1.378(9) . ?
C33 C34 1.396(8) . ?
C34 C35 1.366(8) . ?
C36 C41 1.403(8) . ?
C36 C37 1.409(7) . ?
C37 C38 1.380(8) . ?
C38 C39 1.376(8) . ?
C39 C40 1.418(8) . ?
C40 C41 1.369(9) . ?
C42 C43 1.536(8) . ?
C44 C45 1.396(8) . ?
C44 C49 1.401(9) . ?
C45 C46 1.432(9) . ?
C46 C47 1.358(11) . ?
C47 C48 1.365(10) . ?
C48 C49 1.377(9) . ?
C50 C51 1.370(9) . ?
C50 C55 1.409(8) . ?
C51 C52 1.399(8) . ?
C52 C53 1.353(9) . ?
C53 C54 1.348(9) . ?
C54 C55 1.380(8) . ?
B1_1 F2_1 1.406(11) . ?
B1_1 F4_1 1.423(11) . ?
B1_1 F3_1 1.414(11) . ?
B1_1 F1_1 1.405(11) . ?
B1_2 F3_2 1.412(11) . ?
B1_2 F2_2 1.412(12) . ?
B1_2 F4_2 1.412(12) . ?
B1_2 F1_2 1.412(12) . ?
O1_5 C1_5 1.399(9) . ?
O1_6 C1_6 1.393(15) . ?
