#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304557.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_4304557
loop_
_publ_author_name
'Ferdi Karadas'
'Eric J. Schelter'
'Michael Shatruk'
'Andrey V. Prosvirin'
'John Bacsa'
'Dmitry Smirnov'
'Andrew Ozarowski'
'J. Krzystek'
'Joshua Telser'
'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        'Kim Dunbar'
_publ_contact_author_phone       (979)8621485
_publ_section_title
;
A Family of Cyanide-Bridged Molecular Squares: Structural and Magnetic
Properties of [{MIICl2}2{CoII(triphos)(CN)2}2].xCH2Cl2, M = Mn, Fe, Co,
Ni, Zn
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2074
_journal_page_last               2082
_journal_paper_doi               10.1021/ic702084e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
;
[{(Fe ) (Cl)2 -(CN)2-Co (triphos)2}2],  3(ClCH2Cl)
;
_chemical_formula_sum            'C89 H84 Cl10 Co2 Fe2 N4 P6'
_chemical_formula_weight         1979.48
_chemical_name_common            'Iron-cobalt square'
_chemical_name_systematic
;
 cyclo(bis(dichloroiron(II)bis(μ₂-cyano)(1,1,1-tris(diphenylphosphi
 nomethyl)ethane)dicobalt(II)) dichloromethane solvate
;
_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_date             'September 30 2004'
_audit_creation_method
;
SHELXL-97, PLATON, and text editor.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.166(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.998(3)
_cell_length_b                   16.412(4)
_cell_length_c                   19.929(5)
_cell_measurement_reflns_used    670
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.4779
_cell_measurement_theta_min      1.02
_cell_volume                     4578.4(19)
_computing_cell_refinement       'SAINT V6.32 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'SMART APEX CCD area-detector'
_diffrn_measurement_method       'ω 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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21456
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.8004
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03  (Bruker 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9596
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0721
_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)+(0.0835P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                5180
_reflns_number_total             9596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702084e-file003.cif
_cod_data_source_block           FK011
_cod_original_cell_volume        4578.2(19)
_cod_database_code               4304557
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 0.40965(5) 0.68322(4) 0.10243(4) 0.0328(2) Uani 1 1 d . A .
Fe1 Fe 0.37627(5) 0.37661(4) 0.09650(4) 0.0302(2) Uani 1 1 d . . .
Cl1 Cl 0.45792(12) 0.33886(8) 0.18998(8) 0.0499(4) Uani 1 1 d . . .
P1 P 0.48133(10) 0.80149(8) 0.12442(7) 0.0345(4) Uani 1 1 d D . .
N1 N 0.3821(3) 0.5000(3) 0.0913(2) 0.0390(11) Uani 1 1 d . A .
C1 C 0.3871(4) 0.5698(3) 0.0948(2) 0.0332(13) Uani 1 1 d . . .
Cl2 Cl 0.21919(12) 0.34675(11) 0.08726(8) 0.0610(5) Uani 1 1 d . . .
P2 P 0.28220(10) 0.74941(8) 0.05560(8) 0.0361(4) Uani 1 1 d . . .
N2 N 0.4571(3) 0.3442(2) 0.0166(2) 0.0314(10) Uani 1 1 d . . .
C2 C 0.4910(4) 0.6690(3) 0.0276(3) 0.0315(12) Uani 1 1 d . . .
P3 P 0.33803(11) 0.68718(8) 0.20294(7) 0.0404(4) Uani 1 1 d . . .
C3 C 0.2973(4) 0.8536(3) 0.1718(3) 0.0381(14) Uani 1 1 d . . .
C4 C 0.3936(4) 0.8827(3) 0.1400(3) 0.0379(14) Uani 1 1 d . A .
H5A H 0.4230 0.9236 0.1701 0.046 Uiso 1 1 calc R . .
H5B H 0.3793 0.9101 0.0969 0.046 Uiso 1 1 calc R . .
C5 C 0.2293(4) 0.8169(3) 0.1190(3) 0.0400(14) Uani 1 1 d . A .
H4A H 0.1972 0.8623 0.0954 0.048 Uiso 1 1 calc R . .
H4B H 0.1792 0.7859 0.1430 0.048 Uiso 1 1 calc R . .
C6 C 0.3163(5) 0.7934(3) 0.2295(3) 0.0500(17) Uani 1 1 d . A .
H6A H 0.2608 0.7941 0.2601 0.060 Uiso 1 1 calc R . .
H6B H 0.3726 0.8126 0.2553 0.060 Uiso 1 1 calc R . .
C7 C 0.2494(4) 0.9298(3) 0.2034(3) 0.0491(16) Uani 1 1 d . A .
H7A H 0.2924 0.9537 0.2369 0.074 Uiso 1 1 calc R . .
H7B H 0.1895 0.9138 0.2250 0.074 Uiso 1 1 calc R . .
H7C H 0.2360 0.9700 0.1682 0.074 Uiso 1 1 calc R . .
C8 C 0.5626(3) 0.8425(3) 0.0597(3) 0.0390(14) Uani 1 1 d D A .
C9 C 0.5325(4) 0.8920(3) 0.0082(3) 0.0359(13) Uani 1 1 d D . .
H9 H 0.4686 0.9116 0.0081 0.043 Uiso 1 1 calc R A .
C10 C 0.5932(4) 0.9141(3) -0.0438(3) 0.0471(16) Uani 1 1 d D A .
H10 H 0.5705 0.9488 -0.0785 0.057 Uiso 1 1 calc R . .
C11 C 0.6846(4) 0.8867(3) -0.0454(4) 0.066(2) Uani 1 1 d D . .
H11 H 0.7257 0.9020 -0.0811 0.080 Uiso 1 1 calc R A .
C12 C 0.7170(4) 0.8369(4) 0.0047(4) 0.077(3) Uani 1 1 d D A .
H12 H 0.7806 0.8168 0.0032 0.092 Uiso 1 1 calc R . .
C13 C 0.6569(4) 0.8147(3) 0.0591(4) 0.0600(19) Uani 1 1 d D . .
H13 H 0.6805 0.7816 0.0945 0.072 Uiso 1 1 calc R A .
C14 C 0.5490(6) 0.7890(5) 0.2017(3) 0.050(3) Uani 0.668(8) 1 d PD A -1
C15 C 0.5894(7) 0.7142(5) 0.2137(5) 0.044(3) Uani 0.668(8) 1 d PD A -1
H15 H 0.5826 0.6710 0.1824 0.052 Uiso 0.668(8) 1 calc PR A -1
C16 C 0.6396(6) 0.7035(7) 0.2718(5) 0.060(3) Uani 0.668(8) 1 d PD A -1
H16 H 0.6717 0.6532 0.2791 0.072 Uiso 0.668(8) 1 calc PR A -1
C17 C 0.6450(7) 0.7614(7) 0.3187(5) 0.077(3) Uani 0.668(8) 1 d PD A -1
H17 H 0.6781 0.7515 0.3596 0.092 Uiso 0.668(8) 1 calc PR A -1
C18 C 0.6019(7) 0.8360(7) 0.3071(6) 0.088(4) Uani 0.668(8) 1 d PD A -1
H18 H 0.6060 0.8776 0.3402 0.105 Uiso 0.668(8) 1 calc PR A -1
C19 C 0.5517(6) 0.8512(6) 0.2466(5) 0.067(3) Uani 0.668(8) 1 d PD A -1
H19 H 0.5218 0.9020 0.2378 0.081 Uiso 0.668(8) 1 calc PR A -1
C14B C 0.5712(12) 0.8116(10) 0.1899(8) 0.050(3) Uani 0.33 1 d PD A -2
C15B C 0.6126(14) 0.7430(10) 0.2218(11) 0.044(3) Uani 0.33 1 d PD A -2
H15B H 0.5900 0.6908 0.2086 0.052 Uiso 0.33 1 calc PD A -2
C16B C 0.6829(12) 0.7456(11) 0.2705(9) 0.060(3) Uani 0.33 1 d PD A -2
H16B H 0.7077 0.6962 0.2883 0.072 Uiso 0.33 1 calc PD A -2
C17B C 0.7170(13) 0.8179(11) 0.2929(10) 0.077(3) Uani 0.33 1 d PD A -2
H17B H 0.7627 0.8200 0.3282 0.092 Uiso 0.33 1 calc PR A -2
C18B C 0.6835(13) 0.8885(11) 0.2631(10) 0.088(4) Uani 0.33 1 d PD A -2
H18B H 0.7095 0.9396 0.2762 0.105 Uiso 0.33 1 calc PR A -2
C19B C 0.6113(12) 0.8855(10) 0.2136(10) 0.067(3) Uani 0.33 1 d PD A -2
H19B H 0.5885 0.9353 0.1952 0.081 Uiso 0.33 1 calc PR A -2
C20 C 0.3060(4) 0.8148(3) -0.0175(3) 0.0359(13) Uani 1 1 d . A .
C21 C 0.2762(4) 0.8959(3) -0.0236(3) 0.0400(14) Uani 1 1 d . . .
H21 H 0.2437 0.9214 0.0125 0.048 Uiso 1 1 calc R A .
C22 C 0.2938(4) 0.9392(4) -0.0820(3) 0.0560(18) Uani 1 1 d . A .
H22 H 0.2748 0.9946 -0.0854 0.067 Uiso 1 1 calc R . .
C23 C 0.3390(4) 0.9017(4) -0.1350(3) 0.0535(17) Uani 1 1 d . . .
H23 H 0.3492 0.9310 -0.1754 0.064 Uiso 1 1 calc R A .
C24 C 0.3694(4) 0.8220(3) -0.1301(3) 0.0430(14) Uani 1 1 d . A .
H24 H 0.4013 0.7968 -0.1666 0.052 Uiso 1 1 calc R . .
C25 C 0.3530(4) 0.7788(3) -0.0714(3) 0.0376(14) Uani 1 1 d . . .
H25 H 0.3742 0.7240 -0.0679 0.045 Uiso 1 1 calc R A .
C26 C 0.1798(4) 0.6928(3) 0.0227(3) 0.0438(15) Uani 1 1 d . A .
C27 C 0.0873(5) 0.7218(3) 0.0270(4) 0.0604(19) Uani 1 1 d . . .
H27 H 0.0756 0.7724 0.0487 0.072 Uiso 1 1 calc R A .
C28 C 0.0113(5) 0.6782(4) 0.0001(4) 0.066(2) Uani 1 1 d . A .
H28 H -0.0519 0.6991 0.0024 0.079 Uiso 1 1 calc R . .
C29 C 0.0292(5) 0.6030(5) -0.0303(4) 0.074(2) Uani 1 1 d . . .
H29 H -0.0224 0.5724 -0.0485 0.088 Uiso 1 1 calc R A .
C30 C 0.1199(6) 0.5733(5) -0.0342(4) 0.091(3) Uani 1 1 d . A .
H30 H 0.1307 0.5218 -0.0545 0.109 Uiso 1 1 calc R . .
C31 C 0.1963(5) 0.6169(4) -0.0088(4) 0.067(2) Uani 1 1 d . . .
H31 H 0.2594 0.5962 -0.0126 0.080 Uiso 1 1 calc R A .
C32 C 0.2194(4) 0.6385(3) 0.2101(3) 0.0454(16) Uani 1 1 d . A .
C33 C 0.1660(4) 0.6521(3) 0.2688(3) 0.0528(18) Uani 1 1 d D . .
H33 H 0.1912 0.6849 0.3039 0.063 Uiso 1 1 calc R A .
C34 C 0.0758(4) 0.6170(4) 0.2747(3) 0.066(2) Uani 1 1 d D A .
H34 H 0.0394 0.6267 0.3140 0.079 Uiso 1 1 calc R . .
C35 C 0.0383(5) 0.5683(4) 0.2247(4) 0.067(2) Uani 1 1 d D . .
H35 H -0.0236 0.5452 0.2292 0.081 Uiso 1 1 calc R A .
C36 C 0.0917(5) 0.5540(3) 0.1686(3) 0.062(2) Uani 1 1 d D A .
H36 H 0.0667 0.5206 0.1338 0.075 Uiso 1 1 calc R . .
C37 C 0.1824(4) 0.5880(3) 0.1622(3) 0.0493(17) Uani 1 1 d D . .
H37 H 0.2194 0.5758 0.1236 0.059 Uiso 1 1 calc R A .
C38 C 0.4025(4) 0.6399(3) 0.2723(3) 0.0432(15) Uani 1 1 d . A .
C39 C 0.4416(4) 0.5623(3) 0.2631(3) 0.0379(14) Uani 1 1 d . . .
H39 H 0.4346 0.5358 0.2210 0.045 Uiso 1 1 calc R A .
C40 C 0.4896(5) 0.5240(4) 0.3141(3) 0.0520(17) Uani 1 1 d . A .
H40 H 0.5182 0.4724 0.3065 0.062 Uiso 1 1 calc R . .
C41 C 0.4966(6) 0.5594(4) 0.3750(3) 0.068(2) Uani 1 1 d . . .
H41 H 0.5313 0.5335 0.4100 0.081 Uiso 1 1 calc R A .
C42 C 0.4526(6) 0.6339(5) 0.3858(4) 0.080(2) Uani 1 1 d . A .
H42 H 0.4537 0.6571 0.4295 0.096 Uiso 1 1 calc R . .
C43 C 0.4075(6) 0.6748(4) 0.3346(3) 0.070(2) Uani 1 1 d . . .
H43 H 0.3801 0.7269 0.3423 0.084 Uiso 1 1 calc R A .
Cl1B Cl 0.6424(6) 0.5000(5) 0.1173(5) 0.0713(14) Uani 0.39 1 d PD B -3
C1B C 0.7131(10) 0.5741(9) 0.0775(8) 0.060(5) Uani 0.39 1 d PD B -3
H1B1 H 0.7419 0.5505 0.0366 0.072 Uiso 0.39 1 calc PR B -3
H1B2 H 0.6723 0.6205 0.0637 0.072 Uiso 0.39 1 calc PR B -3
Cl2B Cl 0.8034(3) 0.6091(3) 0.1307(3) 0.0707(7) Uani 0.39 1 d PD B -3
Cl1S Cl 0.9138(2) 0.83326(16) 0.11366(16) 0.0676(8) Uani 0.61 1 d PD C -4
C1S C 0.9284(9) 0.7481(7) 0.1659(6) 0.081(4) Uani 0.61 1 d PD C -4
H1S1 H 0.9199 0.7651 0.2132 0.097 Uiso 0.61 1 calc PR C -4
H1S2 H 0.9943 0.7271 0.1610 0.097 Uiso 0.61 1 calc PR C -4
Cl2S Cl 0.8460(2) 0.66856(18) 0.14706(17) 0.0707(7) Uani 0.61 1 d PD C -4
C2S C 0.6669(10) 0.4519(9) 0.1679(6) 0.072(4) Uani 0.50 1 d PD D -5
H2S1 H 0.6054 0.4273 0.1816 0.086 Uiso 0.50 1 calc PR D -5
H2S2 H 0.7072 0.4082 0.1487 0.086 Uiso 0.50 1 calc PR D -5
Cl3S Cl 0.6460(5) 0.5268(4) 0.1067(4) 0.0713(14) Uani 0.50 1 d PD D -5
Cl4S Cl 0.7236(3) 0.4934(3) 0.2378(2) 0.0976(14) Uani 0.50 1 d PD D -5
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 C2 85.18(19) . . ?
C1 Co1 P1 161.24(17) . . ?
C2 Co1 P1 89.48(14) . . ?
C1 Co1 P3 91.46(15) . . ?
C2 Co1 P3 168.00(17) . . ?
P1 Co1 P3 90.07(6) . . ?
C1 Co1 P2 107.73(17) . . ?
C2 Co1 P2 101.97(16) . . ?
P1 Co1 P2 90.96(6) . . ?
P3 Co1 P2 90.03(6) . . ?
N2 Fe1 N1 101.49(16) . . ?
N2 Fe1 Cl2 115.07(13) . . ?
N1 Fe1 Cl2 104.56(14) . . ?
N2 Fe1 Cl1 107.02(13) . . ?
N1 Fe1 Cl1 107.13(14) . . ?
Cl2 Fe1 Cl1 119.70(6) . . ?
C14 P1 C14B 17.0(7) . . ?
C14 P1 C4 106.6(3) . . ?
C14B P1 C4 105.9(6) . . ?
C14 P1 C8 108.2(3) . . ?
C14B P1 C8 92.4(7) . . ?
C4 P1 C8 105.4(2) . . ?
C14 P1 Co1 107.6(3) . . ?
C14B P1 Co1 122.1(5) . . ?
C4 P1 Co1 111.35(18) . . ?
C8 P1 Co1 117.24(17) . . ?
C1 N1 Fe1 173.5(5) . . ?
N1 C1 Co1 173.8(5) . . ?
C26 P2 C5 103.7(3) . . ?
C26 P2 C20 99.0(3) . . ?
C5 P2 C20 105.5(2) . . ?
C26 P2 Co1 121.00(19) . . ?
C5 P2 Co1 108.7(2) . . ?
C20 P2 Co1 117.24(17) . . ?
C2 N2 Fe1 173.9(4) 3_665 . ?
N2 C2 Co1 175.8(4) 3_665 . ?
C38 P3 C6 105.4(3) . . ?
C38 P3 C32 101.6(3) . . ?
C6 P3 C32 103.7(3) . . ?
C38 P3 Co1 116.35(18) . . ?
C6 P3 Co1 110.95(18) . . ?
C32 P3 Co1 117.4(2) . . ?
C6 C3 C5 111.3(4) . . ?
C6 C3 C7 106.7(4) . . ?
C5 C3 C7 109.0(5) . . ?
C6 C3 C4 110.6(5) . . ?
C5 C3 C4 112.0(4) . . ?
C7 C3 C4 107.0(4) . . ?
C3 C4 P1 115.0(3) . . ?
C3 C4 H5A 108.5 . . ?
P1 C4 H5A 108.5 . . ?
C3 C4 H5B 108.5 . . ?
P1 C4 H5B 108.5 . . ?
H5A C4 H5B 107.5 . . ?
C3 C5 P2 117.1(4) . . ?
C3 C5 H4A 108.0 . . ?
P2 C5 H4A 108.0 . . ?
C3 C5 H4B 108.0 . . ?
P2 C5 H4B 108.0 . . ?
H4A C5 H4B 107.3 . . ?
C3 C6 P3 114.8(4) . . ?
C3 C6 H6A 108.6 . . ?
P3 C6 H6A 108.6 . . ?
C3 C6 H6B 108.6 . . ?
P3 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.3(5) . . ?
C9 C8 P1 123.2(4) . . ?
C13 C8 P1 118.1(5) . . ?
C8 C9 C10 121.6(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.4(6) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 121.0(6) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 119.0(6) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C19 C14 C15 123.1(7) . . ?
C19 C14 P1 119.2(6) . . ?
C15 C14 P1 117.6(6) . . ?
C16 C15 C14 118.4(8) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 C15 122.0(9) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 119.3(9) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 120.8(8) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 116.3(8) . . ?
C14 C19 H19 121.9 . . ?
C18 C19 H19 121.9 . . ?
C15B C14B C19B 111.8(10) . . ?
C15B C14B P1 122.1(11) . . ?
C19B C14B P1 126.1(11) . . ?
C16B C15B C14B 125.5(13) . . ?
C16B C15B H15B 117.2 . . ?
C14B C15B H15B 117.2 . . ?
C17B C16B C15B 120.6(14) . . ?
C17B C16B H16B 119.7 . . ?
C15B C16B H16B 119.7 . . ?
C16B C17B C18B 118.3(14) . . ?
C16B C17B H17B 120.9 . . ?
C18B C17B H17B 120.9 . . ?
C17B C18B C19B 120.8(14) . . ?
C17B C18B H18B 119.6 . . ?
C19B C18B H18B 119.6 . . ?
C18B C19B C14B 123.0(13) . . ?
C18B C19B H19B 118.5 . . ?
C14B C19B H19B 118.5 . . ?
C25 C20 C21 118.5(5) . . ?
C25 C20 P2 116.7(4) . . ?
C21 C20 P2 124.8(4) . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C20 120.9(5) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C27 C26 C31 119.0(6) . . ?
C27 C26 P2 122.4(5) . . ?
C31 C26 P2 118.5(5) . . ?
C26 C27 C28 121.0(6) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 119.0(6) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.5(7) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 121.0(7) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C26 119.4(7) . . ?
C30 C31 H31 120.3 . . ?
C26 C31 H31 120.3 . . ?
C37 C32 C33 118.5(6) . . ?
C37 C32 P3 123.2(4) . . ?
C33 C32 P3 118.3(5) . . ?
C34 C33 C32 119.2(6) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C33 121.4(6) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C34 118.8(6) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C37 120.5(7) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 121.5(5) . . ?
C32 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C43 C38 C39 118.7(6) . . ?
C43 C38 P3 122.3(4) . . ?
C39 C38 P3 118.7(4) . . ?
C40 C39 C38 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 120.3(6) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.3(7) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 121.2(6) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C38 C43 C42 119.5(6) . . ?
C38 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
Cl2B C1B Cl1B 111.2(9) . . ?
Cl2B C1B H1B1 109.4 . . ?
Cl1B C1B H1B1 109.4 . . ?
Cl2B C1B H1B2 109.4 . . ?
Cl1B C1B H1B2 109.4 . . ?
H1B1 C1B H1B2 108.0 . . ?
Cl1S C1S Cl2S 112.6(6) . . ?
Cl1S C1S H1S1 109.1 . . ?
Cl2S C1S H1S1 109.1 . . ?
Cl1S C1S H1S2 109.1 . . ?
Cl2S C1S H1S2 109.1 . . ?
H1S1 C1S H1S2 107.8 . . ?
Cl4S C2S Cl3S 110.9(8) . . ?
Cl4S C2S H2S1 109.5 . . ?
Cl3S C2S H2S1 109.5 . . ?
Cl4S C2S H2S2 109.5 . . ?
Cl3S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 108.0 . . ?
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 C1 1.894(5) . ?
Co1 C2 1.894(5) . ?
Co1 P1 2.2281(15) . ?
Co1 P3 2.2436(16) . ?
Co1 P2 2.2855(17) . ?
Fe1 N2 2.028(4) . ?
Fe1 N1 2.029(4) . ?
Fe1 Cl2 2.2597(18) . ?
Fe1 Cl1 2.2691(18) . ?
P1 C14 1.817(6) . ?
P1 C14B 1.818(6) . ?
P1 C4 1.839(5) . ?
P1 C8 1.849(5) . ?
N1 C1 1.151(6) . ?
P2 C26 1.828(6) . ?
P2 C5 1.838(5) . ?
P2 C20 1.840(5) . ?
N2 C2 1.163(6) 3_665 ?
C2 N2 1.163(6) 3_665 ?
P3 C38 1.822(6) . ?
P3 C6 1.847(5) . ?
P3 C32 1.849(6) . ?
C3 C6 1.539(8) . ?
C3 C5 1.540(8) . ?
C3 C7 1.553(7) . ?
C3 C4 1.566(7) . ?
C4 H5A 0.9900 . ?
C4 H5B 0.9900 . ?
C5 H4A 0.9900 . ?
C5 H4B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.376(7) . ?
C8 C13 1.396(7) . ?
C9 C10 1.390(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.356(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.421(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.357(10) . ?
C14 C15 1.373(10) . ?
C15 C16 1.364(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.336(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.417(12) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C14B C15B 1.415(13) . ?
C14B C19B 1.415(14) . ?
C15B C16B 1.381(14) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.354(14) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.383(15) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.413(15) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C20 C25 1.394(7) . ?
C20 C21 1.399(7) . ?
C21 C22 1.386(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.382(8) . ?
C26 C31 1.413(8) . ?
C27 C28 1.389(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.362(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.364(8) . ?
C32 C33 1.408(7) . ?
C33 C34 1.394(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.368(8) . ?
C38 C39 1.399(7) . ?
C39 C40 1.368(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.348(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.374(10) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
Cl1B C1B 1.759(14) . ?
C1B Cl2B 1.745(14) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
Cl1S C1S 1.754(10) . ?
C1S Cl2S 1.782(10) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl4S 1.741(12) . ?
C2S Cl3S 1.756(13) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
