#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304556.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_4304556
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
P.O. Box 30012
College Station, TX 
77842-3012 
USA
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         (+1)979-845-7177
_publ_contact_author_name        'Kim R. Dunbar'
_publ_contact_author_phone       (+1)979-845-5235
_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         'C86 H78 Cl4 N4 P6 Co2 Mn2 4(C H2 Cl2)'
_chemical_formula_sum            'C90 H86 Cl12 Co2 Mn2 N4 P6'
_chemical_formula_weight         2062.59
_chemical_name_common            FK019
_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                 90.129(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.079(3)
_cell_length_b                   16.444(4)
_cell_length_c                   19.995(5)
_cell_measurement_reflns_used    5232
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.411
_cell_measurement_theta_min      2.377
_cell_volume                     4629.1(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SMART CCD'
_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  0.1465
_diffrn_reflns_av_sigmaI/netI    0.1727
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45463
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.7995
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03  (Bruker, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         10446
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0688P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                5398
_reflns_number_total             10446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702084e-file002.cif
_cod_data_source_block           FK019M.CIF
_cod_original_cell_volume        4629(8)
_cod_database_code               4304556
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 0.40833(4) 0.68583(3) 0.10273(3) 0.02224(16) Uani 1 1 d . . .
Mn1 Mn 0.37491(5) 0.37769(4) 0.09484(3) 0.02327(18) Uani 1 1 d . . .
Cl1 Cl 0.21507(10) 0.34752(9) 0.08786(7) 0.0493(4) Uani 1 1 d . . .
P1 P 0.47876(9) 0.80329(7) 0.12482(6) 0.0248(3) Uani 1 1 d . . .
N1 N 0.3813(3) 0.5041(2) 0.0907(2) 0.0310(10) Uani 1 1 d . A .
C1 C 0.3880(3) 0.5735(3) 0.0954(2) 0.0243(11) Uani 1 1 d . . .
Cl2 Cl 0.45460(10) 0.33912(7) 0.19239(6) 0.0394(3) Uani 1 1 d . . .
P2 P 0.28167(9) 0.75031(7) 0.05436(6) 0.0249(3) Uani 1 1 d . . .
N2 N 0.4578(3) 0.3419(2) 0.0143(2) 0.0281(9) Uani 1 1 d . . .
C2 C 0.5095(3) 0.3284(2) -0.0288(2) 0.0241(11) Uani 1 1 d . . .
P3 P 0.33629(9) 0.68983(7) 0.20241(6) 0.0270(3) Uani 1 1 d . . .
C3 C 0.2958(3) 0.8555(3) 0.1703(2) 0.0261(11) Uani 1 1 d . . .
C4 C 0.2283(3) 0.8186(3) 0.1170(2) 0.0307(12) Uani 1 1 d . A .
H4A H 0.1972 0.8640 0.0929 0.037 Uiso 1 1 calc R . .
H4B H 0.1778 0.7881 0.1406 0.037 Uiso 1 1 calc R . .
C5 C 0.3900(3) 0.8839(3) 0.1394(2) 0.0263(11) Uani 1 1 d . A .
H5A H 0.4185 0.9253 0.1692 0.032 Uiso 1 1 calc R . .
H5B H 0.3760 0.9107 0.0961 0.032 Uiso 1 1 calc R . .
C6 C 0.3125(4) 0.7954(3) 0.2280(2) 0.0364(13) Uani 1 1 d . A .
H6A H 0.2559 0.7958 0.2572 0.044 Uiso 1 1 calc R . .
H6B H 0.3670 0.8150 0.2550 0.044 Uiso 1 1 calc R . .
C7 C 0.2447(4) 0.9308(3) 0.1989(3) 0.0358(13) Uani 1 1 d . A .
H7A H 0.2852 0.9567 0.2326 0.054 Uiso 1 1 calc R . .
H7B H 0.1847 0.9141 0.2194 0.054 Uiso 1 1 calc R . .
H7C H 0.2318 0.9695 0.1627 0.054 Uiso 1 1 calc R . .
C8 C 0.5599(3) 0.8430(3) 0.0618(2) 0.0246(11) Uani 1 1 d . A .
C9 C 0.5290(3) 0.8927(3) 0.0086(2) 0.0264(11) Uani 1 1 d . . .
H9 H 0.4655 0.9121 0.0074 0.032 Uiso 1 1 calc R A .
C10 C 0.5917(4) 0.9131(3) -0.0419(3) 0.0370(13) Uani 1 1 d . A .
H10 H 0.5713 0.9472 -0.0774 0.044 Uiso 1 1 calc R . .
C11 C 0.6832(4) 0.8842(3) -0.0409(3) 0.0414(14) Uani 1 1 d . . .
H11 H 0.7254 0.8979 -0.0761 0.050 Uiso 1 1 calc R A .
C12 C 0.7136(4) 0.8364(3) 0.0099(3) 0.0441(15) Uani 1 1 d . A .
H12 H 0.7773 0.8171 0.0102 0.053 Uiso 1 1 calc R . .
C13 C 0.6529(3) 0.8151(3) 0.0616(3) 0.0371(13) Uani 1 1 d . . .
H13 H 0.6751 0.7813 0.0969 0.045 Uiso 1 1 calc R A .
C20 C 0.3054(3) 0.8154(3) -0.0183(2) 0.0255(11) Uani 1 1 d . A .
C21 C 0.2761(3) 0.8952(3) -0.0255(3) 0.0306(12) Uani 1 1 d . . .
H21 H 0.2428 0.9211 0.0099 0.037 Uiso 1 1 calc R A .
C22 C 0.2945(4) 0.9378(3) -0.0835(3) 0.0426(14) Uani 1 1 d . A .
H22 H 0.2749 0.9928 -0.0873 0.051 Uiso 1 1 calc R . .
C23 C 0.3407(3) 0.9015(3) -0.1354(3) 0.0399(14) Uani 1 1 d . . .
H23 H 0.3523 0.9311 -0.1753 0.048 Uiso 1 1 calc R A .
C24 C 0.3705(3) 0.8226(3) -0.1301(2) 0.0345(12) Uani 1 1 d . A .
H24 H 0.4035 0.7979 -0.1662 0.041 Uiso 1 1 calc R . .
C25 C 0.3525(3) 0.7784(3) -0.0722(2) 0.0303(12) Uani 1 1 d . . .
H25 H 0.3721 0.7232 -0.0691 0.036 Uiso 1 1 calc R A .
C26 C 0.1806(3) 0.6926(3) 0.0214(2) 0.0331(12) Uani 1 1 d . A .
C27 C 0.0898(4) 0.7209(3) 0.0233(3) 0.0407(14) Uani 1 1 d . . .
H27 H 0.0776 0.7728 0.0423 0.049 Uiso 1 1 calc R A .
C28 C 0.0148(4) 0.6760(4) -0.0019(3) 0.0491(15) Uani 1 1 d . A .
H28 H -0.0480 0.6970 -0.0002 0.059 Uiso 1 1 calc R . .
C29 C 0.0314(4) 0.6015(4) -0.0291(3) 0.0577(18) Uani 1 1 d . . .
H29 H -0.0199 0.5706 -0.0467 0.069 Uiso 1 1 calc R A .
C30 C 0.1229(5) 0.5706(4) -0.0312(3) 0.0575(18) Uani 1 1 d . A .
H30 H 0.1341 0.5181 -0.0494 0.069 Uiso 1 1 calc R . .
C31 C 0.1976(4) 0.6155(4) -0.0069(3) 0.0478(15) Uani 1 1 d . . .
H31 H 0.2604 0.5948 -0.0091 0.057 Uiso 1 1 calc R A .
C32 C 0.2200(4) 0.6402(3) 0.2104(2) 0.0323(13) Uani 1 1 d . A .
C33 C 0.1674(4) 0.6544(3) 0.2695(3) 0.0368(13) Uani 1 1 d . . .
H33 H 0.1923 0.6885 0.3037 0.044 Uiso 1 1 calc R A .
C34 C 0.0809(4) 0.6189(3) 0.2767(3) 0.0511(17) Uani 1 1 d . A .
H34 H 0.0469 0.6271 0.3172 0.061 Uiso 1 1 calc R . .
C35 C 0.0404(4) 0.5710(3) 0.2271(3) 0.0463(15) Uani 1 1 d . . .
H35 H -0.0218 0.5494 0.2321 0.056 Uiso 1 1 calc R A .
C36 C 0.0929(4) 0.5554(3) 0.1704(3) 0.0435(15) Uani 1 1 d . A .
H36 H 0.0677 0.5214 0.1363 0.052 Uiso 1 1 calc R . .
C37 C 0.1832(3) 0.5897(3) 0.1631(2) 0.0311(12) Uani 1 1 d . . .
H37 H 0.2195 0.5774 0.1244 0.037 Uiso 1 1 calc R A .
C38 C 0.4009(4) 0.6433(3) 0.2720(2) 0.0311(12) Uani 1 1 d . A .
C39 C 0.4412(4) 0.5671(3) 0.2619(3) 0.0337(12) Uani 1 1 d . . .
H39 H 0.4355 0.5415 0.2195 0.040 Uiso 1 1 calc R A .
C40 C 0.4901(4) 0.5281(3) 0.3134(3) 0.0445(15) Uani 1 1 d . A .
H40 H 0.5197 0.4770 0.3055 0.053 Uiso 1 1 calc R . .
C41 C 0.4956(5) 0.5635(4) 0.3764(3) 0.0636(19) Uani 1 1 d . . .
H41 H 0.5280 0.5372 0.4120 0.076 Uiso 1 1 calc R A .
C42 C 0.4521(5) 0.6391(4) 0.3860(3) 0.0612(19) Uani 1 1 d . A .
H42 H 0.4540 0.6636 0.4290 0.073 Uiso 1 1 calc R . .
C43 C 0.4069(5) 0.6786(4) 0.3347(3) 0.0539(17) Uani 1 1 d . . .
H43 H 0.3795 0.7306 0.3422 0.065 Uiso 1 1 calc R A .
C14 C 0.5465(5) 0.7934(4) 0.2011(3) 0.0289(16) Uani 0.822(6) 1 d PD A -1
C15 C 0.5893(4) 0.7217(4) 0.2157(3) 0.0314(16) Uani 0.822(6) 1 d PD A -1
H15 H 0.5835 0.6781 0.1847 0.038 Uiso 0.822(6) 1 calc PR A -1
C16 C 0.6407(5) 0.7091(6) 0.2732(4) 0.062(2) Uani 0.822(6) 1 d PD A -1
H16 H 0.6725 0.6590 0.2810 0.074 Uiso 0.822(6) 1 calc PR A -1
C17 C 0.6447(6) 0.7712(7) 0.3195(4) 0.076(3) Uani 0.822(6) 1 d PD A -1
H17 H 0.6771 0.7633 0.3607 0.091 Uiso 0.822(6) 1 calc PR A -1
C18 C 0.6030(6) 0.8428(6) 0.3064(4) 0.075(3) Uani 0.822(6) 1 d PD A -1
H18 H 0.6077 0.8858 0.3379 0.090 Uiso 0.822(6) 1 calc PR A -1
C19 C 0.5540(5) 0.8546(5) 0.2485(4) 0.057(2) Uani 0.822(6) 1 d PD A -1
H19 H 0.5243 0.9056 0.2404 0.069 Uiso 0.822(6) 1 calc PR A -1
C14B C 0.5806(18) 0.8131(11) 0.1898(12) 0.020(7) Uiso 0.178(6) 1 d PD A -2
C15B C 0.6208(18) 0.7446(12) 0.2144(12) 0.018(8) Uiso 0.178(6) 1 d PD A -2
H15B H 0.6021 0.6939 0.1957 0.022 Uiso 0.178(6) 1 calc PR A -2
C16B C 0.6875(19) 0.7443(13) 0.2653(12) 0.033(7) Uiso 0.178(6) 1 d PD A -2
H16B H 0.7161 0.6952 0.2802 0.040 Uiso 0.178(6) 1 calc PR A -2
C17B C 0.7108(16) 0.8181(11) 0.2936(11) 0.024(6) Uiso 0.178(6) 1 d PD A -2
H17B H 0.7528 0.8211 0.3308 0.029 Uiso 0.178(6) 1 calc PR A -2
C18B C 0.6726(17) 0.8851(12) 0.2672(11) 0.034(7) Uiso 0.178(6) 1 d PD A -2
H18B H 0.6879 0.9356 0.2877 0.041 Uiso 0.178(6) 1 calc PR A -2
C19B C 0.6144(15) 0.8869(11) 0.2142(10) 0.017(6) Uiso 0.178(6) 1 d PD A -2
H19B H 0.5967 0.9369 0.1939 0.020 Uiso 0.178(6) 1 calc PR A -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'
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'
Mn Mn 0.3368 0.7283 '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 84.87(17) . 3_665 ?
C1 Co1 P1 160.52(15) . . ?
C2 Co1 P1 89.41(14) 3_665 . ?
C1 Co1 P3 91.65(13) . . ?
C2 Co1 P3 167.75(15) 3_665 . ?
P1 Co1 P3 90.02(5) . . ?
C1 Co1 P2 107.77(16) . . ?
C2 Co1 P2 101.76(16) 3_665 . ?
P1 Co1 P2 91.62(8) . . ?
P3 Co1 P2 90.48(7) . . ?
N2 Mn1 N1 103.16(14) . . ?
N2 Mn1 Cl1 116.22(12) . . ?
N1 Mn1 Cl1 104.72(12) . . ?
N2 Mn1 Cl2 107.52(14) . . ?
N1 Mn1 Cl2 106.49(13) . . ?
Cl1 Mn1 Cl2 117.29(6) . . ?
C14 P1 C8 106.6(3) . . ?
C14 P1 C5 106.8(2) . . ?
C8 P1 C5 106.1(2) . . ?
C14 P1 C14B 18.7(7) . . ?
C8 P1 C14B 88.2(8) . . ?
C5 P1 C14B 109.6(7) . . ?
C14 P1 Co1 109.0(2) . . ?
C8 P1 Co1 117.10(15) . . ?
C5 P1 Co1 110.78(17) . . ?
C14B P1 Co1 122.4(6) . . ?
C1 N1 Mn1 172.6(4) . . ?
N1 C1 Co1 176.0(4) . . ?
C26 P2 C20 99.2(2) . . ?
C26 P2 C4 104.0(2) . . ?
C20 P2 C4 104.9(2) . . ?
C26 P2 Co1 121.09(18) . . ?
C20 P2 Co1 117.52(16) . . ?
C4 P2 Co1 108.29(18) . . ?
C2 N2 Mn1 173.2(4) . . ?
N2 C2 Co1 175.4(4) . 3_665 ?
C38 P3 C32 100.9(2) . . ?
C38 P3 C6 105.9(2) . . ?
C32 P3 C6 103.4(2) . . ?
C38 P3 Co1 116.05(16) . . ?
C32 P3 Co1 118.05(17) . . ?
C6 P3 Co1 110.98(15) . . ?
C6 C3 C5 111.5(4) . . ?
C6 C3 C7 108.0(4) . . ?
C5 C3 C7 108.0(4) . . ?
C6 C3 C4 110.9(4) . . ?
C5 C3 C4 111.7(4) . . ?
C7 C3 C4 106.5(4) . . ?
C3 C4 P2 117.1(3) . . ?
C3 C4 H4A 108.0 . . ?
P2 C4 H4A 108.0 . . ?
C3 C4 H4B 108.0 . . ?
P2 C4 H4B 108.0 . . ?
H4A C4 H4B 107.3 . . ?
C3 C5 P1 115.5(3) . . ?
C3 C5 H5A 108.4 . . ?
P1 C5 H5A 108.4 . . ?
C3 C5 H5B 108.4 . . ?
P1 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C3 C6 P3 115.2(3) . . ?
C3 C6 H6A 108.5 . . ?
P3 C6 H6A 108.5 . . ?
C3 C6 H6B 108.5 . . ?
P3 C6 H6B 108.5 . . ?
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 . . ?
C13 C8 C9 118.6(4) . . ?
C13 C8 P1 118.5(4) . . ?
C9 C8 P1 122.5(3) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 120.1(5) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C21 C20 C25 118.2(4) . . ?
C21 C20 P2 125.5(4) . . ?
C25 C20 P2 116.1(4) . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 120.3(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 119.9(5) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
C27 C26 C31 118.6(5) . . ?
C27 C26 P2 122.8(4) . . ?
C31 C26 P2 118.6(4) . . ?
C26 C27 C28 121.6(5) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.2(6) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 119.8(6) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
C37 C32 C33 118.8(5) . . ?
C37 C32 P3 123.3(3) . . ?
C33 C32 P3 117.9(4) . . ?
C34 C33 C32 119.2(5) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 122.3(5) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C36 C35 C34 118.3(5) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C35 C36 C37 120.0(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 121.2(4) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C43 C38 C39 119.0(5) . . ?
C43 C38 P3 122.9(4) . . ?
C39 C38 P3 118.0(4) . . ?
C38 C39 C40 120.6(5) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 118.3(6) . . ?
C40 C41 H41 120.9 . . ?
C42 C41 H41 120.9 . . ?
C43 C42 C41 121.5(6) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C38 120.4(5) . . ?
C42 C43 H43 119.8 . . ?
C38 C43 H43 119.8 . . ?
C15 C14 C19 116.8(6) . . ?
C15 C14 P1 119.7(5) . . ?
C19 C14 P1 123.4(5) . . ?
C14 C15 C16 123.0(7) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 118.1(8) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C18 C17 C16 120.1(8) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.8(8) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 121.1(8) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C15B C14B C19B 117.2(17) . . ?
C15B C14B P1 118.9(14) . . ?
C19B C14B P1 123.9(14) . . ?
C14B C15B C16B 123.6(18) . . ?
C14B C15B H15B 118.2 . . ?
C16B C15B H15B 118.2 . . ?
C17B C16B C15B 117.4(17) . . ?
C17B C16B H16B 121.3 . . ?
C15B C16B H16B 121.3 . . ?
C18B C17B C16B 118.0(18) . . ?
C18B C17B H17B 121.0 . . ?
C16B C17B H17B 121.0 . . ?
C17B C18B C19B 125.2(19) . . ?
C17B C18B H18B 117.4 . . ?
C19B C18B H18B 117.4 . . ?
C18B C19B C14B 117.8(17) . . ?
C18B C19B H19B 121.1 . . ?
C14B C19B H19B 121.1 . . ?
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 1.875(5) . ?
Co1 C2 1.894(5) 3_665 ?
Co1 P1 2.215(2) . ?
Co1 P3 2.239(2) . ?
Co1 P2 2.2875(19) . ?
Mn1 N2 2.077(4) . ?
Mn1 N1 2.083(5) . ?
Mn1 Cl1 2.308(2) . ?
Mn1 Cl2 2.336(2) . ?
P1 C14 1.804(6) . ?
P1 C8 1.823(5) . ?
P1 C5 1.845(4) . ?
P1 C14B 1.94(2) . ?
N1 C1 1.149(6) . ?
P2 C26 1.832(5) . ?
P2 C20 1.836(5) . ?
P2 C4 1.844(5) . ?
N2 C2 1.150(5) . ?
C2 Co1 1.894(5) 3_665 ?
P3 C38 1.828(5) . ?
P3 C32 1.837(5) . ?
P3 C6 1.841(5) . ?
C3 C6 1.536(7) . ?
C3 C5 1.538(6) . ?
C3 C7 1.541(6) . ?
C3 C4 1.551(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.388(7) . ?
C8 C9 1.410(7) . ?
C9 C10 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.354(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C20 C21 1.383(7) . ?
C20 C25 1.406(6) . ?
C21 C22 1.380(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.361(7) . ?
C26 C31 1.409(7) . ?
C27 C28 1.382(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.361(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.361(7) . ?
C32 C33 1.414(6) . ?
C33 C34 1.359(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.385(7) . ?
C38 C39 1.390(7) . ?
C39 C40 1.395(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.369(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C14 C15 1.355(8) . ?
C14 C19 1.387(9) . ?
C15 C16 1.374(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.341(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C14B C15B 1.352(17) . ?
C14B C19B 1.392(18) . ?
C15B C16B 1.384(18) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.378(19) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.335(19) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.340(19) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
