Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Antonio Manuel Romerosa Nievas'
'Andrea Caneschi'
'Vickie McKee'
'Maurizio Peruzzini'
'Cristobal Saraiba-Bello'
'Manuel Serrano-Ruiz'
'Lorenzo Sorace'
'Fabrizio Zanobini'

_publ_contact_author_name        'Prof Antonio Manuel Romerosa Nievas'
_publ_contact_author_address     
;
Dept of Chemistry
University of Almeria
La Canada de San Urbano s/n
Almeria
04071
SPAIN
;

_publ_contact_author_email       ROMEROSA@UAL.ES

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Tetrahedral Cobalt(II) Complexes stabilized by the
aminodiphosphine PNP ligand [PNP = CH3CH2CH2N(CH2CH2PPh2)2]
;

data_ms7b
_database_code_CSD               210655

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31.80 H38.40 Cl3 Co N O1.40 P2'
_chemical_formula_weight         684.26

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.860(5)
_cell_length_b                   13.108(2)
_cell_length_c                   22.394(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 130.973(2)
_cell_angle_gamma                90.00
_cell_volume                     6618.0(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6243
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      23.9

_exptl_crystal_description       block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2843
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_type   multiscan
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31522
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5829
_reflns_number_gt                3578
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The partial-occupancy ethanol was modelled with equal occupancy of two
equivalent sites disordered about the 2-fold axis. One of the phenyl rings
was also modelled over two overlapping ouientations.
There are some high residual peaks in the region of the Co-P bond; attempts
to apply disorder models or to reduce the symmetry did not improve the
refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1336P)^2^+9.5197P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5829
_refine_ls_number_parameters     394
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.2384
_refine_ls_wR_factor_gt          0.2048
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.19173(4) 0.05698(7) 0.15263(5) 0.0453(3) Uani 1 1 d U . .
Cl1 Cl 0.15390(7) 0.18525(16) 0.17140(10) 0.0659(6) Uani 1 1 d U . .
Cl2 Cl 0.29112(7) 0.03715(11) 0.24339(9) 0.0446(4) Uani 1 1 d U . .
Cl3 Cl 0.16314(8) 0.05212(13) 0.03125(9) 0.0546(5) Uani 1 1 d U . .
P1 P 0.16719(7) -0.10388(13) 0.18727(9) 0.0408(4) Uani 1 1 d U . .
C11 C 0.0927(3) -0.1483(5) 0.1324(3) 0.0453(15) Uani 1 1 d U . .
C12 C 0.0464(3) -0.0801(7) 0.0880(4) 0.070(2) Uani 1 1 d U . .
H12 H 0.0541 -0.0108 0.0851 0.085 Uiso 1 1 calc R . .
C13 C -0.0103(4) -0.1113(9) 0.0483(5) 0.088(3) Uani 1 1 d U . .
H13 H -0.0416 -0.0629 0.0186 0.106 Uiso 1 1 calc R . .
C14 C -0.0233(3) -0.2117(9) 0.0502(5) 0.081(3) Uani 1 1 d U . .
H14 H -0.0633 -0.2329 0.0207 0.097 Uiso 1 1 calc R . .
C15 C 0.0232(4) -0.2818(7) 0.0963(5) 0.072(2) Uani 1 1 d U . .
H15 H 0.0155 -0.3511 0.0992 0.087 Uiso 1 1 calc R . .
C16 C 0.0804(3) -0.2485(6) 0.1374(4) 0.0572(19) Uani 1 1 d U . .
H16 H 0.1123 -0.2952 0.1700 0.069 Uiso 1 1 calc R . .
C21 C 0.1965(3) -0.1084(5) 0.2890(3) 0.0379(14) Uani 1 1 d U . .
C22 C 0.1681(3) -0.0477(5) 0.3065(4) 0.0476(16) Uani 1 1 d U . .
H22 H 0.1367 -0.0037 0.2673 0.057 Uiso 1 1 calc R . .
C23 C 0.1856(4) -0.0513(6) 0.3811(4) 0.060(2) Uani 1 1 d U . .
H23 H 0.1660 -0.0105 0.3930 0.072 Uiso 1 1 calc R . .
C24 C 0.2316(4) -0.1145(6) 0.4378(4) 0.060(2) Uani 1 1 d U . .
H24 H 0.2433 -0.1184 0.4887 0.071 Uiso 1 1 calc R . .
C25 C 0.2602(4) -0.1713(6) 0.4211(4) 0.062(2) Uani 1 1 d U . .
H25 H 0.2926 -0.2131 0.4612 0.075 Uiso 1 1 calc R . .
C26 C 0.2432(3) -0.1695(5) 0.3469(4) 0.0509(16) Uani 1 1 d U . .
H26 H 0.2634 -0.2101 0.3360 0.061 Uiso 1 1 calc R . .
C1 C 0.2039(2) -0.2051(4) 0.1781(3) 0.0305(12) Uani 1 1 d U . .
H1A H 0.2471 -0.1918 0.2136 0.037 Uiso 1 1 calc R . .
H1B H 0.1977 -0.2714 0.1929 0.037 Uiso 1 1 calc R . .
C2 C 0.1771(2) -0.2077(4) 0.0919(3) 0.0335(12) Uani 1 1 d U . .
H2A H 0.1338 -0.2194 0.0575 0.040 Uiso 1 1 calc R . .
H2B H 0.1829 -0.1401 0.0781 0.040 Uiso 1 1 calc R . .
N1 N 0.2027(2) -0.2873(4) 0.0746(3) 0.0342(11) Uani 1 1 d U . .
C3 C 0.2671(2) -0.2734(5) 0.1180(3) 0.0396(14) Uani 1 1 d U . .
H3A H 0.2788 -0.3211 0.0960 0.048 Uiso 1 1 calc R . .
H3B H 0.2901 -0.2915 0.1742 0.048 Uiso 1 1 calc R . .
C4 C 0.2831(3) -0.1663(5) 0.1134(3) 0.0433(15) Uani 1 1 d U A .
H4A H 0.2854 -0.1220 0.1511 0.052 Uiso 1 1 calc R . .
H4B H 0.2519 -0.1388 0.0595 0.052 Uiso 1 1 calc R . .
P2 P 0.35381(7) -0.16578(16) 0.13676(9) 0.0503(5) Uani 1 1 d U . .
O1 O 0.35116(19) -0.2302(4) 0.0794(2) 0.0588(13) Uani 1 1 d U A .
C31 C 0.4082(3) -0.2082(6) 0.2362(4) 0.0531(18) Uani 1 1 d U A .
C32 C 0.4382(3) -0.2978(8) 0.2512(5) 0.078(3) Uani 1 1 d U . .
H32 H 0.4301 -0.3364 0.2092 0.094 Uiso 1 1 calc R A .
C33 C 0.4815(4) -0.3313(9) 0.3310(6) 0.096(3) Uani 1 1 d U A .
H33 H 0.5020 -0.3939 0.3431 0.115 Uiso 1 1 calc R . .
C34 C 0.4931(3) -0.2712(8) 0.3899(5) 0.072(2) Uani 1 1 d U . .
H34 H 0.5232 -0.2921 0.4433 0.087 Uiso 1 1 calc R A .
C35 C 0.4636(3) -0.1839(7) 0.3753(4) 0.066(2) Uani 1 1 d U A .
H35 H 0.4715 -0.1456 0.4174 0.080 Uiso 1 1 calc R . .
C36 C 0.42219(14) -0.1516(3) 0.29935(16) 0.0533(17) Uani 1 1 d U . .
H36 H 0.4022 -0.0889 0.2889 0.064 Uiso 1 1 calc R A .
C41 C 0.36659(14) -0.0180(3) 0.13547(16) 0.046(4) Uani 0.50 1 d PRU A 1
C42 C 0.33863(14) 0.0606(3) 0.14169(16) 0.072(6) Uani 0.50 1 d PRU A 1
H42 H 0.3067 0.0459 0.1402 0.087 Uiso 0.50 1 calc PR B 1
C43 C 0.35732(14) 0.1608(3) 0.15014(16) 0.058(5) Uani 0.50 1 d PRU A 1
H43 H 0.3382 0.2145 0.1544 0.070 Uiso 0.50 1 calc PR C 1
C44 C 0.40397(14) 0.1823(3) 0.15236(16) 0.061(5) Uani 0.50 1 d PRU A 1
H44 H 0.4167 0.2507 0.1581 0.074 Uiso 0.50 1 calc PR D 1
C45 C 0.43194(14) 0.1036(3) 0.14613(16) 0.072(7) Uani 0.50 1 d PRU A 1
H45 H 0.4638 0.1183 0.1476 0.087 Uiso 0.50 1 calc PR E 1
C46 C 0.41325(14) 0.0035(3) 0.13769(16) 0.066(5) Uani 0.50 1 d PRU A 1
H46 H 0.4324 -0.0503 0.1334 0.079 Uiso 0.50 1 calc PR F 1
C41' C 0.38001(14) -0.0494(3) 0.14590(16) 0.040(4) Uani 0.50 1 d PRU A 2
C42' C 0.35176(14) 0.0394(3) 0.13966(16) 0.046(4) Uani 0.50 1 d PRU A 2
H42' H 0.3166 0.0355 0.1323 0.055 Uiso 0.50 1 calc PR G 2
C43' C 0.37488(14) 0.1340(3) 0.14420(16) 0.058(5) Uani 0.50 1 d PRU A 2
H43' H 0.3556 0.1947 0.1399 0.069 Uiso 0.50 1 calc PR H 2
C44' C 0.42626(14) 0.1397(3) 0.15497(16) 0.062(6) Uani 0.50 1 d PRU A 2
H44' H 0.4421 0.2044 0.1581 0.075 Uiso 0.50 1 calc PR I 2
C45' C 0.45451(14) 0.0509(3) 0.16121(16) 0.065(5) Uani 0.50 1 d PRU A 2
H45' H 0.4896 0.0549 0.1686 0.077 Uiso 0.50 1 calc PR J 2
C46' C 0.43138(14) -0.0437(3) 0.15667(16) 0.056(5) Uani 0.50 1 d PRU A 2
H46' H 0.4507 -0.1044 0.1609 0.067 Uiso 0.50 1 calc PR K 2
C5 C 0.19100(14) -0.3960(3) 0.08478(16) 0.0407(14) Uani 1 1 d RU . .
H5A H 0.2031 -0.4437 0.0634 0.049 Uiso 1 1 calc R . .
H5B H 0.2157 -0.4105 0.1419 0.049 Uiso 1 1 calc R . .
C6 C 0.1268(3) -0.4150(5) 0.0439(4) 0.0455(15) Uani 1 1 d U . .
H6A H 0.1014 -0.3904 -0.0114 0.055 Uiso 1 1 calc R . .
H6B H 0.1162 -0.3761 0.0711 0.055 Uiso 1 1 calc R . .
C7 C 0.1148(4) -0.5279(5) 0.0440(5) 0.065(2) Uani 1 1 d U . .
H7A H 0.0728 -0.5377 0.0171 0.098 Uiso 1 1 calc R . .
H7B H 0.1393 -0.5522 0.0987 0.098 Uiso 1 1 calc R . .
H7C H 0.1245 -0.5665 0.0163 0.098 Uiso 1 1 calc R . .
H1N H 0.1831 -0.2722 0.0233 0.040 Uiso 1 1 d . . .
O51 O 0.4473(9) -0.5354(18) 0.1588(12) 0.102(6) Uani 0.40 1 d PU L 1
C52 C 0.5066(12) -0.597(2) 0.2140(16) 0.086(8) Uani 0.40 1 d PU L 1
H52A H 0.4987 -0.6697 0.1990 0.500 Uiso 0.40 1 calc PR L 1
H52B H 0.5344 -0.5712 0.2075 0.500 Uiso 0.40 1 calc PR L 1
C53 C 0.534(2) -0.585(2) 0.298(2) 0.112(12) Uani 0.40 1 d PU L 1
H53A H 0.5714 -0.6233 0.3323 0.500 Uiso 0.40 1 calc PR L 1
H53B H 0.5068 -0.6127 0.3047 0.500 Uiso 0.40 1 calc PR L 1
H53C H 0.5415 -0.5132 0.3128 0.500 Uiso 0.40 1 calc PR L 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0391(5) 0.0566(6) 0.0391(5) -0.0156(4) 0.0252(4) -0.0054(4)
Cl1 0.0453(10) 0.0846(14) 0.0509(10) -0.0215(9) 0.0242(9) 0.0112(9)
Cl2 0.0402(8) 0.0361(9) 0.0464(9) -0.0085(6) 0.0235(7) -0.0026(6)
Cl3 0.0614(11) 0.0594(11) 0.0414(9) -0.0003(7) 0.0330(8) 0.0099(8)
P1 0.0488(10) 0.0386(9) 0.0293(8) -0.0058(6) 0.0231(8) 0.0061(7)
C11 0.046(4) 0.053(4) 0.037(3) -0.010(3) 0.028(3) 0.001(3)
C12 0.052(5) 0.091(6) 0.057(5) 0.012(4) 0.031(4) 0.020(4)
C13 0.058(6) 0.109(8) 0.080(6) 0.026(6) 0.038(5) 0.016(5)
C14 0.030(4) 0.156(10) 0.049(4) -0.015(5) 0.022(4) -0.008(5)
C15 0.063(5) 0.102(7) 0.072(5) -0.037(5) 0.053(5) -0.030(5)
C16 0.041(4) 0.085(6) 0.050(4) -0.013(4) 0.032(3) -0.002(4)
C21 0.049(4) 0.033(3) 0.034(3) -0.006(3) 0.028(3) -0.011(3)
C22 0.056(4) 0.053(4) 0.042(4) -0.011(3) 0.036(3) -0.008(3)
C23 0.074(5) 0.073(5) 0.058(5) -0.031(4) 0.055(4) -0.031(4)
C24 0.085(5) 0.058(5) 0.041(4) -0.010(3) 0.043(4) -0.027(4)
C25 0.076(5) 0.068(5) 0.037(4) 0.001(3) 0.035(4) -0.010(4)
C26 0.066(4) 0.044(4) 0.040(4) -0.005(3) 0.033(4) -0.001(3)
C1 0.033(3) 0.026(3) 0.027(3) 0.003(2) 0.017(2) 0.000(2)
C2 0.039(3) 0.032(3) 0.032(3) -0.005(2) 0.024(3) 0.000(2)
N1 0.037(3) 0.036(3) 0.031(2) -0.004(2) 0.023(2) -0.001(2)
C3 0.035(3) 0.049(4) 0.037(3) -0.004(3) 0.025(3) 0.000(3)
C4 0.039(3) 0.058(4) 0.031(3) -0.006(3) 0.022(3) -0.003(3)
P2 0.0398(9) 0.0834(14) 0.0299(8) -0.0097(8) 0.0239(8) -0.0113(9)
O1 0.047(3) 0.097(4) 0.037(2) -0.004(2) 0.030(2) 0.003(3)
C31 0.036(4) 0.081(5) 0.043(4) 0.001(3) 0.026(3) -0.009(3)
C32 0.046(4) 0.127(8) 0.050(4) -0.005(5) 0.027(4) 0.011(5)
C33 0.063(6) 0.121(9) 0.086(7) 0.009(6) 0.042(5) 0.028(5)
C34 0.046(4) 0.106(7) 0.047(4) 0.003(5) 0.023(4) -0.007(5)
C35 0.056(5) 0.094(7) 0.042(4) -0.009(4) 0.029(4) -0.023(4)
C36 0.054(4) 0.066(5) 0.038(4) -0.006(3) 0.029(3) -0.016(4)
C41 0.034(8) 0.061(11) 0.024(8) 0.020(8) 0.011(6) -0.002(9)
C42 0.045(9) 0.079(14) 0.080(14) 0.028(10) 0.036(10) 0.026(10)
C43 0.076(11) 0.039(9) 0.077(11) 0.026(8) 0.058(9) 0.014(8)
C44 0.085(12) 0.059(12) 0.051(9) -0.018(8) 0.049(9) -0.031(9)
C45 0.094(16) 0.060(15) 0.097(15) -0.049(11) 0.077(14) -0.050(12)
C46 0.089(13) 0.076(13) 0.073(11) -0.026(10) 0.071(11) -0.028(11)
C41' 0.040(8) 0.061(9) 0.022(7) 0.000(6) 0.022(6) -0.003(7)
C42' 0.048(9) 0.036(9) 0.054(10) 0.014(8) 0.034(9) 0.000(8)
C43' 0.073(12) 0.060(12) 0.060(9) -0.008(8) 0.053(10) -0.003(9)
C44' 0.099(15) 0.035(11) 0.083(13) -0.026(9) 0.073(12) -0.020(9)
C45' 0.080(12) 0.071(14) 0.067(10) -0.026(9) 0.058(10) -0.031(10)
C46' 0.060(10) 0.055(10) 0.047(8) -0.018(7) 0.033(8) -0.024(8)
C5 0.048(4) 0.028(3) 0.043(3) -0.003(3) 0.029(3) 0.000(3)
C6 0.048(4) 0.038(4) 0.045(4) -0.008(3) 0.029(3) -0.006(3)
C7 0.066(5) 0.041(4) 0.070(5) -0.014(4) 0.037(4) -0.014(4)
O51 0.086(13) 0.135(19) 0.107(15) -0.042(12) 0.073(12) -0.038(12)
C52 0.076(16) 0.11(2) 0.093(18) -0.004(14) 0.066(16) -0.008(15)
C53 0.15(3) 0.055(17) 0.14(3) 0.002(16) 0.11(3) 0.002(18)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Cl1 2.2141(19) . y
Co1 Cl3 2.2534(18) . y
Co1 Cl2 2.2574(17) . y
Co1 P1 2.516(2) . y
Co1 N1 4.928(5) . y
P1 C11 1.792(7) . ?
P1 C1 1.816(5) . ?
P1 C21 1.828(5) . ?
C11 C12 1.377(9) . ?
C11 C16 1.388(10) . ?
C12 C13 1.359(12) . ?
C13 C14 1.382(13) . ?
C14 C15 1.400(12) . ?
C15 C16 1.376(10) . ?
C21 C26 1.377(9) . ?
C21 C22 1.394(8) . ?
C22 C23 1.386(9) . ?
C23 C24 1.378(11) . ?
C24 C25 1.359(10) . ?
C25 C26 1.380(8) . ?
C1 C2 1.531(7) . ?
C2 N1 1.489(7) . ?
N1 C3 1.491(7) . ?
N1 C5 1.519(6) . ?
C3 C4 1.508(8) . ?
C4 P2 1.813(6) . ?
P2 O1 1.495(5) . ?
P2 C41' 1.665(4) . ?
P2 C31 1.779(7) . ?
P2 C41 1.978(4) . ?
C31 C32 1.378(11) . ?
C31 C36 1.396(8) . ?
C32 C33 1.423(12) . ?
C33 C34 1.373(12) . ?
C34 C35 1.348(12) . ?
C35 C36 1.357(8) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C41' C42' 1.3900 . ?
C41' C46' 1.3900 . ?
C42' C43' 1.3900 . ?
C43' C44' 1.3900 . ?
C44' C45' 1.3900 . ?
C45' C46' 1.3900 . ?
C5 C6 1.509(7) . ?
C6 C7 1.523(9) . ?
O51 C52 1.56(4) . ?
C52 C53 1.49(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
Cl1 Co1 Cl3 114.43(8) . . y
Cl1 Co1 Cl2 116.72(7) . . y
Cl3 Co1 Cl2 108.50(7) . . y
Cl1 Co1 P1 106.85(8) . . y
Cl3 Co1 P1 113.06(6) . . y
Cl2 Co1 P1 95.89(6) . . y
Cl1 Co1 N1 157.48(8) . . y
Cl3 Co1 N1 66.85(7) . . y
Cl2 Co1 N1 81.95(7) . . y
P1 Co1 N1 56.11(6) . . y
C11 P1 C1 104.8(3) . . ?
C11 P1 C21 102.0(3) . . ?
C1 P1 C21 106.6(3) . . ?
C11 P1 Co1 122.8(2) . . ?
C1 P1 Co1 104.98(18) . . ?
C21 P1 Co1 114.41(19) . . ?
C12 C11 C16 118.6(7) . . ?
C12 C11 P1 119.5(6) . . ?
C16 C11 P1 121.8(5) . . ?
C13 C12 C11 120.5(9) . . ?
C12 C13 C14 121.4(9) . . ?
C13 C14 C15 118.9(7) . . ?
C16 C15 C14 118.8(8) . . ?
C15 C16 C11 121.6(8) . . ?
C26 C21 C22 119.5(6) . . ?
C26 C21 P1 123.7(5) . . ?
C22 C21 P1 116.7(5) . . ?
C23 C22 C21 120.1(7) . . ?
C24 C23 C22 119.4(7) . . ?
C25 C24 C23 120.2(6) . . ?
C24 C25 C26 121.2(7) . . ?
C21 C26 C25 119.4(6) . . ?
C2 C1 P1 107.6(3) . . ?
N1 C2 C1 114.2(4) . . ?
C2 N1 C3 114.1(4) . . ?
C2 N1 C5 114.2(4) . . ?
C3 N1 C5 110.0(4) . . ?
C2 N1 Co1 25.9(3) . . ?
C3 N1 Co1 90.8(3) . . ?
C5 N1 Co1 136.9(2) . . ?
N1 C3 C4 113.6(5) . . ?
C3 C4 P2 110.1(4) . . ?
O1 P2 C41' 112.2(2) . . ?
O1 P2 C31 112.9(3) . . ?
C41' P2 C31 99.4(3) . . ?
O1 P2 C4 110.8(3) . . ?
C41' P2 C4 113.8(3) . . ?
C31 P2 C4 107.1(3) . . ?
O1 P2 C41 116.2(2) . . ?
C41' P2 C41 12.8 . . ?
C31 P2 C41 107.3(3) . . ?
C4 P2 C41 101.5(2) . . ?
C32 C31 C36 119.4(6) . . ?
C32 C31 P2 119.1(5) . . ?
C36 C31 P2 121.6(5) . . ?
C31 C32 C33 118.7(8) . . ?
C34 C33 C32 118.5(9) . . ?
C35 C34 C33 122.8(8) . . ?
C34 C35 C36 118.8(7) . . ?
C35 C36 C31 121.7(6) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 P2 126.18(11) . . ?
C46 C41 P2 113.36(11) . . ?
C43 C42 C41 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C41 120.0 . . ?
C42' C41' C46' 120.0 . . ?
C42' C41' P2 123.36(14) . . ?
C46' C41' P2 116.57(14) . . ?
C43' C42' C41' 120.0 . . ?
C44' C43' C42' 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C44' C45' C46' 120.0 . . ?
C45' C46' C41' 120.0 . . ?
C6 C5 N1 113.0(4) . . ?
C5 C6 C7 111.5(5) . . ?
C53 C52 O51 110(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Co1 P1 C11 65.1(2) . . . . ?
Cl3 Co1 P1 C11 -61.7(2) . . . . ?
Cl2 Co1 P1 C11 -174.7(2) . . . . ?
N1 Co1 P1 C11 -98.5(2) . . . . ?
Cl1 Co1 P1 C1 -175.80(18) . . . . ?
Cl3 Co1 P1 C1 57.44(19) . . . . ?
Cl2 Co1 P1 C1 -55.55(18) . . . . ?
N1 Co1 P1 C1 20.62(18) . . . . ?
Cl1 Co1 P1 C21 -59.3(2) . . . . ?
Cl3 Co1 P1 C21 173.9(2) . . . . ?
Cl2 Co1 P1 C21 60.9(2) . . . . ?
N1 Co1 P1 C21 137.1(2) . . . . ?
C1 P1 C11 C12 -141.8(5) . . . . ?
C21 P1 C11 C12 107.2(6) . . . . ?
Co1 P1 C11 C12 -22.6(6) . . . . ?
C1 P1 C11 C16 42.5(5) . . . . ?
C21 P1 C11 C16 -68.5(5) . . . . ?
Co1 P1 C11 C16 161.7(4) . . . . ?
C16 C11 C12 C13 -1.7(11) . . . . ?
P1 C11 C12 C13 -177.5(6) . . . . ?
C11 C12 C13 C14 -0.9(13) . . . . ?
C12 C13 C14 C15 2.2(13) . . . . ?
C13 C14 C15 C16 -0.8(11) . . . . ?
C14 C15 C16 C11 -1.8(10) . . . . ?
C12 C11 C16 C15 3.1(9) . . . . ?
P1 C11 C16 C15 178.8(5) . . . . ?
C11 P1 C21 C26 117.5(6) . . . . ?
C1 P1 C21 C26 7.9(6) . . . . ?
Co1 P1 C21 C26 -107.6(5) . . . . ?
C11 P1 C21 C22 -60.8(5) . . . . ?
C1 P1 C21 C22 -170.4(5) . . . . ?
Co1 P1 C21 C22 74.0(5) . . . . ?
C26 C21 C22 C23 -2.0(9) . . . . ?
P1 C21 C22 C23 176.4(5) . . . . ?
C21 C22 C23 C24 0.7(10) . . . . ?
C22 C23 C24 C25 1.2(10) . . . . ?
C23 C24 C25 C26 -1.8(11) . . . . ?
C22 C21 C26 C25 1.4(9) . . . . ?
P1 C21 C26 C25 -176.9(5) . . . . ?
C24 C25 C26 C21 0.5(11) . . . . ?
C11 P1 C1 C2 68.6(4) . . . . ?
C21 P1 C1 C2 176.2(4) . . . . ?
Co1 P1 C1 C2 -62.0(4) . . . . ?
P1 C1 C2 N1 180.0(4) . . . . ?
C1 C2 N1 C3 -63.0(6) . . . . ?
C1 C2 N1 C5 64.7(5) . . . . ?
C1 C2 N1 Co1 -90.5(6) . . . . ?
Cl1 Co1 N1 C2 -10.3(6) . . . . ?
Cl3 Co1 N1 C2 -108.5(5) . . . . ?
Cl2 Co1 N1 C2 137.3(5) . . . . ?
P1 Co1 N1 C2 34.6(5) . . . . ?
Cl1 Co1 N1 C3 -165.4(3) . . . . ?
Cl3 Co1 N1 C3 96.4(3) . . . . ?
Cl2 Co1 N1 C3 -17.8(3) . . . . ?
P1 Co1 N1 C3 -120.5(3) . . . . ?
Cl1 Co1 N1 C5 -44.4(5) . . . . ?
Cl3 Co1 N1 C5 -142.6(4) . . . . ?
Cl2 Co1 N1 C5 103.3(3) . . . . ?
P1 Co1 N1 C5 0.6(3) . . . . ?
C2 N1 C3 C4 -48.1(6) . . . . ?
C5 N1 C3 C4 -177.9(4) . . . . ?
Co1 N1 C3 C4 -36.5(4) . . . . ?
N1 C3 C4 P2 -160.5(4) . . . . ?
C3 C4 P2 O1 60.7(5) . . . . ?
C3 C4 P2 C41' -171.7(3) . . . . ?
C3 C4 P2 C31 -62.9(5) . . . . ?
C3 C4 P2 C41 -175.3(4) . . . . ?
O1 P2 C31 C32 -5.8(7) . . . . ?
C41' P2 C31 C32 -124.9(6) . . . . ?
C4 P2 C31 C32 116.5(6) . . . . ?
C41 P2 C31 C32 -135.2(6) . . . . ?
O1 P2 C31 C36 172.5(4) . . . . ?
C41' P2 C31 C36 53.4(5) . . . . ?
C4 P2 C31 C36 -65.2(5) . . . . ?
C41 P2 C31 C36 43.1(5) . . . . ?
C36 C31 C32 C33 1.8(11) . . . . ?
P2 C31 C32 C33 -179.8(7) . . . . ?
C31 C32 C33 C34 -2.2(13) . . . . ?
C32 C33 C34 C35 2.7(14) . . . . ?
C33 C34 C35 C36 -2.6(12) . . . . ?
C34 C35 C36 C31 2.2(9) . . . . ?
C32 C31 C36 C35 -1.9(9) . . . . ?
P2 C31 C36 C35 179.8(5) . . . . ?
O1 P2 C41 C42 139.1(2) . . . . ?
C41' P2 C41 C42 -146.26(6) . . . . ?
C31 P2 C41 C42 -93.4(2) . . . . ?
C4 P2 C41 C42 18.8(2) . . . . ?
O1 P2 C41 C46 -48.7(2) . . . . ?
C41' P2 C41 C46 25.94(12) . . . . ?
C31 P2 C41 C46 78.8(2) . . . . ?
C4 P2 C41 C46 -168.98(19) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
P2 C41 C42 C43 171.73(12) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
P2 C41 C46 C45 -172.73(10) . . . . ?
O1 P2 C41' C42' 129.5(2) . . . . ?
C31 P2 C41' C42' -110.9(2) . . . . ?
C4 P2 C41' C42' 2.6(2) . . . . ?
C41 P2 C41' C42' 18.6 . . . . ?
O1 P2 C41' C46' -47.5(2) . . . . ?
C31 P2 C41' C46' 72.1(2) . . . . ?
C4 P2 C41' C46' -174.3(2) . . . . ?
C41 P2 C41' C46' -158.34(11) . . . . ?
C46' C41' C42' C43' 0.0 . . . . ?
P2 C41' C42' C43' -176.89(13) . . . . ?
C41' C42' C43' C44' 0.0 . . . . ?
C42' C43' C44' C45' 0.0 . . . . ?
C43' C44' C45' C46' 0.0 . . . . ?
C44' C45' C46' C41' 0.0 . . . . ?
C42' C41' C46' C45' 0.0 . . . . ?
P2 C41' C46' C45' 177.10(12) . . . . ?
C2 N1 C5 C6 48.9(5) . . . . ?
C3 N1 C5 C6 178.6(4) . . . . ?
Co1 N1 C5 C6 64.4(4) . . . . ?
N1 C5 C6 C7 170.9(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O1 0.90 1.80 2.693(6) 167.4 7_545

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.117