#------------------------------------------------------------------------------ #$Date: 2015-01-23 12:30:19 +0000 (Fri, 23 Jan 2015) $ #$Revision: 130086 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007073.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2007073 loop_ _publ_author_name 'K. R. Justin Thomas' _publ_section_title ; A Novel Cyclotriphosphazene Complex with a Short Transannular P···P Contact ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 331 _journal_page_last 333 _journal_paper_doi 10.1107/S0108270197015114 _journal_volume 54 _journal_year 1998 _chemical_formula_iupac '[Co Cl2 (C28 H48 N13 P3)]' _chemical_formula_structural ; Co Cl~2~ N~3~P~3~(C~5~N~2~H~7~)~4~(C~4~H~10~)~2~ ; _chemical_formula_sum 'C28 H48 Cl2 Co N13 P3' _chemical_formula_weight 789.53 _chemical_name_common ; 2,2-di-t-butylamino-4,4,6,6-tetrakis(3,5-dimethylpyrazol-1-yl)- cycltriphosphazene cobalt(II)chloride ; _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 106.51(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.503(5) _cell_length_b 17.843(5) _cell_length_c 19.132(9) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 18.0 _cell_measurement_theta_min 11.0 _cell_volume 3765(3) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'HELENA (Spek, 1990b)' _computing_molecular_graphics 'PLATON (Spek, 1990a)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w-2\q _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 0.0176 _diffrn_reflns_av_sigmaI/netI 0.0225 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 7210 _diffrn_reflns_theta_max 24.99 _diffrn_reflns_theta_min 2.17 _diffrn_standards_decay_% 0.8 _diffrn_standards_interval_count 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.765 _exptl_absorpt_correction_type none _exptl_crystal_colour Blue _exptl_crystal_density_diffrn 1.393 _exptl_crystal_density_meas ? _exptl_crystal_description Prism _exptl_crystal_F_000 1652 _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.24 _refine_diff_density_max 0.286 _refine_diff_density_min -0.288 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.088 _refine_ls_goodness_of_fit_obs 1.057 _refine_ls_matrix_type full _refine_ls_number_parameters 589 _refine_ls_number_reflns 6605 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.095 _refine_ls_restrained_S_obs 1.057 _refine_ls_R_factor_all 0.0472 _refine_ls_R_factor_obs .0327 _refine_ls_shift/esd_max -0.004 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0394P)^2^+2.5753P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.0893 _refine_ls_wR_factor_obs .0770 _reflns_number_observed 5393 _reflns_number_total 6609 _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file de1067.cif _[local]_cod_data_source_block butco _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'None' changed to 'none' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 3765.(3) _cod_database_code 2007073 _cod_database_fobs_code 2007073 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co .0309(2) .0352(2) .0332(2) .00537(14) .00647(13) .00245(14) Cl1 .0443(4) .0912(6) .0730(5) .0024(4) .0278(4) .0092(5) Cl2 .0671(5) .0605(5) .0372(3) .0052(4) .0166(3) .0053(3) P1 .0274(3) .0218(3) .0275(3) .0004(2) .0067(2) -.0001(2) P2 .0301(3) .0232(3) .0293(3) .0011(2) .0111(2) -.0012(2) P3 .0284(3) .0258(3) .0270(3) -.0001(2) .0104(2) .0009(2) N1 .0305(10) .0244(10) .0301(10) .0016(8) .0110(8) -.0022(8) N2 .0275(9) .0235(9) .0324(10) .0017(8) .0089(8) -.0004(8) N3 .0332(10) .0264(10) .0346(10) -.0023(8) .0154(8) -.0052(8) N4 .0299(10) .0268(10) .0347(11) -.0004(8) .0030(8) -.0028(8) N5 .0352(11) .0355(11) .0387(11) .0002(9) -.0020(9) .0012(9) N6 .0312(10) .0284(10) .0314(10) .0019(8) .0087(8) .0048(8) N7 .0338(11) .0326(11) .0359(11) .0046(9) .0048(9) .0046(9) N8 .0399(11) .0242(10) .0373(11) .0057(8) .0120(9) .0001(8) N9 .0400(12) .0366(12) .0361(11) .0111(9) .0098(9) .0025(9) N10 .0324(10) .0329(11) .0300(10) -.0013(8) .0105(8) -.0038(8) N11 .0378(11) .0418(12) .0344(11) -.0024(9) .0080(9) -.0035(9) N12 .0329(11) .0298(11) .0390(11) -.0026(9) .0058(9) .0043(9) N13 .0335(11) .0348(11) .0367(11) .0035(9) .0175(9) .0066(9) C1 .0418(15) .0413(15) .0434(15) -.0060(12) -.0018(12) -.0021(12) C2 .050(2) .0344(15) .0426(15) -.0097(12) .0047(12) -.0077(12) C3 .0415(14) .0280(12) .0384(13) -.0035(10) .0093(11) -.0044(10) C4 .061(2) .066(2) .088(3) .000(2) -.031(2) -.012(2) C5 .054(2) .034(2) .071(2) .0074(14) .003(2) -.016(2) C6 .051(2) .0336(13) .0344(13) .0043(12) .0035(11) .0051(11) C7 .064(2) .044(2) .047(2) .0033(14) .0231(14) .0156(13) C8 .0459(15) .0375(14) .0479(15) -.0007(12) .0216(12) .0076(12) C9 .066(2) .058(2) .054(2) .019(2) .000(2) .016(2) C10 .057(2) .063(2) .102(3) .013(2) .047(2) .033(2) C11 .055(2) .0381(15) .0431(15) .0191(13) .0134(13) .0039(12) C12 .073(2) .0308(15) .059(2) .0158(14) .017(2) .0014(13) C13 .057(2) .0269(13) .052(2) .0036(12) .0209(13) -.0045(11) C14 .063(2) .061(2) .068(2) .030(2) .002(2) .005(2) C15 .068(2) .029(2) .090(3) -.0019(15) .011(2) -.010(2) C16 .055(2) .0360(14) .0305(13) .0025(12) .0112(11) -.0015(11) C17 .057(2) .0398(15) .0362(14) .0024(12) .0230(12) -.0029(11) C18 .0416(13) .0292(12) .0380(13) .0023(10) .0202(11) -.0007(10) C19 .071(2) .065(2) .036(2) -.003(2) .000(2) -.007(2) C20 .043(2) .058(2) .055(2) -.0071(14) .0255(14) -.014(2) C21 .0311(12) .0440(14) .0355(13) -.0032(11) .0055(10) .0033(11) C22 .055(2) .043(2) .066(2) -.012(2) -.001(2) -.002(2) C23 .057(2) .093(3) .038(2) -.013(2) .0125(15) -.004(2) C24 .038(2) .061(2) .058(2) .0070(14) .0053(14) .005(2) C25 .050(2) .0386(14) .0420(14) .0043(12) .0208(12) .0133(11) C26 .074(2) .070(2) .054(2) .010(2) .037(2) .025(2) C27 .054(2) .091(3) .061(2) .021(2) .019(2) .038(2) C28 .104(3) .038(2) .086(3) -.004(2) .039(3) .011(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Co .55847(3) .24331(2) .15788(2) .03365(10) Uani d . 1 . Co Cl1 .74390(7) .25704(5) .13860(5) .0672(2) Uani d . 1 . Cl Cl2 .55497(7) .20713(4) .27207(4) .0546(2) Uani d . 1 . Cl P1 .31744(5) .33633(3) .08323(3) .02579(13) Uani d . 1 . P P2 .31038(5) .19385(3) .03479(3) .02695(14) Uani d . 1 . P P3 .11508(5) .25225(3) .07882(3) .02656(13) Uani d . 1 . P N1 .2077(2) .32099(10) .11287(10) .0278(4) Uani d . 1 . N N2 .3940(2) .26541(10) .06815(10) .0277(4) Uani d . 1 . N N3 .1836(2) .18722(10) .04704(10) .0302(4) Uani d . 1 . N N4 .4234(2) .38947(11) .14126(10) .0317(4) Uani d . 1 . N N5 .5331(2) .35761(12) .17839(11) .0391(5) Uani d . 1 . N N6 .2764(2) .39089(11) .00747(10) .0304(4) Uani d . 1 . N N7 .1606(2) .42195(11) -.01282(11) .0351(5) Uani d . 1 . N N8 .4029(2) .12083(11) .07107(11) .0336(4) Uani d . 1 . N N9 .5180(2) .13432(12) .11607(11) .0378(5) Uani d . 1 . N N10 .2971(2) .18335(11) -.05511(10) .0314(4) Uani d . 1 . N N11 .1842(2) .16411(12) -.10143(11) .0385(5) Uani d . 1 . N N12 .0042(2) .29460(12) .02083(11) .0348(5) Uani d . 1 . N N13 .0563(2) .21346(12) .13732(11) .0335(5) Uani d . 1 . N C1 .5936(2) .4102(2) .22209(14) .0450(6) Uani d . 1 . C C2 .5249(3) .4762(2) .21472(15) .0440(6) Uani d . 1 . C C3 .4180(2) .46261(13) .16369(13) .0364(5) Uani d . 1 . C C4 .7181(3) .3955(2) .2721(2) .0821(12) Uani d . 1 . C H4A .7419(3) .3451(2) .2650(2) .16(2) Uiso calc R 1 . H H4B .7172(3) .4018(2) .3218(2) .21(3) Uiso calc R 1 . H H4C .7747(3) .4300(2) .2615(2) .19(3) Uiso calc R 1 . H C5 .3118(3) .5117(2) .1333(2) .0562(8) Uani d . 1 . C C6 .1594(2) .46865(14) -.06649(14) .0413(6) Uani d . 1 . C C7 .2717(3) .4688(2) -.0813(2) .0500(7) Uani d . 1 . C C8 .3452(2) .42014(15) -.03473(15) .0420(6) Uani d . 1 . C C9 .0482(3) .5121(2) -.1025(2) .0626(9) Uani d . 1 . C H9A -.0145(3) .5000(2) -.0803(2) .16(2) Uiso calc R 1 . H H9B .0215(3) .4996(2) -.1534(2) .102(14) Uiso calc R 1 . H H9C .0657(3) .5647(2) -.0971(2) .105(15) Uiso calc R 1 . H C10 .4743(3) .3986(2) -.0265(2) .0690(10) Uani d . 1 . C H10A .5000(3) .3624(2) .0119(2) .145(19) Uiso calc R 1 . H H10B .5249(3) .4423(2) -.0148(2) .23(3) Uiso calc R 1 . H H10C .4807(3) .3774(2) -.0714(2) .21(3) Uiso calc R 1 . H C11 .5698(3) .0677(2) .13119(15) .0456(7) Uani d . 1 . C C12 .4895(3) .0117(2) .0969(2) .0545(8) Uani d . 1 . C C13 .3846(3) .04526(14) .0589(2) .0442(6) Uani d . 1 . C C14 .6967(4) .0611(2) .1788(2) .0676(10) Uani d . 1 . C C15 .2692(4) .0135(2) .0119(2) .0644(10) Uani d . 1 . C C16 .2041(3) .15156(14) -.16495(13) .0406(6) Uani d . 1 . C C17 .3268(3) .1623(2) -.16126(14) .0424(6) Uani d . 1 . C C18 .3853(2) .18116(13) -.09137(13) .0344(5) Uani d . 1 . C C19 .1022(4) .1272(2) -.2286(2) .0606(9) Uani d . 1 . C C20 .5161(3) .1943(2) -.0559(2) .0495(7) Uani d . 1 . C C21 -.1018(2) .26819(15) -.03843(13) .0377(6) Uani d . 1 . C C22 -.1321(3) .1873(2) -.0263(2) .0584(8) Uani d . 1 . C C23 -.0728(3) .2774(3) -.1107(2) .0628(9) Uani d . 1 . C C24 -.2074(3) .3185(2) -.0366(2) .0542(8) Uani d . 1 . C C25 .0974(2) .14901(15) .18744(14) .0418(6) Uani d . 1 . C C26 .0421(4) .1600(2) .2502(2) .0621(9) Uani d . 1 . C C27 .2342(3) .1484(3) .2180(2) .0683(11) Uani d . 1 . C C28 .0503(5) .0769(2) .1469(3) .0738(11) Uani d . 1 . C H2 .547(3) .5219(18) .2381(15) .054(8) Uiso d . 1 . H H5A .328(3) .5594(19) .1555(17) .059(9) Uiso d . 1 . H H5B .247(3) .4929(19) .1426(17) .059(10) Uiso d . 1 . H H5C .290(4) .518(3) .071(3) .119(15) Uiso d . 1 . H H7 .297(3) .497(2) -.1111(18) .072(11) Uiso d . 1 . H H12N .030(2) .3368(16) .0116(14) .040(8) Uiso d . 1 . H H12 .505(3) -.037(2) .0999(18) .075(11) Uiso d . 1 . H H13N -.012(3) .2287(18) .1336(17) .056(9) Uiso d . 1 . H H14A .710(4) .093(3) .220(3) .121(17) Uiso d . 1 . H H14B .707(4) .017(3) .200(3) .115(17) Uiso d . 1 . H H14C .752(4) .068(3) .154(3) .121(19) Uiso d . 1 . H H15A .274(4) -.037(3) .008(2) .107(15) Uiso d . 1 . H H15B .245(5) .039(3) -.038(3) .15(2) Uiso d . 1 . H H15C .199(5) .031(3) .018(3) .14(2) Uiso d . 1 . H H17 .364(3) .1588(18) -.1994(17) .062(9) Uiso d . 1 . H H19A .108(4) .140(3) -.275(3) .127(18) Uiso d . 1 . H H19B .100(4) .079(3) -.227(3) .125(19) Uiso d . 1 . H H19C .030(4) .149(3) -.230(2) .104(16) Uiso d . 1 . H H20A .537(3) .232(2) -.024(2) .081(12) Uiso d . 1 . H H20B .559(4) .150(2) -.026(2) .091(13) Uiso d . 1 . H H20C .559(4) .198(2) -.089(2) .097(14) Uiso d . 1 . H H22A -.196(3) .1716(17) -.0693(17) .058(9) Uiso d . 1 . H H22B -.069(3) .1581(18) -.0308(16) .052(9) Uiso d . 1 . H H22C -.152(3) .181(2) .023(2) .079(11) Uiso d . 1 . H H23A -.142(3) .265(2) -.149(2) .080(12) Uiso d . 1 . H H23B -.003(4) .241(2) -.111(2) .091(13) Uiso d . 1 . H H23C -.049(3) .333(2) -.115(2) .085(12) Uiso d . 1 . H H24A -.223(3) .3136(19) .0103(19) .067(10) Uiso d . 1 . H H24B -.274(4) .306(2) -.078(2) .083(11) Uiso d . 1 . H H24C -.179(3) .372(2) -.0399(18) .075(11) Uiso d . 1 . H H26A .066(3) .116(2) .283(2) .086(12) Uiso d . 1 . H H26B .078(4) .203(3) .279(2) .110(17) Uiso d . 1 . H H26C -.041(3) .1676(19) .2308(18) .067(10) Uiso d . 1 . H H27A .267(4) .202(3) .241(3) .130(19) Uiso d . 1 . H H27B .269(3) .128(2) .181(2) .088(13) Uiso d . 1 . H H27C .254(3) .110(2) .256(2) .091(12) Uiso d . 1 . H H28A .080(4) .072(2) .104(2) .101(14) Uiso d . 1 . H H28B .075(3) .038(2) .180(2) .077(11) Uiso d . 1 . H H28C -.040(4) .078(3) .125(3) .114(17) Uiso d . 1 . H 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' 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' H H 0.0000 0.0000 '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_publ_flag N9 Co N5 159.31(8) yes N9 Co N2 79.66(7) yes N5 Co N2 80.69(7) yes N9 Co Cl1 98.86(6) yes N5 Co Cl1 96.40(7) yes N2 Co Cl1 119.44(6) yes N9 Co Cl2 92.30(6) yes N5 Co Cl2 93.11(6) yes N2 Co Cl2 123.44(6) yes Cl1 Co Cl2 117.12(4) yes N1 P1 N2 118.04(10) yes N1 P1 N4 111.73(10) ? N2 P1 N4 103.24(10) ? N1 P1 N6 110.87(10) ? N2 P1 N6 109.29(10) ? N4 P1 N6 102.30(10) yes N1 P1 P2 90.64(7) ? N2 P1 P2 33.37(7) ? N4 P1 P2 134.47(7) ? N6 P1 P2 105.84(7) ? N3 P2 N2 118.80(10) yes N3 P2 N10 109.20(10) ? N2 P2 N10 111.09(10) ? N3 P2 N8 112.80(11) ? N2 P2 N8 102.17(10) ? N10 P2 N8 101.25(10) yes N3 P2 P1 87.57(7) ? N2 P2 P1 33.30(7) ? N10 P2 P1 115.98(7) ? N8 P2 P1 128.84(8) ? N3 P3 N13 107.31(11) ? N3 P3 N12 116.78(11) ? N13 P3 N12 105.71(12) yes N3 P3 N1 110.90(10) yes N13 P3 N1 113.49(11) ? N12 P3 N1 102.72(11) ? P1 N1 P3 119.60(11) yes P1 N2 P2 113.32(11) yes P1 N2 Co 113.15(10) ? P2 N2 Co 116.74(10) ? P2 N3 P3 125.74(12) yes C3 N4 N5 110.1(2) ? C3 N4 P1 130.4(2) ? N5 N4 P1 119.4(2) ? C1 N5 N4 105.9(2) ? C1 N5 Co 136.9(2) ? N4 N5 Co 117.12(14) ? C8 N6 N7 110.4(2) ? C8 N6 P1 130.4(2) ? N7 N6 P1 118.56(15) ? C6 N7 N6 105.4(2) ? C13 N8 N9 110.5(2) ? C13 N8 P2 129.4(2) ? N9 N8 P2 119.9(2) ? C11 N9 N8 105.8(2) ? C11 N9 Co 135.2(2) ? N8 N9 Co 117.90(14) ? C18 N10 N11 111.0(2) ? C18 N10 P2 130.2(2) ? N11 N10 P2 118.2(2) ? C16 N11 N10 104.7(2) ? C21 N12 P3 133.6(2) ? C25 N13 P3 131.2(2) ? N5 C1 C2 110.7(2) ? N5 C1 C4 121.0(3) ? C2 C1 C4 128.3(3) ? C3 C2 C1 106.9(2) ? C2 C3 N4 106.3(2) ? C2 C3 C5 130.8(2) ? N4 C3 C5 122.8(2) ? N7 C6 C7 110.7(2) ? N7 C6 C9 120.4(3) ? C7 C6 C9 128.9(3) ? C8 C7 C6 107.7(2) ? C7 C8 N6 105.8(2) ? C7 C8 C10 130.4(3) ? N6 C8 C10 123.8(2) ? N9 C11 C12 110.1(2) ? N9 C11 C14 120.4(3) ? C12 C11 C14 129.4(3) ? C13 C12 C11 107.8(3) ? C12 C13 N8 105.7(3) ? C12 C13 C15 131.3(3) ? N8 C13 C15 122.9(3) ? N11 C16 C17 111.4(2) ? N11 C16 C19 119.9(3) ? C17 C16 C19 128.6(3) ? C18 C17 C16 107.0(2) ? C17 C18 N10 105.8(2) ? C17 C18 C20 130.1(2) ? N10 C18 C20 124.0(2) ? N12 C21 C22 111.0(2) ? N12 C21 C24 106.5(2) ? C22 C21 C24 109.8(3) ? N12 C21 C23 108.3(2) ? C22 C21 C23 111.1(3) ? C24 C21 C23 109.9(3) ? N13 C25 C27 111.1(2) ? N13 C25 C28 108.9(3) ? C27 C25 C28 111.8(3) ? N13 C25 C26 106.4(2) ? C27 C25 C26 108.5(3) ? C28 C25 C26 110.0(3) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co N9 . 2.104(2) yes Co N5 . 2.113(2) yes Co N2 . 2.199(2) yes Co Cl1 . 2.2788(12) yes Co Cl2 . 2.2893(12) yes P1 N1 . 1.548(2) yes P1 N2 . 1.614(2) yes P1 N4 . 1.688(2) yes P1 N6 . 1.698(2) yes P1 P2 . 2.6992(10) yes P2 N3 . 1.546(2) yes P2 N2 . 1.617(2) yes P2 N10 . 1.693(2) yes P2 N8 . 1.701(2) yes P3 N3 . 1.615(2) yes P3 N13 . 1.618(2) yes P3 N12 . 1.620(2) yes P3 N1 . 1.634(2) yes N4 C3 . 1.381(3) ? N4 N5 . 1.382(3) ? N5 C1 . 1.317(3) ? N6 C8 . 1.383(3) ? N6 N7 . 1.392(3) ? N7 C6 . 1.319(3) ? N8 C13 . 1.374(3) ? N8 N9 . 1.380(3) ? N9 C11 . 1.324(3) ? N10 C18 . 1.383(3) ? N10 N11 . 1.392(3) ? N11 C16 . 1.318(3) ? N12 C21 . 1.486(3) ? N13 C25 . 1.486(3) ? C1 C2 . 1.403(4) ? C1 C4 . 1.502(4) ? C2 C3 . 1.357(4) ? C3 C5 . 1.482(4) ? C6 C7 . 1.399(4) ? C6 C9 . 1.488(4) ? C7 C8 . 1.354(4) ? C8 C10 . 1.498(4) ? C11 C12 . 1.392(4) ? C11 C14 . 1.489(5) ? C12 C13 . 1.357(4) ? C13 C15 . 1.487(5) ? C16 C17 . 1.407(4) ? C16 C19 . 1.495(4) ? C17 C18 . 1.357(4) ? C18 C20 . 1.483(4) ? C21 C22 . 1.517(4) ? C21 C24 . 1.518(4) ? C21 C23 . 1.521(4) ? C25 C27 . 1.515(4) ? C25 C28 . 1.521(5) ? C25 C26 . 1.523(4) ? 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 N1 P1 P2 N3 13.59(10) N2 P1 P2 N3 160.51(15) N4 P1 P2 N3 135.58(13) N6 P1 P2 N3 -98.34(11) N1 P1 P2 N2 -146.91(14) N2 P1 P2 N2 0.0 N4 P1 P2 N2 -24.9(2) N6 P1 P2 N2 101.15(14) N1 P1 P2 N10 123.81(11) N2 P1 P2 N10 -89.28(15) N4 P1 P2 N10 -114.20(13) N6 P1 P2 N10 11.88(10) N1 P1 P2 N8 -104.04(12) N2 P1 P2 N8 42.9(2) N4 P1 P2 N8 17.95(14) N6 P1 P2 N8 144.02(12) N2 P1 N1 P3 -42.6(2) N4 P1 N1 P3 -162.07(11) N6 P1 N1 P3 84.52(14) P2 P1 N1 P3 -22.72(12) N3 P3 N1 P1 27.2(2) N13 P3 N1 P1 148.03(13) N12 P3 N1 P1 -98.35(14) N1 P1 N2 P2 38.2(2) N4 P1 N2 P2 162.01(11) N6 P1 N2 P2 -89.68(13) P2 P1 N2 P2 0.0 N1 P1 N2 Co -97.62(12) N4 P1 N2 Co 26.18(12) N6 P1 N2 Co 134.49(10) P2 P1 N2 Co -135.8(2) N3 P2 N2 P1 -22.4(2) N10 P2 N2 P1 105.55(13) N8 P2 N2 P1 -147.18(12) P1 P2 N2 P1 0.0 N3 P2 N2 Co 111.79(12) N10 P2 N2 Co -120.30(11) N8 P2 N2 Co -13.02(12) P1 P2 N2 Co 134.2(2) N9 Co N2 P1 150.87(12) N5 Co N2 P1 -22.60(11) Cl1 Co N2 P1 -114.73(9) Cl2 Co N2 P1 64.97(12) N9 Co N2 P2 16.63(11) N5 Co N2 P2 -156.83(12) Cl1 Co N2 P2 111.04(10) Cl2 Co N2 P2 -69.27(12) N2 P2 N3 P3 11.0(2) N10 P2 N3 P3 -117.75(15) N8 P2 N3 P3 130.51(15) P1 P2 N3 P3 -1.03(14) N13 P3 N3 P2 -136.4(2) N12 P3 N3 P2 105.2(2) N1 P3 N3 P2 -12.0(2) N1 P1 N4 C3 -64.9(2) N2 P1 N4 C3 167.2(2) N6 P1 N4 C3 53.7(2) P2 P1 N4 C3 -179.0(2) N1 P1 N4 N5 110.1(2) N2 P1 N4 N5 -17.8(2) N6 P1 N4 N5 -131.3(2) P2 P1 N4 N5 -4.0(2) C3 N4 N5 C1 -0.4(3) P1 N4 N5 C1 -176.4(2) C3 N4 N5 Co 176.4(2) P1 N4 N5 Co 0.5(2) N9 Co N5 C1 169.3(3) N2 Co N5 C1 -172.2(3) Cl1 Co N5 C1 -53.3(3) Cl2 Co N5 C1 64.4(3) N9 Co N5 N4 -6.2(3) N2 Co N5 N4 12.2(2) Cl1 Co N5 N4 131.1(2) Cl2 Co N5 N4 -111.2(2) N1 P1 N6 C8 177.4(2) N2 P1 N6 C8 -50.8(2) N4 P1 N6 C8 58.2(2) P2 P1 N6 C8 -85.6(2) N1 P1 N6 N7 7.9(2) N2 P1 N6 N7 139.7(2) N4 P1 N6 N7 -111.4(2) P2 P1 N6 N7 104.8(2) C8 N6 N7 C6 0.4(3) P1 N6 N7 C6 171.9(2) N3 P2 N8 C13 55.8(3) N2 P2 N8 C13 -175.5(2) N10 P2 N8 C13 -60.8(2) P1 P2 N8 C13 162.0(2) N3 P2 N8 N9 -129.2(2) N2 P2 N8 N9 -0.5(2) N10 P2 N8 N9 114.3(2) P1 P2 N8 N9 -22.9(2) C13 N8 N9 C11 0.1(3) P2 N8 N9 C11 -175.8(2) C13 N8 N9 Co -169.5(2) P2 N8 N9 Co 14.5(2) N5 Co N9 C11 -164.2(3) N2 Co N9 C11 177.3(3) Cl1 Co N9 C11 58.8(3) Cl2 Co N9 C11 -59.1(3) N5 Co N9 N8 1.6(3) N2 Co N9 N8 -16.9(2) Cl1 Co N9 N8 -135.4(2) Cl2 Co N9 N8 106.7(2) N3 P2 N10 C18 -176.3(2) N2 P2 N10 C18 50.7(2) N8 P2 N10 C18 -57.2(2) P1 P2 N10 C18 86.8(2) N3 P2 N10 N11 -5.9(2) N2 P2 N10 N11 -138.9(2) N8 P2 N10 N11 113.3(2) P1 P2 N10 N11 -102.8(2) C18 N10 N11 C16 -0.9(3) P2 N10 N11 C16 -173.0(2) N3 P3 N12 C21 46.6(3) N13 P3 N12 C21 -72.6(3) N1 P3 N12 C21 168.2(2) N3 P3 N13 C25 32.1(3) N12 P3 N13 C25 157.4(2) N1 P3 N13 C25 -90.8(2) N4 N5 C1 C2 0.5(3) Co N5 C1 C2 -175.4(2) N4 N5 C1 C4 179.4(3) Co N5 C1 C4 3.5(5) N5 C1 C2 C3 -0.4(3) C4 C1 C2 C3 -179.2(4) C1 C2 C3 N4 0.1(3) C1 C2 C3 C5 -179.2(3) N5 N4 C3 C2 0.2(3) P1 N4 C3 C2 175.6(2) N5 N4 C3 C5 179.5(3) P1 N4 C3 C5 -5.1(4) N6 N7 C6 C7 -0.2(3) N6 N7 C6 C9 179.6(2) N7 C6 C7 C8 0.0(3) C9 C6 C7 C8 -179.8(3) C6 C7 C8 N6 0.3(3) C6 C7 C8 C10 -179.9(3) N7 N6 C8 C7 -0.4(3) P1 N6 C8 C7 -170.6(2) N7 N6 C8 C10 179.8(3) P1 N6 C8 C10 9.5(4) N8 N9 C11 C12 -0.3(3) Co N9 C11 C12 166.7(2) N8 N9 C11 C14 179.6(3) Co N9 C11 C14 -13.4(5) N9 C11 C12 C13 0.4(4) C14 C11 C12 C13 -179.5(4) C11 C12 C13 N8 -0.3(3) C11 C12 C13 C15 179.3(4) N9 N8 C13 C12 0.1(3) P2 N8 C13 C12 175.5(2) N9 N8 C13 C15 -179.5(3) P2 N8 C13 C15 -4.1(4) N10 N11 C16 C17 -0.2(3) N10 N11 C16 C19 178.4(3) N11 C16 C17 C18 1.1(3) C19 C16 C17 C18 -177.2(3) C16 C17 C18 N10 -1.6(3) C16 C17 C18 C20 175.9(3) N11 N10 C18 C17 1.5(3) P2 N10 C18 C17 172.5(2) N11 N10 C18 C20 -176.1(3) P2 N10 C18 C20 -5.2(4) P3 N12 C21 C22 22.1(4) P3 N12 C21 C24 141.6(2) P3 N12 C21 C23 -100.2(3) P3 N13 C25 C27 37.2(4) P3 N13 C25 C28 -86.3(3) P3 N13 C25 C26 155.1(3)