#------------------------------------------------------------------------------ #$Date: 2019-10-08 06:42:39 +0300 (Tue, 08 Oct 2019) $ #$Revision: 219150 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234445.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_7234445 loop_ _publ_author_name 'Rojek, Tomasz' 'Goldeman, Waldemar' '\'Slepokura, Katarzyna' 'Duczmal, Marek' 'Wojciechowska, Agnieszka' 'Matczak-Jon, Ewa' _publ_section_title ; Low pH constructed Co(ii) and Ni(ii) 1D coordination polymers based on C\a-substituted analogues of zoledronic acid: structural characterization, and spectroscopic and magnetic properties ; _journal_issue 54 _journal_name_full 'RSC Advances' _journal_page_first 31497 _journal_paper_doi 10.1039/C9RA05673D _journal_volume 9 _journal_year 2019 _chemical_formula_moiety 'C8 H14 Co N2 O8 P2, (H2 O)' _chemical_formula_sum 'C8 H16 Co N2 O9 P2' _chemical_formula_weight 405.10 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-09-11 deposited with the CCDC. 2019-09-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.45(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 13.666(4) _cell_length_b 8.447(2) _cell_length_c 22.247(5) _cell_measurement_reflns_used 3781 _cell_measurement_temperature 80(2) _cell_measurement_theta_max 28.83 _cell_measurement_theta_min 2.75 _cell_volume 2560.4(11) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_molecular_graphics 'DIAMOND ver. 3.2 (Brandenburg, Putz, 2006)' _computing_publication_material 'PLATON (Spek, 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 80(2) _diffrn_detector_area_resol_mean 10.3456 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.897 _diffrn_measurement_device_type 'Agilent Technologies, Xcalibur R, Ruby' _diffrn_measurement_method 'omega scan' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_unetI/netI 0.0325 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.897 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 9127 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.897 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.889 _diffrn_reflns_theta_min 2.837 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.645 _exptl_absorpt_correction_T_max 0.969 _exptl_absorpt_correction_T_min 0.796 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour pink _exptl_crystal_density_diffrn 2.102 _exptl_crystal_description plate _exptl_crystal_F_000 1656 _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.486 _refine_diff_density_min -0.568 _refine_diff_density_rms 0.086 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 200 _refine_ls_number_reflns 3029 _refine_ls_number_restraints 9 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0419 _refine_ls_R_factor_gt 0.0315 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+4.7875P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0708 _refine_ls_wR_factor_ref 0.0750 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2510 _reflns_number_total 3029 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9ra05673d2.cif _cod_data_source_block tr01022ab _cod_database_code 7234445 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.665 _shelx_estimated_absorpt_t_max 0.968 _shelx_res_file ; tr01022ab.res created by SHELXL-2014/7 TITL tr01022 in C2/c CELL 0.71073 13.666 8.447 22.247 90.00 94.45 90.00 ZERR 8 0.004 0.002 0.005 0.00 0.03 0.00 LATT 7 SYMM -X,Y,1/2-Z SFAC C H N O P Co UNIT 64 128 16 72 16 8 temp -193 size 0.27 0.06 0.02 acta htab EQIV $1 -x+1/2, -y+3/2, -z+1 EQIV $2 -x+1/2, y-1/2, -z+3/2 EQIV $3 x+1/2, y-1/2, z EQIV $4 -x+1/2, -y+1/2, -z+1 EQIV $5 -x+1/2, y+1/2, -z+3/2 EQIV $6 -x, -y+1, -z+1 HTAB O3 O5 HTAB O7 O6_$1 HTAB N2 O5_$2 HTAB C3 O5_$3 HTAB C5 O4 HTAB C5 O1W_$1 HTAB C21 O2W_$4 HTAB C41 O3_$5 HTAB O1W O6_$6 HTAB O1W O2_$6 HTAB O2W O1W HTAB O2W O4_$1 conf bond $h L.S. 10 FMAP 2 PLAN 25 dfix 0.88 0.002 n2 h2n dfix 0.84 0.002 o3 h3 o7 h7 o1w h1w o1w h2w o2w h3w o2w h4w dfix 1.38 0.002 h1w h2w h3w h4w WGHT 0.030500 4.787500 FVAR 0.77376 0.06621 CO1 6 0.180222 0.501267 0.465077 11.00000 0.00546 0.00377 = 0.00566 0.00011 -0.00033 0.00009 P1 5 0.220630 0.332045 0.584848 11.00000 0.00496 0.00401 = 0.00566 0.00027 0.00040 -0.00048 P2 5 0.214236 0.690871 0.587973 11.00000 0.00515 0.00409 = 0.00430 -0.00001 0.00048 0.00088 O1 4 0.281709 0.184987 0.589159 11.00000 0.00690 0.00408 = 0.00792 -0.00039 -0.00071 -0.00002 O2 4 0.144191 0.347191 0.532062 11.00000 0.00600 0.00791 = 0.00731 0.00153 -0.00127 -0.00014 O3 4 0.171876 0.349698 0.646602 11.00000 0.00882 0.00628 = 0.00852 0.00036 0.00225 0.00001 AFIX 3 H3 2 0.157329 0.445801 0.649781 11.00000 -1.50000 AFIX 0 O4 4 0.277497 0.838427 0.596537 11.00000 0.00771 0.00498 = 0.00652 0.00031 -0.00023 0.00011 O5 4 0.154876 0.657375 0.641722 11.00000 0.00678 0.00787 = 0.00596 0.00057 0.00240 0.00029 O6 4 0.150968 0.690700 0.527589 11.00000 0.00681 0.00620 = 0.00499 0.00099 0.00014 0.00167 O7 4 0.321863 0.518425 0.518344 11.00000 0.00785 0.00488 = 0.00446 0.00180 0.00234 -0.00031 AFIX 3 H7 2 0.341425 0.609286 0.509704 11.00000 -1.50000 AFIX 0 N1 3 0.371504 0.481219 0.685030 11.00000 0.00627 0.00789 = 0.00523 0.00006 -0.00001 0.00001 N2 3 0.343113 0.368476 0.769101 11.00000 0.01283 0.01074 = 0.00608 0.00186 -0.00006 -0.00050 AFIX 3 H2N 2 0.339359 0.296435 0.797377 11.00000 -1.20000 AFIX 0 C1 1 0.295910 0.515341 0.580398 11.00000 0.00486 0.00589 = 0.00301 0.00060 0.00047 0.00096 C2 1 0.392973 0.505660 0.621671 11.00000 0.00459 0.00745 = 0.00364 0.00022 -0.00013 -0.00037 C3 1 0.468081 0.386821 0.598546 11.00000 0.00575 0.00863 = 0.00570 0.00041 -0.00026 0.00217 AFIX 23 H3A 2 0.497763 0.315587 0.630264 11.00000 -1.20000 H3B 2 0.442463 0.325842 0.562712 11.00000 -1.20000 AFIX 0 C4 1 0.534892 0.526507 0.583564 11.00000 0.00686 0.01010 = 0.01090 -0.00122 0.00201 -0.00029 AFIX 23 H4A 2 0.602224 0.519176 0.603269 11.00000 -1.20000 H4B 2 0.536360 0.546721 0.539810 11.00000 -1.20000 AFIX 0 C5 1 0.467945 0.640646 0.615305 11.00000 0.00815 0.00583 = 0.00937 0.00019 -0.00051 -0.00292 AFIX 23 H5A 2 0.442257 0.728849 0.589358 11.00000 -1.20000 H5B 2 0.497562 0.680798 0.654384 11.00000 -1.20000 AFIX 0 C21 1 0.369214 0.342386 0.714065 11.00000 0.00696 0.00686 = 0.00854 0.00014 -0.00070 -0.00099 AFIX 43 H21 2 0.383917 0.241985 0.697761 11.00000 -1.20000 AFIX 0 C41 1 0.327385 0.528908 0.776330 11.00000 0.01240 0.01295 = 0.00833 -0.00238 0.00028 0.00268 AFIX 43 H41 2 0.307372 0.579679 0.811455 11.00000 -1.20000 AFIX 0 C51 1 0.345846 0.599438 0.724094 11.00000 0.01113 0.00775 = 0.00931 -0.00343 -0.00199 0.00322 AFIX 43 H51 2 0.342004 0.709582 0.715606 11.00000 -1.20000 AFIX 0 O1W 4 0.027419 0.496403 0.431316 11.00000 0.00867 0.00452 = 0.01698 -0.00008 -0.00167 0.00077 AFIX 3 H1W 2 0.003578 0.405769 0.435517 11.00000 -1.50000 H2W 2 -0.009051 0.565682 0.444891 11.00000 -1.50000 AFIX 0 O2W 4 0.072447 0.515313 0.302409 11.00000 0.06280 0.01825 = 0.06879 0.00351 0.04673 0.00747 AFIX 3 H3W 2 0.035273 0.519909 0.330703 11.00000 -1.50000 H4W 2 0.131417 0.510914 0.316091 11.00000 -1.50000 AFIX 0 HKLF 4 REM tr01022 in C2/c REM R1 = 0.0315 for 2510 Fo > 4sig(Fo) and 0.0419 for all 3029 data REM 200 parameters refined using 9 restraints END WGHT 0.0305 4.7875 REM Instructions for potential hydrogen bonds HTAB O3 O5 HTAB O7 O6_$1 HTAB N2 O5_$2 HTAB C3 O5_$3 HTAB C5 O4 HTAB C5 O1W_$1 HTAB C21 O2W_$4 HTAB C41 O3_$5 HTAB C51 O2W_$1 HTAB O1W O6_$6 HTAB O1W O2_$6 HTAB O2W O1W HTAB O2W O4_$1 REM Highest difference peak 0.486, deepest hole -0.568, 1-sigma level 0.086 Q1 1 0.2625 0.4220 0.5834 11.00000 0.05 0.49 Q2 1 0.5020 0.5831 0.5990 11.00000 0.05 0.49 Q3 1 0.2569 0.5982 0.5842 11.00000 0.05 0.46 Q4 1 -0.0183 0.5196 0.2623 11.00000 0.05 0.45 Q5 1 0.2416 0.7753 0.5935 11.00000 0.05 0.44 Q6 1 0.0209 0.4982 0.2950 11.00000 0.05 0.41 Q7 1 0.3439 0.5042 0.6021 11.00000 0.05 0.41 Q8 1 0.5044 0.4438 0.5910 11.00000 0.05 0.40 Q9 1 0.4244 0.5875 0.6188 11.00000 0.05 0.40 Q10 1 0.4214 0.4398 0.6033 11.00000 0.05 0.36 Q11 1 0.3206 0.4445 0.7723 11.00000 0.05 0.36 Q12 1 0.0980 0.5128 0.3107 11.00000 0.05 0.36 Q13 1 0.2495 0.2422 0.5866 11.00000 0.05 0.36 Q14 1 0.1758 0.6958 0.6174 11.00000 0.05 0.35 Q15 1 0.1776 0.3484 0.6124 11.00000 0.05 0.34 Q16 1 0.3043 0.1796 0.6083 11.00000 0.05 0.32 Q17 1 0.3753 0.4229 0.7032 11.00000 0.05 0.32 Q18 1 0.3821 0.4877 0.6494 11.00000 0.05 0.32 Q19 1 0.1723 0.3429 0.5565 11.00000 0.05 0.31 Q20 1 0.1705 0.6402 0.4987 11.00000 0.05 0.29 Q21 1 0.4628 0.6759 0.5997 11.00000 0.05 0.28 Q22 1 0.1640 0.3408 0.5051 11.00000 0.05 0.28 Q23 1 0.1607 0.7128 0.6669 11.00000 0.05 0.27 Q24 1 0.3407 0.5343 0.6974 11.00000 0.05 0.26 Q25 1 0.2363 0.4320 0.4700 11.00000 0.05 0.26 ; _shelx_res_checksum 87057 loop_ _space_group_symop_operation_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' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Co1 Co 0.18022(2) 0.50127(3) 0.46508(2) 0.00500(9) Uani 1 1 d . . P1 P 0.22063(4) 0.33205(6) 0.58485(2) 0.00488(12) Uani 1 1 d . . P2 P 0.21424(4) 0.69087(6) 0.58797(2) 0.00450(12) Uani 1 1 d . . O1 O 0.28171(11) 0.18499(16) 0.58916(7) 0.0064(3) Uani 1 1 d . . O2 O 0.14419(11) 0.34719(17) 0.53206(6) 0.0072(3) Uani 1 1 d . . O3 O 0.17188(11) 0.34970(17) 0.64660(7) 0.0078(3) Uani 1 1 d D . H3 H 0.1573 0.4458 0.6498 0.012 Uiso 1 1 d DR U O4 O 0.27750(11) 0.83843(16) 0.59654(7) 0.0064(3) Uani 1 1 d . . O5 O 0.15488(11) 0.65737(17) 0.64172(6) 0.0068(3) Uani 1 1 d . . O6 O 0.15097(11) 0.69070(17) 0.52759(6) 0.0060(3) Uani 1 1 d . . O7 O 0.32186(11) 0.51842(16) 0.51834(6) 0.0056(3) Uani 1 1 d D . H7 H 0.3414 0.6093 0.5097 0.008 Uiso 1 1 d DR U N1 N 0.37150(14) 0.4812(2) 0.68503(8) 0.0065(4) Uani 1 1 d . . N2 N 0.34311(14) 0.3685(2) 0.76910(8) 0.0099(4) Uani 1 1 d D . H2N H 0.3394 0.2964 0.7974 0.012 Uiso 1 1 d DR U C1 C 0.29591(15) 0.5153(2) 0.58040(9) 0.0046(4) Uani 1 1 d . . C2 C 0.39297(15) 0.5057(2) 0.62167(9) 0.0053(4) Uani 1 1 d . . C3 C 0.46808(16) 0.3868(2) 0.59855(9) 0.0067(4) Uani 1 1 d . . H3A H 0.4978 0.3156 0.6303 0.008 Uiso 1 1 calc R U H3B H 0.4425 0.3258 0.5627 0.008 Uiso 1 1 calc R U C4 C 0.53489(17) 0.5265(2) 0.58356(10) 0.0092(4) Uani 1 1 d . . H4A H 0.6022 0.5192 0.6033 0.011 Uiso 1 1 calc R U H4B H 0.5364 0.5467 0.5398 0.011 Uiso 1 1 calc R U C5 C 0.46795(16) 0.6406(2) 0.61530(10) 0.0078(4) Uani 1 1 d . . H5A H 0.4423 0.7288 0.5894 0.009 Uiso 1 1 calc R U H5B H 0.4976 0.6808 0.6544 0.009 Uiso 1 1 calc R U C21 C 0.36921(16) 0.3424(2) 0.71406(9) 0.0075(4) Uani 1 1 d . . H21 H 0.3839 0.2420 0.6978 0.009 Uiso 1 1 calc R U C41 C 0.32739(17) 0.5289(3) 0.77633(10) 0.0113(5) Uani 1 1 d . . H41 H 0.3074 0.5797 0.8115 0.014 Uiso 1 1 calc R U C51 C 0.34585(16) 0.5994(3) 0.72409(10) 0.0095(4) Uani 1 1 d . . H51 H 0.3420 0.7096 0.7156 0.011 Uiso 1 1 calc R U O1W O 0.02742(12) 0.49640(17) 0.43132(7) 0.0102(3) Uani 1 1 d D . H1W H 0.0036 0.4058 0.4355 0.015 Uiso 1 1 d DR U H2W H -0.0091 0.5657 0.4449 0.015 Uiso 1 1 d DR U O2W O 0.07245(19) 0.5153(2) 0.30241(12) 0.0478(7) Uani 1 1 d D . H3W H 0.0353 0.5199 0.3307 0.072 Uiso 1 1 d DR U H4W H 0.1314 0.5109 0.3161 0.072 Uiso 1 1 d DR U 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 0.00546(16) 0.00377(14) 0.00566(15) 0.00011(11) -0.00033(10) 0.00009(11) P1 0.0050(3) 0.0040(2) 0.0057(3) 0.00027(19) 0.0004(2) -0.0005(2) P2 0.0051(3) 0.0041(2) 0.0043(3) -0.00001(19) 0.0005(2) 0.0009(2) O1 0.0069(8) 0.0041(7) 0.0079(7) -0.0004(6) -0.0007(6) 0.0000(6) O2 0.0060(8) 0.0079(7) 0.0073(7) 0.0015(6) -0.0013(6) -0.0001(6) O3 0.0088(8) 0.0063(7) 0.0085(7) 0.0004(6) 0.0023(6) 0.0000(6) O4 0.0077(8) 0.0050(7) 0.0065(7) 0.0003(6) -0.0002(6) 0.0001(6) O5 0.0068(8) 0.0079(7) 0.0060(7) 0.0006(6) 0.0024(6) 0.0003(6) O6 0.0068(8) 0.0062(7) 0.0050(7) 0.0010(5) 0.0001(6) 0.0017(6) O7 0.0079(8) 0.0049(7) 0.0045(7) 0.0018(5) 0.0023(5) -0.0003(6) N1 0.0063(9) 0.0079(8) 0.0052(8) 0.0001(7) 0.0000(7) 0.0000(7) N2 0.0128(10) 0.0107(9) 0.0061(9) 0.0019(7) -0.0001(7) -0.0005(8) C1 0.0049(10) 0.0059(9) 0.0030(9) 0.0006(7) 0.0005(7) 0.0010(8) C2 0.0046(10) 0.0075(10) 0.0036(9) 0.0002(8) -0.0001(7) -0.0004(8) C3 0.0058(11) 0.0086(10) 0.0057(10) 0.0004(8) -0.0003(8) 0.0022(8) C4 0.0069(11) 0.0101(10) 0.0109(11) -0.0012(8) 0.0020(8) -0.0003(9) C5 0.0081(11) 0.0058(9) 0.0094(10) 0.0002(8) -0.0005(8) -0.0029(8) C21 0.0070(11) 0.0069(10) 0.0085(10) 0.0001(8) -0.0007(8) -0.0010(8) C41 0.0124(12) 0.0129(11) 0.0083(10) -0.0024(8) 0.0003(8) 0.0027(9) C51 0.0111(12) 0.0077(10) 0.0093(10) -0.0034(8) -0.0020(8) 0.0032(9) O1W 0.0087(8) 0.0045(7) 0.0170(8) -0.0001(6) -0.0017(6) 0.0008(6) O2W 0.0628(18) 0.0183(11) 0.0688(18) 0.0035(10) 0.0467(14) 0.0075(10) 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' 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 O4 Co1 O2 175.85(6) 7_566 . O4 Co1 O1 90.90(6) 7_566 7_556 O2 Co1 O1 91.51(6) . 7_556 O4 Co1 O1W 95.47(6) 7_566 . O2 Co1 O1W 87.75(6) . . O1 Co1 O1W 93.59(6) 7_556 . O4 Co1 O6 90.97(6) 7_566 . O2 Co1 O6 86.35(6) . . O1 Co1 O6 174.96(6) 7_556 . O1W Co1 O6 90.89(6) . . O4 Co1 O7 92.01(6) 7_566 . O2 Co1 O7 84.36(6) . . O1 Co1 O7 96.53(6) 7_556 . O1W Co1 O7 167.32(6) . . O6 Co1 O7 78.73(6) . . O1 P1 O2 117.88(9) . . O1 P1 O3 107.07(9) . . O2 P1 O3 110.74(9) . . O1 P1 C1 112.67(9) . . O2 P1 C1 103.80(9) . . O3 P1 C1 103.85(9) . . O4 P2 O5 112.73(9) . . O4 P2 O6 112.67(8) . . O5 P2 O6 112.80(9) . . O4 P2 C1 108.87(9) . . O5 P2 C1 106.34(9) . . O6 P2 C1 102.66(9) . . P1 O1 Co1 139.19(9) . 7_556 P1 O2 Co1 115.05(9) . . P1 O3 H3 106.4 . . P2 O4 Co1 130.34(9) . 7_566 P2 O6 Co1 116.06(8) . . C1 O7 Co1 104.00(12) . . C1 O7 H7 109.8 . . Co1 O7 H7 102.7 . . C21 N1 C51 108.15(18) . . C21 N1 C2 126.60(17) . . C51 N1 C2 125.19(17) . . C21 N2 C41 109.08(18) . . C21 N2 H2N 125.6 . . C41 N2 H2N 125.2 . . O7 C1 C2 107.58(16) . . O7 C1 P1 103.99(12) . . C2 C1 P1 111.93(13) . . O7 C1 P2 105.24(12) . . C2 C1 P2 118.41(14) . . P1 C1 P2 108.51(11) . . N1 C2 C5 111.88(16) . . N1 C2 C3 114.31(17) . . C5 C2 C3 89.23(16) . . N1 C2 C1 110.32(17) . . C5 C2 C1 116.60(17) . . C3 C2 C1 113.20(17) . . C4 C3 C2 89.69(16) . . C4 C3 H3A 113.7 . . C2 C3 H3A 113.7 . . C4 C3 H3B 113.7 . . C2 C3 H3B 113.7 . . H3A C3 H3B 110.9 . . C5 C4 C3 89.84(16) . . C5 C4 H4A 113.7 . . C3 C4 H4A 113.7 . . C5 C4 H4B 113.7 . . C3 C4 H4B 113.7 . . H4A C4 H4B 110.9 . . C4 C5 C2 90.10(16) . . C4 C5 H5A 113.6 . . C2 C5 H5A 113.6 . . C4 C5 H5B 113.6 . . C2 C5 H5B 113.6 . . H5A C5 H5B 110.9 . . N2 C21 N1 108.60(19) . . N2 C21 H21 125.7 . . N1 C21 H21 125.7 . . C51 C41 N2 106.96(19) . . C51 C41 H41 126.5 . . N2 C41 H41 126.5 . . C41 C51 N1 107.19(19) . . C41 C51 H51 126.4 . . N1 C51 H51 126.4 . . Co1 O1W H1W 110.5 . . Co1 O1W H2W 116.5 . . H1W O1W H2W 110.4 . . H3W O2W H4W 110.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 O4 2.0419(15) 7_566 Co1 O2 2.0666(15) . Co1 O1 2.0734(15) 7_556 Co1 O1W 2.1640(17) . Co1 O6 2.1773(15) . Co1 O7 2.1946(17) . P1 O1 1.4955(15) . P1 O2 1.5153(16) . P1 O3 1.5798(16) . P1 C1 1.866(2) . P2 O4 1.5204(15) . P2 O5 1.5226(16) . P2 O6 1.5401(16) . P2 C1 1.871(2) . O1 Co1 2.0735(15) 7_556 O3 H3 0.8401 . O4 Co1 2.0419(15) 7_566 O7 C1 1.452(2) . O7 H7 0.8399 . N1 C21 1.340(3) . N1 C51 1.387(3) . N1 C2 1.476(3) . N2 C21 1.320(3) . N2 C41 1.383(3) . N2 H2N 0.8796 . C1 C2 1.556(3) . C2 C5 1.547(3) . C2 C3 1.552(3) . C3 C4 1.544(3) . C3 H3A 0.9900 . C3 H3B 0.9900 . C4 C5 1.538(3) . C4 H4A 0.9900 . C4 H4B 0.9900 . C5 H5A 0.9900 . C5 H5B 0.9900 . C21 H21 0.9500 . C41 C51 1.347(3) . C41 H41 0.9500 . C51 H51 0.9500 . O1W H1W 0.8401 . O1W H2W 0.8399 . O2W H3W 0.8399 . O2W H4W 0.8399 . 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 O3 H3 O5 0.84 1.80 2.611(2) 162.9 . O7 H7 O6 0.84 1.89 2.698(2) 161.3 7_566 N2 H2N O5 0.88 1.79 2.666(2) 173.5 4_546 C3 H3A O5 0.99 2.53 3.289(3) 133.8 3_545 C5 H5A O4 0.99 2.45 3.094(3) 122.2 . C5 H5A O1W 0.99 2.41 3.239(3) 141.1 7_566 C21 H21 O2W 0.95 2.25 3.154(3) 157.7 7_556 C41 H41 O3 0.95 2.47 3.206(3) 134.0 4_556 O1W H1W O6 0.84 2.46 3.102(2) 133.5 5_566 O1W H2W O2 0.84 2.09 2.865(2) 153.4 5_566 O2W H3W O1W 0.84 2.26 2.984(3) 144.8 . O2W H4W O4 0.84 2.56 3.173(3) 130.4 7_566 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_4 O2 P1 O1 Co1 17.20(18) 7_556 O3 P1 O1 Co1 142.75(13) 7_556 C1 P1 O1 Co1 -103.70(15) 7_556 O1 P1 O2 Co1 -105.08(10) . O3 P1 O2 Co1 131.18(9) . C1 P1 O2 Co1 20.30(11) . O5 P2 O4 Co1 -147.98(11) 7_566 O6 P2 O4 Co1 -18.91(15) 7_566 C1 P2 O4 Co1 94.27(12) 7_566 O4 P2 O6 Co1 117.47(9) . O5 P2 O6 Co1 -113.50(9) . C1 P2 O6 Co1 0.53(11) . Co1 O7 C1 C2 173.00(12) . Co1 O7 C1 P1 54.14(12) . Co1 O7 C1 P2 -59.87(12) . O1 P1 C1 O7 77.52(14) . O2 P1 C1 O7 -51.12(14) . O3 P1 C1 O7 -166.98(12) . O1 P1 C1 C2 -38.33(16) . O2 P1 C1 C2 -166.97(13) . O3 P1 C1 C2 77.18(15) . O1 P1 C1 P2 -170.83(9) . O2 P1 C1 P2 60.53(11) . O3 P1 C1 P2 -55.32(12) . O4 P2 C1 O7 -79.97(14) . O5 P2 C1 O7 158.32(12) . O6 P2 C1 O7 39.65(14) . O4 P2 C1 C2 40.25(17) . O5 P2 C1 C2 -81.46(16) . O6 P2 C1 C2 159.87(15) . O4 P2 C1 P1 169.22(9) . O5 P2 C1 P1 47.50(12) . O6 P2 C1 P1 -71.17(11) . C21 N1 C2 C5 -132.9(2) . C51 N1 C2 C5 50.1(3) . C21 N1 C2 C3 -33.4(3) . C51 N1 C2 C3 149.6(2) . C21 N1 C2 C1 95.5(2) . C51 N1 C2 C1 -81.5(2) . O7 C1 C2 N1 -172.66(15) . P1 C1 C2 N1 -59.03(18) . P2 C1 C2 N1 68.34(19) . O7 C1 C2 C5 58.3(2) . P1 C1 C2 C5 171.93(14) . P2 C1 C2 C5 -60.7(2) . O7 C1 C2 C3 -43.1(2) . P1 C1 C2 C3 70.49(19) . P2 C1 C2 C3 -162.14(14) . N1 C2 C3 C4 -121.77(18) . C5 C2 C3 C4 -8.01(16) . C1 C2 C3 C4 110.77(18) . C2 C3 C4 C5 8.05(16) . C3 C4 C5 C2 -8.08(16) . N1 C2 C5 C4 124.03(17) . C3 C2 C5 C4 8.04(16) . C1 C2 C5 C4 -107.68(19) . C41 N2 C21 N1 0.3(3) . C51 N1 C21 N2 0.2(2) . C2 N1 C21 N2 -177.22(19) . C21 N2 C41 C51 -0.7(3) . N2 C41 C51 N1 0.8(3) . C21 N1 C51 C41 -0.6(2) . C2 N1 C51 C41 176.9(2) .