#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/30/1513025.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_1513025
loop_
_publ_author_name
'Bing-Jun Zhang'
'Cui-Juan Wang'
'Guang-Mei Qiu'
'Shuai Huang'
'Xian-Li Zhou'
'Jie Weng'
'Yao-Yu Wang'
_publ_section_title
;
 Polycarboxylate anions effect on the structures of a series of transition
 metal-based coordination polymers: Syntheses, crystal structures and
 bioactivities
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              48
_journal_page_last               59
_journal_paper_doi               10.1016/j.ica.2012.11.018
_journal_volume                  397
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_sum            'C54 H92 Co8 N12 O45'
_chemical_formula_weight         2100.84
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                113.529(2)
_cell_angle_beta                 111.700(2)
_cell_angle_gamma                102.7690(10)
_cell_formula_units_Z            1
_cell_length_a                   13.9081(11)
_cell_length_b                   13.9147(13)
_cell_length_c                   14.0033(17)
_cell_measurement_reflns_used    8644
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.60
_cell_volume                     2081.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10155
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.8790
_exptl_absorpt_correction_T_min  0.5572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.89(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         8644
_refine_ls_number_restraints     3807
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0806
_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)+(0.0624P)²+26.5837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                6670
_reflns_number_total             8644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-397-48-59-5.cif
_cod_data_source_block           120102c
_cod_original_sg_symbol_H-M      P1
_cod_database_code               1513025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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
Co1 Co 0.24530(16) 0.16522(15) 0.45516(15) 0.0212(4) Uani 1 1 d U
Co2 Co 0.09379(15) -0.00132(15) 0.16736(15) 0.0212(4) Uani 1 1 d U
Co3 Co 0.05626(15) -0.11037(15) 0.32163(15) 0.0214(4) Uani 1 1 d U
Co4 Co -0.02297(15) 0.08837(15) 0.33974(15) 0.0217(4) Uani 1 1 d U
Co5 Co 0.45555(18) 0.41940(18) 0.71592(18) 0.0330(5) Uani 1 1 d U
Co6 Co -0.26131(17) 0.09287(18) 0.34962(18) 0.0310(5) Uani 1 1 d U
Co7 Co 0.18131(18) 0.01120(18) -0.03316(17) 0.0324(5) Uani 1 1 d U
Co8 Co -0.0004(2) -0.39494(19) 0.24581(19) 0.0391(5) Uani 1 1 d U
N1 N 0.2531(14) 0.5933(13) 0.7837(13) 0.054(3) Uani 1 1 d U
N2 N 0.3614(12) 0.4989(12) 0.7803(12) 0.043(2) Uani 1 1 d U
N3 N -0.0123(13) -0.5247(13) -0.0897(13) 0.046(3) Uani 1 1 d U
N4 N 0.0321(13) -0.4466(12) 0.1045(12) 0.043(2) Uani 1 1 d U
N5 N -0.4668(13) -0.2427(13) 0.2716(13) 0.048(3) Uani 1 1 d U
N6 N -0.3403(11) -0.0751(12) 0.3224(12) 0.036(2) Uani 1 1 d U
N7 N 0.4814(12) 0.3278(12) 0.1485(12) 0.044(3) Uani 1 1 d U
N8 N 0.3334(12) 0.1649(12) 0.0824(12) 0.040(2) Uani 1 1 d U
N9 N 0.3469(13) -0.1244(13) -0.2260(13) 0.049(3) Uani 1 1 d U
N10 N 0.2418(12) -0.0667(12) -0.1501(12) 0.041(2) Uani 1 1 d U
N11 N -0.2508(16) -0.7527(15) 0.0318(15) 0.071(3) Uani 1 1 d U
N12 N -0.1301(14) -0.5692(13) 0.1620(13) 0.050(2) Uani 1 1 d U
O1 O 0.3250(9) 0.3514(8) 0.5335(8) 0.0302(17) Uani 1 1 d U
O2 O 0.4099(10) 0.4998(10) 0.5215(10) 0.049(3) Uani 1 1 d U
O3 O 0.0844(9) 0.0778(9) 0.0657(8) 0.0278(17) Uani 1 1 d U
O4 O 0.0592(11) 0.2057(10) 0.0090(10) 0.046(3) Uani 1 1 d U
O5 O 0.0187(9) 0.2641(8) 0.4150(8) 0.0279(16) Uani 1 1 d U
O6 O 0.1072(9) 0.4281(9) 0.4305(9) 0.034(2) Uani 1 1 d U
O7 O 0.1170(8) 0.1536(8) 0.3050(8) 0.0242(15) Uani 1 1 d U
O8 O 0.2121(9) -0.0328(8) 0.1033(8) 0.0279(16) Uani 1 1 d U
O9 O 0.3245(10) -0.1165(10) 0.0696(9) 0.040(2) Uani 1 1 d U
O10 O 0.1467(9) -0.2056(9) 0.3609(9) 0.0329(18) Uani 1 1 d U
O11 O 0.2977(11) -0.2500(10) 0.4162(11) 0.048(3) Uani 1 1 d U
O12 O 0.3884(9) 0.1698(9) 0.4331(9) 0.0314(17) Uani 1 1 d U
O13 O 0.4730(9) 0.0663(9) 0.3636(9) 0.036(2) Uani 1 1 d U
O14 O 0.1899(8) -0.0192(8) 0.3130(8) 0.0247(15) Uani 1 1 d U
O15 O -0.0686(9) -0.2878(9) 0.1905(9) 0.0299(16) Uani 1 1 d U
O16 O -0.2512(11) -0.4168(10) 0.1016(10) 0.054(3) Uani 1 1 d U
O17 O -0.2003(9) 0.0400(9) 0.2269(9) 0.0304(18) Uani 1 1 d U
O18 O -0.3753(10) -0.0611(11) 0.0551(10) 0.052(3) Uani 1 1 d U
O19 O -0.0212(9) -0.1690(9) 0.0134(8) 0.0295(16) Uani 1 1 d U
O20 O -0.1935(9) -0.3207(9) -0.0907(9) 0.035(2) Uani 1 1 d U
O21 O -0.0420(8) -0.0648(8) 0.2062(8) 0.0228(15) Uani 1 1 d U
O22 O -0.0966(9) 0.1080(9) 0.4576(9) 0.0297(17) Uani 1 1 d U
O23 O -0.0848(9) 0.1839(10) 0.6362(9) 0.038(2) Uani 1 1 d U
O24 O 0.3494(9) 0.2389(9) 0.6456(8) 0.0296(18) Uani 1 1 d U
O25 O 0.4001(11) 0.2525(10) 0.8244(9) 0.053(3) Uani 1 1 d U
O26 O -0.0161(9) -0.1271(8) 0.4259(8) 0.0295(16) Uani 1 1 d U
O27 O -0.0143(9) -0.0395(8) 0.6013(8) 0.029(2) Uani 1 1 d U
O28 O 0.1064(8) 0.0680(8) 0.4571(8) 0.0249(15) Uani 1 1 d U
O29 O 0.5656(10) 0.5933(10) 0.7739(10) 0.045(3) Uani 1 1 d U
H29C H 0.6362 0.6097 0.8140 0.054 Uiso 1 1 d R
H29B H 0.5493 0.5958 0.7104 0.054 Uiso 1 1 d R
O30 O 0.5592(10) 0.3664(10) 0.6419(10) 0.047(3) Uani 1 1 d U
H30C H 0.5142 0.3031 0.5736 0.056 Uiso 1 1 d R
H30B H 0.5919 0.4155 0.6293 0.056 Uiso 1 1 d R
O31 O 0.5653(11) 0.4389(11) 0.8802(10) 0.057(3) Uani 1 1 d U
H31E H 0.6208 0.5057 0.9345 0.068 Uiso 1 1 d R
H31B H 0.5165 0.4147 0.8978 0.068 Uiso 1 1 d R
O32 O -0.2960(10) 0.1770(10) 0.4889(10) 0.050(3) Uani 1 1 d U
H32B H -0.3679 0.1479 0.4607 0.075 Uiso 1 1 d R
H32E H -0.2626 0.1670 0.5463 0.075 Uiso 1 1 d R
O33 O -0.1804(9) 0.2637(9) 0.3876(10) 0.041(2) Uani 1 1 d U
H33B H -0.2046 0.3078 0.4244 0.061 Uiso 1 1 d R
H33E H -0.1083 0.2901 0.4322 0.061 Uiso 1 1 d R
O34 O -0.4200(9) 0.0689(10) 0.2181(9) 0.039(2) Uani 1 1 d U
H34B H -0.4443 0.0091 0.1498 0.058 Uiso 1 1 d R
H34E H -0.4689 0.0597 0.2401 0.058 Uiso 1 1 d R
O35 O 0.1169(10) 0.0794(10) -0.1430(9) 0.042(2) Uani 1 1 d U
H35B H 0.0440 0.0466 -0.1816 0.063 Uiso 1 1 d R
H35C H 0.1407 0.1522 -0.0978 0.063 Uiso 1 1 d R
O36 O 0.0259(10) -0.1452(10) -0.1509(9) 0.048(3) Uani 1 1 d U
H36B H 0.0119 -0.1722 -0.1104 0.073 Uiso 1 1 d R
H36C H -0.0284 -0.1296 -0.1837 0.073 Uiso 1 1 d R
O37 O -0.0522(11) -0.3419(11) 0.3810(10) 0.052(3) Uani 1 1 d U
H37B H 0.0033 -0.3194 0.4497 0.077 Uiso 1 1 d R
H37C H -0.0701 -0.2863 0.3851 0.077 Uiso 1 1 d R
O38 O 0.1213(12) -0.4356(11) 0.3397(11) 0.058(3) Uani 1 1 d U
H38A H 0.0909 -0.5071 0.3157 0.087 Uiso 1 1 d R
H38B H 0.1762 -0.4225 0.3263 0.087 Uiso 1 1 d R
O39 O 0.4712(12) 0.6710(13) 0.4759(12) 0.074(3) Uani 1 1 d U
H39C H 0.4409 0.6152 0.4819 0.089 Uiso 1 1 d R
H39A H 0.4483 0.7227 0.5001 0.089 Uiso 1 1 d R
O40 O 0.7327(15) 0.5545(16) 0.6606(15) 0.099(4) Uani 1 1 d U
H40C H 0.7757 0.5949 0.7374 0.119 Uiso 1 1 d R
H40A H 0.6931 0.5871 0.6361 0.119 Uiso 1 1 d R
O41 O 0.6814(17) 0.7294(16) 0.6253(17) 0.118(4) Uani 1 1 d U
H41E H 0.6135 0.7187 0.5825 0.141 Uiso 1 1 d R
H41C H 0.7132 0.7154 0.5831 0.141 Uiso 1 1 d R
O42 O 0.8065(16) 0.4836(17) 0.4884(17) 0.118(5) Uani 1 1 d U
H42F H 0.7841 0.4965 0.5392 0.141 Uiso 1 1 d R
H42C H 0.7619 0.4850 0.4285 0.141 Uiso 1 1 d R
O43 O 0.8726(17) 0.7649(17) 0.5975(16) 0.117(5) Uani 1 1 d U
H43E H 0.9000 0.8268 0.5990 0.141 Uiso 1 1 d R
H43C H 0.9227 0.7638 0.6542 0.141 Uiso 1 1 d R
O44 O 0.8271(18) 0.9474(19) 0.8239(18) 0.139(6) Uani 1 1 d U
H44E H 0.7815 0.8821 0.7580 0.166 Uiso 1 1 d R
H44F H 0.8322 1.0006 0.8081 0.166 Uiso 1 1 d R
O45 O 0.8524(18) 0.135(2) 0.7871(17) 0.125(8) Uani 1 1 d .
H45D H 0.8713 0.1363 0.7361 0.150 Uiso 1 1 d R
H45C H 0.9017 0.1939 0.8579 0.150 Uiso 1 1 d R
C1 C 0.3343(14) 0.4033(14) 0.4743(13) 0.033(2) Uani 1 1 d U
C2 C 0.2419(12) 0.3365(13) 0.3391(12) 0.027(2) Uani 1 1 d U
H2A H 0.2351 0.3926 0.3156 0.033 Uiso 1 1 d R
H2B H 0.2690 0.2892 0.2931 0.033 Uiso 1 1 d R
C3 C 0.1211(12) 0.2565(12) 0.3008(12) 0.0231(19) Uani 1 1 d U
C4 C 0.0280(13) 0.2215(13) 0.1724(12) 0.025(2) Uani 1 1 d U
H4A H -0.0459 0.1694 0.1511 0.030 Uiso 1 1 calc R
H4B H 0.0222 0.2906 0.1750 0.030 Uiso 1 1 calc R
C5 C 0.0558(13) 0.1620(13) 0.0751(13) 0.030(2) Uani 1 1 d U
C6 C 0.0814(13) 0.3246(13) 0.3867(13) 0.027(2) Uani 1 1 d U
C7 C 0.2677(13) -0.0927(13) 0.1177(13) 0.029(2) Uani 1 1 d U
C8 C 0.2608(13) -0.1378(12) 0.2005(12) 0.026(2) Uani 1 1 d U
H8A H 0.1846 -0.1992 0.1596 0.031 Uiso 1 1 calc R
H8B H 0.3155 -0.1705 0.2154 0.031 Uiso 1 1 calc R
C9 C 0.2863(13) -0.0410(13) 0.3217(13) 0.027(2) Uani 1 1 d U
C10 C 0.3331(13) -0.0714(13) 0.4250(13) 0.029(2) Uani 1 1 d U
H10A H 0.4060 -0.0732 0.4379 0.035 Uiso 1 1 calc R
H10B H 0.3477 -0.0086 0.5002 0.035 Uiso 1 1 calc R
C11 C 0.2541(13) -0.1860(13) 0.3988(13) 0.030(2) Uani 1 1 d U
C12 C 0.3932(12) 0.0763(12) 0.3762(12) 0.025(2) Uani 1 1 d U
C13 C -0.1785(14) -0.3221(14) 0.1351(13) 0.034(2) Uani 1 1 d U
C14 C -0.2222(13) -0.2348(13) 0.1132(13) 0.027(2) Uani 1 1 d U
H14A H -0.2990 -0.2785 0.0426 0.032 Uiso 1 1 calc R
H14B H -0.2274 -0.1873 0.1823 0.032 Uiso 1 1 calc R
C15 C -0.1479(12) -0.1545(12) 0.0941(13) 0.026(2) Uani 1 1 d U
C16 C -0.2194(13) -0.0965(13) 0.0389(13) 0.030(2) Uani 1 1 d U
H16A H -0.1694 -0.0393 0.0348 0.036 Uiso 1 1 calc R
H16B H -0.2806 -0.1561 -0.0435 0.036 Uiso 1 1 calc R
C17 C -0.2726(13) -0.0370(13) 0.1090(13) 0.029(2) Uani 1 1 d U
C18 C -0.1203(13) -0.2246(13) -0.0038(13) 0.027(2) Uani 1 1 d U
C19 C -0.0417(13) 0.1549(13) 0.5698(13) 0.029(2) Uani 1 1 d U
C20 C 0.0879(12) 0.1830(12) 0.6353(12) 0.024(2) Uani 1 1 d U
H20A H 0.1127 0.1998 0.7170 0.028 Uiso 1 1 calc R
H20B H 0.1321 0.2519 0.6413 0.028 Uiso 1 1 calc R
C21 C 0.1128(12) 0.0808(12) 0.5676(12) 0.0229(19) Uani 1 1 d U
C22 C 0.2273(12) 0.0877(13) 0.6515(12) 0.026(2) Uani 1 1 d U
H22A H 0.2202 0.0764 0.7130 0.032 Uiso 1 1 calc R
H22B H 0.2398 0.0242 0.6039 0.032 Uiso 1 1 calc R
C23 C 0.3318(13) 0.2005(13) 0.7142(12) 0.028(2) Uani 1 1 d U
C24 C 0.0194(12) -0.0366(12) 0.5295(13) 0.026(2) Uani 1 1 d U
C25 C 0.2656(15) 0.4979(15) 0.7160(15) 0.044(2) Uani 1 1 d U
H25 H 0.2124 0.4406 0.6351 0.053 Uiso 1 1 calc R
C26 C 0.4102(17) 0.5968(16) 0.8936(16) 0.052(3) Uani 1 1 d U
H26 H 0.4812 0.6234 0.9603 0.063 Uiso 1 1 calc R
C27 C 0.3375(17) 0.6481(18) 0.8916(17) 0.059(3) Uani 1 1 d U
H27 H 0.3477 0.7123 0.9579 0.071 Uiso 1 1 calc R
C28 C -0.0243(15) -0.4541(14) 0.0030(14) 0.040(2) Uani 1 1 d U
H28 H -0.0697 -0.4148 -0.0067 0.048 Uiso 1 1 calc R
C29 C 0.0928(17) -0.5149(15) 0.0807(16) 0.048(3) Uani 1 1 d U
H29 H 0.1455 -0.5237 0.1371 0.058 Uiso 1 1 calc R
C30 C 0.0615(17) -0.5634(17) -0.0347(17) 0.056(4) Uani 1 1 d U
H30 H 0.0853 -0.6160 -0.0737 0.067 Uiso 1 1 calc R
C31 C 0.1490(17) 0.6156(18) 0.7383(17) 0.057(3) Uani 1 1 d U
H31C H 0.1053 0.5678 0.6504 0.068 Uiso 1 1 calc R
H31D H 0.1744 0.6963 0.7614 0.068 Uiso 1 1 calc R
C32 C 0.0637(18) 0.5886(18) 0.7895(18) 0.065(4) Uani 1 1 d U
H32C H 0.1089 0.6261 0.8769 0.078 Uiso 1 1 calc R
H32D H 0.0094 0.6212 0.7717 0.078 Uiso 1 1 calc R
C33 C 0.0010(18) 0.4638(17) 0.7349(17) 0.059(3) Uani 1 1 d U
H33C H 0.0557 0.4307 0.7471 0.071 Uiso 1 1 calc R
H33D H -0.0480 0.4278 0.6482 0.071 Uiso 1 1 calc R
C34 C -0.0738(18) 0.4333(19) 0.7866(17) 0.065(4) Uani 1 1 d U
H34C H -0.1298 0.4646 0.7723 0.078 Uiso 1 1 calc R
H34D H -0.1155 0.3494 0.7425 0.078 Uiso 1 1 calc R
C35 C -0.4434(15) -0.1633(14) 0.2418(15) 0.042(3) Uani 1 1 d U
H35 H -0.4945 -0.1697 0.1716 0.050 Uiso 1 1 calc R
C36 C -0.2958(16) -0.0982(16) 0.4150(16) 0.052(3) Uani 1 1 d U
H36 H -0.2264 -0.0502 0.4883 0.062 Uiso 1 1 calc R
C37 C -0.3759(16) -0.2072(16) 0.3760(16) 0.052(3) Uani 1 1 d U
H37 H -0.3668 -0.2471 0.4160 0.063 Uiso 1 1 calc R
C38 C 0.3843(15) 0.2318(15) 0.0515(15) 0.044(2) Uani 1 1 d U
H38 H 0.3562 0.2141 -0.0278 0.053 Uiso 1 1 calc R
C39 C 0.4066(14) 0.2164(14) 0.2032(14) 0.036(2) Uani 1 1 d U
H39 H 0.3966 0.1895 0.2515 0.043 Uiso 1 1 calc R
C40 C 0.5004(17) 0.3169(17) 0.2438(17) 0.054(3) Uani 1 1 d U
H40 H 0.5635 0.3663 0.3221 0.065 Uiso 1 1 calc R
C41 C 0.4249(18) 0.6508(17) 0.1993(19) 0.063(4) Uani 1 1 d U
H41A H 0.3852 0.6343 0.1173 0.076 Uiso 1 1 calc R
H41B H 0.3765 0.6652 0.2334 0.076 Uiso 1 1 calc R
C42 C 0.4408(19) 0.5376(18) 0.1936(19) 0.063(3) Uani 1 1 d U
H42A H 0.4900 0.5561 0.2748 0.076 Uiso 1 1 calc R
H42B H 0.3668 0.4755 0.1586 0.076 Uiso 1 1 calc R
C43 C 0.4934(18) 0.4986(18) 0.1176(18) 0.064(3) Uani 1 1 d U
H43A H 0.5496 0.5662 0.1323 0.077 Uiso 1 1 calc R
H43B H 0.4342 0.4538 0.0326 0.077 Uiso 1 1 calc R
C44 C 0.5530(16) 0.4225(16) 0.1472(16) 0.048(3) Uani 1 1 d U
H44A H 0.5744 0.3889 0.0874 0.058 Uiso 1 1 calc R
H44B H 0.6229 0.4727 0.2258 0.058 Uiso 1 1 calc R
C45 C 0.3397(16) -0.0704(15) -0.1300(16) 0.044(3) Uani 1 1 d U
H45 H 0.4009 -0.0367 -0.0520 0.053 Uiso 1 1 calc R
C46 C 0.1700(16) -0.1360(15) -0.2809(14) 0.042(3) Uani 1 1 d U
H46 H 0.0921 -0.1561 -0.3246 0.050 Uiso 1 1 calc R
C47 C 0.2343(15) -0.1668(15) -0.3294(15) 0.045(3) Uani 1 1 d U
H47 H 0.2116 -0.2065 -0.4111 0.054 Uiso 1 1 calc R
C48 C -0.1839(18) -0.6564(17) 0.0460(17) 0.062(3) Uani 1 1 d U
H48 H -0.1761 -0.6510 -0.0150 0.074 Uiso 1 1 calc R
C49 C -0.1641(18) -0.6213(17) 0.2123(18) 0.059(3) Uani 1 1 d U
H49 H -0.1368 -0.5813 0.2952 0.071 Uiso 1 1 calc R
C50 C -0.2358(19) -0.7284(18) 0.1430(18) 0.067(4) Uani 1 1 d U
H50 H -0.2694 -0.7775 0.1627 0.080 Uiso 1 1 calc R
C51 C -0.554(2) -1.143(2) -0.240(2) 0.083(5) Uani 1 1 d U
H51A H -0.5021 -1.1411 -0.1696 0.099 Uiso 1 1 calc R
H51B H -0.5837 -1.2187 -0.3109 0.099 Uiso 1 1 calc R
C52 C -0.490(2) -1.052(2) -0.252(2) 0.085(5) Uani 1 1 d U
H52A H -0.5428 -1.0532 -0.3217 0.102 Uiso 1 1 calc R
H52B H -0.4328 -1.0718 -0.2690 0.102 Uiso 1 1 calc R
C53 C -0.427(2) -0.924(2) -0.137(2) 0.085(4) Uani 1 1 d U
H53A H -0.4587 -0.8758 -0.1602 0.103 Uiso 1 1 calc R
H53B H -0.4427 -0.9256 -0.0758 0.103 Uiso 1 1 calc R
C54 C -0.307(2) -0.872(2) -0.087(2) 0.079(3) Uani 1 1 d U
H54A H -0.2900 -0.8620 -0.1442 0.095 Uiso 1 1 calc R
H54B H -0.2749 -0.9225 -0.0695 0.095 Uiso 1 1 calc R
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'
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
O7 Co1 O28 85.0(4) . .
O7 Co1 O12 108.8(4) . .
O28 Co1 O12 146.3(4) . .
O7 Co1 O24 152.0(4) . .
O28 Co1 O24 89.0(4) . .
O12 Co1 O24 91.1(4) . .
O7 Co1 O1 87.6(4) . .
O28 Co1 O1 128.2(4) . .
O12 Co1 O1 83.9(4) . .
O24 Co1 O1 74.7(4) . .
O7 Co1 O14 81.0(4) . .
O28 Co1 O14 76.4(4) . .
O12 Co1 O14 75.7(4) . .
O24 Co1 O14 124.0(4) . .
O1 Co1 O14 152.0(4) . .
O7 Co2 O19 147.7(4) . .
O7 Co2 O3 87.2(4) . .
O19 Co2 O3 93.8(4) . .
O7 Co2 O14 84.2(4) . .
O19 Co2 O14 108.1(4) . .
O3 Co2 O14 150.8(4) . .
O7 Co2 O8 128.4(4) . .
O19 Co2 O8 82.7(4) . .
O3 Co2 O8 75.8(4) . .
O14 Co2 O8 87.9(4) . .
O7 Co2 O21 77.8(4) . .
O19 Co2 O21 75.5(4) . .
O3 Co2 O21 125.9(4) . .
O14 Co2 O21 79.3(4) . .
O8 Co2 O21 149.7(4) . .
O14 Co3 O10 88.5(4) . .
O14 Co3 O21 83.7(4) . .
O10 Co3 O21 153.8(4) . .
O14 Co3 O26 149.1(4) . .
O10 Co3 O26 90.4(4) . .
O21 Co3 O26 108.9(4) . .
O14 Co3 O15 126.3(4) . .
O10 Co3 O15 76.8(4) . .
O21 Co3 O15 87.8(4) . .
O26 Co3 O15 83.3(4) . .
O14 Co3 O28 78.7(4) . .
O10 Co3 O28 121.8(4) . .
O21 Co3 O28 81.2(4) . .
O26 Co3 O28 75.7(4) . .
O15 Co3 O28 151.5(4) . .
O5 Co4 O21 149.2(4) . .
O5 Co4 O28 108.6(4) . .
O21 Co4 O28 83.7(4) . .
O5 Co4 O17 92.5(4) . .
O21 Co4 O17 88.3(4) . .
O28 Co4 O17 150.6(4) . .
O5 Co4 O22 81.8(4) . .
O21 Co4 O22 127.7(4) . .
O28 Co4 O22 88.1(4) . .
O17 Co4 O22 74.6(4) . .
O5 Co4 O7 76.4(4) . .
O21 Co4 O7 77.8(4) . .
O28 Co4 O7 81.6(4) . .
O17 Co4 O7 124.3(4) . .
O22 Co4 O7 151.3(4) . .
O31 Co5 N2 95.5(6) . .
O31 Co5 O1 164.6(4) . .
N2 Co5 O1 89.5(5) . .
O31 Co5 O30 91.0(5) . .
N2 Co5 O30 168.0(5) . .
O1 Co5 O30 86.9(4) . .
O31 Co5 O29 91.5(4) . .
N2 Co5 O29 85.2(5) . .
O1 Co5 O29 103.5(4) . .
O30 Co5 O29 84.5(5) . .
O31 Co5 O24 90.5(4) . .
N2 Co5 O24 99.3(5) . .
O1 Co5 O24 74.3(4) . .
O30 Co5 O24 90.8(4) . .
O29 Co5 O24 174.9(4) . .
O32 Co6 O22 99.3(4) . .
O32 Co6 O17 169.1(4) . .
O22 Co6 O17 76.1(4) . .
O32 Co6 O34 90.0(5) . .
O22 Co6 O34 170.6(4) . .
O17 Co6 O34 94.4(4) . .
O32 Co6 O33 84.7(5) . .
O22 Co6 O33 89.2(4) . .
O17 Co6 O33 85.4(4) . .
O34 Co6 O33 89.9(4) . .
O32 Co6 N6 92.4(5) . .
O22 Co6 N6 89.6(5) . .
O17 Co6 N6 97.4(5) . .
O34 Co6 N6 91.8(5) . .
O33 Co6 N6 176.6(5) . .
N8 Co7 O36 179.8(6) . .
N8 Co7 N10 92.6(6) . .
O36 Co7 N10 87.5(5) . .
N8 Co7 O35 89.2(5) . .
O36 Co7 O35 90.7(5) . .
N10 Co7 O35 87.0(5) . .
N8 Co7 O8 92.7(5) . .
O36 Co7 O8 87.3(4) . .
N10 Co7 O8 112.9(5) . .
O35 Co7 O8 159.8(4) . .
N8 Co7 O3 95.6(5) . .
O36 Co7 O3 84.2(4) . .
N10 Co7 O3 170.4(4) . .
O35 Co7 O3 88.2(4) . .
O8 Co7 O3 71.6(4) . .
O38 Co8 N4 92.1(6) . .
O38 Co8 O15 157.4(4) . .
N4 Co8 O15 88.4(5) . .
O38 Co8 N12 89.0(5) . .
N4 Co8 N12 92.2(6) . .
O15 Co8 N12 113.5(5) . .
O38 Co8 O37 93.9(5) . .
N4 Co8 O37 173.7(6) . .
O15 Co8 O37 86.7(4) . .
N12 Co8 O37 86.1(5) . .
O38 Co8 O10 86.0(4) . .
N4 Co8 O10 93.8(5) . .
O15 Co8 O10 71.5(4) . .
N12 Co8 O10 172.3(5) . .
O37 Co8 O10 88.4(4) . .
C27 N1 C25 107.2(18) . .
C27 N1 C31 127.6(18) . .
C25 N1 C31 124.7(15) . .
C25 N2 C26 104.4(16) . .
C25 N2 Co5 127.0(12) . .
C26 N2 Co5 123.9(13) . .
C28 N3 C30 102.4(15) . .
C28 N3 C34 129.8(18) . 1_544
C30 N3 C34 126.7(18) . 1_544
C28 N4 C29 103.8(15) . .
C28 N4 Co8 126.5(14) . .
C29 N4 Co8 126.9(11) . .
C37 N5 C35 107.7(14) . .
C37 N5 C41 127.2(15) . 1_445
C35 N5 C41 125.2(15) . 1_445
C35 N6 C36 104.0(14) . .
C35 N6 Co6 132.6(12) . .
C36 N6 Co6 121.5(10) . .
C40 N7 C38 106.1(15) . .
C40 N7 C44 127.3(15) . .
C38 N7 C44 126.6(14) . .
C38 N8 C39 104.3(13) . .
C38 N8 Co7 127.2(11) . .
C39 N8 Co7 128.4(11) . .
C45 N9 C47 105.5(16) . .
C45 N9 C51 131.6(16) . 1_665
C47 N9 C51 122.8(15) . 1_665
C45 N10 C46 103.8(15) . .
C45 N10 Co7 133.1(11) . .
C46 N10 Co7 123.0(12) . .
C48 N11 C50 108.5(17) . .
C48 N11 C54 121(2) . .
C50 N11 C54 129(2) . .
C49 N12 C48 102.3(16) . .
C49 N12 Co8 130.0(12) . .
C48 N12 Co8 127.2(13) . .
C1 O1 Co5 122.1(9) . .
C1 O1 Co1 125.9(9) . .
Co5 O1 Co1 104.4(4) . .
C5 O3 Co2 128.4(9) . .
C5 O3 Co7 126.6(9) . .
Co2 O3 Co7 103.4(4) . .
C6 O5 Co4 118.7(9) . .
C3 O7 Co2 126.0(8) . .
C3 O7 Co1 120.8(8) . .
Co2 O7 Co1 98.6(4) . .
C3 O7 Co4 110.8(8) . .
Co2 O7 Co4 101.6(4) . .
Co1 O7 Co4 93.0(3) . .
C7 O8 Co7 123.4(9) . .
C7 O8 Co2 127.4(9) . .
Co7 O8 Co2 107.0(5) . .
C11 O10 Co3 132.0(9) . .
C11 O10 Co8 121.7(10) . .
Co3 O10 Co8 102.3(4) . .
C12 O12 Co1 119.8(9) . .
C9 O14 Co3 126.4(8) . .
C9 O14 Co2 119.2(8) . .
Co3 O14 Co2 99.6(4) . .
C9 O14 Co1 110.6(8) . .
Co3 O14 Co1 101.8(4) . .
Co2 O14 Co1 93.4(4) . .
C13 O15 Co3 124.9(10) . .
C13 O15 Co8 118.7(9) . .
Co3 O15 Co8 107.1(4) . .
C17 O17 Co6 121.2(9) . .
C17 O17 Co4 130.9(10) . .
Co6 O17 Co4 104.7(4) . .
C18 O19 Co2 121.0(9) . .
C15 O21 Co4 126.2(9) . .
C15 O21 Co3 119.5(8) . .
Co4 O21 Co3 97.6(4) . .
C15 O21 Co2 110.4(7) . .
Co4 O21 Co2 102.7(4) . .
Co3 O21 Co2 95.1(4) . .
C19 O22 Co6 127.4(10) . .
C19 O22 Co4 126.1(10) . .
Co6 O22 Co4 102.4(4) . .
C23 O24 Co1 128.7(9) . .
C23 O24 Co5 124.0(8) . .
Co1 O24 Co5 104.1(4) . .
C24 O26 Co3 118.6(9) . .
C21 O28 Co4 120.8(8) . .
C21 O28 Co1 123.0(8) . .
Co4 O28 Co1 97.5(4) . .
C21 O28 Co3 113.0(8) . .
Co4 O28 Co3 94.7(4) . .
Co1 O28 Co3 103.0(4) . .
O2 C1 O1 123.6(14) . .
O2 C1 C2 120.1(13) . .
O1 C1 C2 116.2(12) . .
C1 C2 C3 117.0(11) . .
O7 C3 C2 112.6(12) . .
O7 C3 C4 110.1(11) . .
C2 C3 C4 112.0(11) . .
O7 C3 C6 108.4(10) . .
C2 C3 C6 109.8(12) . .
C4 C3 C6 103.5(12) . .
C5 C4 C3 112.3(12) . .
O3 C5 O4 121.3(14) . .
O3 C5 C4 121.0(12) . .
O4 C5 C4 117.4(14) . .
O6 C6 O5 119.8(14) . .
O6 C6 C3 123.2(13) . .
O5 C6 C3 117.0(12) . .
O9 C7 O8 124.3(14) . .
O9 C7 C8 119.1(15) . .
O8 C7 C8 116.7(13) . .
C9 C8 C7 111.7(12) . .
O14 C9 C8 112.3(12) . .
O14 C9 C12 110.2(12) . .
C8 C9 C12 111.6(12) . .
O14 C9 C10 110.4(12) . .
C8 C9 C10 110.5(12) . .
C12 C9 C10 101.3(11) . .
C11 C10 C9 116.2(12) . .
O11 C11 O10 126.5(14) . .
O11 C11 C10 117.4(14) . .
O10 C11 C10 116.1(14) . .
O13 C12 O12 126.7(13) . .
O13 C12 C9 116.9(13) . .
O12 C12 C9 116.3(13) . .
O16 C13 O15 125.5(16) . .
O16 C13 C14 117.8(15) . .
O15 C13 C14 116.7(13) . .
C15 C14 C13 115.1(13) . .
O21 C15 C14 111.9(11) . .
O21 C15 C18 109.9(11) . .
C14 C15 C18 111.4(12) . .
O21 C15 C16 109.8(11) . .
C14 C15 C16 108.5(12) . .
C18 C15 C16 105.0(11) . .
C17 C16 C15 115.5(12) . .
O18 C17 O17 124.7(14) . .
O18 C17 C16 119.9(13) . .
O17 C17 C16 115.5(13) . .
O20 C18 O19 126.0(14) . .
O20 C18 C15 118.9(13) . .
O19 C18 C15 114.9(12) . .
O22 C19 O23 123.6(15) . .
O22 C19 C20 119.6(13) . .
O23 C19 C20 116.7(12) . .
C19 C20 C21 112.2(11) . .
O28 C21 C22 111.5(11) . .
O28 C21 C20 113.3(11) . .
C22 C21 C20 112.1(11) . .
O28 C21 C24 106.7(10) . .
C22 C21 C24 103.9(11) . .
C20 C21 C24 108.7(11) . .
C23 C22 C21 115.2(12) . .
O25 C23 O24 121.7(13) . .
O25 C23 C22 120.5(12) . .
O24 C23 C22 117.8(11) . .
O27 C24 O26 123.2(13) . .
O27 C24 C21 119.8(12) . .
O26 C24 C21 117.0(12) . .
N2 C25 N1 111.0(15) . .
C27 C26 N2 108.7(17) . .
N1 C27 C26 108.4(19) . .
N4 C28 N3 115.0(17) . .
C30 C29 N4 108.4(17) . .
C29 C30 N3 110.1(19) . .
N1 C31 C32 114.5(17) . .
C33 C32 C31 111.7(17) . .
C32 C33 C34 114.0(18) . .
N3 C34 C33 114.5(17) 1_566 .
N6 C35 N5 113.3(15) . .
C37 C36 N6 107.3(15) . .
N5 C37 C36 107.4(16) . .
N8 C38 N7 112.8(15) . .
N8 C39 C40 109.3(14) . .
N7 C40 C39 107.1(15) . .
N5 C41 C42 114.5(17) 1_665 .
C43 C42 C41 109.5(18) . .
C42 C43 C44 111.6(18) . .
N7 C44 C43 114.4(16) . .
N10 C45 N9 116.0(16) . .
C47 C46 N10 109.1(16) . .
C46 C47 N9 105.2(15) . .
N12 C48 N11 109.4(19) . .
C50 C49 N12 118(2) . .
C49 C50 N11 102(2) . .
C52 C51 N9 112(2) . 1_445
C51 C52 C53 115(2) . .
C54 C53 C52 113(2) . .
C53 C54 N11 110(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O7 2.111(9) .
Co1 O28 2.116(10) .
Co1 O12 2.116(11) .
Co1 O24 2.137(9) .
Co1 O1 2.170(10) .
Co1 O14 2.248(10) .
Co2 O7 2.093(10) .
Co2 O19 2.106(10) .
Co2 O3 2.106(9) .
Co2 O14 2.131(9) .
Co2 O8 2.192(11) .
Co2 O21 2.247(9) .
Co3 O14 2.080(10) .
Co3 O10 2.109(11) .
Co3 O21 2.110(9) .
Co3 O26 2.111(10) .
Co3 O15 2.148(10) .
Co3 O28 2.178(10) .
Co4 O5 2.071(10) .
Co4 O21 2.076(10) .
Co4 O28 2.105(10) .
Co4 O17 2.138(10) .
Co4 O22 2.205(10) .
Co4 O7 2.263(10) .
Co5 O31 2.102(11) .
Co5 N2 2.115(16) .
Co5 O1 2.144(9) .
Co5 O30 2.159(12) .
Co5 O29 2.175(11) .
Co5 O24 2.184(10) .
Co6 O32 2.128(12) .
Co6 O22 2.133(11) .
Co6 O17 2.134(10) .
Co6 O34 2.134(10) .
Co6 O33 2.137(11) .
Co6 N6 2.158(14) .
Co7 N8 2.091(13) .
Co7 O36 2.132(11) .
Co7 N10 2.137(15) .
Co7 O35 2.143(11) .
Co7 O8 2.157(9) .
Co7 O3 2.345(11) .
Co8 O38 2.071(13) .
Co8 N4 2.075(15) .
Co8 O15 2.173(11) .
Co8 N12 2.178(15) .
Co8 O37 2.185(13) .
Co8 O10 2.348(10) .
N1 C27 1.27(2) .
N1 C25 1.38(2) .
N1 C31 1.51(3) .
N2 C25 1.30(2) .
N2 C26 1.38(2) .
N3 C28 1.38(2) .
N3 C30 1.39(2) .
N3 C34 1.40(2) 1_544
N4 C28 1.29(2) .
N4 C29 1.43(2) .
N5 C37 1.33(2) .
N5 C35 1.34(2) .
N5 C41 1.48(2) 1_445
N6 C35 1.33(2) .
N6 C36 1.41(2) .
N7 C40 1.34(2) .
N7 C38 1.36(2) .
N7 C44 1.48(2) .
N8 C38 1.35(2) .
N8 C39 1.360(19) .
N9 C45 1.31(2) .
N9 C47 1.46(2) .
N9 C51 1.52(3) 1_665
N10 C45 1.30(2) .
N10 C46 1.45(2) .
N11 C48 1.34(3) .
N11 C50 1.38(3) .
N11 C54 1.54(3) .
N12 C49 1.32(2) .
N12 C48 1.34(2) .
O1 C1 1.321(18) .
O2 C1 1.223(18) .
O3 C5 1.292(18) .
O4 C5 1.302(18) .
O5 C6 1.350(17) .
O6 C6 1.217(18) .
O7 C3 1.446(16) .
O8 C7 1.279(19) .
O9 C7 1.233(18) .
O10 C11 1.307(19) .
O11 C11 1.235(19) .
O12 C12 1.258(18) .
O13 C12 1.214(18) .
O14 C9 1.411(18) .
O15 C13 1.293(19) .
O16 C13 1.244(18) .
O17 C17 1.330(17) .
O18 C17 1.230(18) .
O19 C18 1.300(17) .
O20 C18 1.220(17) .
O21 C15 1.451(16) .
O22 C19 1.245(17) .
O23 C19 1.268(17) .
O24 C23 1.338(16) .
O25 C23 1.236(16) .
O26 C24 1.292(17) .
O27 C24 1.267(16) .
O28 C21 1.451(15) .
C1 C2 1.54(2) .
C2 C3 1.54(2) .
C3 C4 1.565(19) .
C3 C6 1.57(2) .
C4 C5 1.52(2) .
C7 C8 1.54(2) .
C8 C9 1.53(2) .
C9 C12 1.597(19) .
C9 C10 1.62(2) .
C10 C11 1.53(2) .
C13 C14 1.56(2) .
C14 C15 1.523(19) .
C15 C18 1.57(2) .
C15 C16 1.59(2) .
C16 C17 1.53(2) .
C19 C20 1.56(2) .
C20 C21 1.56(2) .
C21 C22 1.54(2) .
C21 C24 1.579(18) .
C22 C23 1.515(19) .
C26 C27 1.36(3) .
C29 C30 1.32(2) .
C31 C32 1.65(3) .
C32 C33 1.46(3) .
C33 C34 1.55(3) .
C34 N3 1.40(2) 1_566
C36 C37 1.41(2) .
C39 C40 1.41(2) .
C41 N5 1.48(2) 1_665
C41 C42 1.61(3) .
C42 C43 1.50(3) .
C43 C44 1.57(3) .
C46 C47 1.35(3) .
C49 C50 1.28(3) .
C51 C52 1.49(4) .
C51 N9 1.52(3) 1_445
C52 C53 1.59(3) .
C53 C54 1.41(3) .
