#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:37:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179509 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/06/4340694.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_4340694
loop_
_publ_author_name
'Blacquiere, Johanna M.'
'Pegis, Michael L.'
'Raugei, Simone'
'Kaminsky, Werner'
'Forget, Amélie'
'Cook, Sarah A.'
'Taguchi, Taketo'
'Mayer, James M.'
_publ_section_title
;
 Synthesis and reactivity of tripodal complexes containing pendant bases.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9242
_journal_page_last               9253
_journal_paper_doi               10.1021/ic5013389
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '3(C15 H27 Co1 N4 O3), K3, 2(C3 H7 N O)'
_chemical_formula_sum            'C51 H95 Co3 K3 N14 O11'
_chemical_formula_weight         1374.5
_chemical_name_common            jb157
_chemical_name_systematic
;
 jb157
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-04-28T16:20:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.679(6)
_cell_angle_beta                 90.391(5)
_cell_angle_gamma                102.034(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4438(9)
_cell_length_b                   18.0953(16)
_cell_length_c                   18.3368(13)
_cell_measurement_reflns_used    217
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3314.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2881
_diffrn_reflns_av_unetI/netI     0.2454
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            100643
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.9072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         12077
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.2159
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0717P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.134
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                5195
_reflns_number_total             12077
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic5013389_si_001.cif
_cod_data_source_block           jb157
_cod_depositor_comments
'Adding full bibliography for 4340692--4340695.cif.'
_cod_database_code               4340694
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.059(2) 0.4084(11) 0.8345(10) 0.031(5) Uani 0.5 1 d P A 1
H1A H 0.032 0.3613 0.7949 0.037 Uiso 0.5 1 d PR A 1
H1B H 0.155 0.4259 0.8343 0.037 Uiso 0.5 1 d PR A 1
C4 C -0.2920(16) 0.3404(9) 0.9798(9) 0.030(3) Uani 0.5 1 d PDU A 1
H4A H -0.325 0.3776 0.9559 0.036 Uiso 0.5 1 calc PR A 1
H4B H -0.2778 0.3623 1.0339 0.036 Uiso 0.5 1 calc PR A 1
C5 C -0.390(2) 0.2650(12) 0.9665(13) 0.050(5) Uani 0.5 1 d PDU A 1
H5A H -0.3976 0.2414 0.9132 0.075 Uiso 0.5 1 calc PR A 1
H5B H -0.4753 0.274 0.9832 0.075 Uiso 0.5 1 calc PR A 1
H5C H -0.3607 0.2302 0.9945 0.075 Uiso 0.5 1 calc PR A 1
C6 C -0.0300(18) 0.4717(11) 0.7399(9) 0.026(5) Uani 0.5 1 d PU A 1
H6A H 0.0504 0.4664 0.7128 0.031 Uiso 0.5 1 d PR A 1
H6B H -0.0514 0.5212 0.7347 0.031 Uiso 0.5 1 d PR A 1
C11 C 0.0509(16) 0.5497(9) 0.8638(9) 0.020(4) Uani 0.5 1 d P A 1
H11A H 0.0803 0.5438 0.9133 0.024 Uiso 0.5 1 d PR A 1
H11B H 0.128 0.5752 0.8402 0.024 Uiso 0.5 1 d PR A 1
C2 C 0.0270(9) 0.3907(5) 0.9049(5) 0.038(2) Uani 1 1 d . . .
H2C H 0.0433 0.3427 0.8733 0.045 Uiso 0.5 1 d PR A 2
H2D H 0.0725 0.3976 0.9542 0.045 Uiso 0.5 1 d PR A 2
H2A H 0.0756 0.4321 0.9454 0.045 Uiso 0.5 1 d PR . .
H2B H 0.0533 0.3419 0.9082 0.045 Uiso 0.5 1 d PR . .
C3 C -0.1665(10) 0.3267(6) 0.9476(5) 0.044(3) Uani 1 1 d . . .
C7 C -0.1443(9) 0.4033(5) 0.7034(5) 0.038(3) Uani 1 1 d . . .
H7C H -0.1504 0.4443 0.6759 0.045 Uiso 0.5 1 d PR A 2
H7D H -0.1555 0.354 0.6664 0.045 Uiso 0.5 1 d PR A 2
H7A H -0.1761 0.4131 0.656 0.045 Uiso 0.5 1 d PR . .
H7B H -0.1131 0.3543 0.6922 0.045 Uiso 0.5 1 d PR . .
C8 C -0.3684(9) 0.3570(5) 0.7277(5) 0.034(2) Uani 1 1 d . . .
C9 C -0.4782(9) 0.3488(6) 0.7797(4) 0.043(3) Uani 1 1 d . A .
H9A H -0.5086 0.2935 0.781 0.051 Uiso 1 1 calc R . .
H9B H -0.445 0.3768 0.8306 0.051 Uiso 1 1 calc R . .
C10 C -0.5917(11) 0.3793(6) 0.7572(6) 0.065(3) Uani 1 1 d . . .
H10A H -0.5643 0.4351 0.7604 0.097 Uiso 1 1 calc R A .
H10B H -0.6632 0.369 0.7906 0.097 Uiso 1 1 calc R . .
H10C H -0.6221 0.3537 0.7058 0.097 Uiso 1 1 calc R . .
C12 C -0.0497(9) 0.5989(5) 0.8727(5) 0.033(2) Uani 1 1 d . . .
H12C H 0.0122 0.6143 0.9169 0.04 Uiso 0.5 1 d PR A 2
H12D H -0.0655 0.6467 0.8594 0.04 Uiso 0.5 1 d PR A 2
H12A H -0.0189 0.6452 0.9127 0.04 Uiso 0.5 1 d PR . .
H12B H -0.0624 0.6162 0.8258 0.04 Uiso 0.5 1 d PR . .
C13 C -0.2546(9) 0.5965(5) 0.9264(4) 0.030(2) Uani 1 1 d . . .
C14 C -0.3852(9) 0.5512(5) 0.9442(5) 0.040(3) Uani 1 1 d . A .
H14A H -0.385 0.4953 0.9325 0.048 Uiso 1 1 calc R . .
H14B H -0.3987 0.5663 0.998 0.048 Uiso 1 1 calc R . .
C15 C -0.4958(9) 0.5658(6) 0.8997(6) 0.054(3) Uani 1 1 d . . .
H15A H -0.4952 0.6212 0.9107 0.081 Uiso 1 1 calc R A .
H15B H -0.5795 0.5371 0.9132 0.081 Uiso 1 1 calc R . .
H15C H -0.4845 0.5487 0.8464 0.081 Uiso 1 1 calc R . .
C16 C 0.0914(7) -0.0815(5) 0.5994(4) 0.023(2) Uani 1 1 d . . .
H16A H 0.0649 -0.0797 0.548 0.028 Uiso 1 1 calc R . .
H16B H 0.0992 -0.135 0.6 0.028 Uiso 1 1 calc R . .
C17 C 0.2219(7) -0.0270(4) 0.6225(4) 0.020(2) Uani 1 1 d . . .
H17A H 0.261 -0.0399 0.6664 0.024 Uiso 1 1 calc R . .
H17B H 0.2823 -0.0328 0.5814 0.024 Uiso 1 1 calc R . .
C18 C 0.2969(8) 0.1094(5) 0.6264(4) 0.0196(19) Uani 1 1 d U . .
C19 C 0.2773(8) 0.1901(4) 0.6446(4) 0.022(2) Uani 1 1 d . . .
H19A H 0.3605 0.2253 0.6661 0.026 Uiso 1 1 calc R . .
H19B H 0.2108 0.1941 0.6826 0.026 Uiso 1 1 calc R . .
C20 C 0.2325(8) 0.2151(5) 0.5758(4) 0.028(2) Uani 1 1 d . . .
H20A H 0.2942 0.2069 0.5364 0.043 Uiso 1 1 calc R . .
H20B H 0.2295 0.2699 0.5886 0.043 Uiso 1 1 calc R . .
H20C H 0.1449 0.1844 0.5581 0.043 Uiso 1 1 calc R . .
C21 C -0.0013(8) -0.0851(5) 0.7221(4) 0.024(2) Uani 1 1 d . . .
H21A H 0.0913 -0.084 0.7352 0.029 Uiso 1 1 calc R . .
H21B H -0.0518 -0.1388 0.7166 0.029 Uiso 1 1 calc R . .
C22 C -0.0564(8) -0.0315(5) 0.7846(4) 0.023(2) Uani 1 1 d . . .
H22A H -0.1533 -0.0433 0.7794 0.028 Uiso 1 1 calc R . .
H22B H -0.03 -0.0394 0.8339 0.028 Uiso 1 1 calc R . .
C23 C 0.0196(7) 0.1018(5) 0.8421(4) 0.0184(19) Uani 1 1 d . A .
C24 C 0.0761(8) 0.1832(4) 0.8351(4) 0.020(2) Uani 1 1 d . . .
H24A H 0.028 0.2185 0.8664 0.024 Uiso 1 1 calc R . .
H24B H 0.0642 0.1876 0.7826 0.024 Uiso 1 1 calc R . .
C25 C 0.2222(8) 0.2079(5) 0.8590(4) 0.028(2) Uani 1 1 d . . .
H25A H 0.2348 0.2014 0.9101 0.043 Uiso 1 1 calc R . .
H25B H 0.254 0.2623 0.8567 0.043 Uiso 1 1 calc R . .
H25C H 0.2712 0.1759 0.8254 0.043 Uiso 1 1 calc R . .
C26 C -0.1433(8) -0.0824(5) 0.6150(4) 0.026(2) Uani 1 1 d . . .
H26A H -0.2089 -0.0832 0.6537 0.031 Uiso 1 1 calc R . .
H26B H -0.156 -0.1351 0.5838 0.031 Uiso 1 1 calc R . .
C27 C -0.1643(8) -0.0266(4) 0.5668(4) 0.0184(19) Uani 1 1 d . . .
H27A H -0.1186 -0.0367 0.5198 0.022 Uiso 1 1 calc R . .
H27B H -0.259 -0.0339 0.554 0.022 Uiso 1 1 calc R . .
C28 C -0.1758(8) 0.1071(5) 0.6001(4) 0.021(2) Uani 1 1 d . A .
C29 C -0.1254(8) 0.1866(4) 0.6476(4) 0.021(2) Uani 1 1 d . . .
H29A H -0.1326 0.2262 0.6185 0.025 Uiso 1 1 calc R . .
H29B H -0.0317 0.1929 0.6624 0.025 Uiso 1 1 calc R . .
C30 C -0.2048(8) 0.1985(5) 0.7180(4) 0.028(2) Uani 1 1 d . . .
H30A H -0.2968 0.1946 0.7033 0.042 Uiso 1 1 calc R . .
H30B H -0.1694 0.2497 0.7491 0.042 Uiso 1 1 calc R . .
H30C H -0.1989 0.1587 0.7462 0.042 Uiso 1 1 calc R . .
C31 C -0.3400(7) 0.0622(4) 0.8713(4) 0.021(2) Uani 1 1 d . . .
H31A H -0.3226 0.1162 0.8997 0.025 Uiso 1 1 calc R . .
H31B H -0.2798 0.0592 0.8298 0.025 Uiso 1 1 calc R . .
C32 C -0.3163(8) 0.0091(4) 0.9218(4) 0.023(2) Uani 1 1 d . . .
H32A H -0.221 0.0163 0.9326 0.028 Uiso 1 1 calc R . .
H32B H -0.3582 0.0221 0.9696 0.028 Uiso 1 1 calc R . .
C33 C -0.3110(8) -0.1242(5) 0.9015(4) 0.022(2) Uani 1 1 d . . .
C34 C -0.3620(8) -0.2065(5) 0.8613(4) 0.028(2) Uani 1 1 d . . .
H34A H -0.4502 -0.2117 0.8382 0.033 Uiso 1 1 calc R . .
H34B H -0.3698 -0.2409 0.8975 0.033 Uiso 1 1 calc R . .
C35 C -0.2699(9) -0.2304(5) 0.8014(4) 0.039(3) Uani 1 1 d . . .
H35A H -0.2724 -0.2015 0.7619 0.059 Uiso 1 1 calc R . .
H35B H -0.2977 -0.2859 0.7804 0.059 Uiso 1 1 calc R . .
H35C H -0.1804 -0.2192 0.8234 0.059 Uiso 1 1 calc R . .
C36 C -0.5732(8) 0.0628(5) 0.8959(4) 0.025(2) Uani 1 1 d . . .
H36A H -0.5808 0.1162 0.8948 0.03 Uiso 1 1 calc R . .
H36B H -0.5419 0.062 0.9468 0.03 Uiso 1 1 calc R . .
C37 C -0.7062(8) 0.0086(4) 0.8771(4) 0.024(2) Uani 1 1 d . . .
H37A H -0.7621 0.0154 0.9203 0.029 Uiso 1 1 calc R . .
H37B H -0.7497 0.0209 0.8343 0.029 Uiso 1 1 calc R . .
C38 C -0.7901(8) -0.1252(5) 0.8717(4) 0.0207(19) Uani 1 1 d U . .
C39 C -0.7754(9) -0.2083(5) 0.8467(5) 0.030(2) Uani 1 1 d . . .
H39A H -0.8037 -0.2373 0.8862 0.036 Uiso 1 1 calc R . .
H39B H -0.6821 -0.2092 0.8383 0.036 Uiso 1 1 calc R . .
C40 C -0.8584(9) -0.2474(5) 0.7744(5) 0.044(3) Uani 1 1 d . . .
H40A H -0.9506 -0.2461 0.7826 0.067 Uiso 1 1 calc R . .
H40B H -0.8493 -0.3011 0.7596 0.067 Uiso 1 1 calc R . .
H40C H -0.8282 -0.2197 0.7348 0.067 Uiso 1 1 calc R . .
C41 C -0.4956(8) 0.0619(4) 0.7689(4) 0.022(2) Uani 1 1 d . . .
H41A H -0.4484 0.116 0.7721 0.026 Uiso 1 1 calc R . .
H41B H -0.5899 0.0587 0.7583 0.026 Uiso 1 1 calc R . .
C42 C -0.4427(8) 0.0083(4) 0.7056(4) 0.0203(19) Uani 1 1 d U . .
H42A H -0.4726 0.0156 0.6567 0.024 Uiso 1 1 calc R . .
H42B H -0.3457 0.0209 0.709 0.024 Uiso 1 1 calc R . .
C43 C -0.5086(8) -0.1266(5) 0.6498(4) 0.022(2) Uani 1 1 d . . .
C44 C -0.5561(9) -0.2089(5) 0.6566(4) 0.032(2) Uani 1 1 d . . .
H44A H -0.6469 -0.2276 0.6348 0.039 Uiso 1 1 calc R . .
H44B H -0.5578 -0.2112 0.71 0.039 Uiso 1 1 calc R . .
C45 C -0.4698(9) -0.2630(5) 0.6172(5) 0.045(3) Uani 1 1 d . . .
H45A H -0.4708 -0.2628 0.5638 0.067 Uiso 1 1 calc R . .
H45B H -0.5041 -0.3156 0.6243 0.067 Uiso 1 1 calc R . .
H45C H -0.3796 -0.2449 0.6385 0.067 Uiso 1 1 calc R . .
C56 C 0.0256(11) 0.4304(7) 0.4167(7) 0.087(4) Uani 1 1 d . . .
H56A H -0.0411 0.4585 0.4069 0.13 Uiso 1 1 calc R . .
H56B H 0.0589 0.4078 0.3694 0.13 Uiso 1 1 calc R . .
H56C H 0.0979 0.4661 0.4482 0.13 Uiso 1 1 calc R . .
C57 C 0.0545(11) 0.3260(7) 0.4806(7) 0.082(4) Uani 1 1 d . . .
H57A H 0.0908 0.297 0.4375 0.123 Uiso 1 1 calc R . .
H57B H 0.0058 0.2899 0.5091 0.123 Uiso 1 1 calc R . .
H57C H 0.1261 0.3619 0.5124 0.123 Uiso 1 1 calc R . .
C58 C -0.1608(11) 0.3524(6) 0.4656(6) 0.050(3) Uani 1 1 d . . .
H58 H -0.2117 0.385 0.4505 0.06 Uiso 1 1 calc R . .
C59 C -0.5990(11) 0.4647(7) 0.3387(7) 0.071(4) Uani 1 1 d . . .
H59A H -0.5791 0.4213 0.3025 0.106 Uiso 1 1 calc R . .
H59B H -0.6297 0.5001 0.3121 0.106 Uiso 1 1 calc R . .
H59C H -0.6675 0.4453 0.3705 0.106 Uiso 1 1 calc R . .
C60 C -0.4923(14) 0.5720(7) 0.4460(6) 0.094(5) Uani 1 1 d . . .
H60A H -0.519 0.6121 0.4244 0.141 Uiso 1 1 calc R . .
H60B H -0.4078 0.5933 0.4738 0.141 Uiso 1 1 calc R . .
H60C H -0.5585 0.554 0.4797 0.141 Uiso 1 1 calc R . .
C61 C -0.3687(14) 0.4829(7) 0.3738(7) 0.072(4) Uani 1 1 d . . .
H61 H -0.3693 0.4396 0.3345 0.086 Uiso 1 1 calc R . .
N1 N -0.0055(7) 0.4720(4) 0.8169(4) 0.0294(18) Uani 1 1 d . . .
N2 N -0.1115(7) 0.3819(4) 0.9148(4) 0.0291(18) Uani 1 1 d . A .
N3 N -0.2513(7) 0.3973(4) 0.7542(3) 0.0307(19) Uani 1 1 d . A .
N4 N -0.1728(7) 0.5537(4) 0.8924(4) 0.0290(18) Uani 1 1 d . A .
N5 N -0.0096(6) -0.0595(3) 0.6512(3) 0.0166(15) Uani 1 1 d . . .
N6 N 0.2056(6) 0.0538(4) 0.6412(3) 0.0208(16) Uani 1 1 d . . .
N7 N -0.0043(6) 0.0483(4) 0.7784(3) 0.0198(16) Uani 1 1 d . . .
N8 N -0.1127(6) 0.0526(4) 0.6076(3) 0.0171(15) Uani 1 1 d . . .
N9 N -0.4772(6) 0.0387(4) 0.8412(3) 0.0167(15) Uani 1 1 d U . .
N10 N -0.3710(6) -0.0715(4) 0.8855(3) 0.0178(16) Uani 1 1 d . . .
N11 N -0.6903(7) -0.0714(4) 0.8585(3) 0.0217(17) Uani 1 1 d . . .
N12 N -0.4910(6) -0.0722(4) 0.7121(3) 0.0191(16) Uani 1 1 d . . .
N13 N -0.0326(9) 0.3688(5) 0.4550(5) 0.054(2) Uani 1 1 d . . .
N14 N -0.4794(10) 0.5062(5) 0.3853(5) 0.060(3) Uani 1 1 d . . .
O1 O -0.1107(6) 0.2798(4) 0.9717(3) 0.0392(16) Uani 1 1 d . A .
O2 O -0.2327(6) 0.6683(3) 0.9432(3) 0.0337(16) Uani 1 1 d . . .
O3 O -0.3927(6) 0.3241(3) 0.6594(3) 0.0403(17) Uani 1 1 d . A .
O4 O 0.4044(5) 0.1005(3) 0.5965(3) 0.0240(14) Uani 1 1 d . . .
O5 O 0.0005(5) 0.0899(3) 0.9062(3) 0.0236(14) Uani 1 1 d . A .
O6 O -0.2768(5) 0.0970(3) 0.5567(3) 0.0235(14) Uani 1 1 d . A .
O7 O -0.2141(5) -0.1106(3) 0.9481(3) 0.0270(14) Uani 1 1 d . . .
O8 O -0.8934(5) -0.1138(3) 0.9009(3) 0.0266(14) Uani 1 1 d . . .
O9 O -0.4911(5) -0.1135(3) 0.5851(3) 0.0228(14) Uani 1 1 d . . .
O10 O -0.2181(7) 0.3004(4) 0.4925(4) 0.063(2) Uani 1 1 d . A .
O11 O -0.2648(9) 0.5125(5) 0.4097(6) 0.109(4) Uani 1 1 d . . .
K1 K -0.40656(18) 0.20578(10) 0.54815(9) 0.0230(5) Uani 1 1 d . . .
K2 K -0.5 0 0.5 0.0199(6) Uani 1 2 d S . .
K3 K 0 0 1 0.0207(6) Uani 1 2 d S . .
K4 K 0.05122(17) 0.20528(10) 1.02465(9) 0.0212(5) Uani 1 1 d . . .
Co1 Co -0.19064(12) 0.44383(7) 0.85907(6) 0.0264(3) Uani 1 1 d . A .
Co2 Co 0.03283(11) 0.06006(6) 0.67781(5) 0.0176(3) Uani 1 1 d . . .
Co3 Co -0.52031(11) -0.08070(6) 0.81666(5) 0.0185(3) Uani 1 1 d . . .
C6A C -0.011(2) 0.4223(13) 0.7408(11) 0.049(6) Uani 0.5 1 d P A 2
H6A1 H 0.0541 0.4476 0.7097 0.059 Uiso 0.5 1 d PR A 2
H6A2 H 0.0124 0.3733 0.7458 0.059 Uiso 0.5 1 d PR A 2
C11A C 0.017(2) 0.5532(11) 0.8073(14) 0.051(6) Uani 0.5 1 d P A 2
H11C H -0.0254 0.5545 0.7592 0.061 Uiso 0.5 1 d PR A 2
H11D H 0.1117 0.5757 0.807 0.061 Uiso 0.5 1 d PR A 2
C1A C 0.089(2) 0.4606(14) 0.8664(12) 0.048(6) Uani 0.5 1 d P A 2
H1A1 H 0.1143 0.5082 0.9056 0.057 Uiso 0.5 1 d PR A 2
H1A2 H 0.1681 0.4511 0.8402 0.057 Uiso 0.5 1 d PR A 2
C4A C -0.3263(16) 0.2971(10) 0.9374(8) 0.020(3) Uani 0.5 1 d PDU A 2
H4A1 H -0.366 0.3412 0.9329 0.024 Uiso 0.5 1 calc PR A 2
H4A2 H -0.3489 0.2576 0.8907 0.024 Uiso 0.5 1 calc PR A 2
C5A C -0.3853(19) 0.2624(11) 1.0036(9) 0.032(4) Uani 0.5 1 d PDU A 2
H5D H -0.3563 0.2143 1.0039 0.048 Uiso 0.5 1 calc PR A 2
H5E H -0.4812 0.2515 0.9981 0.048 Uiso 0.5 1 calc PR A 2
H5F H -0.3557 0.2993 1.0505 0.048 Uiso 0.5 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
C2 C1 N1 112.9(12) . .
C2 C1 H1A 109.7 . .
N1 C1 H1A 109.3 . .
C2 C1 H1B 108.4 . .
N1 C1 H1B 108.5 . .
H1A C1 H1B 107.8 . .
N1 C1 H2C 144.7 . .
H1A C1 H2C 74.5 . .
H1B C1 H2C 103.1 . .
C2 C1 H1A2 109 . .
N1 C1 H1A2 91.5 . .
H1A C1 H1A2 123.2 . .
H2C C1 H1A2 116.3 . .
C3 C4 C5 108.7(15) . .
C3 C4 H4A 109.9 . .
C5 C4 H4A 109.9 . .
C3 C4 H4B 109.9 . .
C5 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
N1 C6 C7 111.6(13) . .
N1 C6 H6A 109.1 . .
C7 C6 H6A 108.7 . .
N1 C6 H6B 110 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 107.8 . .
N1 C6 H6A1 104.8 . .
C7 C6 H6A1 97 . .
H6B C6 H6A1 123.2 . .
N1 C6 H11C 89.6 . .
C7 C6 H11C 130.1 . .
H6A C6 H11C 105.4 . .
H6A1 C6 H11C 121.4 . .
N1 C11 C12 110.3(11) . .
N1 C11 H11A 109.4 . .
C12 C11 H11A 109.8 . .
N1 C11 H11B 109.7 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
N1 C11 H12C 141.4 . .
H11A C11 H12C 76 . .
H11B C11 H12C 104.1 . .
N1 C11 H11D 93.2 . .
C12 C11 H11D 97.7 . .
H11A C11 H11D 134.4 . .
H12C C11 H11D 110.2 . .
N1 C11 H1A1 84.5 . .
C12 C11 H1A1 139.9 . .
H11B C11 H1A1 99 . .
H12C C11 H1A1 108.1 . .
H11D C11 H1A1 119.1 . .
C1 C2 N2 110.8(11) . .
N2 C2 C1A 114.1(10) . .
C1 C2 H2C 73.9 . .
N2 C2 H2C 108.9 . .
C1A C2 H2C 107.7 . .
C1 C2 H2D 137.4 . .
N2 C2 H2D 108.7 . .
C1A C2 H2D 109.6 . .
H2C C2 H2D 107.6 . .
C1 C2 H2A 110.2 . .
N2 C2 H2A 109.5 . .
C1A C2 H2A 74.1 . .
H2C C2 H2A 136.3 . .
C1 C2 H2B 109.1 . .
N2 C2 H2B 109.2 . .
C1A C2 H2B 133 . .
H2D C2 H2B 71.4 . .
H2A C2 H2B 108 . .
O1 C3 N2 126.9(9) . .
O1 C3 C4 118.3(11) . .
N2 C3 C4 111.6(10) . .
O1 C3 C4A 112.9(10) . .
N2 C3 C4A 118.0(9) . .
N3 C7 C6A 114.3(10) . .
N3 C7 C6 109.3(9) . .
N3 C7 H7C 108.7 . .
C6A C7 H7C 107.8 . .
C6 C7 H7C 76.3 . .
N3 C7 H7D 108.8 . .
C6A C7 H7D 109.4 . .
C6 C7 H7D 137.9 . .
H7C C7 H7D 107.6 . .
N3 C7 H7A 109.5 . .
C6A C7 H7A 131.6 . .
C6 C7 H7A 109.4 . .
H7D C7 H7A 73.5 . .
N3 C7 H7B 110.2 . .
C6A C7 H7B 75.1 . .
C6 C7 H7B 110.3 . .
H7C C7 H7B 135.2 . .
H7A C7 H7B 108.2 . .
O3 C8 N3 122.8(8) . .
O3 C8 C9 118.0(8) . .
N3 C8 C9 119.3(8) . .
C10 C9 C8 112.7(8) . .
C10 C9 H9A 109.1 . .
C8 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
C8 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N4 C12 C11 108.8(9) . .
N4 C12 C11A 113.3(9) . .
N4 C12 H12C 108.6 . .
C11 C12 H12C 70 . .
C11A C12 H12C 107.9 . .
N4 C12 H12D 109.5 . .
C11 C12 H12D 139.9 . .
C11A C12 H12D 109.7 . .
H12C C12 H12D 107.6 . .
N4 C12 H12A 109.7 . .
C11 C12 H12A 109.5 . .
C11A C12 H12A 134.6 . .
N4 C12 H12B 110.6 . .
C11 C12 H12B 110.1 . .
C11A C12 H12B 69.4 . .
H12C C12 H12B 138 . .
H12A C12 H12B 108.3 . .
O2 C13 N4 126.1(9) . .
O2 C13 C14 118.6(8) . .
N4 C13 C14 115.3(8) . .
C15 C14 C13 110.9(8) . .
C15 C14 H14A 109.5 . .
C13 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 108 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N5 C16 C17 110.0(6) . .
N5 C16 H16A 109.7 . .
C17 C16 H16A 109.7 . .
N5 C16 H16B 109.7 . .
C17 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
N6 C17 C16 110.5(6) . .
N6 C17 H17A 109.6 . .
C16 C17 H17A 109.6 . .
N6 C17 H17B 109.6 . .
C16 C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
O4 C18 N6 125.2(7) . .
O4 C18 C19 115.8(7) . .
N6 C18 C19 119.1(7) . .
C18 C19 C20 111.7(6) . .
C18 C19 H19A 109.3 . .
C20 C19 H19A 109.3 . .
C18 C19 H19B 109.3 . .
C20 C19 H19B 109.3 . .
H19A C19 H19B 107.9 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N5 C21 C22 110.0(6) . .
N5 C21 H21A 109.7 . .
C22 C21 H21A 109.7 . .
N5 C21 H21B 109.7 . .
C22 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
N7 C22 C21 108.2(6) . .
N7 C22 H22A 110.1 . .
C21 C22 H22A 110.1 . .
N7 C22 H22B 110.1 . .
C21 C22 H22B 110.1 . .
H22A C22 H22B 108.4 . .
O5 C23 N7 126.1(7) . .
O5 C23 C24 117.3(6) . .
N7 C23 C24 116.5(7) . .
N7 C23 K4 167.1(6) . .
C24 C23 K4 76.3(4) . .
C23 C24 C25 112.0(7) . .
C23 C24 H24A 109.2 . .
C25 C24 H24A 109.2 . .
C23 C24 H24B 109.2 . .
C25 C24 H24B 109.2 . .
H24A C24 H24B 107.9 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N5 C26 C27 110.9(6) . .
N5 C26 H26A 109.4 . .
C27 C26 H26A 109.4 . .
N5 C26 H26B 109.5 . .
C27 C26 H26B 109.4 . .
H26A C26 H26B 108 . .
N8 C27 C26 109.1(6) . .
N8 C27 H27A 109.9 . .
C26 C27 H27A 109.9 . .
N8 C27 H27B 109.9 . .
C26 C27 H27B 109.9 . .
H27A C27 H27B 108.3 . .
O6 C28 N8 124.9(7) . .
O6 C28 C29 117.9(7) . .
N8 C28 C29 117.1(7) . .
N8 C28 K1 163.4(5) . .
C29 C28 K1 79.3(4) . .
C28 C29 C30 110.3(6) . .
C28 C29 H29A 109.6 . .
C30 C29 H29A 109.6 . .
C28 C29 H29B 109.6 . .
C30 C29 H29B 109.6 . .
H29A C29 H29B 108.1 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N9 C31 C32 109.3(6) . .
N9 C31 H31A 109.8 . .
C32 C31 H31A 109.8 . .
N9 C31 H31B 109.8 . .
C32 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
N10 C32 C31 109.8(6) . .
N10 C32 H32A 109.7 . .
C31 C32 H32A 109.7 . .
N10 C32 H32B 109.7 . .
C31 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
O7 C33 N10 125.0(7) . .
O7 C33 C34 117.7(7) . .
N10 C33 C34 117.2(7) . .
C33 C34 C35 110.4(7) . .
C33 C34 H34A 109.6 . .
C35 C34 H34A 109.6 . .
C33 C34 H34B 109.6 . .
C35 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N9 C36 C37 110.1(6) . .
N9 C36 H36A 109.6 . .
C37 C36 H36A 109.6 . .
N9 C36 H36B 109.6 . .
C37 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
N11 C37 C36 109.8(7) . .
N11 C37 H37A 109.7 . .
C36 C37 H37A 109.7 . .
N11 C37 H37B 109.7 . .
C36 C37 H37B 109.7 . .
H37A C37 H37B 108.2 . .
O8 C38 N11 126.3(8) . .
O8 C38 C39 118.0(8) . .
N11 C38 C39 115.7(7) . .
C38 C39 C40 110.5(7) . .
C38 C39 H39A 109.5 . .
C40 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 108.1 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N9 C41 C42 109.9(6) . .
N9 C41 H41A 109.7 . .
C42 C41 H41A 109.7 . .
N9 C41 H41B 109.7 . .
C42 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
N12 C42 C41 109.1(6) . .
N12 C42 H42A 109.9 . .
C41 C42 H42A 109.9 . .
N12 C42 H42B 109.9 . .
C41 C42 H42B 109.9 . .
H42A C42 H42B 108.3 . .
O9 C43 N12 124.5(8) . .
O9 C43 C44 117.6(7) . .
N12 C43 C44 117.8(7) . .
C43 C44 C45 113.0(7) . .
C43 C44 H44A 109 . .
C45 C44 H44A 109 . .
C43 C44 H44B 109 . .
C45 C44 H44B 109 . .
H44A C44 H44B 107.8 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N13 C56 H56A 109.5 . .
N13 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N13 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N13 C57 H57A 109.5 . .
N13 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N13 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O10 C58 N13 126.2(11) . .
O10 C58 H58 116.9 . .
N13 C58 H58 116.9 . .
N14 C59 H59A 109.5 . .
N14 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N14 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N14 C60 H60A 109.5 . .
N14 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N14 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O11 C61 N14 125.2(13) . .
O11 C61 H61 117.4 . .
N14 C61 H61 117.4 . .
C1A N1 C6 142.0(13) . .
C1A N1 C11A 112.6(14) . .
C6 N1 C11A 71.4(12) . .
C1A N1 C11 74.1(12) . .
C6 N1 C11 114.6(11) . .
C1A N1 C6A 113.6(14) . .
C11A N1 C6A 106.8(14) . .
C11 N1 C6A 144.6(13) . .
C6 N1 C1 117.2(11) . .
C11A N1 C1 145.6(13) . .
C11 N1 C1 113.1(12) . .
C6A N1 C1 80.0(12) . .
C1A N1 Co1 108.6(10) . .
C6 N1 Co1 105.2(9) . .
C11A N1 Co1 108.3(8) . .
C11 N1 Co1 102.7(7) . .
C6A N1 Co1 106.7(9) . .
C1 N1 Co1 101.5(8) . .
C3 N2 C2 116.6(8) . .
C3 N2 Co1 130.1(6) . .
C2 N2 Co1 112.1(6) . .
C8 N3 C7 118.8(7) . .
C8 N3 Co1 128.6(6) . .
C7 N3 Co1 112.3(5) . .
C13 N4 C12 114.3(7) . .
C13 N4 Co1 132.2(6) . .
C12 N4 Co1 113.3(5) . .
C21 N5 C26 113.3(6) . .
C21 N5 C16 112.6(6) . .
C26 N5 C16 112.4(6) . .
C21 N5 Co2 106.2(4) . .
C26 N5 Co2 105.7(5) . .
C16 N5 Co2 105.9(5) . .
C18 N6 C17 120.0(6) . .
C18 N6 Co2 128.1(6) . .
C17 N6 Co2 111.6(5) . .
C23 N7 C22 117.1(6) . .
C23 N7 Co2 129.0(6) . .
C22 N7 Co2 113.7(4) . .
C28 N8 C27 118.8(6) . .
C28 N8 Co2 128.0(5) . .
C27 N8 Co2 112.7(5) . .
C31 N9 C36 113.6(5) . .
C31 N9 C41 112.9(6) . .
C36 N9 C41 111.8(6) . .
C31 N9 Co3 105.9(4) . .
C36 N9 Co3 106.5(5) . .
C41 N9 Co3 105.4(4) . .
C33 N10 C32 116.8(6) . .
C33 N10 Co3 131.1(5) . .
C32 N10 Co3 111.9(5) . .
C38 N11 C37 116.7(7) . .
C38 N11 Co3 130.6(6) . .
C37 N11 Co3 112.7(5) . .
C43 N12 C42 117.9(6) . .
C43 N12 Co3 130.4(6) . .
C42 N12 Co3 111.7(4) . .
C58 N13 C57 121.2(9) . .
C58 N13 C56 121.6(10) . .
C57 N13 C56 117.2(9) . .
C61 N14 C59 120.1(10) . .
C61 N14 C60 122.7(11) . .
C59 N14 C60 117.2(10) . .
C3 O1 K4 167.8(7) . .
C13 O2 K4 145.1(6) . 2_567
C8 O3 K1 152.0(6) . .
C18 O4 K2 140.6(5) . 1_655
C18 O4 K1 129.4(5) . 1_655
K2 O4 K1 83.51(15) 1_655 1_655
C23 O5 K3 148.8(5) . .
C23 O5 K4 121.0(5) . .
K3 O5 K4 85.84(14) . .
C28 O6 K1 123.9(5) . .
C28 O6 K2 145.1(5) . .
K1 O6 K2 84.49(15) . .
C33 O7 K3 139.9(5) . .
C33 O7 K4 130.1(5) . 2_557
K3 O7 K4 81.90(15) . 2_557
C38 O8 K4 127.1(5) . 2_457
C38 O8 K3 142.3(5) . 1_455
K4 O8 K3 80.24(14) 2_457 1_455
C43 O9 K1 128.2(5) . 2_456
C43 O9 K2 141.9(5) . .
K1 O9 K2 79.70(13) 2_456 .
C58 O10 K1 162.3(8) . .
O3 K1 O6 120.57(17) . .
O3 K1 O10 84.7(2) . .
O6 K1 O10 98.0(2) . .
O3 K1 O4 99.56(18) . 1_455
O6 K1 O4 79.20(17) . 1_455
O10 K1 O4 175.7(2) . 1_455
O3 K1 O9 153.72(18) . 2_456
O6 K1 O9 85.30(16) . 2_456
O10 K1 O9 96.87(18) . 2_456
O4 K1 O9 79.61(16) 1_455 2_456
O3 K1 C28 104.24(18) . .
O10 K1 C28 90.6(2) . .
O4 K1 C28 87.63(18) 1_455 .
O9 K1 C28 101.97(17) 2_456 .
O3 K1 K2 142.62(15) . .
O10 K1 K2 128.68(17) . .
C28 K1 K2 64.58(14) . .
O4 K2 O4 180.00(18) 1_455 2_556
O4 K2 O6 99.46(15) 1_455 2_456
O4 K2 O6 80.54(15) 2_556 2_456
O4 K2 O6 80.54(15) 1_455 .
O4 K2 O6 99.46(15) 2_556 .
O6 K2 O6 180.0(3) 2_456 .
O4 K2 O9 100.50(15) 1_455 .
O4 K2 O9 79.50(15) 2_556 .
O6 K2 O9 82.81(15) 2_456 .
O6 K2 O9 97.19(15) . .
O4 K2 O9 79.50(15) 1_455 2_456
O4 K2 O9 100.50(15) 2_556 2_456
O6 K2 O9 97.19(15) 2_456 2_456
O6 K2 O9 82.81(15) . 2_456
O9 K2 O9 180.0000(10) . 2_456
O4 K2 K1 130.55(12) 2_556 .
O6 K2 K1 132.57(11) 2_456 .
O9 K2 K1 131.11(10) . .
O4 K2 K1 130.55(12) 1_455 2_456
O6 K2 K1 132.57(11) . 2_456
O9 K2 K1 131.11(10) 2_456 2_456
K1 K2 K1 180 . 2_456
O5 K3 O5 180.0000(10) . 2_557
O5 K3 O7 100.57(16) . .
O5 K3 O7 79.43(16) 2_557 .
O5 K3 O7 79.43(16) . 2_557
O5 K3 O7 100.57(16) 2_557 2_557
O7 K3 O7 180.0000(10) . 2_557
O5 K3 O8 84.60(15) . 2_457
O5 K3 O8 95.40(15) 2_557 2_457
O7 K3 O8 102.79(16) . 2_457
O7 K3 O8 77.21(16) 2_557 2_457
O5 K3 O8 95.40(15) . 1_655
O5 K3 O8 84.60(15) 2_557 1_655
O7 K3 O8 77.21(16) . 1_655
O7 K3 O8 102.79(16) 2_557 1_655
O8 K3 O8 180.0000(10) 2_457 1_655
O5 K3 K4 132.22(11) 2_557 .
O7 K3 K4 130.09(12) . .
O8 K3 K4 132.61(11) 1_655 .
O5 K3 K4 132.22(11) . 2_557
O7 K3 K4 130.09(12) 2_557 2_557
O8 K3 K4 132.61(11) 2_457 2_557
K4 K3 K4 180 . 2_557
O2 K4 O5 132.75(18) 2_567 .
O2 K4 O1 90.94(19) 2_567 .
O5 K4 O1 91.98(17) . .
O2 K4 O8 137.20(17) 2_567 2_457
O5 K4 O8 87.62(17) . 2_457
O1 K4 O8 102.86(19) . 2_457
O2 K4 O7 94.58(18) 2_567 2_557
O5 K4 O7 77.16(16) . 2_557
O1 K4 O7 168.85(17) . 2_557
O8 K4 O7 79.51(17) 2_457 2_557
O2 K4 C23 117.47(19) 2_567 .
O1 K4 C23 82.41(18) . .
O8 K4 C23 104.53(19) 2_457 .
O7 K4 C23 86.44(16) 2_557 .
O2 K4 K3 142.47(14) 2_567 .
O1 K4 K3 124.88(14) . .
N4 Co1 N2 122.5(3) . .
N4 Co1 N3 118.0(3) . .
N2 Co1 N3 117.6(3) . .
N4 Co1 N1 85.4(3) . .
N2 Co1 N1 85.7(3) . .
N3 Co1 N1 85.5(3) . .
N7 Co2 N6 119.5(3) . .
N7 Co2 N8 119.0(3) . .
N6 Co2 N8 119.8(2) . .
N7 Co2 N5 85.3(2) . .
N6 Co2 N5 86.1(3) . .
N8 Co2 N5 85.6(2) . .
N10 Co3 N11 118.4(2) . .
N10 Co3 N12 120.0(3) . .
N11 Co3 N12 119.7(3) . .
N10 Co3 N9 85.3(3) . .
N11 Co3 N9 85.1(3) . .
N12 Co3 N9 86.0(2) . .
C7 C6A N1 112.5(14) . .
C7 C6A H6A 106.2 . .
N1 C6A H6A 97.8 . .
N1 C6A H7B 136 . .
H6A C6A H7B 118.9 . .
C7 C6A H6A1 110.3 . .
N1 C6A H6A1 110.2 . .
H7B C6A H6A1 111.4 . .
C7 C6A H6A2 108 . .
N1 C6A H6A2 108.1 . .
H6A C6A H6A2 124.1 . .
H7B C6A H6A2 72 . .
H6A1 C6A H6A2 107.7 . .
N1 C11A C12 107.1(14) . .
N1 C11A H6B 85.8 . .
C12 C11A H6B 121 . .
N1 C11A H11B 96.5 . .
C12 C11A H11B 93 . .
H6B C11A H11B 143.8 . .
N1 C11A H12B 133.3 . .
H6B C11A H12B 92.8 . .
H11B C11A H12B 110.6 . .
N1 C11A H11C 109.3 . .
C12 C11A H11C 109.1 . .
H11B C11A H11C 138.3 . .
H12B C11A H11C 74.6 . .
N1 C11A H11D 110.9 . .
C12 C11A H11D 111.8 . .
H6B C11A H11D 116.3 . .
H12B C11A H11D 111.3 . .
H11C C11A H11D 108.5 . .
N1 C1A C2 109.9(15) . .
N1 C1A H1B 109.4 . .
C2 C1A H1B 91.2 . .
N1 C1A H1A1 108.3 . .
C2 C1A H1A1 108.7 . .
H1B C1A H1A1 127.5 . .
N1 C1A H1A2 110.8 . .
C2 C1A H1A2 111 . .
H1A1 C1A H1A2 108.2 . .
C5A C4A C3 112.5(12) . .
C5A C4A H4A1 109.1 . .
C3 C4A H4A1 109.1 . .
C5A C4A H4A2 109.1 . .
C3 C4A H4A2 109.1 . .
H4A1 C4A H4A2 107.8 . .
C4A C5A H5D 109.5 . .
C4A C5A H5E 109.5 . .
H5D C5A H5E 109.5 . .
C4A C5A H5F 109.5 . .
H5D C5A H5F 109.5 . .
H5E C5A H5F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.417(19) .
C1 N1 1.532(19) .
C1 H1A 0.99 .
C1 H1B 0.99 .
C1 H1A2 1.2284 .
C4 C3 1.487(18) .
C4 C5 1.499(17) .
C4 H4A 0.99 .
C4 H4B 0.99 .
C5 H5A 0.98 .
C5 H5B 0.98 .
C5 H5C 0.98 .
C6 N1 1.431(18) .
C6 C7 1.563(19) .
C6 H6A 0.99 .
C6 H6B 0.99 .
C11 N1 1.489(16) .
C11 C12 1.502(18) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C2 N2 1.439(10) .
C2 C1A 1.59(2) .
C2 H2C 0.99 .
C2 H2D 0.99 .
C2 H2A 0.99 .
C2 H2B 0.99 .
C3 O1 1.269(10) .
C3 N2 1.303(11) .
C3 C4A 1.640(19) .
C7 N3 1.460(10) .
C7 C6A 1.49(2) .
C7 H7C 0.99 .
C7 H7D 0.99 .
C7 H7A 0.99 .
C7 H7B 0.99 .
C8 O3 1.272(9) .
C8 N3 1.318(10) .
C8 C9 1.499(12) .
C9 C10 1.497(13) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C12 N4 1.462(10) .
C12 C11A 1.57(2) .
C12 H12C 0.99 .
C12 H12D 0.99 .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 O2 1.245(9) .
C13 N4 1.343(10) .
C13 C14 1.512(12) .
C14 C15 1.507(12) .
C14 H14A 0.99 .
C14 H14B 0.99 .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C16 N5 1.487(9) .
C16 C17 1.508(10) .
C16 H16A 0.99 .
C16 H16B 0.99 .
C17 N6 1.477(9) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 O4 1.279(9) .
C18 N6 1.308(10) .
C18 C19 1.488(10) .
C19 C20 1.526(10) .
C19 H19A 0.99 .
C19 H19B 0.99 .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
C21 N5 1.473(9) .
C21 C22 1.541(10) .
C21 H21A 0.99 .
C21 H21B 0.99 .
C22 N7 1.461(9) .
C22 H22A 0.99 .
C22 H22B 0.99 .
C23 O5 1.247(8) .
C23 N7 1.341(9) .
C23 C24 1.500(11) .
C23 K4 3.465(7) .
C24 C25 1.532(10) .
C24 H24A 0.99 .
C24 H24B 0.99 .
C25 H25A 0.98 .
C25 H25B 0.98 .
C25 H25C 0.98 .
C26 N5 1.482(9) .
C26 C27 1.516(10) .
C26 H26A 0.99 .
C26 H26B 0.99 .
C27 N8 1.465(9) .
C27 H27A 0.99 .
C27 H27B 0.99 .
C28 O6 1.276(9) .
C28 N8 1.323(9) .
C28 C29 1.510(10) .
C28 K1 3.516(8) .
C29 C30 1.541(10) .
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 H30A 0.98 .
C30 H30B 0.98 .
C30 H30C 0.98 .
C31 N9 1.476(9) .
C31 C32 1.516(10) .
C31 H31A 0.99 .
C31 H31B 0.99 .
C32 N10 1.467(9) .
C32 H32A 0.99 .
C32 H32B 0.99 .
C33 O7 1.271(9) .
C33 N10 1.322(9) .
C33 C34 1.505(11) .
C34 C35 1.521(11) .
C34 H34A 0.99 .
C34 H34B 0.99 .
C35 H35A 0.98 .
C35 H35B 0.98 .
C35 H35C 0.98 .
C36 N9 1.490(9) .
C36 C37 1.516(10) .
C36 H36A 0.99 .
C36 H36B 0.99 .
C37 N11 1.463(9) .
C37 H37A 0.99 .
C37 H37B 0.99 .
C38 O8 1.245(9) .
C38 N11 1.330(10) .
C38 C39 1.521(11) .
C39 C40 1.535(11) .
C39 H39A 0.99 .
C39 H39B 0.99 .
C40 H40A 0.98 .
C40 H40B 0.98 .
C40 H40C 0.98 .
C41 N9 1.491(9) .
C41 C42 1.540(10) .
C41 H41A 0.99 .
C41 H41B 0.99 .
C42 N12 1.468(9) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C43 O9 1.263(9) .
C43 N12 1.332(9) .
C43 C44 1.499(11) .
C44 C45 1.544(11) .
C44 H44A 0.99 .
C44 H44B 0.99 .
C45 H45A 0.98 .
C45 H45B 0.98 .
C45 H45C 0.98 .
C56 N13 1.465(12) .
C56 H56A 0.98 .
C56 H56B 0.98 .
C56 H56C 0.98 .
C57 N13 1.443(12) .
C57 H57A 0.98 .
C57 H57B 0.98 .
C57 H57C 0.98 .
C58 O10 1.202(11) .
C58 N13 1.334(12) .
C58 H58 0.95 .
C59 N14 1.480(13) .
C59 H59A 0.98 .
C59 H59B 0.98 .
C59 H59C 0.98 .
C60 N14 1.485(13) .
C60 H60A 0.98 .
C60 H60B 0.98 .
C60 H60C 0.98 .
C61 O11 1.226(13) .
C61 N14 1.316(14) .
C61 H61 0.95 .
N1 C1A 1.408(19) .
N1 C11A 1.48(2) .
N1 C6A 1.493(19) .
N1 Co1 2.090(7) .
N2 Co1 1.955(7) .
N3 Co1 1.979(6) .
N4 Co1 1.928(7) .
N5 Co2 2.070(6) .
N6 Co2 1.947(6) .
N7 Co2 1.932(6) .
N8 Co2 1.949(6) .
N9 Co3 2.067(6) .
N10 Co3 1.957(6) .
N11 Co3 1.964(7) .
N12 Co3 1.975(6) .
O1 K4 2.660(6) .
O2 K4 2.608(6) 2_567
O3 K1 2.620(6) .
O4 K2 2.629(5) 1_655
O4 K1 2.730(6) 1_655
O5 K3 2.595(5) .
O5 K4 2.654(5) .
O6 K1 2.641(5) .
O6 K2 2.668(5) .
O7 K3 2.691(5) .
O7 K4 2.762(6) 2_557
O8 K4 2.669(6) 2_457
O8 K3 2.872(5) 1_455
O9 K1 2.734(5) 2_456
O9 K2 2.835(5) .
O10 K1 2.678(7) .
K1 O4 2.730(6) 1_455
K1 O9 2.734(5) 2_456
K1 K2 3.5693(18) .
K2 O4 2.629(5) 1_455
K2 O4 2.629(5) 2_556
K2 O6 2.668(5) 2_456
K2 O9 2.835(5) 2_456
K2 K1 3.5693(18) 2_456
K3 O5 2.595(5) 2_557
K3 O7 2.691(5) 2_557
K3 O8 2.872(5) 2_457
K3 O8 2.872(5) 1_655
K3 K4 3.5745(18) .
K3 K4 3.5745(18) 2_557
K4 O2 2.608(6) 2_567
K4 O8 2.669(6) 2_457
K4 O7 2.762(6) 2_557
C6A H6A1 0.99 .
C6A H6A2 0.99 .
C11A H11C 0.99 .
C11A H11D 0.99 .
C1A H1A1 0.99 .
C1A H1A2 0.99 .
C4A C5A 1.550(15) .
C4A H4A1 0.99 .
C4A H4A2 0.99 .
C5A H5D 0.98 .
C5A H5E 0.98 .
C5A H5F 0.98 .
