#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/15/4341540.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_4341540
loop_
_publ_author_name
'Ovcharenko, Victor'
'Kuznetsova, Olga'
'Fursova, Elena'
'Romanenko, Galina'
'Polushkin, Alexey'
'Sagdeev, Renad'
_publ_section_title
;
 Redox-induced change in the ligand coordination mode.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10033
_journal_page_last               10035
_journal_paper_doi               10.1021/ic501787m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C46.5 H79 Co2 K N3 O16'
_chemical_formula_weight         1093.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.485(3)
_cell_angle_beta                 90.903(4)
_cell_angle_gamma                92.350(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9110(6)
_cell_length_b                   16.6789(9)
_cell_length_c                   16.7885(9)
_cell_measurement_reflns_used    3066
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      61.20
_cell_measurement_theta_min      2.79
_cell_volume                     3140.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33426
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         3.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.211
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10480
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0868
_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)+(0.1605P)²+0.1087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2878
_reflns_number_gt                5459
_reflns_number_total             10480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501787m_si_002.cif
_cod_data_source_block           222
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C46.50 H79 Co2 K N3 O16'
_cod_database_code               4341540
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
Co1 Co 0.13621(9) 0.17808(7) 0.20375(6) 0.0616(4) Uani 1 1 d U A .
Co2 Co 0.35867(8) 0.22820(7) 0.31093(6) 0.0541(3) Uani 1 1 d U A .
K1 K 0.22565(13) 0.41655(10) 0.28573(9) 0.0673(4) Uani 1 1 d U . .
O51 O 0.1972(4) 0.0629(3) 0.1913(3) 0.0664(12) Uani 1 1 d U . .
C51 C 0.2816(6) 0.0438(4) 0.2239(4) 0.0601(16) Uani 1 1 d U . .
O52 O 0.3511(4) 0.0973(3) 0.2761(3) 0.0614(11) Uani 1 1 d U . .
C52 C 0.3055(7) -0.0514(5) 0.2024(5) 0.0720(19) Uani 1 1 d U . .
C53 C 0.4307(8) -0.0645(6) 0.2099(7) 0.114(3) Uani 1 1 d U . .
H53A H 0.4711 -0.0434 0.1706 0.171 Uiso 1 1 calc R . .
H53B H 0.4423 -0.1247 0.1967 0.171 Uiso 1 1 calc R . .
H53C H 0.4581 -0.0336 0.2671 0.171 Uiso 1 1 calc R . .
C54 C 0.2646(9) -0.0992(6) 0.1119(6) 0.119(4) Uani 1 1 d U . .
H54A H 0.3063 -0.0778 0.0735 0.179 Uiso 1 1 calc R . .
H54B H 0.1852 -0.0909 0.1060 0.179 Uiso 1 1 calc R . .
H54C H 0.2762 -0.1594 0.0985 0.179 Uiso 1 1 calc R . .
C55 C 0.2423(12) -0.0830(7) 0.2646(8) 0.153(5) Uani 1 1 d U . .
H55A H 0.1628 -0.0743 0.2599 0.229 Uiso 1 1 calc R . .
H55B H 0.2702 -0.0517 0.3216 0.229 Uiso 1 1 calc R . .
H55C H 0.2535 -0.1432 0.2521 0.229 Uiso 1 1 calc R . .
O61 O 0.5253(4) 0.2625(3) 0.2928(3) 0.0713(13) Uani 1 1 d U . .
C61 C 0.5054(6) 0.3399(5) 0.3226(4) 0.0635(17) Uani 1 1 d U . .
O62 O 0.4061(4) 0.3606(3) 0.3456(3) 0.0649(11) Uani 1 1 d U . .
C62 C 0.5966(7) 0.4085(6) 0.3309(7) 0.097(3) Uani 1 1 d U . .
C63 C 0.6143(17) 0.4582(14) 0.4213(11) 0.339(14) Uani 1 1 d U . .
H65D H 0.6737 0.5017 0.4280 0.509 Uiso 1 1 calc R . .
H65E H 0.6356 0.4207 0.4518 0.509 Uiso 1 1 calc R . .
H65F H 0.5454 0.4849 0.4435 0.509 Uiso 1 1 calc R . .
C64 C 0.7034(11) 0.3761(8) 0.3081(15) 0.267(11) Uani 1 1 d U . .
H64A H 0.7177 0.3333 0.3340 0.400 Uiso 1 1 calc R . .
H64B H 0.7606 0.4220 0.3275 0.400 Uiso 1 1 calc R . .
H64C H 0.7054 0.3506 0.2471 0.400 Uiso 1 1 calc R . .
C65 C 0.5592(16) 0.4659(15) 0.294(2) 0.402(17) Uani 1 1 d U . .
H65A H 0.4868 0.4856 0.3160 0.602 Uiso 1 1 calc R . .
H65B H 0.5515 0.4381 0.2330 0.602 Uiso 1 1 calc R . .
H65C H 0.6129 0.5140 0.3063 0.602 Uiso 1 1 calc R . .
O41 O 0.4065(5) 0.2325(4) 0.4347(3) 0.0803(14) Uani 1 1 d U . .
C41 C 0.4556(8) 0.1828(7) 0.4595(5) 0.089(2) Uani 1 1 d U . .
O42 O 0.4646(6) 0.1010(4) 0.4112(4) 0.114(2) Uani 1 1 d U . .
H42 H 0.4339 0.0926 0.3642 0.137 Uiso 1 1 calc R . .
C42 C 0.5086(11) 0.2055(8) 0.5455(6) 0.122(3) Uani 1 1 d U . .
C43 C 0.4288(14) 0.222(2) 0.6036(9) 0.362(15) Uani 1 1 d U . .
H43A H 0.3784 0.1724 0.5932 0.543 Uiso 1 1 calc R . .
H43B H 0.3866 0.2696 0.6002 0.543 Uiso 1 1 calc R . .
H43C H 0.4638 0.2370 0.6596 0.543 Uiso 1 1 calc R . .
C44 C 0.5850(17) 0.2835(11) 0.5588(11) 0.235(8) Uani 1 1 d U . .
H44A H 0.6389 0.2720 0.5142 0.353 Uiso 1 1 calc R . .
H44B H 0.6246 0.2981 0.6131 0.353 Uiso 1 1 calc R . .
H44C H 0.5405 0.3306 0.5579 0.353 Uiso 1 1 calc R . .
C45 C 0.5936(17) 0.1435(12) 0.5519(11) 0.245(9) Uani 1 1 d U . .
H45A H 0.6482 0.1370 0.5082 0.368 Uiso 1 1 calc R . .
H45B H 0.5559 0.0888 0.5447 0.368 Uiso 1 1 calc R . .
H45C H 0.6317 0.1649 0.6070 0.368 Uiso 1 1 calc R . .
O31 O 0.0735(4) 0.2961(4) 0.1948(3) 0.0852(14) Uani 1 1 d U . .
C31 C 0.0613(7) 0.2572(6) 0.1162(6) 0.086(2) Uani 1 1 d U . .
O32 O 0.0878(5) 0.1823(4) 0.0852(3) 0.0828(15) Uani 1 1 d U . .
C32 C 0.0094(9) 0.3036(8) 0.0594(7) 0.121(3) Uani 1 1 d U . .
C33 C 0.0102(13) 0.2486(9) -0.0317(7) 0.170(5) Uani 1 1 d U . .
H33A H 0.0873 0.2394 -0.0490 0.255 Uiso 1 1 calc R . .
H33B H -0.0275 0.2765 -0.0661 0.255 Uiso 1 1 calc R . .
H33C H -0.0286 0.1943 -0.0389 0.255 Uiso 1 1 calc R . .
C34 C 0.0696(17) 0.3870(9) 0.0750(12) 0.254(10) Uani 1 1 d U . .
H34A H 0.1468 0.3783 0.0581 0.381 Uiso 1 1 calc R . .
H34B H 0.0683 0.4200 0.1347 0.381 Uiso 1 1 calc R . .
H34C H 0.0330 0.4175 0.0425 0.381 Uiso 1 1 calc R . .
C35 C -0.1107(14) 0.3157(16) 0.0823(12) 0.278(10) Uani 1 1 d U . .
H35A H -0.1491 0.2607 0.0722 0.417 Uiso 1 1 calc R . .
H35B H -0.1463 0.3447 0.0480 0.417 Uiso 1 1 calc R . .
H35C H -0.1147 0.3497 0.1415 0.417 Uiso 1 1 calc R . .
O21 O 0.3378(5) 0.3260(4) 0.1465(3) 0.0901(17) Uani 1 1 d U . .
C21 C 0.3462(6) 0.2508(5) 0.1359(4) 0.0635(16) Uani 1 1 d U . .
O22 O 0.3073(4) 0.2154(3) 0.1875(3) 0.0575(10) Uani 1 1 d U . .
C22 C 0.4063(8) 0.1929(5) 0.0579(5) 0.080(2) Uani 1 1 d U . .
C23 C 0.5246(11) 0.2302(10) 0.0611(9) 0.206(7) Uani 1 1 d U . .
H23A H 0.5222 0.2879 0.0600 0.309 Uiso 1 1 calc R . .
H23B H 0.5647 0.1957 0.0128 0.309 Uiso 1 1 calc R . .
H23C H 0.5630 0.2310 0.1128 0.309 Uiso 1 1 calc R . .
C24 C 0.3978(18) 0.1061(7) 0.0504(9) 0.253(10) Uani 1 1 d U . .
H24A H 0.3192 0.0869 0.0456 0.380 Uiso 1 1 calc R . .
H24B H 0.4323 0.0987 0.1001 0.380 Uiso 1 1 calc R . .
H24C H 0.4361 0.0729 0.0005 0.380 Uiso 1 1 calc R . .
C25 C 0.3471(14) 0.2020(11) -0.0197(7) 0.208(7) Uani 1 1 d U . .
H25A H 0.3447 0.2618 -0.0135 0.312 Uiso 1 1 calc R . .
H25B H 0.2711 0.1772 -0.0250 0.312 Uiso 1 1 calc R . .
H25C H 0.3878 0.1726 -0.0698 0.312 Uiso 1 1 calc R . .
O11 O 0.2960(6) 0.5216(4) 0.2058(4) 0.111(2) Uani 1 1 d U . .
C11 C 0.3401(8) 0.5204(6) 0.1417(6) 0.087(2) Uani 1 1 d U . .
O12 O 0.3818(6) 0.4521(4) 0.0883(4) 0.112(2) Uani 1 1 d U . .
H12 H 0.3723 0.4115 0.1061 0.135 Uiso 1 1 calc R . .
C12 C 0.3502(10) 0.5970(6) 0.1124(6) 0.104(3) Uani 1 1 d U . .
C13 C 0.3343(12) 0.5746(7) 0.0203(7) 0.145(5) Uani 1 1 d U . .
H13A H 0.3426 0.6257 0.0051 0.218 Uiso 1 1 calc R . .
H13B H 0.2597 0.5482 0.0031 0.218 Uiso 1 1 calc R . .
H13C H 0.3902 0.5350 -0.0079 0.218 Uiso 1 1 calc R . .
C14 C 0.2685(16) 0.6606(9) 0.1604(11) 0.227(8) Uani 1 1 d U . .
H14A H 0.2745 0.7106 0.1431 0.341 Uiso 1 1 calc R . .
H14B H 0.2858 0.6770 0.2205 0.341 Uiso 1 1 calc R . .
H14C H 0.1926 0.6354 0.1484 0.341 Uiso 1 1 calc R . .
C15 C 0.4692(14) 0.6348(9) 0.1337(10) 0.188(6) Uani 1 1 d U . .
H15A H 0.4786 0.6842 0.1157 0.282 Uiso 1 1 calc R . .
H15B H 0.5218 0.5926 0.1047 0.282 Uiso 1 1 calc R . .
H15C H 0.4835 0.6517 0.1942 0.282 Uiso 1 1 calc R . .
O1A O -0.2051(6) 0.1752(5) 0.4055(5) 0.141(3) Uani 1 1 d U . .
N2A N -0.1536(6) 0.1553(5) 0.3373(5) 0.103(3) Uani 1 1 d U A .
C3A C -0.1884(8) 0.0790(7) 0.2606(7) 0.126(3) Uani 1 1 d U . .
C4A C -0.093(3) -0.0028(8) 0.2709(17) 0.419(18) Uani 1 1 d U A .
H4AA H -0.1080 -0.0555 0.2243 0.629 Uiso 1 1 calc R . .
H4AB H -0.1059 -0.0126 0.3239 0.629 Uiso 1 1 calc R . .
H4AC H -0.0155 0.0170 0.2700 0.629 Uiso 1 1 calc R . .
C5A C -0.299(4) 0.047(3) 0.262(3) 0.322(19) Uani 0.50 1 d PU A 1
H5AA H -0.3514 0.0872 0.2558 0.483 Uiso 0.50 1 calc PR A 1
H5AB H -0.3102 0.0365 0.3146 0.483 Uiso 0.50 1 calc PR A 1
H5AC H -0.3108 -0.0067 0.2151 0.483 Uiso 0.50 1 calc PR A 1
C5B C -0.297(2) 0.085(3) 0.239(3) 0.34(3) Uani 0.50 1 d PU A 2
H5BA H -0.3107 0.1445 0.2473 0.512 Uiso 0.50 1 calc PR A 2
H5BB H -0.3462 0.0645 0.2736 0.512 Uiso 0.50 1 calc PR A 2
H5BC H -0.3108 0.0518 0.1797 0.512 Uiso 0.50 1 calc PR A 2
C6A C -0.1039(8) 0.0817(7) 0.2010(6) 0.120(3) Uani 1 1 d U A .
C7A C -0.1929(15) 0.1412(11) 0.1571(12) 0.230(8) Uani 1 1 d U . .
H7AA H -0.2542 0.1041 0.1244 0.345 Uiso 1 1 calc R A .
H7AB H -0.1497 0.1645 0.1207 0.345 Uiso 1 1 calc R . .
H7AC H -0.2231 0.1874 0.2024 0.345 Uiso 1 1 calc R . .
C8A C -0.070(4) 0.027(3) 0.120(3) 0.150(13) Uani 0.50 1 d PU A 1
H8AA H -0.0213 -0.0154 0.1280 0.225 Uiso 0.50 1 calc PR A 1
H8AB H -0.0294 0.0604 0.0915 0.225 Uiso 0.50 1 calc PR A 1
H8AC H -0.1358 -0.0015 0.0862 0.225 Uiso 0.50 1 calc PR A 1
C8B C -0.068(4) 0.019(3) 0.137(3) 0.164(16) Uani 0.50 1 d PU A 2
H8BA H -0.0202 -0.0156 0.1572 0.246 Uiso 0.50 1 calc PR A 2
H8BB H -0.0250 0.0433 0.1003 0.246 Uiso 0.50 1 calc PR A 2
H8BC H -0.1316 -0.0150 0.1046 0.246 Uiso 0.50 1 calc PR A 2
N9A N -0.0186(5) 0.1507(4) 0.2462(4) 0.0822(18) Uani 1 1 d U . .
C11A C -0.0502(6) 0.1914(5) 0.3205(5) 0.071(2) Uani 1 1 d U A .
C12A C 0.0056(6) 0.2647(5) 0.3860(4) 0.0658(18) Uani 1 1 d U . .
C13A C 0.1244(5) 0.2806(4) 0.3874(4) 0.0593(15) Uani 1 1 d U A .
O14A O 0.1867(4) 0.2333(3) 0.3282(3) 0.0609(11) Uani 1 1 d U . .
C15A C 0.1741(6) 0.3468(4) 0.4541(4) 0.0629(17) Uani 1 1 d U . .
H15D H 0.2527 0.3555 0.4573 0.076 Uiso 1 1 calc R A .
C16A C 0.1106(6) 0.4002(5) 0.5158(4) 0.0654(18) Uani 1 1 d U A .
H16A H 0.1454 0.4451 0.5605 0.079 Uiso 1 1 calc R . .
C17A C -0.0049(6) 0.3866(5) 0.5110(4) 0.0638(18) Uani 1 1 d U . .
N18A N -0.0726(6) 0.4432(4) 0.5757(4) 0.0758(17) Uani 1 1 d U . .
O19A O -0.0237(5) 0.5013(4) 0.6317(3) 0.0961(19) Uani 1 1 d U . .
O20A O -0.1747(5) 0.4322(4) 0.5706(4) 0.101(2) Uani 1 1 d U . .
C21A C -0.0560(6) 0.3205(5) 0.4492(4) 0.0680(19) Uani 1 1 d U A .
H21A H -0.1346 0.3119 0.4486 0.082 Uiso 1 1 calc R . .
C1S C 0.169(3) 0.376(2) 0.817(2) 0.32(2) Uani 0.50 1 d PDU . .
H1SA H 0.2015 0.4330 0.8265 0.482 Uiso 0.50 1 calc PR . .
H1SB H 0.2281 0.3362 0.8077 0.482 Uiso 0.50 1 calc PR . .
H1SC H 0.1278 0.3759 0.8666 0.482 Uiso 0.50 1 calc PR . .
C2S C 0.090(3) 0.3509(17) 0.741(2) 0.276(17) Uani 0.50 1 d PDU . .
H2SA H 0.0264 0.3883 0.7499 0.331 Uiso 0.50 1 calc PR . .
H2SB H 0.1284 0.3506 0.6900 0.331 Uiso 0.50 1 calc PR . .
C3S C 0.053(3) 0.2630(18) 0.7379(15) 0.285(17) Uani 0.50 1 d PDU . .
H3SA H -0.0015 0.2639 0.7812 0.342 Uiso 0.50 1 calc PR . .
H3SB H 0.1171 0.2302 0.7440 0.342 Uiso 0.50 1 calc PR . .
C4S C 0.0003(18) 0.2289(19) 0.6503(17) 0.276(16) Uani 0.50 1 d PDU . .
H4SA H -0.0295 0.2743 0.6323 0.331 Uiso 0.50 1 calc PR . .
H4SB H -0.0593 0.1852 0.6456 0.331 Uiso 0.50 1 calc PR . .
C5S C 0.1023(16) 0.192(2) 0.6013(15) 0.221(13) Uani 0.50 1 d PDU . .
H5SA H 0.1455 0.2341 0.5840 0.265 Uiso 0.50 1 calc PR . .
H5SB H 0.1515 0.1673 0.6336 0.265 Uiso 0.50 1 calc PR . .
C6S C 0.0452(18) 0.1247(17) 0.5275(18) 0.243(15) Uani 0.50 1 d PDU . .
H6SA H -0.0093 0.1487 0.4985 0.292 Uiso 0.50 1 calc PR . .
H6SB H 0.0078 0.0796 0.5442 0.292 Uiso 0.50 1 calc PR . .
C7S C 0.145(2) 0.0932(17) 0.4741(17) 0.224(15) Uani 0.50 1 d PDU . .
H7SA H 0.1204 0.0495 0.4216 0.336 Uiso 0.50 1 calc PR . .
H7SB H 0.1971 0.0696 0.5046 0.336 Uiso 0.50 1 calc PR . .
H7SC H 0.1829 0.1402 0.4617 0.336 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O51 Co1 O14A 95.09(19) . .
O51 Co1 N9A 94.5(2) . .
O14A Co1 N9A 87.4(2) . .
O51 Co1 O32 109.8(2) . .
O14A Co1 O32 153.1(2) . .
N9A Co1 O32 100.2(2) . .
O51 Co1 O22 85.23(18) . .
O14A Co1 O22 80.59(16) . .
N9A Co1 O22 167.9(2) . .
O32 Co1 O22 91.2(2) . .
O51 Co1 O31 170.6(2) . .
O14A Co1 O31 93.4(2) . .
N9A Co1 O31 89.8(3) . .
O32 Co1 O31 61.1(2) . .
O22 Co1 O31 92.3(2) . .
O51 Co1 C31 140.0(3) . .
O14A Co1 C31 123.9(3) . .
N9A Co1 C31 95.5(3) . .
O32 Co1 C31 30.2(2) . .
O22 Co1 C31 92.3(2) . .
O31 Co1 C31 30.9(2) . .
O51 Co1 K1 140.74(14) . .
O14A Co1 K1 61.21(14) . .
N9A Co1 K1 113.53(18) . .
O32 Co1 K1 92.32(17) . .
O22 Co1 K1 61.56(12) . .
O31 Co1 K1 42.68(14) . .
C31 Co1 K1 66.7(2) . .
O52 Co2 O14A 91.93(19) . .
O52 Co2 O22 88.43(18) . .
O14A Co2 O22 81.56(17) . .
O52 Co2 O61 105.62(19) . .
O14A Co2 O61 161.6(2) . .
O22 Co2 O61 93.10(19) . .
O52 Co2 O41 87.8(2) . .
O14A Co2 O41 97.3(2) . .
O22 Co2 O41 176.1(2) . .
O61 Co2 O41 89.2(2) . .
O52 Co2 O62 167.18(18) . .
O14A Co2 O62 100.81(18) . .
O22 Co2 O62 94.79(18) . .
O61 Co2 O62 61.86(18) . .
O41 Co2 O62 89.1(2) . .
O52 Co2 C61 136.2(2) . .
O14A Co2 C61 131.8(2) . .
O22 Co2 C61 95.0(2) . .
O61 Co2 C61 30.6(2) . .
O41 Co2 C61 88.5(2) . .
O62 Co2 C61 31.2(2) . .
O52 Co2 K1 145.40(13) . .
O14A Co2 K1 64.15(14) . .
O22 Co2 K1 64.67(13) . .
O61 Co2 K1 97.57(15) . .
O41 Co2 K1 118.25(16) . .
O62 Co2 K1 45.34(13) . .
C61 Co2 K1 71.04(19) . .
O11 K1 O31 113.3(2) . .
O11 K1 O62 108.6(2) . .
O31 K1 O62 116.01(17) . .
O11 K1 O21 71.39(18) . .
O31 K1 O21 75.70(18) . .
O62 K1 O21 74.54(17) . .
O11 K1 O20A 87.73(19) . 2_566
O31 K1 O20A 125.22(17) . 2_566
O62 K1 O20A 102.01(17) . 2_566
O21 K1 O20A 155.86(19) . 2_566
O11 K1 O19A 101.9(2) . 2_566
O31 K1 O19A 82.74(17) . 2_566
O62 K1 O19A 132.02(17) . 2_566
O21 K1 O19A 152.0(2) . 2_566
O20A K1 O19A 42.70(16) 2_566 2_566
O11 K1 N18A 95.73(18) . 2_566
O31 K1 N18A 103.94(17) . 2_566
O62 K1 N18A 117.65(16) . 2_566
O21 K1 N18A 165.18(18) . 2_566
O20A K1 N18A 21.35(15) 2_566 2_566
O19A K1 N18A 21.37(15) 2_566 2_566
O11 K1 O14A 158.80(15) . .
O31 K1 O14A 59.84(15) . .
O62 K1 O14A 63.49(13) . .
O21 K1 O14A 87.42(14) . .
O20A K1 O14A 112.82(16) 2_566 .
O19A K1 O14A 97.11(15) 2_566 .
N18A K1 O14A 105.35(14) 2_566 .
O11 K1 O22 111.46(15) . .
O31 K1 O22 60.54(14) . .
O62 K1 O22 60.12(12) . .
O21 K1 O22 40.10(14) . .
O20A K1 O22 156.63(17) 2_566 .
O19A K1 O22 137.49(15) 2_566 .
N18A K1 O22 152.15(15) 2_566 .
O14A K1 O22 47.34(10) . .
O11 K1 C21 89.86(19) . .
O31 K1 C21 67.25(17) . .
O62 K1 C21 66.79(16) . .
O21 K1 C21 18.48(16) . .
O20A K1 C21 167.06(18) 2_566 .
O19A K1 C21 149.99(18) 2_566 .
N18A K1 C21 170.97(18) 2_566 .
O14A K1 C21 68.94(15) . .
O22 K1 C21 21.62(14) . .
O11 K1 C15A 157.73(19) . .
O31 K1 C15A 87.74(18) . .
O62 K1 C15A 65.34(16) . .
O21 K1 C15A 123.60(17) . .
O20A K1 C15A 73.42(18) 2_566 .
O19A K1 C15A 72.32(18) 2_566 .
N18A K1 C15A 70.93(17) 2_566 .
O14A K1 C15A 39.92(13) . .
O22 K1 C15A 84.76(14) . .
C21 K1 C15A 105.82(18) . .
O11 K1 C13A 178.0(2) . .
O31 K1 C13A 65.30(17) . .
O62 K1 C13A 73.43(16) . .
O21 K1 C13A 109.29(16) . .
O20A K1 C13A 92.01(17) 2_566 .
O19A K1 C13A 76.58(17) 2_566 .
N18A K1 C13A 83.34(16) 2_566 .
O14A K1 C13A 22.02(12) . .
O22 K1 C13A 69.29(13) . .
C21 K1 C13A 90.84(17) . .
C15A K1 C13A 23.19(14) . .
C51 O51 Co1 130.8(4) . .
O51 C51 O52 124.9(7) . .
O51 C51 C52 118.6(6) . .
O52 C51 C52 116.4(7) . .
C51 O52 Co2 128.3(5) . .
C55 C52 C53 109.6(10) . .
C55 C52 C54 111.2(9) . .
C53 C52 C54 108.6(7) . .
C55 C52 C51 107.0(6) . .
C53 C52 C51 111.8(7) . .
C54 C52 C51 108.8(7) . .
C61 O61 Co2 90.8(4) . .
O61 C61 O62 118.8(6) . .
O61 C61 C62 121.2(7) . .
O62 C61 C62 120.0(7) . .
O61 C61 Co2 58.6(4) . .
O62 C61 Co2 60.3(3) . .
C62 C61 Co2 179.2(7) . .
C61 O62 Co2 88.5(4) . .
C61 O62 K1 137.8(5) . .
Co2 O62 K1 100.24(17) . .
C65 C62 C64 116.9(17) . .
C65 C62 C63 105.3(18) . .
C64 C62 C63 102.5(14) . .
C65 C62 C61 109.6(9) . .
C64 C62 C61 113.4(9) . .
C63 C62 C61 108.2(9) . .
C41 O41 Co2 131.4(6) . .
O41 C41 O42 122.1(8) . .
O41 C41 C42 123.7(9) . .
O42 C41 C42 114.2(9) . .
C43 C42 C41 109.8(11) . .
C43 C42 C45 116.0(16) . .
C41 C42 C45 113.1(11) . .
C43 C42 C44 110.1(16) . .
C41 C42 C44 107.2(10) . .
C45 C42 C44 99.9(13) . .
C31 O31 Co1 86.7(5) . .
C31 O31 K1 131.9(6) . .
Co1 O31 K1 103.9(2) . .
O32 C31 O31 120.5(8) . .
O32 C31 C32 120.4(8) . .
O31 C31 C32 119.1(9) . .
O32 C31 Co1 58.1(5) . .
O31 C31 Co1 62.4(5) . .
C32 C31 Co1 177.2(7) . .
C31 O32 Co1 91.7(5) . .
C34 C32 C35 110.2(15) . .
C34 C32 C33 112.2(13) . .
C35 C32 C33 107.0(12) . .
C34 C32 C31 110.0(8) . .
C35 C32 C31 106.9(11) . .
C33 C32 C31 110.3(10) . .
C21 O21 K1 116.1(4) . .
O21 C21 O22 122.8(6) . .
O21 C21 C22 120.5(7) . .
O22 C21 C22 116.8(7) . .
O21 C21 K1 45.4(3) . .
O22 C21 K1 77.4(4) . .
C22 C21 K1 165.8(5) . .
C21 O22 Co2 130.9(4) . .
C21 O22 Co1 129.3(4) . .
Co2 O22 Co1 93.91(17) . .
C21 O22 K1 81.0(4) . .
Co2 O22 K1 81.56(13) . .
Co1 O22 K1 84.57(14) . .
C24 C22 C23 115.2(12) . .
C24 C22 C25 107.6(12) . .
C23 C22 C25 106.8(11) . .
C24 C22 C21 113.0(7) . .
C23 C22 C21 107.2(7) . .
C25 C22 C21 106.5(7) . .
C11 O11 K1 140.5(6) . .
O11 C11 O12 123.6(8) . .
O11 C11 C12 123.4(8) . .
O12 C11 C12 112.9(8) . .
C13 C12 C14 112.3(11) . .
C13 C12 C15 106.2(10) . .
C14 C12 C15 109.7(12) . .
C13 C12 C11 113.0(9) . .
C14 C12 C11 108.2(9) . .
C15 C12 C11 107.3(9) . .
O1A N2A C11A 128.1(7) . .
O1A N2A C3A 123.2(7) . .
C11A N2A C3A 108.3(7) . .
C5B C3A C5A 36(4) . .
C5B C3A C6A 118(3) . .
C5A C3A C6A 140(2) . .
C5B C3A N2A 109.0(16) . .
C5A C3A N2A 114.6(19) . .
C6A C3A N2A 102.6(7) . .
C5B C3A C4A 139(3) . .
C5A C3A C4A 107(3) . .
C6A C3A C4A 78.8(13) . .
N2A C3A C4A 102.1(9) . .
C8B C6A C8A 13(5) . .
C8B C6A C3A 129(2) . .
C8A C6A C3A 137(2) . .
C8B C6A N9A 116(2) . .
C8A C6A N9A 114.3(18) . .
C3A C6A N9A 107.4(7) . .
C8B C6A C7A 106(3) . .
C8A C6A C7A 94(3) . .
C3A C6A C7A 90.3(11) . .
N9A C6A C7A 99.3(9) . .
C11A N9A C6A 110.5(6) . .
C11A N9A Co1 121.6(5) . .
C6A N9A Co1 127.8(5) . .
N9A C11A N2A 110.8(6) . .
N9A C11A C12A 129.3(7) . .
N2A C11A C12A 120.0(7) . .
C21A C12A C13A 118.0(6) . .
C21A C12A C11A 120.9(6) . .
C13A C12A C11A 121.0(6) . .
O14A C13A C15A 119.8(6) . .
O14A C13A C12A 121.4(6) . .
C15A C13A C12A 118.8(6) . .
O14A C13A K1 75.7(4) . .
C15A C13A K1 78.3(4) . .
C12A C13A K1 117.8(5) . .
C13A O14A Co1 124.7(4) . .
C13A O14A Co2 133.7(4) . .
Co1 O14A Co2 97.52(17) . .
C13A O14A K1 82.3(4) . .
Co1 O14A K1 86.65(16) . .
Co2 O14A K1 82.29(14) . .
C16A C15A C13A 121.5(7) . .
C16A C15A K1 114.2(5) . .
C13A C15A K1 78.5(4) . .
C15A C16A C17A 118.9(6) . .
C21A C17A C16A 121.4(6) . .
C21A C17A N18A 119.4(7) . .
C16A C17A N18A 119.2(6) . .
O19A N18A O20A 123.0(7) . .
O19A N18A C17A 117.8(7) . .
O20A N18A C17A 119.2(6) . .
O19A N18A K1 61.7(4) . 2_566
O20A N18A K1 61.4(4) . 2_566
C17A N18A K1 175.3(5) . 2_566
N18A O19A K1 97.0(5) . 2_566
N18A O20A K1 97.2(4) . 2_566
C17A C21A C12A 121.3(7) . .
C3S C2S C1S 100.1(8) . .
C2S C3S C4S 100.3(9) . .
C3S C4S C5S 99.3(8) . .
C6S C5S C4S 99.6(8) . .
C5S C6S C7S 100.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O51 2.028(5) .
Co1 O14A 2.050(4) .
Co1 N9A 2.075(6) .
Co1 O32 2.088(5) .
Co1 O22 2.154(4) .
Co1 O31 2.183(6) .
Co1 C31 2.459(9) .
Co1 K1 3.848(2) .
Co2 O52 2.061(5) .
Co2 O14A 2.075(4) .
Co2 O22 2.090(4) .
Co2 O61 2.098(5) .
Co2 O41 2.123(5) .
Co2 O62 2.136(5) .
Co2 C61 2.459(7) .
Co2 K1 3.719(2) .
K1 O11 2.656(6) .
K1 O31 2.687(6) .
K1 O62 2.688(5) .
K1 O21 2.727(5) .
K1 O20A 2.943(6) 2_566
K1 O19A 2.949(6) 2_566
K1 N18A 3.325(6) 2_566
K1 O14A 3.378(5) .
K1 O22 3.398(5) .
K1 C21 3.439(7) .
K1 C15A 3.451(7) .
K1 C13A 3.454(7) .
O51 C51 1.240(8) .
C51 O52 1.282(7) .
C51 C52 1.545(10) .
C52 C55 1.515(12) .
C52 C53 1.525(12) .
C52 C54 1.523(11) .
O61 C61 1.253(8) .
C61 O62 1.275(8) .
C61 C62 1.514(10) .
C62 C65 1.389(19) .
C62 C64 1.410(14) .
C62 C63 1.473(17) .
O41 C41 1.210(10) .
C41 O42 1.345(10) .
C41 C42 1.487(12) .
C42 C43 1.343(17) .
C42 C45 1.504(18) .
C42 C44 1.508(18) .
O31 C31 1.265(9) .
C31 O32 1.238(10) .
C31 C32 1.550(13) .
C32 C34 1.478(17) .
C32 C35 1.491(18) .
C32 C33 1.498(16) .
O21 C21 1.214(8) .
C21 O22 1.283(8) .
C21 C22 1.550(9) .
C22 C24 1.411(13) .
C22 C23 1.509(15) .
C22 C25 1.525(15) .
O11 C11 1.200(10) .
C11 O12 1.315(9) .
C11 C12 1.515(12) .
C12 C13 1.472(13) .
C12 C14 1.503(15) .
C12 C15 1.515(16) .
O1A N2A 1.259(9) .
N2A C11A 1.422(10) .
N2A C3A 1.515(10) .
C3A C5B 1.35(3) .
C3A C5A 1.40(3) .
C3A C6A 1.441(13) .
C3A C4A 1.86(2) .
C6A C8B 1.32(4) .
C6A C8A 1.44(4) .
C6A N9A 1.493(10) .
C6A C7A 1.790(18) .
N9A C11A 1.277(9) .
C11A C12A 1.469(9) .
C12A C21A 1.398(9) .
C12A C13A 1.427(9) .
C13A O14A 1.307(7) .
C13A C15A 1.388(9) .
C15A C16A 1.380(9) .
C16A C17A 1.382(10) .
C17A C21A 1.351(9) .
C17A N18A 1.459(9) .
N18A O19A 1.221(8) .
N18A O20A 1.220(8) .
N18A K1 3.325(6) 2_566
O19A K1 2.948(6) 2_566
O20A K1 2.943(6) 2_566
C1S C2S 1.504(10) .
C2S C3S 1.495(10) .
C3S C4S 1.506(10) .
C4S C5S 1.512(10) .
C5S C6S 1.497(10) .
C6S C7S 1.507(10) .
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
O42 H42 O52 0.83 1.79 2.604(7) 166.2
O12 H12 O21 0.83 1.81 2.636(8) 174.6
