#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/96/2019636.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019636
loop_
_publ_author_name
'Brennessel, William W.'
'Ellis, John E.'
_publ_section_title
;
 Homoleptic 2,2'-bipyridine metalates(--I) of iron and cobalt, one
 cocrystallized with an anthracene radical anion and the other with
 neutral anthracene
;
_journal_coeditor_code           OV3050
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              828
_journal_page_last               832
_journal_paper_doi               10.1107/S2053229614017070
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[K (C18 H36 N2 O6)] [Co (C10 H8 N2)2], 0.5C14 H10, 2C4 H8 O'
_chemical_formula_moiety
'C18 H36 K N2 O6 +, C20 H16 Co N4 -, 0.5(C14 H10), 2(C4 H8 O)'
_chemical_formula_sum            'C53 H73 Co K N6 O8'
_chemical_formula_weight         1020.20
_chemical_name_common            2225
_chemical_name_systematic
;
([2.2.2]Cryptand)potassium(I) bis(2,2'-bipyridine)cobaltate(--I) anthrancene
hemisolvate tetrahydrofuran disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014
_cell_angle_alpha                99.1054(13)
_cell_angle_beta                 90.8279(14)
_cell_angle_gamma                109.2433(13)
_cell_formula_units_Z            2
_cell_length_a                   10.5981(8)
_cell_length_b                   14.4323(11)
_cell_length_c                   18.4886(15)
_cell_measurement_reflns_used    3379
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.32
_cell_volume                     2629.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26404
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.031
_diffrn_reflns_theta_min         1.118
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2012)'
_exptl_crystal_colour            purple-black
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       rod
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         9299
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0385P)²+0.7396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                7616
_reflns_number_total             9299
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ov3050sup1.cif
_cod_data_source_block           2
_cod_database_code               2019636
_cod_database_fobs_code          2019636
#BEGIN Tags that were not found in dictionaries:
_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   0.836
_shelx_estimated_absorpt_t_max   0.946
_shelxl_version_number           2.014
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.79825(2) 0.68786(2) 0.27461(2) 0.02917(7) Uani d 1 . .
N N1 0.73827(14) 0.76779(10) 0.34643(8) 0.0316(3) Uani d 1 . .
N N2 0.94887(14) 0.72689(10) 0.34143(7) 0.0303(3) Uani d 1 . .
N N3 0.70742(14) 0.69375(10) 0.18865(8) 0.0327(3) Uani d 1 . .
N N4 0.80414(14) 0.56819(10) 0.21983(8) 0.0327(3) Uani d 1 . .
C C1 0.61916(18) 0.78591(13) 0.34510(10) 0.0363(4) Uani d 1 . .
H H1A 0.5560 0.7523 0.3045 0.044 Uiso calc 1 . .
C C2 0.5853(2) 0.84865(14) 0.39785(11) 0.0428(5) Uani d 1 . .
H H2A 0.5015 0.8586 0.3933 0.051 Uiso calc 1 . .
C C3 0.6766(2) 0.89921(14) 0.45989(11) 0.0467(5) Uani d 1 . .
H H3A 0.6560 0.9445 0.4970 0.056 Uiso calc 1 . .
C C4 0.7945(2) 0.88103(14) 0.46467(10) 0.0421(5) Uani d 1 . .
H H4A 0.8556 0.9129 0.5064 0.051 Uiso calc 1 . .
C C5 0.82746(18) 0.81573(12) 0.40890(9) 0.0328(4) Uani d 1 . .
C C6 0.94642(18) 0.79272(12) 0.40590(9) 0.0327(4) Uani d 1 . .
C C7 1.0599(2) 0.83344(13) 0.45681(10) 0.0406(5) Uani d 1 . .
H H7A 1.0563 0.8768 0.5005 0.049 Uiso calc 1 . .
C C8 1.1743(2) 0.81149(14) 0.44420(11) 0.0466(5) Uani d 1 . .
H H8A 1.2505 0.8397 0.4782 0.056 Uiso calc 1 . .
C C9 1.17644(19) 0.74547(13) 0.37890(11) 0.0407(4) Uani d 1 . .
H H9A 1.2546 0.7288 0.3684 0.049 Uiso calc 1 . .
C C10 1.06525(17) 0.70633(12) 0.33152(10) 0.0338(4) Uani d 1 . .
H H10A 1.0686 0.6616 0.2886 0.041 Uiso calc 1 . .
C C11 0.66737(17) 0.77004(14) 0.17334(10) 0.0380(4) Uani d 1 . .
H H11A 0.6849 0.8273 0.2103 0.046 Uiso calc 1 . .
C C12 0.60390(19) 0.76895(16) 0.10826(11) 0.0474(5) Uani d 1 . .
H H12A 0.5789 0.8244 0.1008 0.057 Uiso calc 1 . .
C C13 0.57571(19) 0.68474(18) 0.05212(11) 0.0505(5) Uani d 1 . .
H H13A 0.5286 0.6813 0.0071 0.061 Uiso calc 1 . .
C C14 0.61799(18) 0.60868(16) 0.06431(10) 0.0442(5) Uani d 1 . .
H H14A 0.6006 0.5517 0.0270 0.053 Uiso calc 1 . .
C C15 0.68694(16) 0.61284(13) 0.13113(9) 0.0350(4) Uani d 1 . .
C C16 0.74272(17) 0.54251(13) 0.14845(10) 0.0355(4) Uani d 1 . .
C C17 0.7434(2) 0.45519(15) 0.10176(11) 0.0470(5) Uani d 1 . .
H H17A 0.7040 0.4402 0.0530 0.056 Uiso calc 1 . .
C C18 0.7995(2) 0.39217(15) 0.12556(12) 0.0529(6) Uani d 1 . .
H H18A 0.8018 0.3344 0.0936 0.064 Uiso calc 1 . .
C C19 0.85409(19) 0.41464(14) 0.19876(12) 0.0459(5) Uani d 1 . .
H H19A 0.8901 0.3704 0.2176 0.055 Uiso calc 1 . .
C C20 0.85480(17) 0.50058(12) 0.24235(11) 0.0362(4) Uani d 1 . .
H H20A 0.8928 0.5144 0.2914 0.043 Uiso calc 1 . .
K K1 0.20912(4) 0.21094(3) 0.24133(2) 0.02954(9) Uani d 1 . .
N N5 0.10809(15) -0.01034(10) 0.24458(8) 0.0347(3) Uani d 1 . .
N N6 0.31118(14) 0.43454(10) 0.23696(8) 0.0332(3) Uani d 1 . .
O O1 0.38212(12) 0.12138(9) 0.29969(6) 0.0385(3) Uani d 1 . .
O O2 0.46266(12) 0.32999(9) 0.30661(7) 0.0390(3) Uani d 1 . .
O O3 -0.01121(12) 0.13026(9) 0.32558(7) 0.0398(3) Uani d 1 . .
O O4 0.06812(12) 0.33387(8) 0.30799(6) 0.0368(3) Uani d 1 . .
O O5 0.10657(12) 0.07044(9) 0.10631(6) 0.0359(3) Uani d 1 . .
O O6 0.22491(12) 0.27768(9) 0.10430(6) 0.0368(3) Uani d 1 . .
C C21 0.2210(2) -0.04156(13) 0.26402(11) 0.0421(5) Uani d 1 . .
H H21A 0.2712 -0.0488 0.2199 0.051 Uiso calc 1 . .
H H21B 0.1854 -0.1077 0.2790 0.051 Uiso calc 1 . .
C C22 0.3162(2) 0.03021(14) 0.32510(11) 0.0451(5) Uani d 1 . .
H H22A 0.2662 0.0428 0.3682 0.054 Uiso calc 1 . .
H H22B 0.3832 0.0014 0.3401 0.054 Uiso calc 1 . .
C C23 0.4818(2) 0.19048(15) 0.35253(11) 0.0468(5) Uani d 1 . .
H H23A 0.5462 0.1592 0.3672 0.056 Uiso calc 1 . .
H H23B 0.4393 0.2106 0.3969 0.056 Uiso calc 1 . .
C C24 0.55316(19) 0.27983(15) 0.31909(11) 0.0449(5) Uani d 1 . .
H H24A 0.6301 0.3250 0.3526 0.054 Uiso calc 1 . .
H H24B 0.5878 0.2588 0.2721 0.054 Uiso calc 1 . .
C C25 0.52743(18) 0.41829(14) 0.27688(11) 0.0407(4) Uani d 1 . .
H H25A 0.5447 0.4001 0.2250 0.049 Uiso calc 1 . .
H H25B 0.6144 0.4563 0.3048 0.049 Uiso calc 1 . .
C C26 0.43881(18) 0.48103(13) 0.28178(11) 0.0417(5) Uani d 1 . .
H H26A 0.4195 0.4961 0.3337 0.050 Uiso calc 1 . .
H H26B 0.4879 0.5451 0.2662 0.050 Uiso calc 1 . .
C C27 0.0074(2) -0.03195(13) 0.29957(11) 0.0426(5) Uani d 1 . .
H H27A 0.0545 -0.0178 0.3488 0.051 Uiso calc 1 . .
H H27B -0.0461 -0.1038 0.2891 0.051 Uiso calc 1 . .
C C28 -0.08581(19) 0.02676(13) 0.30119(11) 0.0438(5) Uani d 1 . .
H H28A -0.1292 0.0171 0.2515 0.053 Uiso calc 1 . .
H H28B -0.1567 0.0035 0.3350 0.053 Uiso calc 1 . .
C C29 -0.09545(19) 0.18865(14) 0.33696(11) 0.0445(5) Uani d 1 . .
H H29A -0.1607 0.1637 0.3731 0.053 Uiso calc 1 . .
H H29B -0.1459 0.1840 0.2903 0.053 Uiso calc 1 . .
C C30 -0.0116(2) 0.29495(14) 0.36483(11) 0.0459(5) Uani d 1 . .
H H30A -0.0701 0.3347 0.3798 0.055 Uiso calc 1 . .
H H30B 0.0469 0.2987 0.4082 0.055 Uiso calc 1 . .
C C31 0.14815(19) 0.43642(13) 0.33177(10) 0.0395(4) Uani d 1 . .
H H31A 0.2183 0.4417 0.3697 0.047 Uiso calc 1 . .
H H31B 0.0913 0.4744 0.3535 0.047 Uiso calc 1 . .
C C32 0.21215(19) 0.47878(13) 0.26651(10) 0.0388(4) Uani d 1 . .
H H32A 0.1413 0.4675 0.2274 0.047 Uiso calc 1 . .
H H32B 0.2565 0.5516 0.2812 0.047 Uiso calc 1 . .
C C33 0.0463(2) -0.06567(13) 0.17143(10) 0.0403(4) Uani d 1 . .
H H33A -0.0464 -0.0648 0.1664 0.048 Uiso calc 1 . .
H H33B 0.0412 -0.1360 0.1678 0.048 Uiso calc 1 . .
C C34 0.12195(19) -0.02352(13) 0.10919(10) 0.0373(4) Uani d 1 . .
H H34A 0.2180 -0.0149 0.1171 0.045 Uiso calc 1 . .
H H34B 0.0864 -0.0696 0.0623 0.045 Uiso calc 1 . .
C C35 0.16246(18) 0.11078(13) 0.04365(9) 0.0360(4) Uani d 1 . .
H H35A 0.1185 0.0643 -0.0019 0.043 Uiso calc 1 . .
H H35B 0.2594 0.1205 0.0448 0.043 Uiso calc 1 . .
C C36 0.14135(18) 0.20817(13) 0.04478(10) 0.0366(4) Uani d 1 . .
H H36A 0.1650 0.2320 -0.0022 0.044 Uiso calc 1 . .
H H36B 0.0462 0.2006 0.0515 0.044 Uiso calc 1 . .
C C37 0.21844(19) 0.37532(13) 0.10715(10) 0.0383(4) Uani d 1 . .
H H37A 0.1309 0.3773 0.1239 0.046 Uiso calc 1 . .
H H37B 0.2279 0.3939 0.0577 0.046 Uiso calc 1 . .
C C38 0.33039(19) 0.44715(13) 0.15991(10) 0.0391(4) Uani d 1 . .
H H38A 0.4159 0.4378 0.1461 0.047 Uiso calc 1 . .
H H38B 0.3375 0.5161 0.1554 0.047 Uiso calc 1 . .
O O7 0.13286(14) 0.74744(10) 0.04490(8) 0.0533(4) Uani d 1 . .
C C39 0.0381(2) 0.65889(16) 0.06289(14) 0.0586(6) Uani d 1 . .
H H39A -0.0069 0.6124 0.0175 0.070 Uiso calc 1 . .
H H39B -0.0309 0.6756 0.0926 0.070 Uiso calc 1 . .
C C40 0.1144(2) 0.61194(16) 0.10591(13) 0.0561(6) Uani d 1 . .
H H40A 0.1400 0.5605 0.0735 0.067 Uiso calc 1 . .
H H40B 0.0610 0.5813 0.1448 0.067 Uiso calc 1 . .
C C41 0.2363(2) 0.69890(16) 0.13853(12) 0.0544(5) Uani d 1 . .
H H41A 0.2179 0.7349 0.1851 0.065 Uiso calc 1 . .
H H41B 0.3135 0.6770 0.1475 0.065 Uiso calc 1 . .
C C42 0.26071(19) 0.76210(14) 0.07959(12) 0.0459(5) Uani d 1 . .
H H42A 0.3052 0.8332 0.1012 0.055 Uiso calc 1 . .
H H42B 0.3188 0.7418 0.0435 0.055 Uiso calc 1 . .
O O8 0.6164(13) 0.0464(13) 0.1748(6) 0.122(3) Uani d 0.388(3) A 1
C C43 0.5026(11) 0.0357(14) 0.1278(10) 0.076(4) Uani d 0.388(3) A 1
H H43A 0.4318 0.0516 0.1563 0.091 Uiso calc 0.388(3) A 1
H H43B 0.4651 -0.0329 0.0995 0.091 Uiso calc 0.388(3) A 1
C C44 0.5586(9) 0.1101(9) 0.0777(9) 0.085(4) Uani d 0.388(3) A 1
H H44A 0.5752 0.1793 0.1029 0.102 Uiso calc 0.388(3) A 1
H H44B 0.4989 0.0962 0.0327 0.102 Uiso calc 0.388(3) A 1
C C45 0.6877(8) 0.0909(7) 0.0610(4) 0.0563(19) Uani d 0.388(3) A 1
H H45A 0.6721 0.0326 0.0215 0.068 Uiso calc 0.388(3) A 1
H H45B 0.7544 0.1498 0.0461 0.068 Uiso calc 0.388(3) A 1
C C46 0.7330(11) 0.0711(14) 0.1325(6) 0.101(5) Uani d 0.388(3) A 1
H H46A 0.7684 0.0151 0.1238 0.121 Uiso calc 0.388(3) A 1
H H46B 0.8044 0.1309 0.1588 0.121 Uiso calc 0.388(3) A 1
O O8' 0.7052(8) 0.0335(7) 0.1470(7) 0.129(3) Uani d 0.413(3) B 5
C C43' 0.5802(14) 0.0279(15) 0.1804(10) 0.100(4) Uani d 0.413(3) B 5
H H43C 0.5978 0.0696 0.2299 0.120 Uiso calc 0.413(3) B 5
H H43D 0.5290 -0.0417 0.1850 0.120 Uiso calc 0.413(3) B 5
C C44' 0.5049(11) 0.0654(13) 0.1309(10) 0.081(4) Uani d 0.413(3) B 5
H H44C 0.4523 0.1019 0.1593 0.098 Uiso calc 0.413(3) B 5
H H44D 0.4429 0.0096 0.0955 0.098 Uiso calc 0.413(3) B 5
C C45' 0.6087(12) 0.1335(10) 0.0917(10) 0.121(5) Uani d 0.413(3) B 5
H H45C 0.5816 0.1210 0.0386 0.146 Uiso calc 0.413(3) B 5
H H45D 0.6218 0.2040 0.1120 0.146 Uiso calc 0.413(3) B 5
C C46' 0.7346(12) 0.1109(12) 0.1037(10) 0.138(5) Uani d 0.413(3) B 5
H H46C 0.7661 0.0889 0.0560 0.166 Uiso calc 0.413(3) B 5
H H46D 0.8058 0.1711 0.1296 0.166 Uiso calc 0.413(3) B 5
O O8" 0.5137(16) 0.0635(15) 0.0627(9) 0.136(7) Uani d 0.199(3) C 6
C C43" 0.624(2) 0.0295(16) 0.0456(8) 0.105(6) Uani d 0.199(3) C 6
H H43E 0.6504 0.0393 -0.0045 0.126 Uiso calc 0.199(3) C 6
H H43F 0.5990 -0.0423 0.0480 0.126 Uiso calc 0.199(3) C 6
C C44" 0.7370(17) 0.089(2) 0.1009(14) 0.136(6) Uani d 0.199(3) C 6
H H44E 0.7987 0.1463 0.0818 0.163 Uiso calc 0.199(3) C 6
H H44F 0.7883 0.0473 0.1148 0.163 Uiso calc 0.199(3) C 6
C C45" 0.6685(17) 0.1233(15) 0.1652(9) 0.117(7) Uani d 0.199(3) C 6
H H45E 0.6451 0.0742 0.1989 0.140 Uiso calc 0.199(3) C 6
H H45F 0.7262 0.1885 0.1929 0.140 Uiso calc 0.199(3) C 6
C C46" 0.5447(17) 0.1318(15) 0.1305(9) 0.079(5) Uani d 0.199(3) C 6
H H46E 0.4697 0.1144 0.1628 0.095 Uiso calc 0.199(3) C 6
H H46F 0.5612 0.2006 0.1218 0.095 Uiso calc 0.199(3) C 6
C C47 0.34197(17) 0.62250(12) 0.48693(9) 0.0306(4) Uani d 1 . .
H H47A 0.3772 0.6821 0.4673 0.037 Uiso calc 1 . .
C C48 0.21420(17) 0.59539(13) 0.50810(9) 0.0332(4) Uani d 1 . .
H H48A 0.1608 0.6356 0.5025 0.040 Uiso calc 1 . .
C C49 0.16054(17) 0.50724(13) 0.53843(9) 0.0334(4) Uani d 1 . .
H H49A 0.0719 0.4897 0.5539 0.040 Uiso calc 1 . .
C C50 0.23424(16) 0.44747(13) 0.54566(9) 0.0316(4) Uani d 1 . .
H H50A 0.1966 0.3888 0.5661 0.038 Uiso calc 1 . .
C C51 0.36826(16) 0.47229(12) 0.52272(9) 0.0268(3) Uani d 1 . .
C C52 0.44457(16) 0.41122(12) 0.52806(9) 0.0290(4) Uani d 1 . .
H H52A 0.4069 0.3511 0.5468 0.035 Uiso calc 1 . .
C C53 0.57645(16) 0.43707(12) 0.50624(9) 0.0270(4) Uani d 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Co1 N1 . . 102.15(6) ?
N3 Co1 N2 . . 153.20(6) y
N1 Co1 N2 . . 83.09(6) y
N3 Co1 N4 . . 83.16(6) y
N1 Co1 N4 . . 156.15(6) y
N2 Co1 N4 . . 102.73(6) ?
C1 N1 C5 . . 116.32(15) ?
C1 N1 Co1 . . 127.86(12) ?
C5 N1 Co1 . . 115.81(12) ?
C10 N2 C6 . . 116.46(15) ?
C10 N2 Co1 . . 127.37(12) ?
C6 N2 Co1 . . 115.85(12) ?
C11 N3 C15 . . 116.26(15) ?
C11 N3 Co1 . . 128.00(12) ?
C15 N3 Co1 . . 115.56(12) ?
C20 N4 C16 . . 116.13(15) ?
C20 N4 Co1 . . 128.02(12) ?
C16 N4 Co1 . . 115.76(12) ?
C2 C1 N1 . . 124.48(18) ?
C2 C1 H1A . . 117.8 ?
N1 C1 H1A . . 117.8 ?
C1 C2 C3 . . 119.28(19) ?
C1 C2 H2A . . 120.4 ?
C3 C2 H2A . . 120.4 ?
C4 C3 C2 . . 118.26(18) ?
C4 C3 H3A . . 120.9 ?
C2 C3 H3A . . 120.9 ?
C3 C4 C5 . . 121.29(18) ?
C3 C4 H4A . . 119.4 ?
C5 C4 H4A . . 119.4 ?
C6 C5 N1 . . 112.55(15) ?
C6 C5 C4 . . 127.12(17) ?
N1 C5 C4 . . 120.31(17) ?
C5 C6 N2 . . 112.67(15) ?
C5 C6 C7 . . 126.90(16) ?
N2 C6 C7 . . 120.28(17) ?
C8 C7 C6 . . 121.15(18) ?
C8 C7 H7A . . 119.4 ?
C6 C7 H7A . . 119.4 ?
C7 C8 C9 . . 118.33(18) ?
C7 C8 H8A . . 120.8 ?
C9 C8 H8A . . 120.8 ?
C10 C9 C8 . . 119.21(18) ?
C10 C9 H9A . . 120.4 ?
C8 C9 H9A . . 120.4 ?
C9 C10 N2 . . 124.56(17) ?
C9 C10 H10A . . 117.7 ?
N2 C10 H10A . . 117.7 ?
C12 C11 N3 . . 124.14(18) ?
C12 C11 H11A . . 117.9 ?
N3 C11 H11A . . 117.9 ?
C11 C12 C13 . . 119.5(2) ?
C11 C12 H12A . . 120.3 ?
C13 C12 H12A . . 120.3 ?
C14 C13 C12 . . 118.16(18) ?
C14 C13 H13A . . 120.9 ?
C12 C13 H13A . . 120.9 ?
C13 C14 C15 . . 121.31(19) ?
C13 C14 H14A . . 119.3 ?
C15 C14 H14A . . 119.3 ?
N3 C15 C16 . . 112.94(15) ?
N3 C15 C14 . . 120.45(18) ?
C16 C15 C14 . . 126.61(17) ?
N4 C16 C15 . . 112.57(15) ?
N4 C16 C17 . . 120.69(18) ?
C15 C16 C17 . . 126.73(18) ?
C18 C17 C16 . . 121.03(19) ?
C18 C17 H17A . . 119.5 ?
C16 C17 H17A . . 119.5 ?
C17 C18 C19 . . 118.39(18) ?
C17 C18 H18A . . 120.8 ?
C19 C18 H18A . . 120.8 ?
C20 C19 C18 . . 119.4(2) ?
C20 C19 H19A . . 120.3 ?
C18 C19 H19A . . 120.3 ?
C19 C20 N4 . . 124.13(19) ?
C19 C20 H20A . . 117.9 ?
N4 C20 H20A . . 117.9 ?
O2 K1 O4 . . 96.52(4) ?
O2 K1 O6 . . 99.43(4) ?
O4 K1 O6 . . 95.87(4) ?
O2 K1 O3 . . 122.29(4) ?
O4 K1 O3 . . 60.26(3) ?
O6 K1 O3 . . 132.34(4) ?
O2 K1 O1 . . 60.00(4) ?
O4 K1 O1 . . 132.66(4) ?
O6 K1 O1 . . 126.36(4) ?
O3 K1 O1 . . 96.17(4) ?
O2 K1 O5 . . 135.91(4) ?
O4 K1 O5 . . 122.06(4) ?
O6 K1 O5 . . 59.44(3) ?
O3 K1 O5 . . 96.87(4) ?
O1 K1 O5 . . 99.64(4) ?
O2 K1 N5 . . 120.09(4) ?
O4 K1 N5 . . 120.23(4) ?
O6 K1 N5 . . 119.44(4) ?
O3 K1 N5 . . 60.34(4) ?
O1 K1 N5 . . 60.32(4) ?
O5 K1 N5 . . 60.25(4) ?
O2 K1 N6 . . 60.10(4) ?
O4 K1 N6 . . 59.95(4) ?
O6 K1 N6 . . 60.19(4) ?
O3 K1 N6 . . 119.89(4) ?
O1 K1 N6 . . 119.84(4) ?
O5 K1 N6 . . 119.39(4) ?
N5 K1 N6 . . 179.63(4) ?
C21 N5 C27 . . 109.62(14) ?
C21 N5 C33 . . 109.29(14) ?
C27 N5 C33 . . 109.38(14) ?
C21 N5 K1 . . 109.31(10) ?
C27 N5 K1 . . 109.60(10) ?
C33 N5 K1 . . 109.64(10) ?
C32 N6 C26 . . 109.79(14) ?
C32 N6 C38 . . 110.31(14) ?
C26 N6 C38 . . 110.45(14) ?
C32 N6 K1 . . 109.34(10) ?
C26 N6 K1 . . 108.90(10) ?
C38 N6 K1 . . 108.00(10) ?
C23 O1 C22 . . 112.27(14) ?
C23 O1 K1 . . 112.18(11) ?
C22 O1 K1 . . 115.34(11) ?
C24 O2 C25 . . 111.23(14) ?
C24 O2 K1 . . 116.38(10) ?
C25 O2 K1 . . 116.16(10) ?
C29 O3 C28 . . 112.06(14) ?
C29 O3 K1 . . 113.34(10) ?
C28 O3 K1 . . 114.84(10) ?
C30 O4 C31 . . 110.94(13) ?
C30 O4 K1 . . 113.84(10) ?
C31 O4 K1 . . 114.99(10) ?
C34 O5 C35 . . 112.29(13) ?
C34 O5 K1 . . 112.03(9) ?
C35 O5 K1 . . 111.76(9) ?
C37 O6 C36 . . 112.19(13) ?
C37 O6 K1 . . 115.01(10) ?
C36 O6 K1 . . 115.52(9) ?
N5 C21 C22 . . 113.55(15) ?
N5 C21 H21A . . 108.9 ?
C22 C21 H21A . . 108.9 ?
N5 C21 H21B . . 108.9 ?
C22 C21 H21B . . 108.9 ?
H21A C21 H21B . . 107.7 ?
O1 C22 C21 . . 108.92(15) ?
O1 C22 H22A . . 109.9 ?
C21 C22 H22A . . 109.9 ?
O1 C22 H22B . . 109.9 ?
C21 C22 H22B . . 109.9 ?
H22A C22 H22B . . 108.3 ?
O1 C23 C24 . . 108.60(15) ?
O1 C23 H23A . . 110.0 ?
C24 C23 H23A . . 110.0 ?
O1 C23 H23B . . 110.0 ?
C24 C23 H23B . . 110.0 ?
H23A C23 H23B . . 108.4 ?
O2 C24 C23 . . 109.00(16) ?
O2 C24 H24A . . 109.9 ?
C23 C24 H24A . . 109.9 ?
O2 C24 H24B . . 109.9 ?
C23 C24 H24B . . 109.9 ?
H24A C24 H24B . . 108.3 ?
O2 C25 C26 . . 109.05(14) ?
O2 C25 H25A . . 109.9 ?
C26 C25 H25A . . 109.9 ?
O2 C25 H25B . . 109.9 ?
C26 C25 H25B . . 109.9 ?
H25A C25 H25B . . 108.3 ?
N6 C26 C25 . . 114.18(15) ?
N6 C26 H26A . . 108.7 ?
C25 C26 H26A . . 108.7 ?
N6 C26 H26B . . 108.7 ?
C25 C26 H26B . . 108.7 ?
H26A C26 H26B . . 107.6 ?
N5 C27 C28 . . 113.94(15) ?
N5 C27 H27A . . 108.8 ?
C28 C27 H27A . . 108.8 ?
N5 C27 H27B . . 108.8 ?
C28 C27 H27B . . 108.8 ?
H27A C27 H27B . . 107.7 ?
O3 C28 C27 . . 109.10(15) ?
O3 C28 H28A . . 109.9 ?
C27 C28 H28A . . 109.9 ?
O3 C28 H28B . . 109.9 ?
C27 C28 H28B . . 109.9 ?
H28A C28 H28B . . 108.3 ?
O3 C29 C30 . . 109.21(16) ?
O3 C29 H29A . . 109.8 ?
C30 C29 H29A . . 109.8 ?
O3 C29 H29B . . 109.8 ?
C30 C29 H29B . . 109.8 ?
H29A C29 H29B . . 108.3 ?
O4 C30 C29 . . 109.00(15) ?
O4 C30 H30A . . 109.9 ?
C29 C30 H30A . . 109.9 ?
O4 C30 H30B . . 109.9 ?
C29 C30 H30B . . 109.9 ?
H30A C30 H30B . . 108.3 ?
O4 C31 C32 . . 108.83(14) ?
O4 C31 H31A . . 109.9 ?
C32 C31 H31A . . 109.9 ?
O4 C31 H31B . . 109.9 ?
C32 C31 H31B . . 109.9 ?
H31A C31 H31B . . 108.3 ?
N6 C32 C31 . . 113.05(15) ?
N6 C32 H32A . . 109.0 ?
C31 C32 H32A . . 109.0 ?
N6 C32 H32B . . 109.0 ?
C31 C32 H32B . . 109.0 ?
H32A C32 H32B . . 107.8 ?
N5 C33 C34 . . 113.22(14) ?
N5 C33 H33A . . 108.9 ?
C34 C33 H33A . . 108.9 ?
N5 C33 H33B . . 108.9 ?
C34 C33 H33B . . 108.9 ?
H33A C33 H33B . . 107.7 ?
O5 C34 C33 . . 108.46(15) ?
O5 C34 H34A . . 110.0 ?
C33 C34 H34A . . 110.0 ?
O5 C34 H34B . . 110.0 ?
C33 C34 H34B . . 110.0 ?
H34A C34 H34B . . 108.4 ?
O5 C35 C36 . . 108.68(14) ?
O5 C35 H35A . . 110.0 ?
C36 C35 H35A . . 110.0 ?
O5 C35 H35B . . 110.0 ?
C36 C35 H35B . . 110.0 ?
H35A C35 H35B . . 108.3 ?
O6 C36 C35 . . 107.88(14) ?
O6 C36 H36A . . 110.1 ?
C35 C36 H36A . . 110.1 ?
O6 C36 H36B . . 110.1 ?
C35 C36 H36B . . 110.1 ?
H36A C36 H36B . . 108.4 ?
O6 C37 C38 . . 108.38(15) ?
O6 C37 H37A . . 110.0 ?
C38 C37 H37A . . 110.0 ?
O6 C37 H37B . . 110.0 ?
C38 C37 H37B . . 110.0 ?
H37A C37 H37B . . 108.4 ?
N6 C38 C37 . . 113.16(14) ?
N6 C38 H38A . . 108.9 ?
C37 C38 H38A . . 108.9 ?
N6 C38 H38B . . 108.9 ?
C37 C38 H38B . . 108.9 ?
H38A C38 H38B . . 107.8 ?
C42 O7 C39 . . 108.73(15) ?
O7 C39 C40 . . 107.27(17) ?
O7 C39 H39A . . 110.3 ?
C40 C39 H39A . . 110.3 ?
O7 C39 H39B . . 110.3 ?
C40 C39 H39B . . 110.3 ?
H39A C39 H39B . . 108.5 ?
C39 C40 C41 . . 103.07(17) ?
C39 C40 H40A . . 111.1 ?
C41 C40 H40A . . 111.2 ?
C39 C40 H40B . . 111.1 ?
C41 C40 H40B . . 111.1 ?
H40A C40 H40B . . 109.1 ?
C42 C41 C40 . . 102.07(17) ?
C42 C41 H41A . . 111.4 ?
C40 C41 H41A . . 111.4 ?
C42 C41 H41B . . 111.4 ?
C40 C41 H41B . . 111.4 ?
H41A C41 H41B . . 109.2 ?
O7 C42 C41 . . 106.77(16) ?
O7 C42 H42A . . 110.4 ?
C41 C42 H42A . . 110.4 ?
O7 C42 H42B . . 110.4 ?
C41 C42 H42B . . 110.4 ?
H42A C42 H42B . . 108.6 ?
C43 O8 C46 . . 107.8(8) ?
O8 C43 C44 . . 103.3(9) ?
O8 C43 H43A . . 111.1 ?
C44 C43 H43A . . 111.1 ?
O8 C43 H43B . . 111.1 ?
C44 C43 H43B . . 111.1 ?
H43A C43 H43B . . 109.1 ?
C43 C44 C45 . . 100.2(8) ?
C43 C44 H44A . . 111.7 ?
C45 C44 H44A . . 111.7 ?
C43 C44 H44B . . 111.7 ?
C45 C44 H44B . . 111.7 ?
H44A C44 H44B . . 109.5 ?
C46 C45 C44 . . 103.3(7) ?
C46 C45 H45A . . 111.1 ?
C44 C45 H45A . . 111.1 ?
C46 C45 H45B . . 111.1 ?
C44 C45 H45B . . 111.1 ?
H45A C45 H45B . . 109.1 ?
O8 C46 C45 . . 106.3(7) ?
O8 C46 H46A . . 110.5 ?
C45 C46 H46A . . 110.5 ?
O8 C46 H46B . . 110.5 ?
C45 C46 H46B . . 110.5 ?
H46A C46 H46B . . 108.7 ?
C46' O8' C43' . . 107.9(8) ?
O8' C43' C44' . . 105.9(9) ?
O8' C43' H43C . . 110.6 ?
C44' C43' H43C . . 110.6 ?
O8' C43' H43D . . 110.6 ?
C44' C43' H43D . . 110.6 ?
H43C C43' H43D . . 108.7 ?
C43' C44' C45' . . 105.5(8) ?
C43' C44' H44C . . 110.6 ?
C45' C44' H44C . . 110.6 ?
C43' C44' H44D . . 110.7 ?
C45' C44' H44D . . 110.6 ?
H44C C44' H44D . . 108.8 ?
C46' C45' C44' . . 105.8(7) ?
C46' C45' H45C . . 110.6 ?
C44' C45' H45C . . 110.6 ?
C46' C45' H45D . . 110.6 ?
C44' C45' H45D . . 110.6 ?
H45C C45' H45D . . 108.7 ?
O8' C46' C45' . . 107.7(8) ?
O8' C46' H46C . . 110.2 ?
C45' C46' H46C . . 110.2 ?
O8' C46' H46D . . 110.2 ?
C45' C46' H46D . . 110.2 ?
H46C C46' H46D . . 108.5 ?
C46" O8" C43" . . 109.9(8) ?
O8" C43" C44" . . 107.1(9) ?
O8" C43" H43E . . 110.3 ?
C44" C43" H43E . . 110.3 ?
O8" C43" H43F . . 110.3 ?
C44" C43" H43F . . 110.3 ?
H43E C43" H43F . . 108.5 ?
C43" C44" C45" . . 103.6(9) ?
C43" C44" H44E . . 111.0 ?
C45" C44" H44E . . 111.0 ?
C43" C44" H44F . . 111.0 ?
C45" C44" H44F . . 111.0 ?
H44E C44" H44F . . 109.0 ?
C46" C45" C44" . . 103.8(10) ?
C46" C45" H45E . . 111.0 ?
C44" C45" H45E . . 111.0 ?
C46" C45" H45F . . 111.0 ?
C44" C45" H45F . . 111.0 ?
H45E C45" H45F . . 109.0 ?
O8" C46" C45" . . 106.2(8) ?
O8" C46" H46E . . 110.5 ?
C45" C46" H46E . . 110.5 ?
O8" C46" H46F . . 110.5 ?
C45" C46" H46F . . 110.5 ?
H46E C46" H46F . . 108.7 ?
C48 C47 C53 . 2_666 121.03(16) ?
C48 C47 H47A . . 119.5 ?
C53 C47 H47A 2_666 . 119.5 ?
C47 C48 C49 . . 120.25(16) ?
C47 C48 H48A . . 119.9 ?
C49 C48 H48A . . 119.9 ?
C50 C49 C48 . . 120.93(16) ?
C50 C49 H49A . . 119.5 ?
C48 C49 H49A . . 119.5 ?
C49 C50 C51 . . 120.57(16) ?
C49 C50 H50A . . 119.7 ?
C51 C50 H50A . . 119.7 ?
C52 C51 C50 . . 121.63(15) ?
C52 C51 C53 . 2_666 120.00(14) ?
C50 C51 C53 . 2_666 118.37(15) ?
C51 C52 C53 . . 121.06(15) ?
C51 C52 H52A . . 119.5 ?
C53 C52 H52A . . 119.5 ?
C52 C53 C47 . 2_666 122.24(15) ?
C52 C53 C51 . 2_666 118.94(15) ?
C47 C53 C51 2_666 2_666 118.81(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N3 . 1.8742(14) y
Co1 N1 . 1.8764(14) y
Co1 N2 . 1.8767(14) y
Co1 N4 . 1.8794(14) y
N1 C1 . 1.372(2) ?
N1 C5 . 1.411(2) ?
N2 C10 . 1.369(2) ?
N2 C6 . 1.408(2) ?
N3 C11 . 1.370(2) ?
N3 C15 . 1.405(2) ?
N4 C20 . 1.372(2) ?
N4 C16 . 1.401(2) ?
C1 C2 . 1.358(3) ?
C1 H1A . 0.9500 ?
C2 C3 . 1.422(3) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.363(3) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.412(2) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.405(3) y
C6 C7 . 1.415(2) ?
C7 C8 . 1.365(3) ?
C7 H7A . 0.9500 ?
C8 C9 . 1.420(3) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.360(2) ?
C9 H9A . 0.9500 ?
C10 H10A . 0.9500 ?
C11 C12 . 1.365(3) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.413(3) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.363(3) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.409(3) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.405(3) y
C16 C17 . 1.413(3) ?
C17 C18 . 1.360(3) ?
C17 H17A . 0.9500 ?
C18 C19 . 1.409(3) ?
C18 H18A . 0.9500 ?
C19 C20 . 1.366(3) ?
C19 H19A . 0.9500 ?
C20 H20A . 0.9500 ?
K1 O2 . 2.7993(12) ?
K1 O4 . 2.8300(12) ?
K1 O6 . 2.8377(12) ?
K1 O3 . 2.8499(12) ?
K1 O1 . 2.8536(13) ?
K1 O5 . 2.8968(12) ?
K1 N5 . 3.0262(14) ?
K1 N6 . 3.0618(14) ?
N5 C21 . 1.469(2) ?
N5 C27 . 1.477(2) ?
N5 C33 . 1.478(2) ?
N6 C32 . 1.468(2) ?
N6 C26 . 1.470(2) ?
N6 C38 . 1.473(2) ?
O1 C23 . 1.425(2) ?
O1 C22 . 1.428(2) ?
O2 C24 . 1.415(2) ?
O2 C25 . 1.433(2) ?
O3 C29 . 1.413(2) ?
O3 C28 . 1.434(2) ?
O4 C30 . 1.426(2) ?
O4 C31 . 1.435(2) ?
O5 C34 . 1.427(2) ?
O5 C35 . 1.428(2) ?
O6 C37 . 1.426(2) ?
O6 C36 . 1.428(2) ?
C21 C22 . 1.508(3) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.497(3) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.499(3) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C28 . 1.496(3) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 C30 . 1.499(3) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C31 C32 . 1.508(3) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 C34 . 1.505(3) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 C36 . 1.491(3) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C37 C38 . 1.507(3) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
O7 C42 . 1.426(2) ?
O7 C39 . 1.432(2) ?
C39 C40 . 1.503(3) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C40 C41 . 1.509(3) ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
C41 C42 . 1.501(3) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
O8 C43 . 1.428(9) ?
O8 C46 . 1.446(8) ?
C43 C44 . 1.508(9) ?
C43 H43A . 0.9900 ?
C43 H43B . 0.9900 ?
C44 C45 . 1.509(9) ?
C44 H44A . 0.9900 ?
C44 H44B . 0.9900 ?
C45 C46 . 1.501(8) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
C46 H46A . 0.9900 ?
C46 H46B . 0.9900 ?
O8' C46' . 1.430(9) ?
O8' C43' . 1.453(9) ?
C43' C44' . 1.479(9) ?
C43' H43C . 0.9900 ?
C43' H43D . 0.9900 ?
C44' C45' . 1.496(8) ?
C44' H44C . 0.9900 ?
C44' H44D . 0.9900 ?
C45' C46' . 1.495(9) ?
C45' H45C . 0.9900 ?
C45' H45D . 0.9900 ?
C46' H46C . 0.9900 ?
C46' H46D . 0.9900 ?
O8" C46" . 1.427(9) ?
O8" C43" . 1.432(9) ?
C43" C44" . 1.492(10) ?
C43" H43E . 0.9900 ?
C43" H43F . 0.9900 ?
C44" C45" . 1.504(9) ?
C44" H44E . 0.9900 ?
C44" H44F . 0.9900 ?
C45" C46" . 1.502(9) ?
C45" H45E . 0.9900 ?
C45" H45F . 0.9900 ?
C46" H46E . 0.9900 ?
C46" H46F . 0.9900 ?
C47 C48 . 1.362(2) y
C47 C53 2_666 1.423(2) y
C47 H47A . 0.9500 ?
C48 C49 . 1.419(2) y
C48 H48A . 0.9500 ?
C49 C50 . 1.360(2) y
C49 H49A . 0.9500 ?
C50 C51 . 1.434(2) y
C50 H50A . 0.9500 ?
C51 C52 . 1.391(2) y
C51 C53 2_666 1.438(2) y
C52 C53 . 1.406(2) y
C52 H52A . 0.9500 ?
C53 C47 2_666 1.423(2) y
C53 C51 2_666 1.438(2) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N3 Co1 N1 C1 . . 27.24(15)
N2 Co1 N1 C1 . . -179.42(15)
N4 Co1 N1 C1 . . -73.5(2)
N3 Co1 N1 C5 . . -152.02(11)
N2 Co1 N1 C5 . . 1.32(11)
N4 Co1 N1 C5 . . 107.28(17)
N3 Co1 N2 C10 . . -71.4(2)
N1 Co1 N2 C10 . . -174.72(14)
N4 Co1 N2 C10 . . 28.77(14)
N3 Co1 N2 C6 . . 101.88(16)
N1 Co1 N2 C6 . . -1.45(11)
N4 Co1 N2 C6 . . -157.96(11)
N1 Co1 N3 C11 . . 29.96(15)
N2 Co1 N3 C11 . . -68.9(2)
N4 Co1 N3 C11 . . -173.63(15)
N1 Co1 N3 C15 . . -155.13(11)
N2 Co1 N3 C15 . . 106.04(16)
N4 Co1 N3 C15 . . 1.28(11)
N3 Co1 N4 C20 . . -176.92(15)
N1 Co1 N4 C20 . . -72.3(2)
N2 Co1 N4 C20 . . 29.63(15)
N3 Co1 N4 C16 . . -0.66(11)
N1 Co1 N4 C16 . . 104.00(18)
N2 Co1 N4 C16 . . -154.11(11)
C5 N1 C1 C2 . . 2.5(2)
Co1 N1 C1 C2 . . -176.74(14)
N1 C1 C2 C3 . . -0.8(3)
C1 C2 C3 C4 . . -1.3(3)
C2 C3 C4 C5 . . 1.6(3)
C1 N1 C5 C6 . . 179.71(14)
Co1 N1 C5 C6 . . -0.94(18)
C1 N1 C5 C4 . . -2.1(2)
Co1 N1 C5 C4 . . 177.21(12)
C3 C4 C5 C6 . . 178.02(17)
C3 C4 C5 N1 . . 0.2(3)
N1 C5 C6 N2 . . -0.2(2)
C4 C5 C6 N2 . . -178.23(16)
N1 C5 C6 C7 . . 175.24(16)
C4 C5 C6 C7 . . -2.8(3)
C10 N2 C6 C5 . . 175.33(14)
Co1 N2 C6 C5 . . 1.31(17)
C10 N2 C6 C7 . . -0.5(2)
Co1 N2 C6 C7 . . -174.50(12)
C5 C6 C7 C8 . . -174.02(17)
N2 C6 C7 C8 . . 1.1(3)
C6 C7 C8 C9 . . -0.8(3)
C7 C8 C9 C10 . . -0.2(3)
C8 C9 C10 N2 . . 0.9(3)
C6 N2 C10 C9 . . -0.5(2)
Co1 N2 C10 C9 . . 172.69(13)
C15 N3 C11 C12 . . 3.6(2)
Co1 N3 C11 C12 . . 178.50(14)
N3 C11 C12 C13 . . 0.3(3)
C11 C12 C13 C14 . . -2.5(3)
C12 C13 C14 C15 . . 0.6(3)
C11 N3 C15 C16 . . 173.87(15)
Co1 N3 C15 C16 . . -1.65(18)
C11 N3 C15 C14 . . -5.4(2)
Co1 N3 C15 C14 . . 179.04(12)
C13 C14 C15 N3 . . 3.5(3)
C13 C14 C15 C16 . . -175.70(18)
C20 N4 C16 C15 . . 176.64(14)
Co1 N4 C16 C15 . . -0.08(18)
C20 N4 C16 C17 . . -4.6(2)
Co1 N4 C16 C17 . . 178.72(13)
N3 C15 C16 N4 . . 1.1(2)
C14 C15 C16 N4 . . -179.66(16)
N3 C15 C16 C17 . . -177.63(16)
C14 C15 C16 C17 . . 1.6(3)
N4 C16 C17 C18 . . 2.2(3)
C15 C16 C17 C18 . . -179.15(18)
C16 C17 C18 C19 . . 1.6(3)
C17 C18 C19 C20 . . -3.0(3)
C18 C19 C20 N4 . . 0.5(3)
C16 N4 C20 C19 . . 3.3(2)
Co1 N4 C20 C19 . . 179.50(13)
C27 N5 C21 C22 . . -77.79(19)
C33 N5 C21 C22 . . 162.34(15)
K1 N5 C21 C22 . . 42.36(18)
C23 O1 C22 C21 . . -175.37(16)
K1 O1 C22 C21 . . 54.44(18)
N5 C21 C22 O1 . . -66.8(2)
C22 O1 C23 C24 . . 175.29(16)
K1 O1 C23 C24 . . -52.92(18)
C25 O2 C24 C23 . . 178.00(15)
K1 O2 C24 C23 . . -45.88(18)
O1 C23 C24 O2 . . 66.5(2)
C24 O2 C25 C26 . . -166.36(15)
K1 O2 C25 C26 . . 57.42(17)
C32 N6 C26 C25 . . 157.10(15)
C38 N6 C26 C25 . . -81.03(19)
K1 N6 C26 C25 . . 37.41(17)
O2 C25 C26 N6 . . -64.4(2)
C21 N5 C27 C28 . . 159.76(15)
C33 N5 C27 C28 . . -80.43(18)
K1 N5 C27 C28 . . 39.79(17)
C29 O3 C28 C27 . . -172.82(15)
K1 O3 C28 C27 . . 55.98(17)
N5 C27 C28 O3 . . -65.9(2)
C28 O3 C29 C30 . . 178.01(15)
K1 O3 C29 C30 . . -50.03(18)
C31 O4 C30 C29 . . 178.76(16)
K1 O4 C30 C29 . . -49.66(19)
O3 C29 C30 O4 . . 67.7(2)
C30 O4 C31 C32 . . -170.51(16)
K1 O4 C31 C32 . . 58.51(17)
C26 N6 C32 C31 . . -80.24(18)
C38 N6 C32 C31 . . 157.81(15)
K1 N6 C32 C31 . . 39.18(17)
O4 C31 C32 N6 . . -66.8(2)
C21 N5 C33 C34 . . -79.84(18)
C27 N5 C33 C34 . . 160.15(16)
K1 N5 C33 C34 . . 39.95(18)
C35 O5 C34 C33 . . -173.34(14)
K1 O5 C34 C33 . . 59.93(15)
N5 C33 C34 O5 . . -69.7(2)
C34 O5 C35 C36 . . 179.68(14)
K1 O5 C35 C36 . . -53.44(15)
C37 O6 C36 C35 . . 176.19(14)
K1 O6 C36 C35 . . -49.33(16)
O5 C35 C36 O6 . . 69.47(18)
C36 O6 C37 C38 . . -167.67(14)
K1 O6 C37 C38 . . 57.60(16)
C32 N6 C38 C37 . . -77.09(18)
C26 N6 C38 C37 . . 161.35(15)
K1 N6 C38 C37 . . 42.36(17)
O6 C37 C38 N6 . . -69.15(19)
C42 O7 C39 C40 . . -4.9(2)
O7 C39 C40 C41 . . 24.6(3)
C39 C40 C41 C42 . . -33.6(2)
C39 O7 C42 C41 . . -17.3(2)
C40 C41 C42 O7 . . 31.9(2)
C46 O8 C43 C44 . . -33.0(18)
O8 C43 C44 C45 . . 43.3(14)
C43 C44 C45 C46 . . -37.3(13)
C43 O8 C46 C45 . . 8.8(19)
C44 C45 C46 O8 . . 18.8(15)
C46' O8' C43' C44' . . 26.7(18)
O8' C43' C44' C45' . . -25.9(19)
C43' C44' C45' C46' . . 16(2)
C43' O8' C46' C45' . . -16.8(19)
C44' C45' C46' O8' . . 0(2)
C46" O8" C43" C44" . . -7(3)
O8" C43" C44" C45" . . 24(3)
C43" C44" C45" C46" . . -30(2)
C43" O8" C46" C45" . . -12(3)
C44" C45" C46" O8" . . 27(2)
C53 C47 C48 C49 2_666 . 0.8(3)
C47 C48 C49 C50 . . -1.2(3)
C48 C49 C50 C51 . . 0.0(3)
C49 C50 C51 C52 . . -178.57(16)
C49 C50 C51 C53 . 2_666 1.6(2)
C50 C51 C52 C53 . . -179.18(15)
C53 C51 C52 C53 2_666 . 0.7(3)
C51 C52 C53 C47 . 2_666 178.15(15)
C51 C52 C53 C51 . 2_666 -0.7(3)
