#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/87/2018792.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_2018792
loop_
_publ_author_name
'Zhang, Ke'
'Liang, Da-Dong'
'Wang, Ming-Hui'
'Liu, Yan'
'Luan, Guo-You'
_publ_section_title
;
Bis[tris(2,2'-bipyridyl-\k^2^N,N')cobalt(II)]
cyclo-tetravanadate undecahydrate
;
_journal_coeditor_code SF3188
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 138
_journal_page_last 141
_journal_paper_doi 10.1107/S0108270112051244
_journal_volume 69
_journal_year 2013
_chemical_formula_iupac '[Co (C10 H8 N2)3]2 [V4 O12] , 11H2 O'
_chemical_formula_moiety '2(C30 H24 Co N6 2+), O12 V4 4-, 11(H2 O)'
_chemical_formula_sum 'C60 H70 Co2 N12 O23 V4'
_chemical_formula_weight 1648.90
_chemical_name_systematic
;
Bis[tris(2,2'-bipyridyl-\k^2^N,N')cobalt(II)]
cyclo-tetravanadate undecahydrate
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL97
_cell_angle_alpha 90.00
_cell_angle_beta 106.080(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 21.965(3)
_cell_length_b 14.003(2)
_cell_length_c 23.836(4)
_cell_measurement_reflns_used 5706
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 26.0091
_cell_measurement_theta_min 2.2653
_cell_volume 7044.5(18)
_computing_cell_refinement 'SMART (Bruker, 2002)'
_computing_data_collection 'SMART (Bruker, 2002)'
_computing_data_reduction 'SAINT (Bruker, 2002)'
_computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)'
_computing_publication_material 'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature 298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type 'Bruker SMART CCD area-detector'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0494
_diffrn_reflns_av_sigmaI/netI 0.0657
_diffrn_reflns_limit_h_max 27
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 29
_diffrn_reflns_limit_l_min -29
_diffrn_reflns_number 18756
_diffrn_reflns_theta_full 26.07
_diffrn_reflns_theta_max 26.07
_diffrn_reflns_theta_min 1.75
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 1.053
_exptl_absorpt_correction_T_max 0.793
_exptl_absorpt_correction_T_min 0.768
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour pink
_exptl_crystal_density_diffrn 1.555
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 3376
_exptl_crystal_size_max 0.26
_exptl_crystal_size_mid 0.24
_exptl_crystal_size_min 0.22
_refine_diff_density_max 0.462
_refine_diff_density_min -0.259
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.002
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 456
_refine_ls_number_reflns 6913
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.002
_refine_ls_R_factor_all 0.0871
_refine_ls_R_factor_gt 0.0468
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0901
_refine_ls_wR_factor_ref 0.1041
_reflns_number_gt 4505
_reflns_number_total 6970
_reflns_threshold_expression I>2\s(I)
_iucr_refine_instructions_details
;
TITL I in C2/c
CELL 0.71073 21.9654 14.0026 23.8362 90.000 106.080 90.000
ZERR 4.00 0.0034 0.0022 0.0037 0.000 0.003 0.000
LATT 7
SYMM -X, Y, 0.5-Z
SFAC C H N O V Co
UNIT 240 280 48 92 16 8
MERG 2
L.S. 10
ACTA
htab o1w o6
htab o2w o3
htab o2w o5
eqiv $1 -x+1, -y+1, -z+1
htab o3w o5_$1
htab o3w o6w
eqiv $2 -x+1/2, -y+1/2, -z+1
htab o3w o3w_$2
eqiv $3 -x+1/2, -y+3/2, -z+1
htab o4w o3_$3
htab o4w o5w
htab o4w o6w
eqiv $4 x-1/2, y-1/2, z
htab o5w o2w_$4
eqiv $5 -x, -y+1, -z+1
htab o5w o5w_$5
htab o5w o4w
htab o6w o2
htab o6w o3w
htab o6w o4w
BOND $H
FMAP 2
HTAB
CONF
PLAN 130
SIZE 0.26 0.24 0.22
TEMP 25
rem dfix 0.82 0.01 o1w h1w
rem dfix 0.82 0.001 o2w h2c o2w h2d o3w h3c o3w h3d o4w h4c o4w h4d =
rem O5W H5A O5W H5B O6W H6A O6W H6B O3W H3E O5W H5C O4W H4E
rem dang 1.39 0.001 h2c h2d h3c h3d h4c h4d h5a h5b h6a h6b h3c h3e =
rem H5A H5C H4C H4E
WGHT 0.045000 0.300000
FVAR 0.15453
CO1 6 0.168616 0.535850 0.266412 11.00000 0.03134 0.03000 =
0.03091 0.00102 0.00833 0.00027
N1 3 0.224458 0.589381 0.211928 11.00000 0.04243 0.03501 =
0.03431 0.00609 0.01441 0.00316
N2 3 0.260071 0.482873 0.307904 11.00000 0.03177 0.03259 =
0.03541 0.00345 0.00653 0.00396
N3 3 0.142530 0.406823 0.217660 11.00000 0.04182 0.03264 =
0.03643 -0.00473 0.00953 -0.00069
N4 3 0.122472 0.455850 0.318356 11.00000 0.03335 0.03254 =
0.03267 -0.00136 0.01063 -0.00061
N5 3 0.177470 0.665032 0.316208 11.00000 0.03246 0.03981 =
0.03257 -0.00075 0.00548 -0.00226
N6 3 0.087829 0.615120 0.221063 11.00000 0.03184 0.03414 =
0.03098 -0.00027 0.00480 -0.00123
C1 1 0.240782 0.659141 0.125520 11.00000 0.07894 0.06426 =
0.04275 0.01943 0.02747 0.00795
AFIX 43
H1A 2 0.224836 0.694324 0.091521 11.00000 -1.20000
AFIX 0
C2 1 0.203382 0.638619 0.161950 11.00000 0.05429 0.05455 =
0.04646 0.01362 0.01803 0.00788
AFIX 43
H2A 2 0.161641 0.659895 0.151379 11.00000 -1.20000
AFIX 0
C3 1 0.301941 0.626414 0.140676 11.00000 0.06884 0.06804 =
0.05146 0.00953 0.03680 -0.00436
AFIX 43
H3A 2 0.327819 0.637858 0.116426 11.00000 -1.20000
AFIX 0
C4 1 0.324812 0.576804 0.191656 11.00000 0.04264 0.05554 =
0.05399 0.00219 0.02454 0.00139
AFIX 43
H4A 2 0.366498 0.555287 0.202602 11.00000 -1.20000
AFIX 0
C5 1 0.285162 0.558835 0.226970 11.00000 0.03881 0.03067 =
0.03997 -0.00344 0.01262 -0.00103
C6 1 0.306478 0.505951 0.283057 11.00000 0.03297 0.03154 =
0.03836 -0.00480 0.01010 -0.00062
C7 1 0.368569 0.482195 0.308306 11.00000 0.03714 0.04661 =
0.05319 -0.00146 0.01481 0.00079
AFIX 43
H7A 2 0.399652 0.498648 0.290330 11.00000 -1.20000
AFIX 0
C8 1 0.384424 0.433589 0.360703 11.00000 0.03253 0.04824 =
0.05376 -0.00848 0.00134 0.00674
AFIX 43
H8A 2 0.426449 0.417787 0.378601 11.00000 -1.20000
AFIX 0
C9 1 0.338553 0.409009 0.385938 11.00000 0.05018 0.04799 =
0.03914 0.00582 0.00161 0.01053
AFIX 43
H9A 2 0.348394 0.375356 0.420938 11.00000 -1.20000
AFIX 0
C10 1 0.276454 0.435138 0.358422 11.00000 0.04479 0.04932 =
0.03837 0.00844 0.01212 0.00581
AFIX 43
H10A 2 0.244942 0.418726 0.375889 11.00000 -1.20000
AFIX 0
C11 1 0.152720 0.386192 0.166248 11.00000 0.06400 0.04858 =
0.03656 -0.00713 0.01633 -0.00106
AFIX 43
H11A 2 0.172911 0.431697 0.149310 11.00000 -1.20000
AFIX 0
C12 1 0.135144 0.301903 0.137059 11.00000 0.06489 0.05304 =
0.04050 -0.01315 0.01319 0.00155
AFIX 43
H12A 2 0.143464 0.290336 0.101476 11.00000 -1.20000
AFIX 0
C13 1 0.104869 0.234934 0.161861 11.00000 0.06364 0.04188 =
0.05398 -0.01780 0.00249 -0.00220
AFIX 43
H13A 2 0.092102 0.177047 0.143172 11.00000 -1.20000
AFIX 0
C14 1 0.093691 0.254593 0.214656 11.00000 0.05995 0.03891 =
0.05261 -0.00499 0.00928 -0.00732
AFIX 43
H14A 2 0.073556 0.209722 0.232091 11.00000 -1.20000
AFIX 0
C15 1 0.112453 0.341199 0.241744 11.00000 0.03317 0.02943 =
0.03949 -0.00107 0.00460 0.00041
C16 1 0.101651 0.368542 0.298227 11.00000 0.03241 0.03359 =
0.03834 0.00331 0.00695 -0.00005
C17 1 0.071938 0.308641 0.329064 11.00000 0.06826 0.04004 =
0.06023 0.00413 0.02123 -0.01051
AFIX 43
H17A 2 0.058121 0.248383 0.314606 11.00000 -1.20000
AFIX 0
C18 1 0.063224 0.339005 0.380708 11.00000 0.08267 0.05905 =
0.05434 0.01125 0.03184 -0.01535
AFIX 43
H18A 2 0.042818 0.300020 0.401409 11.00000 -1.20000
AFIX 0
C19 1 0.084840 0.427587 0.401834 11.00000 0.07461 0.06068 =
0.04222 0.00273 0.03194 -0.00363
AFIX 43
H19A 2 0.079958 0.449065 0.437254 11.00000 -1.20000
AFIX 0
C20 1 0.113691 0.483601 0.369755 11.00000 0.04931 0.04185 =
0.04486 -0.00575 0.01615 -0.00418
AFIX 43
H20A 2 0.127955 0.543759 0.384067 11.00000 -1.20000
AFIX 0
C21 1 0.220664 0.682523 0.366977 11.00000 0.03864 0.04413 =
0.04737 -0.00160 0.00197 0.00106
AFIX 43
H21A 2 0.252114 0.637336 0.381496 11.00000 -1.20000
AFIX 0
C22 1 0.220454 0.764829 0.398659 11.00000 0.05712 0.05394 =
0.04138 -0.01260 0.00074 -0.01317
AFIX 43
H22A 2 0.250222 0.773853 0.434530 11.00000 -1.20000
AFIX 0
C23 1 0.175403 0.833384 0.376247 11.00000 0.06485 0.04647 =
0.05414 -0.01748 0.01106 -0.00964
AFIX 43
H23A 2 0.174562 0.889834 0.396577 11.00000 -1.20000
AFIX 0
C24 1 0.131597 0.817311 0.323339 11.00000 0.05169 0.03528 =
0.05155 -0.00388 0.00993 0.00337
AFIX 43
H24A 2 0.101090 0.863090 0.307225 11.00000 -1.20000
AFIX 0
C25 1 0.133549 0.731955 0.294379 11.00000 0.03280 0.03462 =
0.03695 -0.00174 0.01237 -0.00424
C26 1 0.086310 0.707481 0.238449 11.00000 0.03248 0.03102 =
0.03219 0.00311 0.01103 -0.00020
C27 1 0.044148 0.772001 0.205500 11.00000 0.04781 0.03345 =
0.04315 0.00462 0.01529 0.00646
AFIX 43
H27A 2 0.043252 0.834468 0.218501 11.00000 -1.20000
AFIX 0
C28 1 0.003044 0.743851 0.152960 11.00000 0.04110 0.05392 =
0.03782 0.01040 0.01012 0.01215
AFIX 43
H28A 2 -0.024712 0.787376 0.129611 11.00000 -1.20000
AFIX 0
C29 1 0.004066 0.650616 0.136047 11.00000 0.03620 0.05766 =
0.03519 0.00300 0.00454 0.00219
AFIX 43
H29A 2 -0.023460 0.629608 0.101166 11.00000 -1.20000
AFIX 0
C30 1 0.046266 0.588288 0.171214 11.00000 0.03928 0.04333 =
0.03751 -0.00450 0.00381 -0.00469
AFIX 43
H30A 2 0.045845 0.524728 0.159795 11.00000 -1.20000
AFIX 0
V1 5 0.423665 0.628885 0.495738 11.00000 0.03407 0.03367 =
0.03240 0.00188 0.00500 0.00595
V2 5 0.537552 0.567792 0.424232 11.00000 0.03852 0.03314 =
0.03065 0.00235 0.00915 0.00100
O1 4 0.444840 0.555794 0.560239 11.00000 0.05464 0.04073 =
0.04256 0.00731 0.01495 0.01017
O2 4 0.348560 0.621039 0.463784 11.00000 0.04044 0.08308 =
0.05266 0.00292 0.00415 0.00510
O3 4 0.439644 0.739713 0.516055 11.00000 0.07878 0.03093 =
0.05326 -0.00430 0.01175 0.00353
O4 4 0.467861 0.595138 0.445923 11.00000 0.04966 0.05371 =
0.04226 0.00503 0.01702 0.01080
O5 4 0.596162 0.635747 0.459728 11.00000 0.05323 0.05275 =
0.06613 -0.01041 0.00891 -0.00992
O6 4 0.524487 0.586914 0.354501 11.00000 0.07141 0.04925 =
0.03653 0.00718 0.01778 0.00316
O1W 4 0.500000 0.487562 0.250000 10.50000 0.09060 0.04730 =
0.05295 0.00000 0.03235 0.00000
AFIX 3
H1W 2 0.505640 0.520772 0.279330 11.00000 -1.50000
AFIX 0
O2W 4 0.570724 0.784442 0.533417 11.00000 0.07918 0.06272 =
0.09089 -0.01733 0.03568 -0.00373
AFIX 3
H2C 2 0.533004 0.777982 0.531127 11.00000 -1.50000
H2D 2 0.584354 0.751082 0.511327 11.00000 -1.50000
AFIX 0
O3W 4 0.275043 0.335975 0.490225 11.00000 0.06275 0.10653 =
0.08195 -0.01985 0.02608 -0.02722
AFIX 3
H3C 2 0.312093 0.329295 0.509255 11.00000 -1.50000
H3D 2 0.258653 0.387185 0.494265 10.50000 -1.50000
H3E 2 0.249623 0.298815 0.497905 10.50000 -1.50000
AFIX 0
O4W 4 0.139587 0.604398 0.503199 11.00000 0.09185 0.05554 =
0.15044 -0.00456 0.04816 0.01631
AFIX 3
H4C 2 0.124437 0.658008 0.495989 11.00000 -1.50000
H4D 2 0.137227 0.580608 0.533969 10.50000 -1.50000
H4E 2 0.166737 0.589738 0.487079 10.50000 -1.50000
AFIX 0
O5W 4 0.059500 0.483754 0.541736 11.00000 0.14542 0.06202 =
0.09104 -0.00020 0.05744 -0.00718
AFIX 3
H5C 2 0.067990 0.428104 0.536286 11.00000 -1.50000
H5D 2 0.033540 0.509794 0.514586 10.50000 -1.50000
H5E 2 0.083290 0.524174 0.534536 10.50000 -1.50000
AFIX 0
O6W 4 0.249143 0.528948 0.493313 11.00000 0.07013 0.11900 =
0.15402 0.01440 0.05165 -0.00217
AFIX 3
H6C 2 0.277063 0.556078 0.482603 11.00000 -1.50000
H6D 2 0.256913 0.471758 0.492603 10.50000 -1.50000
H6E 2 0.212893 0.541528 0.470393 10.50000 -1.50000
HKLF 4
REM 1 in C2/c
REM R1 = 0.0468 for 4505 Fo > 4sig(Fo) and 0.0871 for all 6913 data
REM 456 parameters refined using 0 restraints
END
WGHT 0.0494 0.0000
REM Highest difference peak 0.462, deepest hole -0.259, 1-sigma level 0.070
Q1 1 0.2188 0.5257 0.2884 11.00000 0.05 0.46
Q2 1 0.2114 0.5378 0.2988 11.00000 0.05 0.45
Q3 1 0.1354 0.5240 0.2945 11.00000 0.05 0.42
Q4 1 0.1241 0.5352 0.2512 11.00000 0.05 0.38
Q5 1 0.1992 0.5367 0.2420 11.00000 0.05 0.38
Q6 1 0.3874 0.6217 0.4516 11.00000 0.05 0.35
Q7 1 0.3736 0.6453 0.4820 11.00000 0.05 0.32
Q8 1 0.5542 0.6167 0.4696 11.00000 0.05 0.32
Q9 1 0.4189 0.5715 0.5335 11.00000 0.05 0.32
Q10 1 0.4747 0.7034 0.5425 11.00000 0.05 0.32
Q11 1 0.5812 0.5951 0.4368 11.00000 0.05 0.31
Q12 1 0.4719 0.6273 0.5082 11.00000 0.05 0.31
Q13 1 0.5576 0.5819 0.3904 11.00000 0.05 0.30
Q14 1 0.1235 0.4020 0.1912 11.00000 0.05 0.29
Q15 1 0.5032 0.5793 0.3804 11.00000 0.05 0.29
Q16 1 0.4973 0.5722 0.4415 11.00000 0.05 0.29
Q17 1 0.0692 0.6197 0.1945 11.00000 0.05 0.29
Q18 1 0.6254 0.5991 0.4428 11.00000 0.05 0.29
Q19 1 0.4880 0.5774 0.4161 11.00000 0.05 0.28
Q20 1 0.4042 0.7159 0.5016 11.00000 0.05 0.28
Q21 1 0.1514 0.4762 0.2291 11.00000 0.05 0.28
Q22 1 0.2200 0.6080 0.1866 11.00000 0.05 0.27
Q23 1 0.4484 0.5735 0.5785 11.00000 0.05 0.26
Q24 1 0.5711 0.5966 0.4031 11.00000 0.05 0.26
Q25 1 0.4373 0.4982 0.5402 11.00000 0.05 0.26
Q26 1 0.1392 0.5973 0.2328 11.00000 0.05 0.26
Q27 1 0.1060 0.4806 0.3305 11.00000 0.05 0.26
Q28 1 0.4530 0.6417 0.4652 11.00000 0.05 0.26
Q29 1 0.3312 0.6052 0.4890 11.00000 0.05 0.25
Q30 1 0.2892 0.5806 0.1991 11.00000 0.05 0.25
Q31 1 0.5310 0.5581 0.3430 11.00000 0.05 0.24
Q32 1 0.0554 0.7140 0.2482 11.00000 0.05 0.24
Q33 1 0.1248 0.7551 0.3187 11.00000 0.05 0.24
Q34 1 0.2167 0.4165 0.3615 11.00000 0.05 0.24
Q35 1 0.5106 0.6197 0.3368 11.00000 0.05 0.24
Q36 1 0.3789 0.4837 0.3384 11.00000 0.05 0.24
Q37 1 -0.0955 0.6605 0.0788 11.00000 0.05 0.24
Q38 1 0.4415 0.4982 0.5619 11.00000 0.05 0.24
Q39 1 0.2324 0.5192 0.4618 11.00000 0.05 0.24
Q40 1 0.3872 0.6374 0.5172 11.00000 0.05 0.23
Q41 1 0.2963 0.5393 0.2575 11.00000 0.05 0.23
Q42 1 0.1905 0.6120 0.3073 11.00000 0.05 0.23
Q43 1 0.1575 0.4613 0.2778 11.00000 0.05 0.23
Q44 1 0.3754 0.5784 0.4865 11.00000 0.05 0.23
Q45 1 0.4166 0.7036 0.4716 11.00000 0.05 0.22
Q46 1 0.3739 0.4594 0.3817 11.00000 0.05 0.22
Q47 1 0.3459 0.4371 0.3214 11.00000 0.05 0.22
Q48 1 0.1841 0.6659 0.3409 11.00000 0.05 0.22
Q49 1 0.4959 0.6502 0.4687 11.00000 0.05 0.22
Q50 1 0.2095 0.3004 0.4616 11.00000 0.05 0.22
Q51 1 0.4363 0.7778 0.5220 11.00000 0.05 0.22
Q52 1 0.3312 0.4877 0.2734 11.00000 0.05 0.22
Q53 1 0.2173 0.3153 0.4728 11.00000 0.05 0.22
Q54 1 0.0691 0.3541 0.3024 11.00000 0.05 0.22
Q55 1 0.2387 0.4774 0.3289 11.00000 0.05 0.22
Q56 1 0.2710 0.6597 0.1501 11.00000 0.05 0.22
Q57 1 0.1066 0.6635 0.2152 11.00000 0.05 0.22
Q58 1 0.6256 0.6018 0.4777 11.00000 0.05 0.21
Q59 1 0.4413 0.6980 0.5420 11.00000 0.05 0.21
Q60 1 0.0052 0.6979 0.1469 11.00000 0.05 0.21
Q61 1 0.5382 0.8067 0.4969 11.00000 0.05 0.21
Q62 1 0.2618 0.6200 0.2295 11.00000 0.05 0.21
Q63 1 0.4022 0.6846 0.4603 11.00000 0.05 0.21
Q64 1 0.1243 0.3464 0.2823 11.00000 0.05 0.21
Q65 1 0.3438 0.6230 0.4419 11.00000 0.05 0.21
Q66 1 0.4263 0.4374 0.3612 11.00000 0.05 0.21
Q67 1 0.3344 0.3844 0.4278 11.00000 0.05 0.21
Q68 1 0.1221 0.2467 0.1981 11.00000 0.05 0.21
Q69 1 0.4777 0.5194 0.5715 11.00000 0.05 0.21
Q70 1 0.1839 0.4163 0.2428 11.00000 0.05 0.21
Q71 1 0.0818 0.6621 0.2318 11.00000 0.05 0.21
Q72 1 0.1516 0.4137 0.1974 11.00000 0.05 0.21
Q73 1 0.1215 0.1438 0.1701 11.00000 0.05 0.21
Q74 1 0.5793 0.6832 0.5207 11.00000 0.05 0.20
Q75 1 0.2827 0.5181 0.3083 11.00000 0.05 0.20
Q76 1 0.1944 0.6874 0.3314 11.00000 0.05 0.20
Q77 1 0.1109 0.6844 0.2784 11.00000 0.05 0.20
Q78 1 0.2908 0.5418 0.4982 11.00000 0.05 0.20
Q79 1 0.0130 0.6069 0.1544 11.00000 0.05 0.20
Q80 1 0.1198 0.3804 0.2281 11.00000 0.05 0.20
Q81 1 0.0616 0.4265 0.4081 11.00000 0.05 0.20
Q82 1 0.3126 0.5957 0.1658 11.00000 0.05 0.19
Q83 1 0.0810 0.4554 0.3771 11.00000 0.05 0.19
Q84 1 0.0764 0.3175 0.2110 11.00000 0.05 0.19
Q85 1 0.1780 0.6386 0.2930 11.00000 0.05 0.19
Q86 1 0.0241 0.4544 0.5072 11.00000 0.05 0.19
Q87 1 0.0410 0.7496 0.1781 11.00000 0.05 0.19
Q88 1 0.1705 0.5810 0.3158 11.00000 0.05 0.19
Q89 1 0.2487 0.5742 0.4930 11.00000 0.05 0.19
Q90 1 0.5044 0.5406 0.3494 11.00000 0.05 0.19
Q91 1 0.0895 0.3536 0.2659 11.00000 0.05 0.19
Q92 1 0.2901 0.6273 0.4878 11.00000 0.05 0.19
Q93 1 0.5779 0.6763 0.4693 11.00000 0.05 0.19
Q94 1 0.2691 0.8640 0.4552 11.00000 0.05 0.19
Q95 1 0.4371 0.4536 0.3689 11.00000 0.05 0.19
Q96 1 0.4550 0.6403 0.5709 11.00000 0.05 0.18
Q97 1 0.2080 0.8303 0.4017 11.00000 0.05 0.18
Q98 1 0.1051 0.8375 0.3268 11.00000 0.05 0.18
Q99 1 0.3534 0.3999 0.3573 11.00000 0.05 0.18
Q100 1 0.2204 0.5566 0.2069 11.00000 0.05 0.18
Q101 1 0.0718 0.8576 0.2311 11.00000 0.05 0.18
Q102 1 0.2074 0.7387 0.3559 11.00000 0.05 0.18
Q103 1 0.0097 0.3192 0.4433 11.00000 0.05 0.18
Q104 1 0.1980 0.5435 0.4876 11.00000 0.05 0.18
Q105 1 0.1230 0.4191 0.4182 11.00000 0.05 0.18
Q106 1 0.0303 0.5028 0.5621 11.00000 0.05 0.18
Q107 1 0.0931 0.3306 0.3600 11.00000 0.05 0.18
Q108 1 0.2744 0.5287 0.5217 11.00000 0.05 0.18
Q109 1 0.1687 0.9577 0.3851 11.00000 0.05 0.18
Q110 1 0.5147 0.7659 0.5273 11.00000 0.05 0.18
Q111 1 0.5199 0.4425 0.2623 11.00000 0.05 0.18
Q112 1 0.6340 0.6872 0.4705 11.00000 0.05 0.18
Q113 1 0.4208 0.6181 0.4196 11.00000 0.05 0.17
Q114 1 -0.0027 0.7215 0.1827 11.00000 0.05 0.17
Q115 1 0.1767 0.7374 0.5145 11.00000 0.05 0.17
Q116 1 0.2413 0.2536 0.4792 11.00000 0.05 0.17
Q117 1 0.1464 0.4673 0.3427 11.00000 0.05 0.17
Q118 1 0.3041 0.6165 0.2340 11.00000 0.05 0.17
Q119 1 0.1791 0.5910 0.5080 11.00000 0.05 0.17
Q120 1 0.0326 0.5000 0.2213 11.00000 0.05 0.17
Q121 1 0.2291 0.5159 0.5223 11.00000 0.05 0.17
Q122 1 0.6351 0.7981 0.4894 11.00000 0.05 0.17
Q123 1 0.0945 0.3156 0.1318 11.00000 0.05 0.17
Q124 1 0.6002 0.8421 0.5425 11.00000 0.05 0.17
Q125 1 0.5285 0.5206 0.3049 11.00000 0.05 0.17
Q126 1 0.0839 0.3320 0.4013 11.00000 0.05 0.17
Q127 1 0.1173 0.4046 0.3077 11.00000 0.05 0.17
Q128 1 0.6260 0.7150 0.4640 11.00000 0.05 0.17
Q129 1 0.2294 0.2836 0.2019 11.00000 0.05 0.17
Q130 1 0.4703 0.6366 0.4406 11.00000 0.05 0.17
;
_cod_data_source_file sf3188.cif
_cod_data_source_block I
_cod_original_cell_volume 7044.5(19)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2018792
_cod_database_fobs_code 2018792
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Co Co1 0.16862(2) 0.53585(3) 0.266412(19) 0.03081(13) Uani d . 1 1
N N1 0.22446(13) 0.5894(2) 0.21193(12) 0.0365(7) Uani d . 1 1
N N2 0.26007(13) 0.48287(19) 0.30790(12) 0.0338(7) Uani d . 1 1
N N3 0.14253(13) 0.4068(2) 0.21766(12) 0.0372(7) Uani d . 1 1
N N4 0.12247(12) 0.45585(19) 0.31836(12) 0.0326(7) Uani d . 1 1
N N5 0.17747(13) 0.6650(2) 0.31621(12) 0.0357(7) Uani d . 1 1
N N6 0.08783(12) 0.6151(2) 0.22106(11) 0.0331(7) Uani d . 1 1
C C1 0.2408(2) 0.6591(3) 0.12552(17) 0.0599(12) Uani d . 1 1
H H1A 0.2248 0.6943 0.0915 0.072 Uiso calc R 1 1
C C2 0.20338(19) 0.6386(3) 0.16195(16) 0.0510(10) Uani d . 1 1
H H2A 0.1616 0.6599 0.1514 0.061 Uiso calc R 1 1
C C3 0.3019(2) 0.6264(3) 0.14068(18) 0.0588(12) Uani d . 1 1
H H3A 0.3278 0.6379 0.1164 0.071 Uiso calc R 1 1
C C4 0.32481(18) 0.5768(3) 0.19166(17) 0.0485(10) Uani d . 1 1
H H4A 0.3665 0.5553 0.2026 0.058 Uiso calc R 1 1
C C5 0.28516(16) 0.5588(2) 0.22697(15) 0.0361(8) Uani d . 1 1
C C6 0.30648(16) 0.5060(2) 0.28306(15) 0.0342(8) Uani d . 1 1
C C7 0.36857(17) 0.4822(3) 0.30831(17) 0.0452(10) Uani d . 1 1
H H7A 0.3997 0.4986 0.2903 0.054 Uiso calc R 1 1
C C8 0.38442(17) 0.4336(3) 0.36070(17) 0.0470(10) Uani d . 1 1
H H8A 0.4264 0.4178 0.3786 0.056 Uiso calc R 1 1
C C9 0.33855(18) 0.4090(3) 0.38594(16) 0.0479(10) Uani d . 1 1
H H9A 0.3484 0.3754 0.4209 0.058 Uiso calc R 1 1
C C10 0.27645(18) 0.4351(3) 0.35842(15) 0.0440(9) Uani d . 1 1
H H10A 0.2449 0.4187 0.3759 0.053 Uiso calc R 1 1
C C11 0.15272(19) 0.3862(3) 0.16625(16) 0.0492(10) Uani d . 1 1
H H11A 0.1729 0.4317 0.1493 0.059 Uiso calc R 1 1
C C12 0.13514(19) 0.3019(3) 0.13706(17) 0.0531(11) Uani d . 1 1
H H12A 0.1435 0.2903 0.1015 0.064 Uiso calc R 1 1
C C13 0.10487(19) 0.2349(3) 0.16186(18) 0.0559(11) Uani d . 1 1
H H13A 0.0921 0.1770 0.1432 0.067 Uiso calc R 1 1
C C14 0.09369(18) 0.2546(3) 0.21466(17) 0.0518(10) Uani d . 1 1
H H14A 0.0736 0.2097 0.2321 0.062 Uiso calc R 1 1
C C15 0.11245(15) 0.3412(2) 0.24174(15) 0.0351(8) Uani d . 1 1
C C16 0.10165(15) 0.3685(3) 0.29823(15) 0.0353(8) Uani d . 1 1
C C17 0.07194(19) 0.3086(3) 0.32906(18) 0.0555(11) Uani d . 1 1
H H17A 0.0581 0.2484 0.3146 0.067 Uiso calc R 1 1
C C18 0.0632(2) 0.3390(3) 0.38071(18) 0.0628(12) Uani d . 1 1
H H18A 0.0428 0.3000 0.4014 0.075 Uiso calc R 1 1
C C19 0.0848(2) 0.4276(3) 0.40183(17) 0.0560(11) Uani d . 1 1
H H19A 0.0800 0.4491 0.4373 0.067 Uiso calc R 1 1
C C20 0.11369(17) 0.4836(3) 0.36976(16) 0.0447(10) Uani d . 1 1
H H20A 0.1280 0.5438 0.3841 0.054 Uiso calc R 1 1
C C21 0.22066(17) 0.6825(3) 0.36698(16) 0.0454(10) Uani d . 1 1
H H21A 0.2521 0.6373 0.3815 0.054 Uiso calc R 1 1
C C22 0.22045(19) 0.7648(3) 0.39866(17) 0.0534(11) Uani d . 1 1
H H22A 0.2502 0.7739 0.4345 0.064 Uiso calc R 1 1
C C23 0.1754(2) 0.8334(3) 0.37625(18) 0.0562(11) Uani d . 1 1
H H23A 0.1746 0.8898 0.3966 0.067 Uiso calc R 1 1
C C24 0.13160(18) 0.8173(3) 0.32334(16) 0.0470(10) Uani d . 1 1
H H24A 0.1011 0.8631 0.3072 0.056 Uiso calc R 1 1
C C25 0.13355(15) 0.7320(2) 0.29438(15) 0.0343(8) Uani d . 1 1
C C26 0.08631(15) 0.7075(2) 0.23845(14) 0.0315(8) Uani d . 1 1
C C27 0.04415(16) 0.7720(3) 0.20550(15) 0.0409(9) Uani d . 1 1
H H27A 0.0433 0.8345 0.2185 0.049 Uiso calc R 1 1
C C28 0.00304(17) 0.7439(3) 0.15296(16) 0.0444(10) Uani d . 1 1
H H28A -0.0247 0.7874 0.1296 0.053 Uiso calc R 1 1
C C29 0.00407(16) 0.6506(3) 0.13605(16) 0.0441(10) Uani d . 1 1
H H29A -0.0235 0.6296 0.1012 0.053 Uiso calc R 1 1
C C30 0.04627(16) 0.5883(3) 0.17121(15) 0.0414(9) Uani d . 1 1
H H30A 0.0458 0.5247 0.1598 0.050 Uiso calc R 1 1
V V1 0.42366(3) 0.62888(4) 0.49574(2) 0.03422(16) Uani d . 1 1
V V2 0.53755(3) 0.56779(4) 0.42423(2) 0.03419(16) Uani d . 1 1
O O1 0.44484(12) 0.55579(17) 0.56024(10) 0.0457(6) Uani d . 1 1
O O2 0.34856(11) 0.6210(2) 0.46378(11) 0.0605(8) Uani d . 1 1
O O3 0.43964(13) 0.73971(18) 0.51606(11) 0.0556(7) Uani d . 1 1
O O4 0.46786(11) 0.59514(18) 0.44592(10) 0.0477(7) Uani d . 1 1
O O5 0.59616(12) 0.63575(19) 0.45973(12) 0.0589(8) Uani d . 1 1
O O6 0.52449(12) 0.58691(18) 0.35450(10) 0.0518(7) Uani d . 1 1
O O1W 0.5000 0.4876(3) 0.2500 0.0611(11) Uani d S 1 2
H H1W 0.5056 0.5208 0.2793 0.092 Uiso d R 1 1
O O2W 0.57072(14) 0.7844(2) 0.53342(13) 0.0752(9) Uani d . 1 1
H H2C 0.5330 0.7780 0.5311 0.113 Uiso d R 1 1
H H2D 0.5844 0.7511 0.5113 0.113 Uiso d R 1 1
O O3W 0.27504(14) 0.3360(2) 0.49023(13) 0.0825(10) Uani d . 1 1
H H3C 0.3121 0.3293 0.5093 0.124 Uiso d R 1 1
H H3D 0.2587 0.3872 0.4943 0.124 Uiso d PR 0.50 1
H H3E 0.2496 0.2988 0.4979 0.124 Uiso d PR 0.50 1
O O4W 0.13959(15) 0.6044(2) 0.50320(16) 0.0964(12) Uani d . 1 1
H H4C 0.1244 0.6580 0.4960 0.145 Uiso d R 1 1
H H4D 0.1372 0.5806 0.5340 0.145 Uiso d PR 0.50 1
H H4E 0.1667 0.5897 0.4871 0.145 Uiso d PR 0.50 1
O O5W 0.05950(18) 0.4838(2) 0.54174(15) 0.0946(12) Uani d . 1 1
H H5C 0.0680 0.4281 0.5363 0.142 Uiso d R 1 1
H H5D 0.0335 0.5098 0.5146 0.142 Uiso d PR 0.50 1
H H5E 0.0833 0.5242 0.5345 0.142 Uiso d PR 0.50 1
O O6W 0.24914(16) 0.5289(3) 0.49331(18) 0.1103(13) Uani d . 1 1
H H6C 0.2771 0.5561 0.4826 0.165 Uiso d R 1 1
H H6D 0.2569 0.4718 0.4926 0.165 Uiso d PR 0.50 1
H H6E 0.2129 0.5415 0.4704 0.165 Uiso d PR 0.50 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.0313(3) 0.0300(3) 0.0309(3) 0.0003(2) 0.0083(2) 0.0010(2)
N1 0.0424(18) 0.0350(18) 0.0343(17) 0.0032(14) 0.0144(14) 0.0061(14)
N2 0.0318(15) 0.0326(18) 0.0354(16) 0.0040(13) 0.0065(13) 0.0034(13)
N3 0.0418(17) 0.0326(18) 0.0364(17) -0.0007(14) 0.0095(14) -0.0047(14)
N4 0.0334(15) 0.0325(17) 0.0327(16) -0.0006(13) 0.0106(13) -0.0014(13)
N5 0.0325(16) 0.0398(19) 0.0326(17) -0.0023(14) 0.0055(13) -0.0007(14)
N6 0.0318(15) 0.0341(18) 0.0310(16) -0.0012(13) 0.0048(13) -0.0003(13)
C1 0.079(3) 0.064(3) 0.043(2) 0.008(3) 0.027(2) 0.019(2)
C2 0.054(2) 0.055(3) 0.046(2) 0.008(2) 0.018(2) 0.014(2)
C3 0.069(3) 0.068(3) 0.051(3) -0.004(3) 0.037(2) 0.010(2)
C4 0.043(2) 0.056(3) 0.054(3) 0.001(2) 0.025(2) 0.002(2)
C5 0.039(2) 0.031(2) 0.040(2) -0.0010(17) 0.0126(17) -0.0034(16)
C6 0.0330(19) 0.032(2) 0.038(2) -0.0006(16) 0.0101(16) -0.0048(16)
C7 0.037(2) 0.047(3) 0.053(2) 0.0008(19) 0.0148(19) -0.001(2)
C8 0.033(2) 0.048(3) 0.054(3) 0.0067(19) 0.0013(19) -0.008(2)
C9 0.050(2) 0.048(3) 0.039(2) 0.011(2) 0.0016(19) 0.0058(19)
C10 0.045(2) 0.049(3) 0.038(2) 0.0058(19) 0.0121(18) 0.0084(19)
C11 0.064(3) 0.049(3) 0.037(2) -0.001(2) 0.016(2) -0.0071(19)
C12 0.065(3) 0.053(3) 0.040(2) 0.002(2) 0.013(2) -0.013(2)
C13 0.064(3) 0.042(3) 0.054(3) -0.002(2) 0.002(2) -0.018(2)
C14 0.060(3) 0.039(2) 0.053(3) -0.007(2) 0.009(2) -0.005(2)
C15 0.0332(19) 0.029(2) 0.039(2) 0.0004(16) 0.0046(16) -0.0011(17)
C16 0.0324(19) 0.034(2) 0.038(2) 0.0000(17) 0.0070(16) 0.0033(17)
C17 0.068(3) 0.040(3) 0.060(3) -0.011(2) 0.021(2) 0.004(2)
C18 0.083(3) 0.059(3) 0.054(3) -0.015(3) 0.032(2) 0.011(2)
C19 0.075(3) 0.061(3) 0.042(2) -0.004(2) 0.032(2) 0.003(2)
C20 0.049(2) 0.042(2) 0.045(2) -0.0042(19) 0.0161(19) -0.0058(19)
C21 0.039(2) 0.044(2) 0.047(2) 0.0011(19) 0.0020(18) -0.0016(19)
C22 0.057(3) 0.054(3) 0.041(2) -0.013(2) 0.001(2) -0.013(2)
C23 0.065(3) 0.046(3) 0.054(3) -0.010(2) 0.011(2) -0.017(2)
C24 0.052(2) 0.035(2) 0.052(2) 0.0034(19) 0.010(2) -0.0039(19)
C25 0.0328(19) 0.035(2) 0.037(2) -0.0042(17) 0.0124(16) -0.0017(17)
C26 0.0325(19) 0.031(2) 0.0322(19) -0.0002(16) 0.0110(15) 0.0031(16)
C27 0.048(2) 0.033(2) 0.043(2) 0.0065(18) 0.0153(18) 0.0046(18)
C28 0.041(2) 0.054(3) 0.038(2) 0.012(2) 0.0101(18) 0.010(2)
C29 0.036(2) 0.058(3) 0.035(2) 0.002(2) 0.0045(17) 0.003(2)
C30 0.039(2) 0.043(2) 0.038(2) -0.0047(18) 0.0038(17) -0.0045(18)
V1 0.0341(3) 0.0337(4) 0.0324(3) 0.0060(3) 0.0050(3) 0.0019(3)
V2 0.0385(3) 0.0331(4) 0.0306(3) 0.0010(3) 0.0092(3) 0.0023(3)
O1 0.0546(16) 0.0407(16) 0.0426(15) 0.0102(13) 0.0150(12) 0.0073(12)
O2 0.0404(15) 0.083(2) 0.0527(17) 0.0051(15) 0.0042(13) 0.0029(16)
O3 0.0788(19) 0.0309(15) 0.0533(17) 0.0035(14) 0.0118(14) -0.0043(13)
O4 0.0497(16) 0.0537(17) 0.0423(15) 0.0108(14) 0.0170(12) 0.0050(13)
O5 0.0532(17) 0.0527(18) 0.0661(19) -0.0099(14) 0.0089(14) -0.0104(15)
O6 0.0714(19) 0.0493(17) 0.0365(15) 0.0032(15) 0.0178(13) 0.0072(13)
O1W 0.091(3) 0.047(3) 0.053(2) 0.000 0.032(2) 0.000
O2W 0.079(2) 0.063(2) 0.091(2) -0.0037(17) 0.0357(18) -0.0173(18)
O3W 0.063(2) 0.107(3) 0.082(2) -0.0272(19) 0.0261(17) -0.020(2)
O4W 0.092(3) 0.056(2) 0.150(3) 0.0163(19) 0.048(2) -0.005(2)
O5W 0.145(3) 0.062(2) 0.091(3) -0.007(2) 0.057(2) -0.0002(19)
O6W 0.070(2) 0.119(3) 0.154(4) -0.002(2) 0.052(2) 0.014(3)
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'
V V 0.3005 0.5294 '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
N2 Co1 N6 . . 167.54(11)
N2 Co1 N4 . . 95.01(11)
N6 Co1 N4 . . 96.10(10)
N2 Co1 N3 . . 91.99(11)
N6 Co1 N3 . . 96.02(11)
N4 Co1 N3 . . 76.81(11)
N2 Co1 N5 . . 96.23(10)
N6 Co1 N5 . . 77.00(11)
N4 Co1 N5 . . 96.15(10)
N3 Co1 N5 . . 169.65(11)
N2 Co1 N1 . . 77.17(11)
N6 Co1 N1 . . 92.66(11)
N4 Co1 N1 . . 168.22(11)
N3 Co1 N1 . . 94.47(11)
N5 Co1 N1 . . 93.48(11)
C2 N1 C5 . . 118.1(3)
C2 N1 Co1 . . 126.9(2)
C5 N1 Co1 . . 114.5(2)
C10 N2 C6 . . 117.8(3)
C10 N2 Co1 . . 125.5(2)
C6 N2 Co1 . . 116.5(2)
C11 N3 C15 . . 118.0(3)
C11 N3 Co1 . . 126.4(3)
C15 N3 Co1 . . 115.7(2)
C16 N4 C20 . . 117.7(3)
C16 N4 Co1 . . 116.2(2)
C20 N4 Co1 . . 126.1(2)
C21 N5 C25 . . 118.5(3)
C21 N5 Co1 . . 126.1(3)
C25 N5 Co1 . . 115.4(2)
C30 N6 C26 . . 118.0(3)
C30 N6 Co1 . . 125.2(2)
C26 N6 Co1 . . 115.5(2)
C3 C1 C2 . . 118.4(4)
C3 C1 H1A . . 120.8
C2 C1 H1A . . 120.8
N1 C2 C1 . . 123.1(4)
N1 C2 H2A . . 118.5
C1 C2 H2A . . 118.5
C4 C3 C1 . . 119.7(4)
C4 C3 H3A . . 120.1
C1 C3 H3A . . 120.1
C3 C4 C5 . . 119.4(4)
C3 C4 H4A . . 120.3
C5 C4 H4A . . 120.3
N1 C5 C4 . . 121.3(3)
N1 C5 C6 . . 116.0(3)
C4 C5 C6 . . 122.7(3)
N2 C6 C7 . . 121.9(3)
N2 C6 C5 . . 115.2(3)
C7 C6 C5 . . 122.9(3)
C6 C7 C8 . . 119.2(4)
C6 C7 H7A . . 120.4
C8 C7 H7A . . 120.4
C9 C8 C7 . . 119.7(3)
C9 C8 H8A . . 120.1
C7 C8 H8A . . 120.1
C8 C9 C10 . . 118.5(4)
C8 C9 H9A . . 120.7
C10 C9 H9A . . 120.7
N2 C10 C9 . . 122.8(3)
N2 C10 H10A . . 118.6
C9 C10 H10A . . 118.6
N3 C11 C12 . . 123.8(4)
N3 C11 H11A . . 118.1
C12 C11 H11A . . 118.1
C11 C12 C13 . . 118.1(4)
C11 C12 H12A . . 120.9
C13 C12 H12A . . 120.9
C12 C13 C14 . . 119.2(4)
C12 C13 H13A . . 120.4
C14 C13 H13A . . 120.4
C13 C14 C15 . . 119.8(4)
C13 C14 H14A . . 120.1
C15 C14 H14A . . 120.1
N3 C15 C14 . . 121.1(3)
N3 C15 C16 . . 115.6(3)
C14 C15 C16 . . 123.3(3)
N4 C16 C17 . . 121.5(3)
N4 C16 C15 . . 115.8(3)
C17 C16 C15 . . 122.8(3)
C18 C17 C16 . . 119.5(4)
C18 C17 H17A . . 120.3
C16 C17 H17A . . 120.3
C17 C18 C19 . . 119.4(4)
C17 C18 H18A . . 120.3
C19 C18 H18A . . 120.3
C20 C19 C18 . . 118.7(4)
C20 C19 H19A . . 120.7
C18 C19 H19A . . 120.7
N4 C20 C19 . . 123.2(4)
N4 C20 H20A . . 118.4
C19 C20 H20A . . 118.4
N5 C21 C22 . . 122.7(4)
N5 C21 H21A . . 118.7
C22 C21 H21A . . 118.7
C23 C22 C21 . . 118.8(4)
C23 C22 H22A . . 120.6
C21 C22 H22A . . 120.6
C22 C23 C24 . . 119.1(4)
C22 C23 H23A . . 120.4
C24 C23 H23A . . 120.4
C23 C24 C25 . . 119.1(4)
C23 C24 H24A . . 120.4
C25 C24 H24A . . 120.4
N5 C25 C24 . . 121.8(3)
N5 C25 C26 . . 115.8(3)
C24 C25 C26 . . 122.4(3)
N6 C26 C27 . . 121.3(3)
N6 C26 C25 . . 115.0(3)
C27 C26 C25 . . 123.7(3)
C26 C27 C28 . . 119.9(3)
C26 C27 H27A . . 120.1
C28 C27 H27A . . 120.1
C29 C28 C27 . . 118.6(4)
C29 C28 H28A . . 120.7
C27 C28 H28A . . 120.7
C28 C29 C30 . . 119.3(3)
C28 C29 H29A . . 120.4
C30 C29 H29A . . 120.4
N6 C30 C29 . . 122.9(3)
N6 C30 H30A . . 118.6
C29 C30 H30A . . 118.6
O2 V1 O3 . . 108.13(15)
O2 V1 O4 . . 109.81(12)
O3 V1 O4 . . 109.59(13)
O2 V1 O1 . . 110.64(13)
O3 V1 O1 . . 107.68(12)
O4 V1 O1 . . 110.92(11)
O6 V2 O5 . . 108.86(14)
O6 V2 O4 . . 109.69(12)
O5 V2 O4 . . 109.89(13)
O6 V2 O1 . 5_666 109.69(12)
O5 V2 O1 . 5_666 111.20(13)
O4 V2 O1 . 5_666 107.50(11)
V2 O1 V1 5_666 . 135.84(14)
V2 O4 V1 . . 155.81(15)
H2C O2W H2D . . 115.9
H3C O3W H3D . . 115.8
H3C O3W H3E . . 115.9
H3D O3W H3E . . 100.4
H4C O4W H4D . . 115.9
H4C O4W H4E . . 115.9
H4D O4W H4E . . 123.5
H5C O5W H5D . . 115.9
H5C O5W H5E . . 115.9
H5D O5W H5E . . 82.7
H6C O6W H6D . . 105.6
H6C O6W H6E . . 110.6
H6D O6W H6E . . 110.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 N2 . 2.113(3)
Co1 N6 . 2.118(3)
Co1 N4 . 2.124(3)
Co1 N3 . 2.139(3)
Co1 N5 . 2.143(3)
Co1 N1 . 2.153(3)
N1 C2 . 1.343(4)
N1 C5 . 1.351(4)
N2 C10 . 1.337(4)
N2 C6 . 1.352(4)
N3 C11 . 1.337(4)
N3 C15 . 1.349(4)
N4 C16 . 1.346(4)
N4 C20 . 1.349(4)
N5 C21 . 1.337(4)
N5 C25 . 1.342(4)
N6 C30 . 1.336(4)
N6 C26 . 1.361(4)
C1 C3 . 1.370(6)
C1 C2 . 1.381(5)
C1 H1A . 0.9300
C2 H2A . 0.9300
C3 C4 . 1.369(5)
C3 H3A . 0.9300
C4 C5 . 1.392(5)
C4 H4A . 0.9300
C5 C6 . 1.486(5)
C6 C7 . 1.370(5)
C7 C8 . 1.380(5)
C7 H7A . 0.9300
C8 C9 . 1.353(5)
C8 H8A . 0.9300
C9 C10 . 1.389(5)
C9 H9A . 0.9300
C10 H10A . 0.9300
C11 C12 . 1.370(5)
C11 H11A . 0.9300
C12 C13 . 1.374(5)
C12 H12A . 0.9300
C13 C14 . 1.375(5)
C13 H13A . 0.9300
C14 C15 . 1.382(5)
C14 H14A . 0.9300
C15 C16 . 1.481(5)
C16 C17 . 1.391(5)
C17 C18 . 1.365(5)
C17 H17A . 0.9300
C18 C19 . 1.373(5)
C18 H18A . 0.9300
C19 C20 . 1.367(5)
C19 H19A . 0.9300
C20 H20A . 0.9300
C21 C22 . 1.379(5)
C21 H21A . 0.9300
C22 C23 . 1.376(5)
C22 H22A . 0.9300
C23 C24 . 1.377(5)
C23 H23A . 0.9300
C24 C25 . 1.387(5)
C24 H24A . 0.9300
C25 C26 . 1.485(5)
C26 C27 . 1.374(4)
C27 C28 . 1.383(5)
C27 H27A . 0.9300
C28 C29 . 1.368(5)
C28 H28A . 0.9300
C29 C30 . 1.376(5)
C29 H29A . 0.9300
C30 H30A . 0.9300
V1 O2 . 1.618(2)
V1 O3 . 1.635(3)
V1 O4 . 1.793(2)
V1 O1 . 1.798(2)
V2 O6 . 1.629(2)
V2 O5 . 1.636(3)
V2 O4 . 1.788(2)
V2 O1 5_666 1.789(2)
O1 V2 5_666 1.789(2)
O1W H1W . 0.8200
O2W H2C . 0.8201
O2W H2D . 0.8200
O3W H3C . 0.8199
O3W H3D . 0.8199
O3W H3E . 0.8202
O4W H4C . 0.8198
O4W H4D . 0.8202
O4W H4E . 0.8200
O5W H5C . 0.8199
O5W H5D . 0.8201
O5W H5E . 0.8201
O6W H6C . 0.8200
O6W H6D . 0.8199
O6W H6E . 0.8500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1W O6 . 0.82 1.96 2.773(3) 173.1
O2W H2C O3 . 0.82 2.05 2.862(4) 169.2
O2W H2D O5 . 0.82 2.09 2.877(4) 161.0
O3W H3C O5 5_666 0.82 2.01 2.777(4) 156.7
O3W H3D O6W . 0.82 2.00 2.767(5) 156.4
O3W H3E O3W 7_556 0.82 2.01 2.740(6) 148.9
O4W H4C O3 7_566 0.82 1.97 2.750(4) 158.0
O4W H4D O5W . 0.82 2.23 2.773(5) 124.1
O4W H4E O6W . 0.82 1.97 2.698(5) 147.8
O5W H5C O2W 3_445 0.82 2.01 2.814(4) 164.7
O5W H5D O5W 5_566 0.82 2.11 2.849(8) 149.2
O5W H5E O4W . 0.82 1.96 2.773(5) 168.2
O6W H6C O2 . 0.82 1.97 2.789(4) 175.2
O6W H6D O3W . 0.82 1.95 2.767(5) 179.5
O6W H6E O4W . 0.85 2.16 2.698(5) 120.7
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
N2 Co1 N1 C2 . . 176.0(3)
N6 Co1 N1 C2 . . -11.3(3)
N4 Co1 N1 C2 . . 126.8(5)
N3 Co1 N1 C2 . . 85.0(3)
N5 Co1 N1 C2 . . -88.4(3)
N2 Co1 N1 C5 . . 4.8(2)
N6 Co1 N1 C5 . . 177.5(2)
N4 Co1 N1 C5 . . -44.4(6)
N3 Co1 N1 C5 . . -86.2(2)
N5 Co1 N1 C5 . . 100.4(2)
N6 Co1 N2 C10 . . 139.1(5)
N4 Co1 N2 C10 . . -13.9(3)
N3 Co1 N2 C10 . . -90.8(3)
N5 Co1 N2 C10 . . 82.9(3)
N1 Co1 N2 C10 . . 175.0(3)
N6 Co1 N2 C6 . . -35.6(6)
N4 Co1 N2 C6 . . 171.4(2)
N3 Co1 N2 C6 . . 94.5(2)
N5 Co1 N2 C6 . . -91.9(2)
N1 Co1 N2 C6 . . 0.3(2)
N2 Co1 N3 C11 . . -86.7(3)
N6 Co1 N3 C11 . . 83.7(3)
N4 Co1 N3 C11 . . 178.6(3)
N5 Co1 N3 C11 . . 130.7(6)
N1 Co1 N3 C11 . . -9.4(3)
N2 Co1 N3 C15 . . 93.9(2)
N6 Co1 N3 C15 . . -95.7(2)
N4 Co1 N3 C15 . . -0.8(2)
N5 Co1 N3 C15 . . -48.7(7)
N1 Co1 N3 C15 . . 171.2(2)
N2 Co1 N4 C16 . . -89.7(2)
N6 Co1 N4 C16 . . 96.0(2)
N3 Co1 N4 C16 . . 1.2(2)
N5 Co1 N4 C16 . . 173.5(2)
N1 Co1 N4 C16 . . -41.8(6)
N2 Co1 N4 C20 . . 88.7(3)
N6 Co1 N4 C20 . . -85.7(3)
N3 Co1 N4 C20 . . 179.5(3)
N5 Co1 N4 C20 . . -8.2(3)
N1 Co1 N4 C20 . . 136.5(5)
N2 Co1 N5 C21 . . -17.3(3)
N6 Co1 N5 C21 . . 173.4(3)
N4 Co1 N5 C21 . . 78.5(3)
N3 Co1 N5 C21 . . 125.1(6)
N1 Co1 N5 C21 . . -94.7(3)
N2 Co1 N5 C25 . . 165.3(2)
N6 Co1 N5 C25 . . -4.1(2)
N4 Co1 N5 C25 . . -99.0(2)
N3 Co1 N5 C25 . . -52.4(7)
N1 Co1 N5 C25 . . 87.8(2)
N2 Co1 N6 C30 . . 117.7(5)
N4 Co1 N6 C30 . . -89.3(3)
N3 Co1 N6 C30 . . -12.0(3)
N5 Co1 N6 C30 . . 175.8(3)
N1 Co1 N6 C30 . . 82.8(3)
N2 Co1 N6 C26 . . -48.6(6)
N4 Co1 N6 C26 . . 104.3(2)
N3 Co1 N6 C26 . . -178.4(2)
N5 Co1 N6 C26 . . 9.4(2)
N1 Co1 N6 C26 . . -83.6(2)
C5 N1 C2 C1 . . 0.1(6)
Co1 N1 C2 C1 . . -170.9(3)
C3 C1 C2 N1 . . 1.0(6)
C2 C1 C3 C4 . . -1.6(6)
C1 C3 C4 C5 . . 1.1(6)
C2 N1 C5 C4 . . -0.6(5)
Co1 N1 C5 C4 . . 171.5(3)
C2 N1 C5 C6 . . 179.1(3)
Co1 N1 C5 C6 . . -8.8(4)
C3 C4 C5 N1 . . 0.0(6)
C3 C4 C5 C6 . . -179.7(4)
C10 N2 C6 C7 . . -0.3(5)
Co1 N2 C6 C7 . . 174.8(3)
C10 N2 C6 C5 . . 179.9(3)
Co1 N2 C6 C5 . . -4.9(4)
N1 C5 C6 N2 . . 9.2(4)
C4 C5 C6 N2 . . -171.1(3)
N1 C5 C6 C7 . . -170.6(3)
C4 C5 C6 C7 . . 9.2(5)
N2 C6 C7 C8 . . -0.2(5)
C5 C6 C7 C8 . . 179.5(3)
C6 C7 C8 C9 . . 0.9(6)
C7 C8 C9 C10 . . -1.0(6)
C6 N2 C10 C9 . . 0.2(5)
Co1 N2 C10 C9 . . -174.5(3)
C8 C9 C10 N2 . . 0.5(6)
C15 N3 C11 C12 . . -0.9(5)
Co1 N3 C11 C12 . . 179.7(3)
N3 C11 C12 C13 . . 0.5(6)
C11 C12 C13 C14 . . -0.3(6)
C12 C13 C14 C15 . . 0.5(6)
C11 N3 C15 C14 . . 1.1(5)
Co1 N3 C15 C14 . . -179.4(3)
C11 N3 C15 C16 . . -179.1(3)
Co1 N3 C15 C16 . . 0.3(4)
C13 C14 C15 N3 . . -0.9(5)
C13 C14 C15 C16 . . 179.3(3)
C20 N4 C16 C17 . . 0.1(5)
Co1 N4 C16 C17 . . 178.6(3)
C20 N4 C16 C15 . . -179.9(3)
Co1 N4 C16 C15 . . -1.4(4)
N3 C15 C16 N4 . . 0.7(4)
C14 C15 C16 N4 . . -179.5(3)
N3 C15 C16 C17 . . -179.3(3)
C14 C15 C16 C17 . . 0.5(5)
N4 C16 C17 C18 . . 0.4(6)
C15 C16 C17 C18 . . -179.5(4)
C16 C17 C18 C19 . . -1.0(6)
C17 C18 C19 C20 . . 1.1(7)
C16 N4 C20 C19 . . -0.1(5)
Co1 N4 C20 C19 . . -178.4(3)
C18 C19 C20 N4 . . -0.5(6)
C25 N5 C21 C22 . . 2.4(5)
Co1 N5 C21 C22 . . -175.0(3)
N5 C21 C22 C23 . . -2.4(6)
C21 C22 C23 C24 . . 0.7(6)
C22 C23 C24 C25 . . 0.8(6)
C21 N5 C25 C24 . . -0.8(5)
Co1 N5 C25 C24 . . 176.9(3)
C21 N5 C25 C26 . . -179.0(3)
Co1 N5 C25 C26 . . -1.3(4)
C23 C24 C25 N5 . . -0.8(6)
C23 C24 C25 C26 . . 177.3(3)
C30 N6 C26 C27 . . -1.0(5)
Co1 N6 C26 C27 . . 166.4(2)
C30 N6 C26 C25 . . 179.6(3)
Co1 N6 C26 C25 . . -13.0(3)
N5 C25 C26 N6 . . 9.4(4)
C24 C25 C26 N6 . . -168.8(3)
N5 C25 C26 C27 . . -169.9(3)
C24 C25 C26 C27 . . 11.9(5)
N6 C26 C27 C28 . . -1.3(5)
C25 C26 C27 C28 . . 178.0(3)
C26 C27 C28 C29 . . 2.2(5)
C27 C28 C29 C30 . . -0.8(5)
C26 N6 C30 C29 . . 2.5(5)
Co1 N6 C30 C29 . . -163.6(3)
C28 C29 C30 N6 . . -1.6(5)
O2 V1 O1 V2 . 5_666 82.3(2)
O3 V1 O1 V2 . 5_666 -159.7(2)
O4 V1 O1 V2 . 5_666 -39.8(2)
O6 V2 O4 V1 . . -155.3(4)
O5 V2 O4 V1 . . -35.6(4)
O1 V2 O4 V1 5_666 . 85.5(4)
O2 V1 O4 V2 . . -173.8(4)
O3 V1 O4 V2 . . 67.5(4)
O1 V1 O4 V2 . . -51.2(4)