#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/01/2230103.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_2230103
loop_
_publ_author_name
'Shen, Jin-Bei'
'Wu, Xiao-Yong'
'Chen, Xiao-Ju'
'Zhao, Guo-Liang'
_publ_section_title
;
 Poly[[μ-aqua-bis(μ-4,4'-bipyridine-κ²N:N')bis(μ-3-hydroxyadamantane-1-carboxylato-κ²O:O')bis(3-hydroxyadamantane-1-carboxylato-κO)dicobalt(II)]
 heptahydrate]
;
_journal_coeditor_code           OM2417
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m558
_journal_page_last               m559
_journal_paper_doi               10.1107/S1600536811012475
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Co (C11 H15 O3)4 (C10 H8 N2)2 (H2 O)], 7H2 O'
_chemical_formula_moiety         'C64 H78 Co2 N4 O13, 7(H2 O)'
_chemical_formula_sum            'C64 H92 Co2 N4 O20'
_chemical_formula_weight         1355.28
_chemical_name_systematic
;
Poly[[μ-aqua-bis(μ-4,4'-bipyridine-κ²N:N')bis(μ-3-
hydroxyadamantane-1-carboxylato-κ²O:O')bis(3-
hydroxyadamantane-1-carboxylato-κO)dicobalt(II)] heptahydrate]
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.8060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0201(3)
_cell_length_b                   20.7463(5)
_cell_length_c                   17.6353(3)
_cell_measurement_reflns_used    8372
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.85
_cell_volume                     3226.46(14)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42213
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.342
_refine_ls_abs_structure_details 'Flack (1983), 5293 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.003(9)
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         11001
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0345
_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/[σ²(Fo²)+(0.0422P)²+0.0362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                9720
_reflns_number_total             11001
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om2417.cif
_cod_data_source_block           I
_cod_original_cell_volume        3226.45(12)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2230103
_cod_database_fobs_code          2230103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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_disorder_assembly
_atom_site_disorder_group
Co Co1 -0.18916(3) -0.826639(16) 0.11759(2) 0.01865(10) Uani d . 1 . .
Co Co2 -0.05072(3) -0.673840(16) 0.11470(2) 0.01938(10) Uani d . 1 . .
O O1 -0.2061(3) -0.73886(10) -0.11757(16) 0.0340(5) Uani d . 1 . .
O O1W -0.2231(2) -0.74854(9) 0.02265(14) 0.0232(4) Uani d D 1 . .
H H1WA -0.2192 -0.7514 -0.0237 0.035 Uiso d RD 1 . .
H H1WB -0.3310 -0.7452 -0.0271 0.035 Uiso d RD 1 . .
O O2 -0.0600(2) -0.66001(9) -0.00587(15) 0.0289(5) Uani d . 1 . .
O O3 -0.5154(3) -0.55673(13) -0.4035(2) 0.0745(10) Uani d . 1 . .
H H3C -0.5666 -0.5795 -0.3991 0.112 Uiso d R 1 . .
O O4 -0.0446(3) -0.68089(9) 0.23185(16) 0.0301(5) Uani d . 1 . .
O O5 -0.1817(2) -0.76186(9) 0.21450(15) 0.0279(5) Uani d . 1 . .
O O6 0.3178(3) -0.64086(13) 0.6193(2) 0.0615(7) Uani d . 1 . .
H H6C 0.3607 -0.6744 0.6511 0.092 Uiso d R 1 . .
O O7 0.0395(2) -0.82268(9) 0.21983(16) 0.0285(5) Uani d . 1 . .
O O8 0.1188(2) -0.74459(9) 0.17905(16) 0.0305(5) Uani d . 1 . .
O O9 0.5482(3) -0.90783(12) 0.2854(2) 0.0515(7) Uani d . 1 . .
H H9B 0.5553 -0.8806 0.2552 0.077 Uiso d R 1 . .
O O10 -0.5180(2) -0.75975(10) -0.10005(17) 0.0389(6) Uani d . 1 . .
O O11 -0.4217(2) -0.83275(9) 0.02313(15) 0.0277(5) Uani d . 1 . .
O O12 -0.8771(3) -0.92293(10) -0.04898(17) 0.0371(5) Uani d . 1 . .
H H12A -0.8920 -0.8923 -0.0273 0.056 Uiso d R 1 . .
N N1 -0.1695(3) -0.90216(11) 0.20915(18) 0.0246(5) Uani d . 1 . .
N N2 0.1235(3) -0.60113(12) 0.19921(18) 0.0266(6) Uani d . 1 . .
C C1 -0.1645(4) -0.64664(14) -0.1779(2) 0.0261(6) Uani d . 1 . .
C C2 -0.1469(5) -0.68941(16) -0.2403(3) 0.0413(9) Uani d . 1 . .
H H2A -0.0437 -0.7055 -0.1955 0.050 Uiso calc R 1 . .
H H2B -0.2148 -0.7261 -0.2682 0.050 Uiso calc R 1 . .
C C3 -0.3278(4) -0.62070(15) -0.2504(2) 0.0361(8) Uani d . 1 . .
H H3A -0.3981 -0.6564 -0.2782 0.043 Uiso calc R 1 . .
H H3B -0.3396 -0.5933 -0.2117 0.043 Uiso calc R 1 . .
C C4 -0.0565(4) -0.58952(15) -0.1341(2) 0.0323(7) Uani d . 1 . .
H H4A 0.0472 -0.6049 -0.0889 0.039 Uiso calc R 1 . .
H H4B -0.0659 -0.5625 -0.0938 0.039 Uiso calc R 1 . .
C C5 -0.3645(4) -0.58258(16) -0.3382(3) 0.0453(9) Uani d . 1 . .
C C6 -0.3459(6) -0.62580(18) -0.3992(3) 0.0612(13) Uani d . 1 . .
H H6A -0.4150 -0.6620 -0.4278 0.073 Uiso calc R 1 . .
H H6B -0.3701 -0.6017 -0.4559 0.073 Uiso calc R 1 . .
C C7 -0.1839(6) -0.65009(18) -0.3284(3) 0.0547(11) Uani d . 1 . .
H H7 -0.1722 -0.6774 -0.3680 0.066 Uiso calc R 1 . .
C C8 -0.0745(5) -0.59261(18) -0.2831(3) 0.0564(11) Uani d . 1 . .
H H8A 0.0293 -0.6080 -0.2378 0.068 Uiso calc R 1 . .
H H8B -0.0955 -0.5680 -0.3384 0.068 Uiso calc R 1 . .
C C9 -0.0944(4) -0.55008(16) -0.2228(3) 0.0393(8) Uani d . 1 . .
H H9A -0.0251 -0.5133 -0.1942 0.047 Uiso calc R 1 . .
C C10 -0.2565(5) -0.52564(16) -0.2942(3) 0.0471(10) Uani d . 1 . .
H H10A -0.2794 -0.5008 -0.3500 0.057 Uiso calc R 1 . .
H H10B -0.2687 -0.4978 -0.2561 0.057 Uiso calc R 1 . .
C C11 -0.1398(3) -0.68428(14) -0.0934(2) 0.0261(7) Uani d . 1 . .
C C12 -0.0568(3) -0.68948(13) 0.3591(2) 0.0246(6) Uani d . 1 . .
C C13 0.1157(4) -0.68060(15) 0.4456(2) 0.0331(7) Uani d . 1 . .
H H13A 0.1655 -0.7220 0.4630 0.040 Uiso calc R 1 . .
H H13B 0.1511 -0.6525 0.4218 0.040 Uiso calc R 1 . .
C C14 -0.1329(4) -0.62352(14) 0.3347(2) 0.0326(7) Uani d . 1 . .
H H14A -0.1015 -0.5946 0.3090 0.039 Uiso calc R 1 . .
H H14B -0.2421 -0.6284 0.2812 0.039 Uiso calc R 1 . .
C C15 -0.1095(4) -0.73446(15) 0.3991(3) 0.0358(8) Uani d . 1 . .
H H15A -0.2186 -0.7401 0.3461 0.043 Uiso calc R 1 . .
H H15B -0.0624 -0.7764 0.4154 0.043 Uiso calc R 1 . .
C C16 0.1570(4) -0.65150(17) 0.5415(2) 0.0392(8) Uani d . 1 . .
C C17 0.0811(5) -0.58674(16) 0.5150(3) 0.0463(9) Uani d . 1 . .
H H17A 0.1153 -0.5580 0.4910 0.056 Uiso calc R 1 . .
H H17B 0.1086 -0.5679 0.5762 0.056 Uiso calc R 1 . .
C C18 -0.0896(4) -0.59461(16) 0.4315(3) 0.0417(8) Uani d . 1 . .
H H18A -0.1384 -0.5525 0.4148 0.050 Uiso calc R 1 . .
C C19 -0.1445(5) -0.64023(18) 0.4689(3) 0.0487(10) Uani d . 1 . .
H H19A -0.1213 -0.6220 0.5289 0.058 Uiso calc R 1 . .
H H19B -0.2535 -0.6459 0.4148 0.058 Uiso calc R 1 . .
C C20 -0.0654(4) -0.70500(17) 0.4965(3) 0.0422(9) Uani d . 1 . .
H H20 -0.0985 -0.7339 0.5219 0.051 Uiso calc R 1 . .
C C21 0.1039(5) -0.69680(18) 0.5792(3) 0.0466(9) Uani d . 1 . .
H H21A 0.1530 -0.7384 0.5962 0.056 Uiso calc R 1 . .
H H21B 0.1316 -0.6793 0.6412 0.056 Uiso calc R 1 . .
C C22 -0.0982(3) -0.71336(13) 0.2607(2) 0.0236(6) Uani d . 1 . .
C C23 0.3031(3) -0.81885(13) 0.3131(2) 0.0248(6) Uani d . 1 . .
C C24 0.3128(4) -0.87058(18) 0.3799(3) 0.0400(8) Uani d . 1 . .
H H24A 0.2862 -0.8518 0.4162 0.048 Uiso calc R 1 . .
H H24B 0.2417 -0.9051 0.3362 0.048 Uiso calc R 1 . .
C C25 0.4151(4) -0.76443(16) 0.3829(3) 0.0400(8) Uani d . 1 . .
H H25A 0.3882 -0.7442 0.4182 0.048 Uiso calc R 1 . .
H H25B 0.4111 -0.7320 0.3415 0.048 Uiso calc R 1 . .
C C26 0.3478(3) -0.85009(15) 0.2583(2) 0.0292(7) Uani d . 1 . .
H H26A 0.2772 -0.8845 0.2138 0.035 Uiso calc R 1 . .
H H26B 0.3420 -0.8183 0.2155 0.035 Uiso calc R 1 . .
C C27 0.5082(4) -0.87722(16) 0.3367(3) 0.0362(8) Uani d . 1 . .
C C28 0.5163(4) -0.92747(17) 0.4023(3) 0.0472(9) Uani d . 1 . .
H H28A 0.4474 -0.9626 0.3589 0.057 Uiso calc R 1 . .
H H28B 0.6183 -0.9449 0.4523 0.057 Uiso calc R 1 . .
C C29 0.4742(4) -0.8976(2) 0.4580(3) 0.0520(9) Uani d U 1 . .
H H29 0.4797 -0.9306 0.5002 0.062 Uiso calc R 1 . .
C C30 0.5839(5) -0.8432(2) 0.5278(3) 0.0640(11) Uani d U 1 . .
H H30A 0.5570 -0.8242 0.5637 0.077 Uiso calc R 1 . .
H H30B 0.6862 -0.8601 0.5790 0.077 Uiso calc R 1 . .
C C31 0.5765(4) -0.79274(18) 0.4627(3) 0.0478(9) Uani d . 1 . .
H H31 0.6481 -0.7581 0.5078 0.057 Uiso calc R 1 . .
C C32 0.6190(4) -0.82253(16) 0.4058(3) 0.0422(9) Uani d . 1 . .
H H32A 0.6142 -0.7900 0.3642 0.051 Uiso calc R 1 . .
H H32B 0.7218 -0.8391 0.4554 0.051 Uiso calc R 1 . .
C C33 0.1416(3) -0.79277(13) 0.2320(2) 0.0241(6) Uani d . 1 . .
C C34 -0.6859(3) -0.84038(13) -0.1254(2) 0.0235(6) Uani d . 1 . .
C C35 -0.6842(4) -0.89964(15) -0.1771(2) 0.0324(7) Uani d . 1 . .
H H35A -0.6704 -0.8860 -0.2229 0.039 Uiso calc R 1 . .
H H35B -0.6003 -0.9276 -0.1247 0.039 Uiso calc R 1 . .
C C36 -0.7108(3) -0.86335(14) -0.0550(2) 0.0257(6) Uani d . 1 . .
H H36A -0.6275 -0.8910 -0.0014 0.031 Uiso calc R 1 . .
H H36B -0.7123 -0.8264 -0.0220 0.031 Uiso calc R 1 . .
C C37 -0.8186(3) -0.79611(15) -0.2094(2) 0.0309(7) Uani d . 1 . .
H H37A -0.8209 -0.7587 -0.1774 0.037 Uiso calc R 1 . .
H H37B -0.8050 -0.7812 -0.2547 0.037 Uiso calc R 1 . .
C C38 -0.8593(3) -0.90004(14) -0.1166(2) 0.0278(7) Uani d . 1 . .
C C39 -0.8548(4) -0.95843(15) -0.1668(3) 0.0369(8) Uani d . 1 . .
H H39A -0.7716 -0.9865 -0.1138 0.044 Uiso calc R 1 . .
H H39B -0.9485 -0.9826 -0.2056 0.044 Uiso calc R 1 . .
C C40 -0.8339(4) -0.93638(16) -0.2387(2) 0.0364(8) Uani d . 1 . .
H H40 -0.8317 -0.9742 -0.2710 0.044 Uiso calc R 1 . .
C C41 -0.9649(4) -0.89244(17) -0.3230(2) 0.0427(9) Uani d . 1 . .
H H41A -1.0601 -0.9157 -0.3634 0.051 Uiso calc R 1 . .
H H41B -0.9515 -0.8788 -0.3689 0.051 Uiso calc R 1 . .
C C42 -0.9686(4) -0.83328(16) -0.2722(3) 0.0362(8) Uani d . 1 . .
H H42 -1.0530 -0.8051 -0.3258 0.043 Uiso calc R 1 . .
C C43 -0.9907(4) -0.85626(16) -0.2007(2) 0.0348(8) Uani d . 1 . .
H H43A -0.9953 -0.8194 -0.1691 0.042 Uiso calc R 1 . .
H H43B -1.0856 -0.8796 -0.2404 0.042 Uiso calc R 1 . .
C C44 -0.5320(3) -0.80707(14) -0.0634(2) 0.0249(6) Uani d . 1 . .
C C45 -0.1753(3) -0.98457(13) 0.3330(2) 0.0235(6) Uani d . 1 . .
C C46 -0.2750(4) -0.99210(14) 0.2260(2) 0.0300(7) Uani d . 1 . .
H H46 -0.3459 -1.0253 0.1937 0.036 Uiso calc R 1 . .
C C47 -0.2686(4) -0.95060(14) 0.1684(2) 0.0297(7) Uani d . 1 . .
H H47 -0.3370 -0.9566 0.0972 0.036 Uiso calc R 1 . .
C C48 -0.0689(3) -0.89626(14) 0.3128(2) 0.0261(7) Uani d . 1 . .
H H48 0.0045 -0.8642 0.3435 0.031 Uiso calc R 1 . .
C C49 -0.0695(4) -0.93522(14) 0.3752(2) 0.0289(7) Uani d . 1 . .
H H49 0.0014 -0.9286 0.4463 0.035 Uiso calc R 1 . .
C C50 0.3717(3) -0.51750(14) 0.3291(2) 0.0284(7) Uani d . 1 . .
C C51 0.3417(4) -0.55068(19) 0.2489(3) 0.0502(10) Uani d . 1 . .
H H51 0.4045 -0.5450 0.2362 0.060 Uiso calc R 1 . .
C C52 0.2213(4) -0.59158(18) 0.1883(3) 0.0462(10) Uani d . 1 . .
H H52 0.2068 -0.6140 0.1366 0.055 Uiso calc R 1 . .
C C53 0.1483(4) -0.56755(15) 0.2740(2) 0.0327(7) Uani d . 1 . .
H H53 0.0808 -0.5727 0.2828 0.039 Uiso calc R 1 . .
C C54 0.2680(4) -0.52567(16) 0.3389(3) 0.0366(8) Uani d . 1 . .
H H54 0.2789 -0.5030 0.3891 0.044 Uiso calc R 1 . .
O O2W -0.6463(7) -0.5698(2) 0.0516(5) 0.164(2) Uani d D 1 . .
H H2WA -0.6071 -0.5326 0.0650 0.246 Uiso d RD 1 . .
H H2WB -0.7227 -0.5627 0.0445 0.246 Uiso d RD 1 . .
O O3W 0.2700(5) -0.8634(2) 0.5795(3) 0.1280(17) Uani d D 1 . .
H H3WA 0.2757 -0.9038 0.5895 0.192 Uiso d RD 1 . .
H H3WB 0.3270 -0.8337 0.6229 0.192 Uiso d RD 1 . .
O O4W -0.9266(4) -0.80714(16) 0.0099(2) 0.0814(11) Uani d D 1 . .
H H4WA -0.9120 -0.7873 0.0579 0.122 Uiso d RD 1 . .
H H4WB -1.0151 -0.7979 -0.0406 0.122 Uiso d RD 1 . .
O O5W 0.3392(4) -0.99676(14) 0.6252(3) 0.0951(12) Uani d D 1 . .
H H5WA 0.2746 -1.0206 0.5731 0.143 Uiso d RD 1 . .
H H5WB 0.3925 -1.0296 0.6606 0.143 Uiso d RD 1 . .
O O6W -0.6353(11) -0.7012(3) 0.1063(9) 0.269(5) Uani d D 1 . .
H H6WA -0.6073 -0.6639 0.1051 0.403 Uiso d RD 1 . .
H H6WB -0.5697 -0.7312 0.1379 0.403 Uiso d RD 1 . .
O O7W -0.4278(3) -0.80967(14) 0.1829(2) 0.0584(7) Uani d D 1 . .
H H7WA -0.4551 -0.8186 0.1252 0.088 Uiso d RD 1 . .
H H7WB -0.3455 -0.7887 0.2167 0.088 Uiso d RD 1 . .
O O8W 0.4710(3) -0.76040(14) 0.7329(2) 0.0656(8) Uani d D 1 . .
H H8WA 0.5634 -0.7586 0.7672 0.098 Uiso d RD 1 . .
H H8WB 0.4667 -0.7583 0.7793 0.098 Uiso d RD 1 . .
C C62 -0.0705(4) -0.97459(15) 0.0048(2) 0.0336(8) Uani d . 1 . .
H H62 0.0118 -1.0023 0.0379 0.040 Uiso calc R 1 . .
C C65 -0.2990(4) -0.93054(16) -0.1448(2) 0.0354(8) Uani d . 1 . .
H H65 -0.3772 -0.9277 -0.2162 0.042 Uiso calc R 1 . .
N N4 -0.1940(3) -0.89317(11) 0.02111(18) 0.0241(5) Uani d . 1 . .
C C63 -0.0812(4) -0.93489(14) 0.0621(2) 0.0317(7) Uani d . 1 . .
H H63 -0.0052 -0.9373 0.1338 0.038 Uiso calc R 1 . .
C C64 -0.3012(4) -0.89177(15) -0.0822(2) 0.0322(7) Uani d . 1 . .
H H64 -0.3815 -0.8631 -0.1136 0.039 Uiso calc R 1 . .
C C61 -0.1825(3) -0.97326(13) -0.1024(2) 0.0232(6) Uani d . 1 . .
C C56 -0.4934(3) -0.52461(14) -0.0996(2) 0.0283(7) Uani d . 1 . .
C C57 -0.3573(4) -0.51075(15) -0.0728(2) 0.0332(7) Uiso d . 1 . .
H H57 -0.3497 -0.4745 -0.1001 0.040 Uiso calc R 1 . .
C C58 -0.2339(4) -0.55035(14) -0.0060(2) 0.0310(7) Uiso d . 1 . .
H H58 -0.1444 -0.5400 0.0103 0.037 Uiso calc R 1 . .
C C59 -0.3642(4) -0.61572(14) 0.0135(2) 0.0310(7) Uani d . 1 . .
H H59 -0.3668 -0.6512 0.0445 0.037 Uiso calc R 1 . .
N N3 -0.2360(3) -0.60329(12) 0.03679(19) 0.0276(6) Uiso d . 1 . .
C C60 -0.4943(4) -0.57922(15) -0.0539(3) 0.0337(7) Uani d . 1 . .
H H60 -0.5820 -0.5910 -0.0688 0.040 Uiso calc R 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'
Co Co 0.3494 0.9721 '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'
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
O7 Co1 O11 . . 175.18(9) ?
O7 Co1 O5 . . 88.17(8) ?
O11 Co1 O5 . . 88.96(8) ?
O7 Co1 N1 . . 88.31(9) ?
O11 Co1 N1 . . 87.64(9) ?
O5 Co1 N1 . . 86.20(9) ?
O7 Co1 O1W . . 95.00(8) ?
O11 Co1 O1W . . 88.95(8) ?
O5 Co1 O1W . . 91.80(7) ?
N1 Co1 O1W . . 176.08(9) ?
O7 Co1 N4 . . 91.22(9) ?
O11 Co1 N4 . . 91.61(9) ?
O5 Co1 N4 . . 179.18(9) ?
N1 Co1 N4 . . 93.23(9) ?
O1W Co1 N4 . . 88.79(8) ?
O4 Co2 O2 . . 176.12(8) ?
O4 Co2 O8 . . 92.80(8) ?
O2 Co2 O8 . . 90.39(8) ?
O4 Co2 N2 . . 90.03(9) ?
O2 Co2 N2 . . 87.82(9) ?
O8 Co2 N2 . . 89.16(9) ?
O4 Co2 O1W . . 93.78(8) ?
O2 Co2 O1W . . 88.46(8) ?
O8 Co2 O1W . . 89.30(7) ?
N2 Co2 O1W . . 175.96(8) ?
O4 Co2 N3 . . 90.30(9) ?
O2 Co2 N3 . . 86.62(9) ?
O8 Co2 N3 . . 175.89(9) ?
N2 Co2 N3 . . 93.55(9) ?
O1W Co2 N3 . . 87.79(8) ?
Co1 O1W Co2 . . 111.87(8) ?
Co1 O1W H1WA . . 126.0 ?
Co2 O1W H1WA . . 96.8 ?
Co1 O1W H1WB . . 100.9 ?
Co2 O1W H1WB . . 130.0 ?
H1WA O1W H1WB . . 92.9 ?
C11 O2 Co2 . . 132.6(2) ?
C5 O3 H3C . . 109.2 ?
C22 O4 Co2 . . 141.37(19) ?
C22 O5 Co1 . . 127.35(19) ?
C16 O6 H6C . . 109.6 ?
C33 O7 Co1 . . 138.71(19) ?
C33 O8 Co2 . . 126.29(18) ?
C27 O9 H9B . . 109.5 ?
C44 O11 Co1 . . 132.62(19) ?
C38 O12 H12A . . 109.6 ?
C47 N1 C48 . . 116.7(2) ?
C47 N1 Co1 . . 122.9(2) ?
C48 N1 Co1 . . 119.55(19) ?
C52 N2 C53 . . 116.1(3) ?
C52 N2 Co2 . . 123.0(2) ?
C53 N2 Co2 . . 120.6(2) ?
C11 C1 C4 . . 111.7(2) ?
C11 C1 C2 . . 112.0(2) ?
C4 C1 C2 . . 109.2(3) ?
C11 C1 C3 . . 106.4(2) ?
C4 C1 C3 . . 108.4(2) ?
C2 C1 C3 . . 109.0(3) ?
C7 C2 C1 . . 109.5(3) ?
C7 C2 H2A . . 109.8 ?
C1 C2 H2A . . 109.8 ?
C7 C2 H2B . . 109.8 ?
C1 C2 H2B . . 109.8 ?
H2A C2 H2B . . 108.2 ?
C5 C3 C1 . . 110.7(3) ?
C5 C3 H3A . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C5 C3 H3B . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
C1 C4 C9 . . 109.7(2) ?
C1 C4 H4A . . 109.7 ?
C9 C4 H4A . . 109.7 ?
C1 C4 H4B . . 109.7 ?
C9 C4 H4B . . 109.7 ?
H4A C4 H4B . . 108.2 ?
O3 C5 C3 . . 110.2(3) ?
O3 C5 C10 . . 107.1(3) ?
C3 C5 C10 . . 109.2(3) ?
O3 C5 C6 . . 111.4(3) ?
C3 C5 C6 . . 109.5(3) ?
C10 C5 C6 . . 109.4(3) ?
C7 C6 C5 . . 109.6(3) ?
C7 C6 H6A . . 109.7 ?
C5 C6 H6A . . 109.7 ?
C7 C6 H6B . . 109.7 ?
C5 C6 H6B . . 109.7 ?
H6A C6 H6B . . 108.2 ?
C6 C7 C2 . . 109.8(3) ?
C6 C7 C8 . . 109.7(3) ?
C2 C7 C8 . . 109.3(3) ?
C6 C7 H7 . . 109.4 ?
C2 C7 H7 . . 109.4 ?
C8 C7 H7 . . 109.4 ?
C9 C8 C7 . . 109.1(3) ?
C9 C8 H8A . . 109.9 ?
C7 C8 H8A . . 109.9 ?
C9 C8 H8B . . 109.9 ?
C7 C8 H8B . . 109.9 ?
H8A C8 H8B . . 108.3 ?
C10 C9 C8 . . 109.7(3) ?
C10 C9 C4 . . 110.3(3) ?
C8 C9 C4 . . 109.0(3) ?
C10 C9 H9A . . 109.3 ?
C8 C9 H9A . . 109.3 ?
C4 C9 H9A . . 109.3 ?
C9 C10 C5 . . 109.5(3) ?
C9 C10 H10A . . 109.8 ?
C5 C10 H10A . . 109.8 ?
C9 C10 H10B . . 109.8 ?
C5 C10 H10B . . 109.8 ?
H10A C10 H10B . . 108.2 ?
O2 C11 O1 . . 123.6(3) ?
O2 C11 C1 . . 118.7(3) ?
O1 C11 C1 . . 117.7(3) ?
C22 C12 C14 . . 107.4(2) ?
C22 C12 C13 . . 110.2(2) ?
C14 C12 C13 . . 108.4(2) ?
C22 C12 C15 . . 114.0(2) ?
C14 C12 C15 . . 108.4(3) ?
C13 C12 C15 . . 108.4(3) ?
C16 C13 C12 . . 110.5(3) ?
C16 C13 H13A . . 109.5 ?
C12 C13 H13A . . 109.5 ?
C16 C13 H13B . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 108.1 ?
C18 C14 C12 . . 110.5(3) ?
C18 C14 H14A . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C18 C14 H14B . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 108.1 ?
C20 C15 C12 . . 109.5(2) ?
C20 C15 H15A . . 109.8 ?
C12 C15 H15A . . 109.8 ?
C20 C15 H15B . . 109.8 ?
C12 C15 H15B . . 109.8 ?
H15A C15 H15B . . 108.2 ?
O6 C16 C17 . . 107.3(3) ?
O6 C16 C21 . . 111.7(3) ?
C17 C16 C21 . . 110.0(3) ?
O6 C16 C13 . . 109.3(3) ?
C17 C16 C13 . . 109.6(3) ?
C21 C16 C13 . . 108.9(3) ?
C16 C17 C18 . . 109.8(3) ?
C16 C17 H17A . . 109.7 ?
C18 C17 H17A . . 109.7 ?
C16 C17 H17B . . 109.7 ?
C18 C17 H17B . . 109.7 ?
H17A C17 H17B . . 108.2 ?
C17 C18 C14 . . 109.6(3) ?
C17 C18 C19 . . 110.0(3) ?
C14 C18 C19 . . 108.5(3) ?
C17 C18 H18A . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C19 C18 H18A . . 109.5 ?
C20 C19 C18 . . 108.9(3) ?
C20 C19 H19A . . 109.9 ?
C18 C19 H19A . . 109.9 ?
C20 C19 H19B . . 109.9 ?
C18 C19 H19B . . 109.9 ?
H19A C19 H19B . . 108.3 ?
C21 C20 C19 . . 110.5(3) ?
C21 C20 C15 . . 109.9(3) ?
C19 C20 C15 . . 109.1(3) ?
C21 C20 H20 . . 109.1 ?
C19 C20 H20 . . 109.1 ?
C15 C20 H20 . . 109.1 ?
C20 C21 C16 . . 109.8(3) ?
C20 C21 H21A . . 109.7 ?
C16 C21 H21A . . 109.7 ?
C20 C21 H21B . . 109.7 ?
C16 C21 H21B . . 109.7 ?
H21A C21 H21B . . 108.2 ?
O5 C22 O4 . . 124.9(3) ?
O5 C22 C12 . . 119.8(3) ?
O4 C22 C12 . . 115.2(2) ?
C33 C23 C26 . . 109.1(2) ?
C33 C23 C25 . . 110.8(2) ?
C26 C23 C25 . . 109.0(3) ?
C33 C23 C24 . . 110.5(2) ?
C26 C23 C24 . . 108.1(2) ?
C25 C23 C24 . . 109.3(3) ?
C29 C24 C23 . . 109.5(3) ?
C29 C24 H24A . . 109.8 ?
C23 C24 H24A . . 109.8 ?
C29 C24 H24B . . 109.8 ?
C23 C24 H24B . . 109.8 ?
H24A C24 H24B . . 108.2 ?
C23 C25 C31 . . 109.0(3) ?
C23 C25 H25A . . 109.9 ?
C31 C25 H25A . . 109.9 ?
C23 C25 H25B . . 109.9 ?
C31 C25 H25B . . 109.9 ?
H25A C25 H25B . . 108.3 ?
C27 C26 C23 . . 110.8(3) ?
C27 C26 H26A . . 109.5 ?
C23 C26 H26A . . 109.5 ?
C27 C26 H26B . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 108.1 ?
O9 C27 C28 . . 107.7(3) ?
O9 C27 C26 . . 110.7(3) ?
C28 C27 C26 . . 109.4(3) ?
O9 C27 C32 . . 110.4(3) ?
C28 C27 C32 . . 109.4(3) ?
C26 C27 C32 . . 109.2(3) ?
C29 C28 C27 . . 109.8(3) ?
C29 C28 H28A . . 109.7 ?
C27 C28 H28A . . 109.7 ?
C29 C28 H28B . . 109.7 ?
C27 C28 H28B . . 109.7 ?
H28A C28 H28B . . 108.2 ?
C28 C29 C30 . . 109.9(3) ?
C28 C29 C24 . . 110.2(3) ?
C30 C29 C24 . . 109.2(3) ?
C28 C29 H29 . . 109.2 ?
C30 C29 H29 . . 109.2 ?
C24 C29 H29 . . 109.2 ?
C31 C30 C29 . . 109.1(3) ?
C31 C30 H30A . . 109.9 ?
C29 C30 H30A . . 109.9 ?
C31 C30 H30B . . 109.9 ?
C29 C30 H30B . . 109.9 ?
H30A C30 H30B . . 108.3 ?
C30 C31 C32 . . 110.1(3) ?
C30 C31 C25 . . 110.2(3) ?
C32 C31 C25 . . 109.2(3) ?
C30 C31 H31 . . 109.1 ?
C32 C31 H31 . . 109.1 ?
C25 C31 H31 . . 109.1 ?
C27 C32 C31 . . 108.9(3) ?
C27 C32 H32A . . 109.9 ?
C31 C32 H32A . . 109.9 ?
C27 C32 H32B . . 109.9 ?
C31 C32 H32B . . 109.9 ?
H32A C32 H32B . . 108.3 ?
O7 C33 O8 . . 124.6(3) ?
O7 C33 C23 . . 117.2(2) ?
O8 C33 C23 . . 118.1(3) ?
C44 C34 C36 . . 111.5(2) ?
C44 C34 C37 . . 112.1(2) ?
C36 C34 C37 . . 108.6(2) ?
C44 C34 C35 . . 106.7(2) ?
C36 C34 C35 . . 108.6(2) ?
C37 C34 C35 . . 109.2(2) ?
C40 C35 C34 . . 109.6(3) ?
C40 C35 H35A . . 109.8 ?
C34 C35 H35A . . 109.8 ?
C40 C35 H35B . . 109.8 ?
C34 C35 H35B . . 109.8 ?
H35A C35 H35B . . 108.2 ?
C38 C36 C34 . . 110.9(2) ?
C38 C36 H36A . . 109.5 ?
C34 C36 H36A . . 109.5 ?
C38 C36 H36B . . 109.5 ?
C34 C36 H36B . . 109.5 ?
H36A C36 H36B . . 108.1 ?
C42 C37 C34 . . 109.6(2) ?
C42 C37 H37A . . 109.7 ?
C34 C37 H37A . . 109.7 ?
C42 C37 H37B . . 109.7 ?
C34 C37 H37B . . 109.7 ?
H37A C37 H37B . . 108.2 ?
O12 C38 C36 . . 109.8(2) ?
O12 C38 C39 . . 107.8(2) ?
C36 C38 C39 . . 109.0(2) ?
O12 C38 C43 . . 111.3(2) ?
C36 C38 C43 . . 109.5(2) ?
C39 C38 C43 . . 109.4(3) ?
C40 C39 C38 . . 109.6(2) ?
C40 C39 H39A . . 109.7 ?
C38 C39 H39A . . 109.7 ?
C40 C39 H39B . . 109.7 ?
C38 C39 H39B . . 109.7 ?
H39A C39 H39B . . 108.2 ?
C39 C40 C41 . . 110.1(3) ?
C39 C40 C35 . . 109.8(3) ?
C41 C40 C35 . . 109.3(3) ?
C39 C40 H40 . . 109.2 ?
C41 C40 H40 . . 109.2 ?
C35 C40 H40 . . 109.2 ?
C40 C41 C42 . . 109.2(3) ?
C40 C41 H41A . . 109.8 ?
C42 C41 H41A . . 109.8 ?
C40 C41 H41B . . 109.8 ?
C42 C41 H41B . . 109.8 ?
H41A C41 H41B . . 108.3 ?
C43 C42 C37 . . 109.7(3) ?
C43 C42 C41 . . 108.7(3) ?
C37 C42 C41 . . 109.7(3) ?
C43 C42 H42 . . 109.6 ?
C37 C42 H42 . . 109.6 ?
C41 C42 H42 . . 109.6 ?
C38 C43 C42 . . 109.9(3) ?
C38 C43 H43A . . 109.7 ?
C42 C43 H43A . . 109.7 ?
C38 C43 H43B . . 109.7 ?
C42 C43 H43B . . 109.7 ?
H43A C43 H43B . . 108.2 ?
O10 C44 O11 . . 123.5(3) ?
O10 C44 C34 . . 120.5(3) ?
O11 C44 C34 . . 115.9(2) ?
C49 C45 C46 . . 116.0(3) ?
C49 C45 C61 . 2_535 122.2(3) ?
C46 C45 C61 . 2_535 121.8(3) ?
C47 C46 C45 . . 120.1(3) ?
C47 C46 H46 . . 119.9 ?
C45 C46 H46 . . 119.9 ?
N1 C47 C46 . . 123.5(3) ?
N1 C47 H47 . . 118.3 ?
C46 C47 H47 . . 118.3 ?
N1 C48 C49 . . 123.1(3) ?
N1 C48 H48 . . 118.4 ?
C49 C48 H48 . . 118.4 ?
C48 C49 C45 . . 120.5(3) ?
C48 C49 H49 . . 119.8 ?
C45 C49 H49 . . 119.8 ?
C54 C50 C51 . . 115.9(3) ?
C54 C50 C56 . 2_645 121.7(3) ?
C51 C50 C56 . 2_645 122.4(3) ?
C52 C51 C50 . . 120.8(3) ?
C52 C51 H51 . . 119.6 ?
C50 C51 H51 . . 119.6 ?
N2 C52 C51 . . 123.6(3) ?
N2 C52 H52 . . 118.2 ?
C51 C52 H52 . . 118.2 ?
N2 C53 C54 . . 123.8(3) ?
N2 C53 H53 . . 118.1 ?
C54 C53 H53 . . 118.1 ?
C53 C54 C50 . . 119.7(3) ?
C53 C54 H54 . . 120.1 ?
C50 C54 H54 . . 120.1 ?
H2WA O2W H2WB . . 102.9 ?
H3WA O3W H3WB . . 128.8 ?
H4WA O4W H4WB . . 102.0 ?
H5WA O5W H5WB . . 90.3 ?
H6WA O6W H6WB . . 118.6 ?
H7WA O7W H7WB . . 105.6 ?
H8WA O8W H8WB . . 102.9 ?
C63 C62 C61 . . 120.0(3) ?
C63 C62 H62 . . 120.0 ?
C61 C62 H62 . . 120.0 ?
C61 C65 C64 . . 120.6(3) ?
C61 C65 H65 . . 119.7 ?
C64 C65 H65 . . 119.7 ?
C63 N4 C64 . . 115.9(2) ?
C63 N4 Co1 . . 120.95(19) ?
C64 N4 Co1 . . 123.0(2) ?
N4 C63 C62 . . 123.9(3) ?
N4 C63 H63 . . 118.0 ?
C62 C63 H63 . . 118.0 ?
N4 C64 C65 . . 123.5(3) ?
N4 C64 H64 . . 118.2 ?
C65 C64 H64 . . 118.2 ?
C65 C61 C62 . . 116.1(3) ?
C65 C61 C45 . 2_534 122.2(3) ?
C62 C61 C45 . 2_534 121.7(3) ?
C57 C56 C60 . . 116.2(3) ?
C57 C56 C50 . 2_444 121.5(3) ?
C60 C56 C50 . 2_444 122.4(3) ?
C58 C57 C56 . . 120.2(3) ?
C58 C57 H57 . . 119.9 ?
C56 C57 H57 . . 119.9 ?
N3 C58 C57 . . 123.3(3) ?
N3 C58 H58 . . 118.3 ?
C57 C58 H58 . . 118.3 ?
N3 C59 C60 . . 124.0(3) ?
N3 C59 H59 . . 118.0 ?
C60 C59 H59 . . 118.0 ?
C59 N3 C58 . . 116.6(3) ?
C59 N3 Co2 . . 122.4(2) ?
C58 N3 Co2 . . 119.9(2) ?
C59 C60 C56 . . 119.6(3) ?
C59 C60 H60 . . 120.2 ?
C56 C60 H60 . . 120.2 ?
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 O7 . 2.019(2) y
Co1 O11 . 2.068(2) y
Co1 O5 . 2.1277(19) y
Co1 N1 . 2.145(2) y
Co1 O1W . 2.1603(18) y
Co1 N4 . 2.161(2) y
Co2 O4 . 2.022(2) y
Co2 O2 . 2.072(2) y
Co2 O8 . 2.110(2) y
Co2 N2 . 2.154(2) y
Co2 O1W . 2.1813(19) y
Co2 N3 . 2.198(2) y
O1 C11 . 1.280(3) ?
O1W H1WA . 0.8525 ?
O1W H1WB . 0.9546 ?
O2 C11 . 1.242(3) ?
O3 C5 . 1.437(5) ?
O3 H3C . 0.8198 ?
O4 C22 . 1.254(3) ?
O5 C22 . 1.254(3) ?
O6 C16 . 1.437(4) ?
O6 H6C . 0.8202 ?
O7 C33 . 1.257(4) ?
O8 C33 . 1.265(3) ?
O9 C27 . 1.429(4) ?
O9 H9B . 0.8199 ?
O10 C44 . 1.249(4) ?
O11 C44 . 1.273(4) ?
O12 C38 . 1.430(4) ?
O12 H12A . 0.8205 ?
N1 C47 . 1.335(4) ?
N1 C48 . 1.347(4) ?
N2 C52 . 1.328(4) ?
N2 C53 . 1.334(4) ?
C1 C11 . 1.522(4) ?
C1 C4 . 1.524(4) ?
C1 C2 . 1.536(4) ?
C1 C3 . 1.539(4) ?
C2 C7 . 1.530(5) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C5 . 1.514(4) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C9 . 1.536(4) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C10 . 1.521(5) ?
C5 C6 . 1.528(6) ?
C6 C7 . 1.516(6) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.537(6) ?
C7 H7 . 0.9800 ?
C8 C9 . 1.521(5) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.518(5) ?
C9 H9A . 0.9800 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C12 C22 . 1.527(4) ?
C12 C14 . 1.536(4) ?
C12 C13 . 1.537(4) ?
C12 C15 . 1.543(4) ?
C13 C16 . 1.527(4) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C18 . 1.529(4) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C20 . 1.538(4) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.508(5) ?
C16 C21 . 1.519(5) ?
C17 C18 . 1.516(5) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C19 . 1.535(5) ?
C18 H18A . 0.9800 ?
C19 C20 . 1.522(5) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.505(5) ?
C20 H20 . 0.9800 ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C23 C33 . 1.527(4) ?
C23 C26 . 1.532(4) ?
C23 C25 . 1.533(4) ?
C23 C24 . 1.539(4) ?
C24 C29 . 1.531(5) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C31 . 1.543(5) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 C27 . 1.525(4) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.511(5) ?
C27 C32 . 1.530(5) ?
C28 C29 . 1.510(6) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C30 . 1.523(6) ?
C29 H29 . 0.9800 ?
C30 C31 . 1.511(6) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 C32 . 1.532(5) ?
C31 H31 . 0.9800 ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
C34 C44 . 1.532(4) ?
C34 C36 . 1.536(4) ?
C34 C37 . 1.539(4) ?
C34 C35 . 1.539(4) ?
C35 C40 . 1.531(4) ?
C35 H35A . 0.9700 ?
C35 H35B . 0.9700 ?
C36 C38 . 1.520(4) ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C37 C42 . 1.535(4) ?
C37 H37A . 0.9700 ?
C37 H37B . 0.9700 ?
C38 C39 . 1.522(4) ?
C38 C43 . 1.528(4) ?
C39 C40 . 1.521(5) ?
C39 H39A . 0.9700 ?
C39 H39B . 0.9700 ?
C40 C41 . 1.530(5) ?
C40 H40 . 0.9800 ?
C41 C42 . 1.537(5) ?
C41 H41A . 0.9700 ?
C41 H41B . 0.9700 ?
C42 C43 . 1.532(5) ?
C42 H42 . 0.9800 ?
C43 H43A . 0.9700 ?
C43 H43B . 0.9700 ?
C45 C49 . 1.391(4) ?
C45 C46 . 1.395(4) ?
C45 C61 2_535 1.484(4) ?
C46 C47 . 1.373(4) ?
C46 H46 . 0.9300 ?
C47 H47 . 0.9300 ?
C48 C49 . 1.369(4) ?
C48 H48 . 0.9300 ?
C49 H49 . 0.9300 ?
C50 C54 . 1.380(4) ?
C50 C51 . 1.382(5) ?
C50 C56 2_645 1.484(4) ?
C51 C52 . 1.362(5) ?
C51 H51 . 0.9300 ?
C52 H52 . 0.9300 ?
C53 C54 . 1.377(4) ?
C53 H53 . 0.9300 ?
C54 H54 . 0.9300 ?
O2W H2WA . 0.8499 ?
O2W H2WB . 0.8500 ?
O3W H3WA . 0.8501 ?
O3W H3WB . 0.8500 ?
O4W H4WA . 0.8444 ?
O4W H4WB . 0.8213 ?
O5W H5WA . 0.8500 ?
O5W H5WB . 0.8494 ?
O6W H6WA . 0.8499 ?
O6W H6WB . 0.8502 ?
O7W H7WA . 0.8500 ?
O7W H7WB . 0.8500 ?
O8W H8WA . 0.8293 ?
O8W H8WB . 0.8540 ?
C62 C63 . 1.376(4) ?
C62 C61 . 1.389(4) ?
C62 H62 . 0.9300 ?
C65 C61 . 1.373(4) ?
C65 C64 . 1.380(4) ?
C65 H65 . 0.9300 ?
N4 C63 . 1.334(4) ?
N4 C64 . 1.338(4) ?
C63 H63 . 0.9300 ?
C64 H64 . 0.9300 ?
C61 C45 2_534 1.484(4) ?
C56 C57 . 1.390(4) ?
C56 C60 . 1.394(4) ?
C56 C50 2_444 1.484(4) ?
C57 C58 . 1.374(4) ?
C57 H57 . 0.9300 ?
C58 N3 . 1.343(4) ?
C58 H58 . 0.9300 ?
C59 N3 . 1.323(4) ?
C59 C60 . 1.381(4) ?
C59 H59 . 0.9300 ?
C60 H60 . 0.9300 ?
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 H1WA O1 . 0.85 1.78 2.623(3) 168
O1W H1WA O2 . 0.85 2.56 2.968(3) 111
O1W H1WB O10 . 0.95 1.69 2.623(3) 164
O3W H3WA O5W . 0.85 2.01 2.844(5) 166
O3W H3WB O8W . 0.85 2.12 2.973(5) 179
O12 H12A O4W . 0.82 2.03 2.836(4) 170
O6W H6WA O2W . 0.85 2.08 2.865(8) 154
O6 H6C O8W . 0.82 2.10 2.923(4) 180
O6W H6WB O7W . 0.85 2.08 2.920(7) 167
O7W H7WB O5 . 0.85 2.07 2.794(3) 143
O7W H7WA O11 . 0.85 2.12 2.908(3) 155
O3 H3C O6 1_454 0.82 2.07 2.884(4) 176
O9 H9B O7W 1_655 0.82 2.04 2.864(4) 178
O2W H2WA O3 2_545 0.85 2.03 2.881(6) 179
O4W H4WA O8 1_455 0.84 2.10 2.943(3) 176
O4W H4WB O1 1_455 0.82 2.09 2.843(4) 152
O5W H5WA O12 2_635 0.85 2.00 2.849(4) 180
O5W H5WB O9 2_535 0.85 2.11 2.927(4) 163
O8W H8WA O1 1_656 0.83 2.08 2.882(4) 163
O8W H8WB O10 1_656 0.85 2.01 2.857(4) 173
O2W H2WA O3 2_545 0.85 2.03 2.881(6) 179
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O7 Co1 O1W Co2 . . . . -35.35(10) ?
O11 Co1 O1W Co2 . . . . 141.90(10) ?
O5 Co1 O1W Co2 . . . . 52.97(10) ?
N4 Co1 O1W Co2 . . . . -126.47(10) ?
O4 Co2 O1W Co1 . . . . -38.24(10) ?
O2 Co2 O1W Co1 . . . . 144.93(10) ?
O8 Co2 O1W Co1 . . . . 54.52(10) ?
N3 Co2 O1W Co1 . . . . -128.39(10) ?
O8 Co2 O2 C11 . . . . 92.3(3) ?
N2 Co2 O2 C11 . . . . -178.5(3) ?
O1W Co2 O2 C11 . . . . 3.0(3) ?
N3 Co2 O2 C11 . . . . -84.9(3) ?
O8 Co2 O4 C22 . . . . -84.9(3) ?
N2 Co2 O4 C22 . . . . -174.1(3) ?
O1W Co2 O4 C22 . . . . 4.6(3) ?
N3 Co2 O4 C22 . . . . 92.4(3) ?
O7 Co1 O5 C22 . . . . 41.3(2) ?
O11 Co1 O5 C22 . . . . -142.5(2) ?
N1 Co1 O5 C22 . . . . 129.8(2) ?
O1W Co1 O5 C22 . . . . -53.6(2) ?
O5 Co1 O7 C33 . . . . -96.2(3) ?
N1 Co1 O7 C33 . . . . 177.5(3) ?
O1W Co1 O7 C33 . . . . -4.6(3) ?
N4 Co1 O7 C33 . . . . 84.3(3) ?
O4 Co2 O8 C33 . . . . 32.3(2) ?
O2 Co2 O8 C33 . . . . -149.9(2) ?
N2 Co2 O8 C33 . . . . 122.3(2) ?
O1W Co2 O8 C33 . . . . -61.4(2) ?
O5 Co1 O11 C44 . . . . 101.9(3) ?
N1 Co1 O11 C44 . . . . -171.9(3) ?
O1W Co1 O11 C44 . . . . 10.0(3) ?
N4 Co1 O11 C44 . . . . -78.7(3) ?
O7 Co1 N1 C47 . . . . -146.9(2) ?
O11 Co1 N1 C47 . . . . 35.7(2) ?
O5 Co1 N1 C47 . . . . 124.9(2) ?
N4 Co1 N1 C47 . . . . -55.7(2) ?
O7 Co1 N1 C48 . . . . 44.2(2) ?
O11 Co1 N1 C48 . . . . -133.2(2) ?
O5 Co1 N1 C48 . . . . -44.1(2) ?
N4 Co1 N1 C48 . . . . 135.3(2) ?
O4 Co2 N2 C52 . . . . 151.4(3) ?
O2 Co2 N2 C52 . . . . -31.8(3) ?
O8 Co2 N2 C52 . . . . 58.6(3) ?
N3 Co2 N2 C52 . . . . -118.3(3) ?
O4 Co2 N2 C53 . . . . -21.5(2) ?
O2 Co2 N2 C53 . . . . 155.3(2) ?
O8 Co2 N2 C53 . . . . -114.3(2) ?
N3 Co2 N2 C53 . . . . 68.8(2) ?
C11 C1 C2 C7 . . . . 176.0(3) ?
C4 C1 C2 C7 . . . . -59.7(4) ?
C3 C1 C2 C7 . . . . 58.5(4) ?
C11 C1 C3 C5 . . . . -179.6(2) ?
C4 C1 C3 C5 . . . . 60.1(3) ?
C2 C1 C3 C5 . . . . -58.6(3) ?
C11 C1 C4 C9 . . . . -175.5(3) ?
C2 C1 C4 C9 . . . . 60.1(3) ?
C3 C1 C4 C9 . . . . -58.5(3) ?
C1 C3 C5 O3 . . . . -178.0(3) ?
C1 C3 C5 C10 . . . . -60.6(4) ?
C1 C3 C5 C6 . . . . 59.1(4) ?
O3 C5 C6 C7 . . . . 178.0(3) ?
C3 C5 C6 C7 . . . . -59.9(4) ?
C10 C5 C6 C7 . . . . 59.8(4) ?
C5 C6 C7 C2 . . . . 60.6(4) ?
C5 C6 C7 C8 . . . . -59.4(4) ?
C1 C2 C7 C6 . . . . -60.3(4) ?
C1 C2 C7 C8 . . . . 60.1(4) ?
C6 C7 C8 C9 . . . . 59.5(4) ?
C2 C7 C8 C9 . . . . -60.9(4) ?
C7 C8 C9 C10 . . . . -59.9(4) ?
C7 C8 C9 C4 . . . . 61.0(4) ?
C1 C4 C9 C10 . . . . 59.5(3) ?
C1 C4 C9 C8 . . . . -61.1(4) ?
C8 C9 C10 C5 . . . . 60.6(4) ?
C4 C9 C10 C5 . . . . -59.4(4) ?
O3 C5 C10 C9 . . . . 179.0(3) ?
C3 C5 C10 C9 . . . . 59.7(4) ?
C6 C5 C10 C9 . . . . -60.1(4) ?
Co2 O2 C11 O1 . . . . -22.4(5) ?
Co2 O2 C11 C1 . . . . 155.8(2) ?
C4 C1 C11 O2 . . . . 12.5(4) ?
C2 C1 C11 O2 . . . . 135.3(3) ?
C3 C1 C11 O2 . . . . -105.6(3) ?
C4 C1 C11 O1 . . . . -169.2(3) ?
C2 C1 C11 O1 . . . . -46.4(4) ?
C3 C1 C11 O1 . . . . 72.6(3) ?
C22 C12 C13 C16 . . . . 175.4(2) ?
C14 C12 C13 C16 . . . . 58.1(3) ?
C15 C12 C13 C16 . . . . -59.4(3) ?
C22 C12 C14 C18 . . . . -176.9(3) ?
C13 C12 C14 C18 . . . . -57.9(3) ?
C15 C12 C14 C18 . . . . 59.6(3) ?
C22 C12 C15 C20 . . . . -178.6(3) ?
C14 C12 C15 C20 . . . . -59.2(3) ?
C13 C12 C15 C20 . . . . 58.3(3) ?
C12 C13 C16 O6 . . . . -177.2(3) ?
C12 C13 C16 C17 . . . . -59.9(3) ?
C12 C13 C16 C21 . . . . 60.4(4) ?
O6 C16 C17 C18 . . . . 178.9(3) ?
C21 C16 C17 C18 . . . . -59.4(4) ?
C13 C16 C17 C18 . . . . 60.3(4) ?
C16 C17 C18 C14 . . . . -60.1(4) ?
C16 C17 C18 C19 . . . . 59.2(4) ?
C12 C14 C18 C17 . . . . 59.4(4) ?
C12 C14 C18 C19 . . . . -60.8(4) ?
C17 C18 C19 C20 . . . . -58.4(4) ?
C14 C18 C19 C20 . . . . 61.5(4) ?
C18 C19 C20 C21 . . . . 58.8(4) ?
C18 C19 C20 C15 . . . . -62.2(4) ?
C12 C15 C20 C21 . . . . -60.0(4) ?
C12 C15 C20 C19 . . . . 61.3(4) ?
C19 C20 C21 C16 . . . . -59.5(4) ?
C15 C20 C21 C16 . . . . 61.0(4) ?
O6 C16 C21 C20 . . . . 178.4(3) ?
C17 C16 C21 C20 . . . . 59.4(4) ?
C13 C16 C21 C20 . . . . -60.7(4) ?
Co1 O5 C22 O4 . . . . 26.9(4) ?
Co1 O5 C22 C12 . . . . -153.9(2) ?
Co2 O4 C22 O5 . . . . 4.4(5) ?
Co2 O4 C22 C12 . . . . -174.7(2) ?
C14 C12 C22 O5 . . . . -112.9(3) ?
C13 C12 C22 O5 . . . . 129.1(3) ?
C15 C12 C22 O5 . . . . 7.1(4) ?
C14 C12 C22 O4 . . . . 66.3(3) ?
C13 C12 C22 O4 . . . . -51.6(3) ?
C15 C12 C22 O4 . . . . -173.7(3) ?
C33 C23 C24 C29 . . . . 178.0(3) ?
C26 C23 C24 C29 . . . . 58.7(4) ?
C25 C23 C24 C29 . . . . -59.8(4) ?
C33 C23 C25 C31 . . . . -179.5(3) ?
C26 C23 C25 C31 . . . . -59.5(3) ?
C24 C23 C25 C31 . . . . 58.5(4) ?
C33 C23 C26 C27 . . . . -179.6(2) ?
C25 C23 C26 C27 . . . . 59.3(3) ?
C24 C23 C26 C27 . . . . -59.4(3) ?
C23 C26 C27 O9 . . . . 178.5(2) ?
C23 C26 C27 C28 . . . . 60.0(3) ?
C23 C26 C27 C32 . . . . -59.8(4) ?
O9 C27 C28 C29 . . . . -179.7(3) ?
C26 C27 C28 C29 . . . . -59.4(4) ?
C32 C27 C28 C29 . . . . 60.2(4) ?
C27 C28 C29 C30 . . . . -60.4(4) ?
C27 C28 C29 C24 . . . . 60.0(4) ?
C23 C24 C29 C28 . . . . -60.0(4) ?
C23 C24 C29 C30 . . . . 60.9(4) ?
C28 C29 C30 C31 . . . . 59.7(4) ?
C24 C29 C30 C31 . . . . -61.3(4) ?
C29 C30 C31 C32 . . . . -59.5(4) ?
C29 C30 C31 C25 . . . . 60.9(4) ?
C23 C25 C31 C30 . . . . -59.7(4) ?
C23 C25 C31 C32 . . . . 61.4(4) ?
O9 C27 C32 C31 . . . . -177.7(3) ?
C28 C27 C32 C31 . . . . -59.3(4) ?
C26 C27 C32 C31 . . . . 60.4(4) ?
C30 C31 C32 C27 . . . . 59.6(4) ?
C25 C31 C32 C27 . . . . -61.6(4) ?
Co1 O7 C33 O8 . . . . 10.3(5) ?
Co1 O7 C33 C23 . . . . -166.5(2) ?
Co2 O8 C33 O7 . . . . 32.6(4) ?
Co2 O8 C33 C23 . . . . -150.6(2) ?
C26 C23 C33 O7 . . . . 107.6(3) ?
C25 C23 C33 O7 . . . . -132.5(3) ?
C24 C23 C33 O7 . . . . -11.2(4) ?
C26 C23 C33 O8 . . . . -69.4(3) ?
C25 C23 C33 O8 . . . . 50.5(4) ?
C24 C23 C33 O8 . . . . 171.8(3) ?
C44 C34 C35 C40 . . . . 178.7(2) ?
C36 C34 C35 C40 . . . . 58.4(3) ?
C37 C34 C35 C40 . . . . -59.9(3) ?
C44 C34 C36 C38 . . . . -176.4(2) ?
C37 C34 C36 C38 . . . . 59.6(3) ?
C35 C34 C36 C38 . . . . -59.1(3) ?
C44 C34 C37 C42 . . . . 177.1(2) ?
C36 C34 C37 C42 . . . . -59.2(3) ?
C35 C34 C37 C42 . . . . 59.1(3) ?
C34 C36 C38 O12 . . . . 177.9(2) ?
C34 C36 C38 C39 . . . . 60.0(3) ?
C34 C36 C38 C43 . . . . -59.6(3) ?
O12 C38 C39 C40 . . . . -179.3(2) ?
C36 C38 C39 C40 . . . . -60.2(3) ?
C43 C38 C39 C40 . . . . 59.5(3) ?
C38 C39 C40 C41 . . . . -59.7(3) ?
C38 C39 C40 C35 . . . . 60.7(3) ?
C34 C35 C40 C39 . . . . -60.0(3) ?
C34 C35 C40 C41 . . . . 61.0(3) ?
C39 C40 C41 C42 . . . . 59.9(3) ?
C35 C40 C41 C42 . . . . -60.8(4) ?
C34 C37 C42 C43 . . . . 59.9(3) ?
C34 C37 C42 C41 . . . . -59.5(3) ?
C40 C41 C42 C43 . . . . -59.8(4) ?
C40 C41 C42 C37 . . . . 60.2(3) ?
O12 C38 C43 C42 . . . . -179.4(2) ?
C36 C38 C43 C42 . . . . 59.0(3) ?
C39 C38 C43 C42 . . . . -60.4(3) ?
C37 C42 C43 C38 . . . . -59.5(3) ?
C41 C42 C43 C38 . . . . 60.5(3) ?
Co1 O11 C44 O10 . . . . -16.1(4) ?
Co1 O11 C44 C34 . . . . 160.18(19) ?
C36 C34 C44 O10 . . . . -143.6(3) ?
C37 C34 C44 O10 . . . . -21.6(4) ?
C35 C34 C44 O10 . . . . 97.9(3) ?
C36 C34 C44 O11 . . . . 40.0(3) ?
C37 C34 C44 O11 . . . . 162.0(3) ?
C35 C34 C44 O11 . . . . -78.4(3) ?
C49 C45 C46 C47 . . . . -2.3(4) ?
C61 C45 C46 C47 2_535 . . . 177.5(3) ?
C48 N1 C47 C46 . . . . 2.1(5) ?
Co1 N1 C47 C46 . . . . -167.1(2) ?
C45 C46 C47 N1 . . . . 0.5(5) ?
C47 N1 C48 C49 . . . . -3.0(4) ?
Co1 N1 C48 C49 . . . . 166.6(2) ?
N1 C48 C49 C45 . . . . 1.2(5) ?
C46 C45 C49 C48 . . . . 1.5(4) ?
C61 C45 C49 C48 2_535 . . . -178.3(3) ?
C54 C50 C51 C52 . . . . -3.7(6) ?
C56 C50 C51 C52 2_645 . . . 176.5(3) ?
C53 N2 C52 C51 . . . . 0.5(6) ?
Co2 N2 C52 C51 . . . . -172.7(3) ?
C50 C51 C52 N2 . . . . 2.0(7) ?
C52 N2 C53 C54 . . . . -1.0(5) ?
Co2 N2 C53 C54 . . . . 172.4(3) ?
N2 C53 C54 C50 . . . . -1.0(5) ?
C51 C50 C54 C53 . . . . 3.2(5) ?
C56 C50 C54 C53 2_645 . . . -177.0(3) ?
O7 Co1 N4 C63 . . . . 31.1(2) ?
O11 Co1 N4 C63 . . . . -145.0(2) ?
N1 Co1 N4 C63 . . . . -57.3(2) ?
O1W Co1 N4 C63 . . . . 126.1(2) ?
O7 Co1 N4 C64 . . . . -143.1(2) ?
O11 Co1 N4 C64 . . . . 40.8(2) ?
N1 Co1 N4 C64 . . . . 128.5(2) ?
O1W Co1 N4 C64 . . . . -48.1(2) ?
C64 N4 C63 C62 . . . . 0.5(5) ?
Co1 N4 C63 C62 . . . . -174.1(3) ?
C61 C62 C63 N4 . . . . -0.9(5) ?
C63 N4 C64 C65 . . . . 0.2(5) ?
Co1 N4 C64 C65 . . . . 174.7(3) ?
C61 C65 C64 N4 . . . . -0.5(5) ?
C64 C65 C61 C62 . . . . 0.1(5) ?
C64 C65 C61 C45 . . . 2_534 -179.5(3) ?
C63 C62 C61 C65 . . . . 0.5(5) ?
C63 C62 C61 C45 . . . 2_534 -179.8(3) ?
C60 C56 C57 C58 . . . . 0.9(4) ?
C50 C56 C57 C58 2_444 . . . 179.6(3) ?
C56 C57 C58 N3 . . . . -0.2(5) ?
C60 C59 N3 C58 . . . . 2.5(5) ?
C60 C59 N3 Co2 . . . . -165.5(2) ?
C57 C58 N3 C59 . . . . -1.5(4) ?
C57 C58 N3 Co2 . . . . 166.8(2) ?
O4 Co2 N3 C59 . . . . -55.8(2) ?
O2 Co2 N3 C59 . . . . 126.5(2) ?
N2 Co2 N3 C59 . . . . -145.9(2) ?
O1W Co2 N3 C59 . . . . 37.9(2) ?
O4 Co2 N3 C58 . . . . 136.6(2) ?
O2 Co2 N3 C58 . . . . -41.1(2) ?
N2 Co2 N3 C58 . . . . 46.5(2) ?
O1W Co2 N3 C58 . . . . -129.7(2) ?
N3 C59 C60 C56 . . . . -1.8(5) ?
C57 C56 C60 C59 . . . . 0.0(4) ?
C50 C56 C60 C59 2_444 . . . -178.6(3) ?
