#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:31:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180398 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/67/7206763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7206763
loop_
_publ_author_name
'Cheng, Xiao-Ning'
'Zhang, Wei-Xiong'
'Chen, Xiao-Ming'
_publ_section_title
;
 Metal ion modulation of polycatenation networks constructed by mixed
 rigid and flexible bridging ligands
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6613
_journal_paper_doi               10.1039/c1ce05933e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'Co2(C14H8O5)2(C10H8N2)3(H2O)2 C10H8N2 (H2O)4'
_chemical_formula_sum            'C34 H30 Co N4 O8'
_chemical_formula_weight         681.55
_chemical_name_common            (Co2(oba)2(bpy)3(H2O)2).bpy.H2O
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.956(2)
_cell_length_b                   27.956(2)
_cell_length_c                   16.8396(13)
_cell_measurement_reflns_used    6331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.607
_cell_measurement_theta_min      2.498
_cell_volume                     13160.8(17)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    Diamond
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39962
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.8882
_exptl_absorpt_correction_T_min  0.8736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0608
_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)+(0.0762P)²+24.4079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                4175
_reflns_number_total             6474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05933e.txt
_cod_data_source_block           2
_cod_original_cell_volume        13160.9(17)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7206763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.640182(18) 0.897803(18) 0.00168(4) 0.0654(2) Uani 1 1 d . . .
N1 N 0.69022(11) 0.95492(11) 0.0187(2) 0.0683(9) Uani 1 1 d . A .
N2 N 0.8457(2) 1.1529(2) 0.0735(4) 0.134(2) Uani 1 1 d . . .
N3 N 0.58702(11) 0.84197(11) -0.0036(2) 0.0658(8) Uani 1 1 d . A .
C1 C 0.67815(16) 0.99981(16) 0.0038(4) 0.0953(16) Uani 1 1 d . . .
H1A H 0.6475 1.0058 -0.0151 0.114 Uiso 1 1 calc R A .
C2 C 0.70820(17) 1.03792(16) 0.0145(4) 0.0983(17) Uani 1 1 d . A .
H2A H 0.6975 1.0687 0.0034 0.118 Uiso 1 1 calc R . .
C3 C 0.75394(14) 1.03108(13) 0.0416(3) 0.0684(10) Uani 1 1 d . . .
C4 C 0.76659(15) 0.98474(14) 0.0584(3) 0.0792(13) Uani 1 1 d . A .
H4A H 0.7969 0.9778 0.0782 0.095 Uiso 1 1 calc R . .
C5 C 0.73389(15) 0.94853(14) 0.0456(3) 0.0797(13) Uani 1 1 d . . .
H5A H 0.7435 0.9174 0.0568 0.096 Uiso 1 1 calc R A .
C6 C 0.8132(2) 1.15097(19) 0.0176(5) 0.116(2) Uani 1 1 d . A .
H6A H 0.8102 1.1775 -0.0154 0.139 Uiso 1 1 calc R . .
C7 C 0.78297(19) 1.11259(16) 0.0039(4) 0.0950(15) Uani 1 1 d . . .
H7A H 0.7607 1.1135 -0.0372 0.114 Uiso 1 1 calc R A .
C8 C 0.78651(15) 1.07256(14) 0.0527(3) 0.0763(12) Uani 1 1 d . A .
C9 C 0.82056(18) 1.07398(18) 0.1107(4) 0.0987(16) Uani 1 1 d . . .
H9A H 0.8247 1.0483 0.1450 0.118 Uiso 1 1 calc R A .
C10 C 0.8491(2) 1.1148(3) 0.1175(5) 0.130(2) Uani 1 1 d . A .
H10A H 0.8725 1.1148 0.1569 0.156 Uiso 1 1 calc R . .
C11 C 0.54109(17) 0.85089(17) -0.0179(3) 0.0963(16) Uani 1 1 d . . .
H11A H 0.5321 0.8821 -0.0298 0.116 Uiso 1 1 calc R A .
C12 C 0.50627(16) 0.81620(17) -0.0160(3) 0.0978(17) Uani 1 1 d . A .
H12A H 0.4746 0.8243 -0.0260 0.117 Uiso 1 1 calc R . .
C13 C 0.51832(12) 0.76950(13) 0.0007(2) 0.0604(9) Uani 1 1 d . . .
C14 C 0.56531(14) 0.76110(15) 0.0175(3) 0.0851(14) Uani 1 1 d . A .
H14A H 0.5753 0.7305 0.0314 0.102 Uiso 1 1 calc R . .
C15 C 0.59786(14) 0.79789(15) 0.0141(3) 0.0858(15) Uani 1 1 d . . .
H15A H 0.6297 0.7909 0.0251 0.103 Uiso 1 1 calc R A .
O1 O 0.6690(3) 0.8814(3) -0.1038(6) 0.089(2) Uani 0.50 1 d PD A 1
O2 O 0.7031(3) 0.8431(4) -0.0112(5) 0.097(3) Uani 0.50 1 d PD A 1
O3 O 0.8699(4) 0.8966(3) -0.6294(7) 0.057(2) Uani 0.50 1 d P A 1
O4 O 0.81710(18) 0.84353(18) -0.6628(3) 0.0545(13) Uani 0.50 1 d P A 1
O5 O 0.8492(3) 0.8005(4) -0.2912(5) 0.115(3) Uani 0.50 1 d P A 1
C16 C 0.7031(5) 0.8524(6) -0.0828(7) 0.118(16) Uani 0.50 1 d PD A 1
C23 C 0.8461(5) 0.8616(5) -0.6065(6) 0.060(3) Uani 0.50 1 d PD A 1
C27 C 0.8437(4) 0.8044(5) -0.3747(4) 0.079(5) Uani 0.50 1 d PG A 1
C26 C 0.8172(4) 0.7848(4) -0.4365(6) 0.091(5) Uani 0.50 1 d PG A 1
H26A H 0.7983 0.7580 -0.4276 0.109 Uiso 0.50 1 calc PR A 1
C25 C 0.8191(4) 0.8053(3) -0.5117(4) 0.079(5) Uani 0.50 1 d PG A 1
H25A H 0.8014 0.7921 -0.5530 0.095 Uiso 0.50 1 calc PR A 1
C24 C 0.8473(5) 0.8454(3) -0.5250(5) 0.060(3) Uani 0.50 1 d PGD A 1
C29 C 0.8738(4) 0.8650(3) -0.4632(8) 0.084(4) Uani 0.50 1 d PG A 1
H29A H 0.8927 0.8918 -0.4722 0.100 Uiso 0.50 1 calc PR A 1
C28 C 0.8720(4) 0.8445(4) -0.3881(6) 0.091(5) Uani 0.50 1 d PG A 1
H28A H 0.8897 0.8577 -0.3467 0.109 Uiso 0.50 1 calc PR A 1
C20 C 0.8116(3) 0.8117(3) -0.2450(5) 0.083(3) Uani 0.50 1 d PG A 1
C19 C 0.8127(3) 0.7958(3) -0.1668(5) 0.097(4) Uani 0.50 1 d PG A 1
H19A H 0.8383 0.7774 -0.1490 0.116 Uiso 0.50 1 calc PR A 1
C18 C 0.7757(3) 0.8074(3) -0.1153(4) 0.087(4) Uani 0.50 1 d PG A 1
H18A H 0.7764 0.7967 -0.0630 0.105 Uiso 0.50 1 calc PR A 1
C17 C 0.7375(3) 0.8349(3) -0.1419(5) 0.067(3) Uani 0.50 1 d PGD A 1
C22 C 0.7363(3) 0.8508(3) -0.2201(6) 0.082(4) Uani 0.50 1 d PG A 1
H22A H 0.7108 0.8692 -0.2379 0.098 Uiso 0.50 1 calc PR A 1
C21 C 0.7734(3) 0.8392(3) -0.2716(4) 0.098(5) Uani 0.50 1 d PG A 1
H21A H 0.7726 0.8499 -0.3239 0.118 Uiso 0.50 1 calc PR A 1
O1W O 0.5904(3) 0.9431(3) -0.0173(8) 0.149(4) Uani 0.50 1 d PU A 1
H1WA H 0.5806 0.9402 -0.0649 0.179 Uiso 0.50 1 d PR A 1
H1WB H 0.5675 0.9380 0.0148 0.179 Uiso 0.50 1 d PR A 1
O3W O 0.7384(3) 0.8023(3) 0.1347(7) 0.142(4) Uani 0.50 1 d P B 1
H3WA H 0.7238 0.7850 0.1012 0.171 Uiso 0.50 1 d PR B 1
H3WB H 0.7267 0.8088 0.1800 0.171 Uiso 0.50 1 d PR B 1
O5W O 0.9579(6) 0.9406(7) -0.5784(9) 0.119(6) Uani 0.25 1 d P C 1
H5WA H 0.9812 0.9539 -0.6023 0.143 Uiso 0.25 1 d PR C 1
H5WB H 0.9742 0.9219 -0.5493 0.143 Uiso 0.25 1 d PR C 1
O1' O 0.6853(4) 0.8632(4) -0.0756(4) 0.060(2) Uani 0.50 1 d P A 2
O2' O 0.7230(3) 0.8164(3) 0.0058(5) 0.083(2) Uani 0.50 1 d P A 2
O3' O 0.9208(6) 0.9162(4) -0.5476(7) 0.186(5) Uani 0.50 1 d PD A 2
O4' O 0.8541(9) 0.8806(8) -0.6277(11) 0.228(15) Uani 0.50 1 d P A 2
O5' O 0.8276(3) 0.7665(3) -0.3158(5) 0.108(3) Uani 0.50 1 d P A 2
C16' C 0.7159(6) 0.8331(5) -0.0605(8) 0.068(4) Uani 0.50 1 d PD A 2
C23' C 0.8831(5) 0.8889(5) -0.5643(9) 0.25(2) Uani 0.50 1 d PD A 2
C27' C 0.8290(6) 0.7941(4) -0.3896(10) 0.108(8) Uani 0.50 1 d PGD A 2
C26' C 0.8173(4) 0.7932(5) -0.4699(12) 0.129(8) Uani 0.50 1 d PG A 2
H26B H 0.7955 0.7709 -0.4889 0.154 Uiso 0.50 1 calc PR A 2
C25' C 0.8382(5) 0.8258(6) -0.5216(5) 0.083(5) Uani 0.50 1 d PG A 2
H25B H 0.8304 0.8253 -0.5753 0.099 Uiso 0.50 1 calc PR A 2
C24' C 0.8708(5) 0.8593(4) -0.4932(6) 0.062(3) Uani 0.50 1 d PGD A 2
C29' C 0.8825(3) 0.8601(3) -0.4130(8) 0.065(3) Uani 0.50 1 d PG A 2
H29B H 0.9043 0.8824 -0.3939 0.078 Uiso 0.50 1 calc PR A 2
C28' C 0.8616(5) 0.8275(4) -0.3612(4) 0.085(4) Uani 0.50 1 d PG A 2
H28B H 0.8694 0.8280 -0.3075 0.102 Uiso 0.50 1 calc PR A 2
C20' C 0.7993(3) 0.7853(3) -0.2561(4) 0.081(3) Uani 0.50 1 d PG A 2
C19' C 0.8083(3) 0.7667(3) -0.1811(5) 0.088(3) Uani 0.50 1 d PG A 2
H19B H 0.8317 0.7434 -0.1744 0.105 Uiso 0.50 1 calc PR A 2
C18' C 0.7825(3) 0.7831(3) -0.1160(4) 0.083(4) Uani 0.50 1 d PG A 2
H18B H 0.7885 0.7706 -0.0657 0.100 Uiso 0.50 1 calc PR A 2
C17' C 0.7475(3) 0.8179(3) -0.1260(5) 0.059(3) Uani 0.50 1 d PGD A 2
C22' C 0.7385(3) 0.8365(3) -0.2011(5) 0.076(4) Uani 0.50 1 d PG A 2
H22B H 0.7151 0.8599 -0.2077 0.092 Uiso 0.50 1 calc PR A 2
C21' C 0.7644(3) 0.8202(3) -0.2661(4) 0.086(4) Uani 0.50 1 d PG A 2
H21B H 0.7583 0.8326 -0.3164 0.103 Uiso 0.50 1 calc PR A 2
O1W' O 0.60694(17) 0.93312(17) -0.1028(3) 0.0613(13) Uani 0.50 1 d PU A 2
H1WC H 0.6225 0.9583 -0.1140 0.092 Uiso 0.50 1 d PR A 2
H1WD H 0.6075 0.9142 -0.1423 0.092 Uiso 0.50 1 d PR A 2
N4A N 0.8843(5) 0.8179(4) 0.0398(7) 0.092(3) Uani 0.50 1 d P D 1
C1A C 0.9256(7) 0.8359(7) 0.0442(9) 0.084(4) Uani 0.50 1 d P D 1
H1AA H 0.9271 0.8682 0.0567 0.101 Uiso 0.50 1 calc PR D 1
C2A C 0.9677(6) 0.8136(6) 0.0328(10) 0.074(4) Uani 0.50 1 d P D 1
H2AA H 0.9962 0.8305 0.0385 0.088 Uiso 0.50 1 calc PR D 1
C3A C 0.9688(6) 0.7653(8) 0.0126(10) 0.070(4) Uani 0.50 1 d P . 1
C4A C 0.9249(4) 0.7463(4) 0.0022(8) 0.073(3) Uani 0.50 1 d P D 1
H4AA H 0.9217 0.7149 -0.0154 0.088 Uiso 0.50 1 calc PR D 1
C5A C 0.8857(5) 0.7730(5) 0.0175(8) 0.087(4) Uani 0.50 1 d P D 1
H5AA H 0.8563 0.7578 0.0115 0.104 Uiso 0.50 1 calc PR D 1
N4B N 0.8975(5) 0.8049(5) 0.0005(11) 0.183(11) Uani 0.50 1 d PG E 2
C1B C 0.9383(7) 0.8298(4) 0.0235(12) 0.169(15) Uani 0.50 1 d PG E 2
H1BA H 0.9361 0.8618 0.0383 0.203 Uiso 0.50 1 calc PR E 2
C2B C 0.9824(5) 0.8069(6) 0.0244(12) 0.115(9) Uani 0.50 1 d PG E 2
H2BA H 1.0097 0.8235 0.0398 0.139 Uiso 0.50 1 calc PR E 2
C3B C 0.9858(4) 0.7591(6) 0.0024(10) 0.087(8) Uani 0.50 1 d PG . 2
C4B C 0.9450(5) 0.7342(3) -0.0206(9) 0.113(6) Uani 0.50 1 d PG . 2
H4BA H 0.9472 0.7022 -0.0354 0.135 Uiso 0.50 1 calc PR E 2
C5B C 0.9009(4) 0.7571(5) -0.0215(10) 0.127(7) Uani 0.50 1 d PG E 2
H5BA H 0.8736 0.7405 -0.0369 0.153 Uiso 0.50 1 calc PR E 2
O2W O 0.7277(2) 0.7963(2) -0.6711(3) 0.184(2) Uani 1 1 d . . .
H2WA H 0.7427 0.7745 -0.6463 0.220 Uiso 1 1 d R . .
H2WB H 0.7007 0.7833 -0.6624 0.220 Uiso 1 1 d R . .
O4W O 0.8053(5) 0.8005(7) 0.0890(9) 0.139(7) Uani 0.25 1 d P . .
H4W H 0.7792 0.7928 0.1114 0.166 Uiso 0.50 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1W Co1 O1 107.2(5) . .
O1W Co1 O4' 95.0(9) . 4_465
O1 Co1 O4' 157.7(9) . 4_465
O1W Co1 O1' 130.9(5) . .
O1 Co1 O1' 23.6(3) . .
O4' Co1 O1' 134.1(9) 4_465 .
O1W Co1 O3 112.6(4) . 4_465
O1 Co1 O3 140.1(4) . 4_465
O4' Co1 O3 17.6(8) 4_465 4_465
O1' Co1 O3 116.5(3) . 4_465
O1W Co1 N1 90.2(2) . .
O1 Co1 N1 91.5(2) . .
O4' Co1 N1 88.4(5) 4_465 .
O1' Co1 N1 91.9(3) . .
O3 Co1 N1 89.6(3) 4_465 .
O1W Co1 N3 88.3(2) . .
O1 Co1 N3 94.3(2) . .
O4' Co1 N3 86.1(5) 4_465 .
O1' Co1 N3 93.3(3) . .
O3 Co1 N3 85.8(3) 4_465 .
N1 Co1 N3 174.20(13) . .
O1W Co1 O4 51.3(4) . 4_465
O1 Co1 O4 158.5(3) . 4_465
O4' Co1 O4 43.7(8) 4_465 4_465
O1' Co1 O4 177.8(3) . 4_465
O3 Co1 O4 61.3(2) 4_465 4_465
N1 Co1 O4 88.10(16) . 4_465
N3 Co1 O4 86.61(16) . 4_465
O1W Co1 O1W' 42.9(4) . .
O1 Co1 O1W' 64.4(3) . .
O4' Co1 O1W' 137.9(8) 4_465 .
O1' Co1 O1W' 88.0(3) . .
O3 Co1 O1W' 155.3(3) 4_465 .
N1 Co1 O1W' 92.73(15) . .
N3 Co1 O1W' 90.03(15) . .
O4 Co1 O1W' 94.2(2) 4_465 .
O1W Co1 O2 165.0(5) . .
O1 Co1 O2 57.7(3) . .
O4' Co1 O2 100.0(9) 4_465 .
O1' Co1 O2 34.1(3) . .
O3 Co1 O2 82.4(3) 4_465 .
N1 Co1 O2 90.5(2) . .
N3 Co1 O2 92.4(2) . .
O4 Co1 O2 143.7(3) 4_465 .
O1W' Co1 O2 122.1(3) . .
C5 N1 C1 115.5(3) . .
C5 N1 Co1 123.4(3) . .
C1 N1 Co1 121.0(3) . .
C10 N2 C6 115.3(5) . .
C15 N3 C11 116.3(3) . .
C15 N3 Co1 121.0(3) . .
C11 N3 Co1 122.5(3) . .
N1 C1 C2 123.8(4) . .
C1 C2 C3 120.5(4) . .
C2 C3 C4 116.1(4) . .
C2 C3 C8 120.3(4) . .
C4 C3 C8 123.5(4) . .
C3 C4 C5 119.3(4) . .
N1 C5 C4 124.7(4) . .
N2 C6 C7 125.1(6) . .
C6 C7 C8 118.7(5) . .
C9 C8 C7 116.7(4) . .
C9 C8 C3 122.7(4) . .
C7 C8 C3 120.6(4) . .
C8 C9 C10 118.8(6) . .
N2 C10 C9 125.4(6) . .
N3 C11 C12 123.2(4) . .
C11 C12 C13 120.0(4) . .
C14 C13 C12 116.2(4) . .
C14 C13 C13 122.2(4) . 6_564
C12 C13 C13 121.6(4) . 6_564
C13 C14 C15 120.0(4) . .
N3 C15 C14 124.3(4) . .
C16 O1 Co1 101.4(8) . .
C16 O2 Co1 87.3(8) . .
C23 O3 Co1 95.9(6) . 3_654
C23 O4 O1W 144.1(6) . 3_654
C23 O4 Co1 88.3(5) . 3_654
O1W O4 Co1 56.6(3) 3_654 3_654
C20 O5 C27 118.1(8) . .
O2 C16 O1 113.4(11) . .
O2 C16 C17 126.3(11) . .
O1 C16 C17 120.3(10) . .
O3 C23 O4 113.5(8) . .
O3 C23 C24 121.8(9) . .
O4 C23 C24 124.5(10) . .
C26 C27 C28 120.0 . .
C26 C27 O5 140.3(10) . .
C28 C27 O5 99.3(10) . .
C27 C26 C25 120.0 . .
C26 C25 C24 120.0 . .
C29 C24 C25 120.0 . .
C29 C24 C23 126.9(9) . .
C25 C24 C23 113.1(9) . .
C24 C29 C28 120.0 . .
C29 C28 C27 120.0 . .
O5 C20 C19 117.1(7) . .
O5 C20 C21 122.9(6) . .
C19 C20 C21 120.0 . .
C18 C19 C20 120.0 . .
C17 C18 C19 120.0 . .
C18 C17 C22 120.0 . .
C18 C17 C16 117.9(8) . .
C22 C17 C16 121.4(8) . .
C21 C22 C17 120.0 . .
C22 C21 C20 120.0 . .
O4 O1W Co1 72.1(4) 4_465 .
C16' O1' Co1 128.3(7) . .
C23' O4' Co1 140.4(18) . 3_654
C20' O5' C27' 115.6(8) . .
O2' C16' O1' 124.2(11) . .
O2' C16' C17' 118.4(11) . .
O1' C16' C17' 117.3(10) . .
O3' C23' O4' 137.4(14) . .
O3' C23' C24' 109.3(14) . .
O4' C23' C24' 113.3(14) . .
C26' C27' C28' 120.0 . .
C26' C27' O5' 144.1(13) . .
C28' C27' O5' 94.6(14) . .
C25' C26' C27' 120.0 . .
C26' C25' C24' 120.0 . .
C25' C24' C29' 120.0 . .
C25' C24' C23' 104.3(15) . .
C29' C24' C23' 135.6(14) . .
C24' C29' C28' 120.0 . .
C29' C28' C27' 120.0 . .
O5' C20' C19' 114.5(6) . .
O5' C20' C21' 125.5(6) . .
C19' C20' C21' 120.0 . .
C20' C19' C18' 120.0 . .
C17' C18' C19' 120.0 . .
C18' C17' C22' 120.0 . .
C18' C17' C16' 122.1(7) . .
C22' C17' C16' 117.7(8) . .
C17' C22' C21' 120.0 . .
C22' C21' C20' 120.0 . .
C1A N4A C5A 111.9(13) . .
N4A C1A C2A 127.5(15) . .
C1A C2A C3A 120.1(14) . .
C4A C3A C2A 113.2(16) . .
C4A C3A C3A 130(2) . 6_664
C2A C3A C3A 116.5(17) . 6_664
C3A C4A C5A 119.7(12) . .
N4A C5A C4A 127.3(13) . .
C1B N4B C5B 120.0 . .
C2B C1B N4B 120.0 . .
C1B C2B C3B 120.0 . .
C3B C3B C4B 115(3) 6_664 .
C3B C3B C2B 125(3) 6_664 .
C4B C3B C2B 120.0 . .
C3B C3B C4B 39.4(11) 6_664 6_664
C4B C3B C4B 142.5(13) . 6_664
C2B C3B C4B 91.5(18) . 6_664
C3B C4B C5B 120.0 . .
C3B C4B C3B 25.5(12) . 6_664
C5B C4B C3B 145.5(12) . 6_664
C4B C5B N4B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1W 1.910(8) .
Co1 O1 2.004(9) .
Co1 O4' 2.049(18) 4_465
Co1 O1' 2.054(11) .
Co1 O3 2.071(11) 4_465
Co1 N1 2.142(3) .
Co1 N3 2.157(3) .
Co1 O4 2.177(5) 4_465
Co1 O1W' 2.221(5) .
Co1 O2 2.342(11) .
N1 C5 1.315(5) .
N1 C1 1.323(5) .
N2 C10 1.299(8) .
N2 C6 1.311(8) .
N3 C15 1.304(5) .
N3 C11 1.330(5) .
C1 C2 1.369(6) .
C2 C3 1.371(6) .
C3 C4 1.373(5) .
C3 C8 1.486(5) .
C4 C5 1.381(6) .
C6 C7 1.385(7) .
C7 C8 1.392(6) .
C8 C9 1.365(6) .
C9 C10 1.398(7) .
C11 C12 1.374(6) .
C12 C13 1.377(6) .
C13 C14 1.364(5) .
C13 C13 1.496(7) 6_564
C14 C15 1.374(6) .
O1 C16 1.302(9) .
O2 C16 1.234(9) .
O3 C23 1.247(17) .
O3 Co1 2.071(11) 3_654
O4 C23 1.345(15) .
O4 O1W 1.786(13) 3_654
O4 Co1 2.177(5) 3_654
O5 C20 1.344(9) .
O5 C27 1.419(10) .
C16 C17 1.466(9) .
C23 C24 1.445(9) .
C27 C26 1.3900 .
C27 C28 1.3900 .
C26 C25 1.3900 .
C25 C24 1.3900 .
C24 C29 1.3900 .
C29 C28 1.3900 .
C20 C19 1.3900 .
C20 C21 1.3900 .
C19 C18 1.3900 .
C18 C17 1.3900 .
C17 C22 1.3900 .
C22 C21 1.3900 .
O1W O4 1.786(13) 4_465
O3W O5W 1.502(19) 4_465
O5W O3W 1.502(19) 3_654
O1' C16' 1.23(2) .
O2' C16' 1.225(16) .
O3' C23' 1.332(10) .
O4' C23' 1.36(3) .
O4' Co1 2.049(18) 3_654
O5' C20' 1.383(10) .
O5' C27' 1.464(15) .
C16' C17' 1.475(9) .
C23' C24' 1.496(8) .
C27' C26' 1.3900 .
C27' C28' 1.3900 .
C26' C25' 1.3900 .
C25' C24' 1.3900 .
C24' C29' 1.3900 .
C29' C28' 1.3900 .
C20' C19' 1.3900 .
C20' C21' 1.3900 .
C19' C18' 1.3900 .
C18' C17' 1.3900 .
C17' C22' 1.3900 .
C22' C21' 1.3900 .
N4A C1A 1.260(18) .
N4A C5A 1.311(17) .
C1A C2A 1.35(2) .
C2A C3A 1.39(2) .
C3A C4A 1.35(2) .
C3A C3A 1.94(4) 6_664
C4A C5A 1.353(18) .
N4B C1B 1.3900 .
N4B C5B 1.3900 .
C1B C2B 1.3900 .
C2B C3B 1.3900 .
C3B C3B 0.94(2) 6_664
C3B C4B 1.3900 .
C3B C4B 1.98(2) 6_664
C4B C5B 1.3900 .
C4B C3B 1.98(3) 6_664
