#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/09/2230991.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_2230991
loop_
_publ_author_name
'Yin, Hailiang'
'Yin, Fengjuan'
'Lu, Yukun'
_publ_section_title
;
 Poly[[aqua(μ₇-biphenyl-3,3',4,4'-tetracarboxylato)(1,10-phenanthroline)dicobalt(II)]
 monohydrate]
;
_journal_coeditor_code           BG2411
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1118
_journal_paper_doi               10.1107/S1600536811028224
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co2 (C16 H6 O8) (C12 H8 N2) (H2 O)2], H2 O'
_chemical_formula_moiety         'C28 H18 Co2 N2 O10, H2 O'
_chemical_formula_sum            'C28 H20 Co2 N2 O11'
_chemical_formula_weight         678.32
_chemical_name_systematic
;
Poly[[aqua(μ₇-biphenyl-3,3',4,4'-tetracarboxylato)(1,10-
phenanthroline)dicobalt(II)] monohydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.567(4)
_cell_angle_beta                 102.608(4)
_cell_angle_gamma                95.653(4)
_cell_formula_units_Z            2
_cell_length_a                   9.793(3)
_cell_length_b                   10.885(3)
_cell_length_c                   12.453(3)
_cell_measurement_reflns_used    1160
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.261
_cell_measurement_theta_min      2.342
_cell_volume                     1273.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6716
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  0.8100
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0524
_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)+(0.0467P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                3194
_reflns_number_total             4641
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2411.cif
_cod_data_source_block           I
_cod_original_cell_volume        1273.1(6)
_cod_database_code               2230991
_cod_database_fobs_code          2230991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 -0.1205(5) 0.5902(4) 0.6684(4) 0.0227(11) Uani d . 1 1
C C2 -0.0391(5) 0.6133(4) 0.7872(3) 0.0209(10) Uani d . 1 1
C C3 -0.0950(5) 0.6775(4) 0.8670(4) 0.0284(12) Uani d . 1 1
H H3 -0.1796 0.7094 0.8450 0.034 Uiso calc R 1 1
C C4 -0.0286(5) 0.6957(4) 0.9786(4) 0.0298(12) Uani d . 1 1
H H4 -0.0699 0.7388 1.0300 0.036 Uiso calc R 1 1
C C5 0.0979(5) 0.6512(4) 1.0160(3) 0.0189(10) Uani d . 1 1
C C6 0.1527(5) 0.5852(4) 0.9355(3) 0.0234(11) Uani d . 1 1
H H6 0.2372 0.5535 0.9583 0.028 Uiso calc R 1 1
C C7 0.0872(5) 0.5642(4) 0.8227(3) 0.0191(10) Uani d . 1 1
C C8 0.1543(5) 0.4826(5) 0.7467(3) 0.0224(11) Uani d . 1 1
C C9 0.1711(4) 0.6716(4) 1.1364(3) 0.0194(10) Uani d . 1 1
C C10 0.1249(5) 0.7513(4) 1.2133(4) 0.0297(12) Uani d . 1 1
H H10 0.0491 0.7939 1.1891 0.036 Uiso calc R 1 1
C C11 0.1904(5) 0.7684(5) 1.3263(4) 0.0317(12) Uani d . 1 1
H H11 0.1585 0.8230 1.3765 0.038 Uiso calc R 1 1
C C12 0.3014(5) 0.7054(4) 1.3644(4) 0.0231(11) Uani d . 1 1
C C13 0.3634(5) 0.7284(5) 1.4884(4) 0.0248(11) Uani d . 1 1
C C14 0.3493(5) 0.6257(4) 1.2883(3) 0.0209(10) Uani d . 1 1
C C15 0.4728(5) 0.5573(4) 1.3218(4) 0.0230(11) Uani d . 1 1
C C16 0.2826(5) 0.6097(4) 1.1761(3) 0.0225(10) Uani d . 1 1
H H16 0.3144 0.5550 1.1260 0.027 Uiso calc R 1 1
C C17 0.5542(5) 0.7004(5) 0.9733(4) 0.0369(13) Uani d . 1 1
H H17 0.6056 0.6388 0.9503 0.044 Uiso calc R 1 1
C C18 0.5861(6) 0.7519(5) 1.0863(4) 0.0459(15) Uani d . 1 1
H H18 0.6582 0.7257 1.1365 0.055 Uiso calc R 1 1
C C19 0.5106(6) 0.8406(5) 1.1219(4) 0.0446(15) Uani d . 1 1
H H19 0.5308 0.8756 1.1968 0.054 Uiso calc R 1 1
C C20 0.4023(6) 0.8790(5) 1.0452(4) 0.0343(13) Uani d . 1 1
C C21 0.3795(5) 0.8238(4) 0.9332(4) 0.0272(11) Uani d . 1 1
C C22 0.2701(5) 0.8587(4) 0.8500(4) 0.0267(11) Uani d . 1 1
C C23 0.1811(6) 0.9417(5) 0.8828(4) 0.0380(13) Uani d . 1 1
C C24 0.2065(6) 0.9964(5) 0.9968(5) 0.0476(15) Uani d . 1 1
H H24 0.1481 1.0524 1.0184 0.057 Uiso calc R 1 1
C C25 0.3128(7) 0.9689(5) 1.0736(5) 0.0475(15) Uani d . 1 1
H H25 0.3290 1.0088 1.1469 0.057 Uiso calc R 1 1
C C26 0.0685(7) 0.9626(5) 0.7995(5) 0.0550(17) Uani d . 1 1
H H26 0.0046 1.0151 0.8173 0.066 Uiso calc R 1 1
C C27 0.0522(6) 0.9065(6) 0.6930(5) 0.0533(17) Uani d . 1 1
H H27 -0.0217 0.9215 0.6373 0.064 Uiso calc R 1 1
C C28 0.1466(6) 0.8265(5) 0.6673(4) 0.0381(13) Uani d . 1 1
H H28 0.1328 0.7869 0.5941 0.046 Uiso calc R 1 1
Co Co1 0.39769(6) 0.67515(6) 0.72127(5) 0.02274(18) Uani d . 1 1
Co Co2 0.24578(6) 0.44660(6) 0.52994(5) 0.02263(18) Uani d . 1 1
N N1 0.2553(4) 0.8043(4) 0.7428(3) 0.0277(9) Uani d . 1 1
N N2 0.4548(4) 0.7350(4) 0.8980(3) 0.0273(9) Uani d . 1 1
O O1 -0.0796(3) 0.5208(3) 0.5955(2) 0.0285(8) Uani d . 1 1
O O2 -0.2316(3) 0.6395(3) 0.6414(2) 0.0304(8) Uani d . 1 1
O O3 0.1484(4) 0.3712(3) 0.7556(3) 0.0385(9) Uani d . 1 1
O O4 0.2165(3) 0.5344(3) 0.6805(2) 0.0229(7) Uani d . 1 1
O O5 0.4838(3) 0.4631(3) 1.2562(2) 0.0284(8) Uani d . 1 1
O O6 0.5598(3) 0.6015(3) 1.4135(2) 0.0264(8) Uani d . 1 1
O O7 0.4224(4) 0.8357(3) 1.5296(2) 0.0352(9) Uani d . 1 1
O O8 0.3428(3) 0.6420(3) 1.5449(2) 0.0217(7) Uani d . 1 1
O O9 0.1558(4) 0.2681(3) 0.5513(2) 0.0376(9) Uani d . 1 1
H H9A 0.1290 0.2480 0.6078 0.045 Uiso d R 1 1
H H9B 0.1354 0.2042 0.5007 0.045 Uiso d R 1 1
O O10 0.5871(3) 0.7894(3) 0.7169(2) 0.0306(8) Uani d . 1 1
H H10A 0.6525 0.7612 0.6901 0.037 Uiso d R 1 1
H H10B 0.5721 0.8574 0.6925 0.037 Uiso d R 1 1
O O11 0.3441(5) 0.0884(4) 0.5642(4) 0.0968(19) Uani d . 1 1
H H11A 0.3480 0.0115 0.5697 0.116 Uiso d R 1 1
H H11B 0.4080 0.1111 0.5312 0.116 Uiso d R 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 C1 O1 . . 119.9(4)
O2 C1 C2 . . 119.5(4)
O1 C1 C2 . . 120.6(4)
O2 C1 Co2 . 2_566 62.1(2)
O1 C1 Co2 . 2_566 57.8(2)
C2 C1 Co2 . 2_566 177.7(3)
C3 C2 C7 . . 118.1(4)
C3 C2 C1 . . 119.1(4)
C7 C2 C1 . . 122.6(4)
C4 C3 C2 . . 121.7(4)
C4 C3 H3 . . 119.1
C2 C3 H3 . . 119.1
C3 C4 C5 . . 121.6(4)
C3 C4 H4 . . 119.2
C5 C4 H4 . . 119.2
C4 C5 C6 . . 116.5(4)
C4 C5 C9 . . 121.9(4)
C6 C5 C9 . . 121.6(4)
C5 C6 C7 . . 123.2(4)
C5 C6 H6 . . 118.4
C7 C6 H6 . . 118.4
C6 C7 C2 . . 118.9(4)
C6 C7 C8 . . 116.8(4)
C2 C7 C8 . . 124.2(4)
O3 C8 O4 . . 124.7(4)
O3 C8 C7 . . 117.0(4)
O4 C8 C7 . . 118.2(4)
C16 C9 C10 . . 117.5(4)
C16 C9 C5 . . 121.9(4)
C10 C9 C5 . . 120.6(4)
C9 C10 C11 . . 121.0(4)
C9 C10 H10 . . 119.5
C11 C10 H10 . . 119.5
C12 C11 C10 . . 120.7(4)
C12 C11 H11 . . 119.7
C10 C11 H11 . . 119.7
C11 C12 C14 . . 119.0(4)
C11 C12 C13 . . 116.7(4)
C14 C12 C13 . . 124.3(4)
O7 C13 O8 . . 124.2(4)
O7 C13 C12 . . 116.5(4)
O8 C13 C12 . . 119.0(4)
C16 C14 C12 . . 119.4(4)
C16 C14 C15 . . 117.9(4)
C12 C14 C15 . . 122.6(4)
O5 C15 O6 . . 125.4(4)
O5 C15 C14 . . 117.5(4)
O6 C15 C14 . . 117.0(4)
C9 C16 C14 . . 122.4(4)
C9 C16 H16 . . 118.8
C14 C16 H16 . . 118.8
N2 C17 C18 . . 123.2(5)
N2 C17 H17 . . 118.4
C18 C17 H17 . . 118.4
C19 C18 C17 . . 119.3(5)
C19 C18 H18 . . 120.4
C17 C18 H18 . . 120.4
C18 C19 C20 . . 119.6(5)
C18 C19 H19 . . 120.2
C20 C19 H19 . . 120.2
C19 C20 C21 . . 117.1(5)
C19 C20 C25 . . 124.6(5)
C21 C20 C25 . . 118.3(5)
N2 C21 C20 . . 123.1(5)
N2 C21 C22 . . 116.8(4)
C20 C21 C22 . . 120.1(5)
N1 C22 C23 . . 123.3(5)
N1 C22 C21 . . 117.4(4)
C23 C22 C21 . . 119.3(4)
C26 C23 C22 . . 116.5(5)
C26 C23 C24 . . 124.1(5)
C22 C23 C24 . . 119.4(5)
C25 C24 C23 . . 121.4(5)
C25 C24 H24 . . 119.3
C23 C24 H24 . . 119.3
C24 C25 C20 . . 121.3(5)
C24 C25 H25 . . 119.3
C20 C25 H25 . . 119.3
C27 C26 C23 . . 120.1(5)
C27 C26 H26 . . 119.9
C23 C26 H26 . . 119.9
C26 C27 C28 . . 119.6(5)
C26 C27 H27 . . 120.2
C28 C27 H27 . . 120.2
N1 C28 C27 . . 122.6(5)
N1 C28 H28 . . 118.7
C27 C28 H28 . . 118.7
O5 Co1 N1 2_667 . 161.87(14)
O5 Co1 O8 2_667 1_554 97.71(11)
N1 Co1 O8 . 1_554 96.93(13)
O5 Co1 N2 2_667 . 88.47(13)
N1 Co1 N2 . . 77.93(14)
O8 Co1 N2 1_554 . 172.24(13)
O5 Co1 O10 2_667 . 86.77(13)
N1 Co1 O10 . . 104.03(14)
O8 Co1 O10 1_554 . 89.41(11)
N2 Co1 O10 . . 86.25(13)
O5 Co1 O4 2_667 . 87.22(13)
N1 Co1 O4 . . 86.00(14)
O8 Co1 O4 1_554 . 76.00(11)
N2 Co1 O4 . . 109.13(13)
O10 Co1 O4 . . 163.32(11)
O6 Co2 O4 2_667 . 98.38(11)
O6 Co2 O1 2_667 2_566 153.17(12)
O4 Co2 O1 . 2_566 107.16(12)
O6 Co2 O9 2_667 . 89.10(13)
O4 Co2 O9 . . 93.31(12)
O1 Co2 O9 2_566 . 97.35(13)
O6 Co2 O2 2_667 2_566 93.38(11)
O4 Co2 O2 . 2_566 168.19(12)
O1 Co2 O2 2_566 2_566 61.42(11)
O9 Co2 O2 . 2_566 85.65(12)
O6 Co2 O8 2_667 1_554 89.12(12)
O4 Co2 O8 . 1_554 75.45(11)
O1 Co2 O8 2_566 1_554 89.44(12)
O9 Co2 O8 . 1_554 168.23(11)
O2 Co2 O8 2_566 1_554 106.07(12)
O6 Co2 C1 2_667 2_566 123.70(13)
O4 Co2 C1 . 2_566 137.77(14)
O1 Co2 C1 2_566 2_566 30.76(13)
O9 Co2 C1 . 2_566 90.96(13)
O2 Co2 C1 2_566 2_566 30.68(13)
O8 Co2 C1 1_554 2_566 99.70(13)
C28 N1 C22 . . 117.8(4)
C28 N1 Co1 . . 127.4(3)
C22 N1 Co1 . . 114.3(3)
C17 N2 C21 . . 117.7(4)
C17 N2 Co1 . . 128.8(3)
C21 N2 Co1 . . 113.5(3)
C1 O1 Co2 . 2_566 91.4(3)
C1 O2 Co2 . 2_566 87.2(3)
C8 O4 Co2 . . 125.8(3)
C8 O4 Co1 . . 128.5(3)
Co2 O4 Co1 . . 98.35(12)
C15 O5 Co1 . 2_667 131.1(3)
C15 O6 Co2 . 2_667 127.3(3)
C13 O8 Co1 . 1_556 121.5(3)
C13 O8 Co2 . 1_556 142.9(3)
Co1 O8 Co2 1_556 1_556 95.37(11)
Co2 O9 H9A . . 128.0
Co2 O9 H9B . . 124.2
H9A O9 H9B . . 107.7
Co1 O10 H10A . . 123.2
Co1 O10 H10B . . 113.4
H10A O10 H10B . . 107.7
H11A O11 H11B . . 107.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O2 . 1.260(5)
C1 O1 . 1.262(5)
C1 C2 . 1.495(6)
C1 Co2 2_566 2.467(4)
C2 C3 . 1.381(6)
C2 C7 . 1.402(6)
C3 C4 . 1.379(6)
C3 H3 . 0.9300
C4 C5 . 1.383(6)
C4 H4 . 0.9300
C5 C6 . 1.389(6)
C5 C9 . 1.491(5)
C6 C7 . 1.390(6)
C6 H6 . 0.9300
C7 C8 . 1.509(6)
C8 O3 . 1.229(5)
C8 O4 . 1.283(5)
C9 C16 . 1.374(6)
C9 C10 . 1.386(6)
C10 C11 . 1.393(6)
C10 H10 . 0.9300
C11 C12 . 1.373(6)
C11 H11 . 0.9300
C12 C14 . 1.388(6)
C12 C13 . 1.508(6)
C13 O7 . 1.241(5)
C13 O8 . 1.273(5)
C14 C16 . 1.387(6)
C14 C15 . 1.493(6)
C15 O5 . 1.253(5)
C15 O6 . 1.269(5)
C16 H16 . 0.9300
C17 N2 . 1.318(6)
C17 C18 . 1.399(6)
C17 H17 . 0.9300
C18 C19 . 1.359(8)
C18 H18 . 0.9300
C19 C20 . 1.402(7)
C19 H19 . 0.9300
C20 C21 . 1.404(6)
C20 C25 . 1.437(7)
C21 N2 . 1.357(6)
C21 C22 . 1.437(6)
C22 N1 . 1.358(5)
C22 C23 . 1.399(7)
C23 C26 . 1.398(7)
C23 C24 . 1.424(7)
C24 C25 . 1.337(8)
C24 H24 . 0.9300
C25 H25 . 0.9300
C26 C27 . 1.354(7)
C26 H26 . 0.9300
C27 C28 . 1.389(7)
C27 H27 . 0.9300
C28 N1 . 1.322(6)
C28 H28 . 0.9300
Co1 O5 2_667 2.001(3)
Co1 N1 . 2.108(4)
Co1 O8 1_554 2.117(3)
Co1 N2 . 2.143(4)
Co1 O10 . 2.144(3)
Co1 O4 . 2.149(3)
Co2 O6 2_667 2.025(3)
Co2 O4 . 2.080(3)
Co2 O1 2_566 2.088(3)
Co2 O9 . 2.127(3)
Co2 O2 2_566 2.184(3)
Co2 O8 1_554 2.210(3)
Co2 C1 2_566 2.467(4)
O9 H9A . 0.8500
O9 H9B . 0.8499
O10 H10A . 0.8499
O10 H10B . 0.8501
O11 H11A . 0.8520
O11 H11B . 0.8548
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
O11 H11B O7 2_667 0.85 2.04 2.886(6) 172.9
O11 H11A O7 1_544 0.85 2.15 2.931(5) 152.0
O10 H10B O7 1_554 0.85 2.20 2.668(4) 114.9
O10 H10A O2 1_655 0.85 1.95 2.756(4) 158.5
O9 H9A O3 . 0.85 2.09 2.661(4) 124.1
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
O2 C1 C2 C3 . . 6.6(7)
O1 C1 C2 C3 . . -172.6(4)
O2 C1 C2 C7 . . -178.3(4)
O1 C1 C2 C7 . . 2.5(7)
C7 C2 C3 C4 . . 1.1(7)
C1 C2 C3 C4 . . 176.4(4)
C2 C3 C4 C5 . . 0.5(8)
C3 C4 C5 C6 . . -1.4(7)
C3 C4 C5 C9 . . 179.3(4)
C4 C5 C6 C7 . . 0.6(7)
C9 C5 C6 C7 . . 179.9(4)
C5 C6 C7 C2 . . 1.0(7)
C5 C6 C7 C8 . . -175.6(4)
C3 C2 C7 C6 . . -1.9(7)
C1 C2 C7 C6 . . -176.9(4)
C3 C2 C7 C8 . . 174.5(4)
C1 C2 C7 C8 . . -0.6(7)
C6 C7 C8 O3 . . 68.8(6)
C2 C7 C8 O3 . . -107.7(5)
C6 C7 C8 O4 . . -109.2(5)
C2 C7 C8 O4 . . 74.4(6)
C4 C5 C9 C16 . . 168.3(5)
C6 C5 C9 C16 . . -10.9(7)
C4 C5 C9 C10 . . -9.3(7)
C6 C5 C9 C10 . . 171.5(4)
C16 C9 C10 C11 . . 0.6(7)
C5 C9 C10 C11 . . 178.3(4)
C9 C10 C11 C12 . . -0.8(8)
C10 C11 C12 C14 . . 1.1(7)
C10 C11 C12 C13 . . -178.9(4)
C11 C12 C13 O7 . . -65.5(6)
C14 C12 C13 O7 . . 114.5(5)
C11 C12 C13 O8 . . 108.9(5)
C14 C12 C13 O8 . . -71.1(6)
C11 C12 C14 C16 . . -1.2(7)
C13 C12 C14 C16 . . 178.8(4)
C11 C12 C14 C15 . . 177.6(4)
C13 C12 C14 C15 . . -2.4(7)
C16 C14 C15 O5 . . -21.1(6)
C12 C14 C15 O5 . . 160.0(4)
C16 C14 C15 O6 . . 157.3(4)
C12 C14 C15 O6 . . -21.6(7)
C10 C9 C16 C14 . . -0.8(7)
C5 C9 C16 C14 . . -178.5(4)
C12 C14 C16 C9 . . 1.1(7)
C15 C14 C16 C9 . . -177.8(4)
N2 C17 C18 C19 . . 1.0(8)
C17 C18 C19 C20 . . 0.0(8)
C18 C19 C20 C21 . . -1.1(8)
C18 C19 C20 C25 . . 177.9(5)
C19 C20 C21 N2 . . 1.4(7)
C25 C20 C21 N2 . . -177.8(5)
C19 C20 C21 C22 . . 179.9(4)
C25 C20 C21 C22 . . 0.8(7)
N2 C21 C22 N1 . . -2.9(6)
C20 C21 C22 N1 . . 178.4(4)
N2 C21 C22 C23 . . 174.5(5)
C20 C21 C22 C23 . . -4.1(7)
N1 C22 C23 C26 . . 3.2(8)
C21 C22 C23 C26 . . -174.1(5)
N1 C22 C23 C24 . . -178.6(5)
C21 C22 C23 C24 . . 4.2(8)
C26 C23 C24 C25 . . 177.3(6)
C22 C23 C24 C25 . . -0.8(9)
C23 C24 C25 C20 . . -2.6(9)
C19 C20 C25 C24 . . -176.4(5)
C21 C20 C25 C24 . . 2.6(8)
C22 C23 C26 C27 . . -1.8(9)
C24 C23 C26 C27 . . -180.0(6)
C23 C26 C27 C28 . . 1.1(9)
C26 C27 C28 N1 . . -1.6(9)
C27 C28 N1 C22 . . 2.8(8)
C27 C28 N1 Co1 . . 174.4(4)
C23 C22 N1 C28 . . -3.7(7)
C21 C22 N1 C28 . . 173.6(4)
C23 C22 N1 Co1 . . -176.4(4)
C21 C22 N1 Co1 . . 0.9(5)
O5 Co1 N1 C28 2_667 . -129.0(5)
O8 Co1 N1 C28 1_554 . 14.7(4)
N2 Co1 N1 C28 . . -171.2(5)
O10 Co1 N1 C28 . . 105.8(4)
O4 Co1 N1 C28 . . -60.7(4)
O5 Co1 N1 C22 2_667 . 42.8(6)
O8 Co1 N1 C22 1_554 . -173.5(3)
N2 Co1 N1 C22 . . 0.6(3)
O10 Co1 N1 C22 . . -82.4(3)
O4 Co1 N1 C22 . . 111.2(3)
C18 C17 N2 C21 . . -0.8(7)
C18 C17 N2 Co1 . . 176.4(4)
C20 C21 N2 C17 . . -0.4(7)
C22 C21 N2 C17 . . -179.0(4)
C20 C21 N2 Co1 . . -178.1(4)
C22 C21 N2 Co1 . . 3.3(5)
O5 Co1 N2 C17 2_667 . 12.6(4)
N1 Co1 N2 C17 . . -179.5(5)
O10 Co1 N2 C17 . . -74.3(4)
O4 Co1 N2 C17 . . 99.1(4)
O5 Co1 N2 C21 2_667 . -170.1(3)
N1 Co1 N2 C21 . . -2.1(3)
O10 Co1 N2 C21 . . 103.1(3)
O4 Co1 N2 C21 . . -83.5(3)
O2 C1 O1 Co2 . 2_566 2.7(4)
C2 C1 O1 Co2 . 2_566 -178.1(4)
O1 C1 O2 Co2 . 2_566 -2.6(4)
C2 C1 O2 Co2 . 2_566 178.2(4)
O3 C8 O4 Co2 . . 28.2(6)
C7 C8 O4 Co2 . . -154.1(3)
O3 C8 O4 Co1 . . -115.2(4)
C7 C8 O4 Co1 . . 62.6(5)
O6 Co2 O4 C8 2_667 . -93.6(3)
O1 Co2 O4 C8 2_566 . 94.8(3)
O9 Co2 O4 C8 . . -4.0(3)
O2 Co2 O4 C8 2_566 . 80.6(7)
O8 Co2 O4 C8 1_554 . 179.6(3)
C1 Co2 O4 C8 2_566 . 91.1(4)
O6 Co2 O4 Co1 2_667 . 58.29(14)
O1 Co2 O4 Co1 2_566 . -113.39(13)
O9 Co2 O4 Co1 . . 147.87(13)
O2 Co2 O4 Co1 2_566 . -127.6(6)
O8 Co2 O4 Co1 1_554 . -28.59(11)
C1 Co2 O4 Co1 2_566 . -117.05(18)
O5 Co1 O4 C8 2_667 . 82.0(4)
N1 Co1 O4 C8 . . -81.2(4)
O8 Co1 O4 C8 1_554 . -179.4(4)
N2 Co1 O4 C8 . . -5.5(4)
O10 Co1 O4 C8 . . 150.9(4)
O5 Co1 O4 Co2 2_667 . -68.77(12)
N1 Co1 O4 Co2 . . 128.06(14)
O8 Co1 O4 Co2 1_554 . 29.89(11)
N2 Co1 O4 Co2 . . -156.19(13)
O10 Co1 O4 Co2 . . 0.2(5)
O6 C15 O5 Co1 . 2_667 16.8(7)
C14 C15 O5 Co1 . 2_667 -165.0(3)
O5 C15 O6 Co2 . 2_667 10.6(7)
C14 C15 O6 Co2 . 2_667 -167.6(3)
O7 C13 O8 Co1 . 1_556 3.7(6)
C12 C13 O8 Co1 . 1_556 -170.3(3)
O7 C13 O8 Co2 . 1_556 176.9(3)
C12 C13 O8 Co2 . 1_556 3.0(7)
