#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:38:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179539 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/08/4500871.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_4500871
loop_
_publ_author_name
'Chu, Qian'
'Su, Zhi'
'Fan, Jian'
'Okamura, Taka-aki'
'Lv, Gao-Chao'
'Liu, Guang-Xiang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Novel Cobalt(II) Coordination Polymers Constructed from
 3,3′,4,4′-Oxydiphthalic Acid and N-Donor Ligands:
 Syntheses, Crystal Structures, and Magnetic Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3885
_journal_paper_doi               10.1021/cg200416y
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C28 H20 Co2 N2 O11'
_chemical_formula_sum            'C28 H20 Co2 N2 O11'
_chemical_formula_weight         678.32
_chemical_name_systematic
; 
 [Co2(OA)(dpe)(H2O)2]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.322(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3653(10)
_cell_length_b                   8.8027(8)
_cell_length_c                   26.090(2)
_cell_measurement_reflns_used    4377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.16
_cell_volume                     2550.1(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13291
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.8526
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            reddish-purple
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0482
_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)+(0.0688P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                4267
_reflns_number_total             4977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200416y_si_002.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4500871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Co1 Co 0.37585(4) 0.91405(5) 0.241157(16) 0.01908(14) Uani 1 1 d .
Co2 Co 0.12076(4) 0.85916(5) 0.287431(17) 0.02021(14) Uani 1 1 d .
C1 C 0.1689(3) 0.7364(4) 0.20752(13) 0.0201(7) Uani 1 1 d .
C2 C 0.1905(3) 0.6574(4) 0.16017(12) 0.0200(7) Uani 1 1 d .
C3 C 0.1113(3) 0.6787(4) 0.11263(14) 0.0288(8) Uani 1 1 d .
H3A H 0.0489 0.7485 0.1101 0.035 Uiso 1 1 calc R
C4 C 0.1239(3) 0.5975(4) 0.06887(14) 0.0306(8) Uani 1 1 d .
H4A H 0.0715 0.6128 0.0367 0.037 Uiso 1 1 calc R
C5 C 0.2164(3) 0.4928(4) 0.07406(13) 0.0259(8) Uani 1 1 d .
C6 C 0.2981(3) 0.4727(4) 0.12047(13) 0.0239(7) Uani 1 1 d .
H6A H 0.3602 0.4026 0.1228 0.029 Uiso 1 1 calc R
C7 C 0.2873(3) 0.5580(4) 0.16404(12) 0.0201(7) Uani 1 1 d .
C8 C 0.3864(3) 0.5575(4) 0.21275(12) 0.0183(7) Uani 1 1 d .
C9 C 0.3717(3) 0.8582(4) 0.35493(13) 0.0240(7) Uani 1 1 d .
C10 C 0.3303(3) 0.9302(4) 0.40094(13) 0.0227(7) Uani 1 1 d .
C11 C 0.3734(3) 0.8674(4) 0.44954(14) 0.0320(9) Uani 1 1 d .
H11A H 0.4280 0.7876 0.4523 0.038 Uiso 1 1 calc R
C12 C 0.3393(3) 0.9177(4) 0.49462(14) 0.0339(9) Uani 1 1 d .
H12A H 0.3689 0.8725 0.5270 0.041 Uiso 1 1 calc R
C13 C 0.2597(3) 1.0372(4) 0.48922(13) 0.0236(7) Uani 1 1 d .
C14 C 0.2165(3) 1.1051(4) 0.44132(12) 0.0206(7) Uani 1 1 d .
H14A H 0.1646 1.1876 0.4391 0.025 Uiso 1 1 calc R
C15 C 0.2497(3) 1.0517(4) 0.39633(12) 0.0196(7) Uani 1 1 d .
C16 C 0.1933(3) 1.1321(4) 0.34555(13) 0.0228(7) Uani 1 1 d .
C17 C 0.3222(3) 1.0195(4) 0.12894(14) 0.0306(8) Uani 1 1 d .
H17A H 0.2546 1.0598 0.1388 0.037 Uiso 1 1 calc R
C18 C 0.3368(3) 1.0452(4) 0.07869(14) 0.0328(9) Uani 1 1 d .
H18A H 0.2801 1.1020 0.0555 0.039 Uiso 1 1 calc R
C19 C 0.4365(3) 0.9861(4) 0.06248(13) 0.0263(8) Uani 1 1 d .
C20 C 0.5163(3) 0.9020(4) 0.09922(15) 0.0350(9) Uani 1 1 d .
H20A H 0.5840 0.8587 0.0904 0.042 Uiso 1 1 calc R
C21 C 0.4951(3) 0.8829(4) 0.14828(15) 0.0339(9) Uani 1 1 d .
H21A H 0.5505 0.8266 0.1723 0.041 Uiso 1 1 calc R
C22 C 0.4539(3) 1.0196(4) 0.00982(14) 0.0317(8) Uani 1 1 d .
H22A H 0.3931 1.0743 -0.0120 0.038 Uiso 1 1 calc R
C23 C 0.0372(3) 0.4829(4) 0.48446(14) 0.0296(8) Uani 1 1 d .
H23 H 0.0822 0.3944 0.4921 0.035 Uiso 1 1 calc R
C24 C 0.0551(3) 0.5715(4) 0.43924(14) 0.0263(8) Uani 1 1 d .
C25 C -0.0077(3) 0.7026(4) 0.42218(14) 0.0342(9) Uani 1 1 d .
H25A H -0.0647 0.7394 0.4398 0.041 Uiso 1 1 calc R
C26 C 0.0139(3) 0.7791(4) 0.37905(15) 0.0351(9) Uani 1 1 d .
H26A H -0.0301 0.8668 0.3683 0.042 Uiso 1 1 calc R
C27 C 0.1554(3) 0.6074(4) 0.36842(15) 0.0305(8) Uani 1 1 d .
H27A H 0.2121 0.5732 0.3501 0.037 Uiso 1 1 calc R
C28 C 0.1392(3) 0.5251(4) 0.41074(15) 0.0328(8) Uani 1 1 d .
H28A H 0.1845 0.4378 0.4205 0.039 Uiso 1 1 calc R
N1 N 0.3994(2) 0.9401(3) 0.16408(11) 0.0245(6) Uani 1 1 d .
N2 N 0.0949(2) 0.7334(3) 0.35194(11) 0.0242(6) Uani 1 1 d .
O1 O 0.1432(2) 0.6610(3) 0.24417(9) 0.0242(5) Uani 1 1 d .
O1W O 0.3284(2) 1.1478(3) 0.23943(10) 0.0316(6) Uani 1 1 d .
H1WA H 0.3997 1.2074 0.2515 0.047 Uiso 1 1 d R
H1WB H 0.2731 1.1645 0.2620 0.047 Uiso 1 1 d R
O2 O 0.1754(2) 0.8802(3) 0.21068(9) 0.0256(5) Uani 1 1 d .
O2W O -0.0621(2) 0.8699(3) 0.25421(10) 0.0313(6) Uani 1 1 d .
H2WA H -0.1036 0.9154 0.2788 0.047 Uiso 1 1 d R
H2WB H -0.0924 0.7690 0.2459 0.047 Uiso 1 1 d R
O3 O 0.40894(19) 0.6776(2) 0.23787(9) 0.0232(5) Uani 1 1 d .
O4 O 0.4454(2) 0.4357(2) 0.22330(9) 0.0235(5) Uani 1 1 d .
O5 O 0.2221(2) 1.1012(3) 0.53159(9) 0.0300(6) Uani 1 1 d .
O6 O 0.31010(19) 0.8961(3) 0.30863(9) 0.0228(5) Uani 1 1 d .
O7 O 0.4570(2) 0.7735(3) 0.36334(10) 0.0360(6) Uani 1 1 d .
O8 O 0.1067(2) 1.0682(3) 0.31516(9) 0.0282(6) Uani 1 1 d .
O9 O 0.2291(3) 1.2592(3) 0.33833(11) 0.0504(8) Uani 1 1 d .
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
_geom_angle_publ_flag
O4 Co1 O6 97.20(9) 2_655 . yes
O4 Co1 N1 96.10(10) 2_655 . yes
O6 Co1 N1 166.33(10) . . yes
O4 Co1 O3 86.70(9) 2_655 . yes
O6 Co1 O3 93.39(9) . . yes
N1 Co1 O3 90.50(10) . . yes
O4 Co1 O1W 98.14(9) 2_655 . yes
O6 Co1 O1W 87.47(9) . . yes
N1 Co1 O1W 87.55(10) . . yes
O3 Co1 O1W 174.95(10) . . yes
O4 Co1 O2 173.57(9) 2_655 . yes
O6 Co1 O2 76.65(9) . . yes
N1 Co1 O2 90.14(10) . . yes
O3 Co1 O2 91.75(8) . . yes
O1W Co1 O2 83.60(9) . . yes
O8 Co2 O2W 87.64(10) . . yes
O8 Co2 N2 99.25(10) . . yes
O2W Co2 N2 93.44(10) . . yes
O8 Co2 O1 168.07(10) . . yes
O2W Co2 O1 92.22(9) . . yes
N2 Co2 O1 92.67(10) . . yes
O8 Co2 O6 85.40(9) . . yes
O2W Co2 O6 165.37(10) . . yes
N2 Co2 O6 100.37(10) . . yes
O1 Co2 O6 91.95(9) . . yes
O8 Co2 O2 107.97(9) . . yes
O2W Co2 O2 93.86(9) . . yes
N2 Co2 O2 152.06(10) . . yes
O1 Co2 O2 60.13(8) . . yes
O6 Co2 O2 76.15(9) . . yes
O1 C1 O2 120.0(3) . . ?
O1 C1 C2 119.8(3) . . ?
O2 C1 C2 120.2(3) . . ?
C3 C2 C7 120.2(3) . . ?
C3 C2 C1 119.5(3) . . ?
C7 C2 C1 120.2(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 O5 119.2(3) . 4_575 ?
C4 C5 O5 118.7(3) . 4_575 ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C6 C7 C2 119.2(3) . . ?
C6 C7 C8 120.4(3) . . ?
C2 C7 C8 120.0(3) . . ?
O3 C8 O4 124.6(3) . . ?
O3 C8 C7 118.4(3) . . ?
O4 C8 C7 116.9(3) . . ?
O7 C9 O6 125.4(3) . . ?
O7 C9 C10 119.2(3) . . ?
O6 C9 C10 115.5(3) . . ?
C11 C10 C15 119.1(3) . . ?
C11 C10 C9 116.9(3) . . ?
C15 C10 C9 124.0(3) . . ?
C10 C11 C12 123.0(3) . . ?
C10 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C13 C12 C11 117.0(3) . . ?
C13 C12 H12A 121.5 . . ?
C11 C12 H12A 121.5 . . ?
C12 C13 C14 121.6(3) . . ?
C12 C13 O5 122.5(3) . . ?
C14 C13 O5 115.8(3) . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C14 C15 C10 118.5(3) . . ?
C14 C15 C16 116.1(3) . . ?
C10 C15 C16 125.4(3) . . ?
O9 C16 O8 123.8(3) . . ?
O9 C16 C15 118.0(3) . . ?
O8 C16 C15 118.0(3) . . ?
N1 C17 C18 123.3(3) . . ?
N1 C17 H17A 118.3 . . ?
C18 C17 H17A 118.3 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 116.4(3) . . ?
C20 C19 C22 124.0(3) . . ?
C18 C19 C22 119.6(3) . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
N1 C21 C20 124.0(3) . . ?
N1 C21 H21A 118.0 . . ?
C20 C21 H21A 118.0 . . ?
C22 C22 C19 126.6(5) 3_675 . ?
C22 C22 H22A 116.7 3_675 . ?
C19 C22 H22A 116.7 . . ?
C23 C23 C24 126.1(4) 3_566 . ?
C23 C23 H23 117.0 3_566 . ?
C24 C23 H23 117.0 . . ?
C25 C24 C28 116.1(3) . . ?
C25 C24 C23 123.6(3) . . ?
C28 C24 C23 120.2(3) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
N2 C26 C25 123.2(3) . . ?
N2 C26 H26A 118.4 . . ?
C25 C26 H26A 118.4 . . ?
N2 C27 C28 123.7(3) . . ?
N2 C27 H27A 118.1 . . ?
C28 C27 H27A 118.1 . . ?
C27 C28 C24 120.2(3) . . ?
C27 C28 H28A 119.9 . . ?
C24 C28 H28A 119.9 . . ?
C17 N1 C21 116.5(3) . . ?
C17 N1 Co1 121.3(2) . . ?
C21 N1 Co1 122.1(2) . . ?
C27 N2 C26 116.6(3) . . ?
C27 N2 Co2 123.5(2) . . ?
C26 N2 Co2 119.9(2) . . ?
C1 O1 Co2 92.57(19) . . ?
Co1 O1W H1WA 109.3 . . ?
Co1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 109.5 . . ?
C1 O2 Co2 87.23(19) . . ?
C1 O2 Co1 101.21(18) . . ?
Co2 O2 Co1 98.49(9) . . ?
Co2 O2W H2WA 109.3 . . ?
Co2 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 109.5 . . ?
C8 O3 Co1 147.0(2) . . ?
C8 O4 Co1 127.2(2) . 2_645 ?
C13 O5 C5 117.8(3) . 4_576 ?
C9 O6 Co1 126.2(2) . . ?
C9 O6 Co2 121.0(2) . . ?
Co1 O6 Co2 108.69(10) . . ?
C16 O8 Co2 121.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.054(2) 2_655 yes
Co1 O6 2.060(2) . yes
Co1 N1 2.097(3) . yes
Co1 O3 2.120(2) . yes
Co1 O1W 2.125(2) . yes
Co1 O2 2.267(2) . yes
Co2 O8 1.996(2) . yes
Co2 O2W 2.076(2) . yes
Co2 N2 2.087(3) . yes
Co2 O1 2.122(2) . yes
Co2 O6 2.129(2) . yes
Co2 O2 2.227(2) . yes
C1 O1 1.248(4) . ?
C1 O2 1.270(4) . ?
C1 C2 1.483(4) . ?
C2 C3 1.381(5) . ?
C2 C7 1.392(4) . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.371(5) . ?
C5 O5 1.395(4) 4_575 ?
C6 C7 1.390(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.508(4) . ?
C8 O3 1.242(4) . ?
C8 O4 1.263(4) . ?
C9 O7 1.206(4) . ?
C9 O6 1.304(4) . ?
C9 C10 1.518(4) . ?
C10 C11 1.374(5) . ?
C10 C15 1.396(5) . ?
C11 C12 1.387(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.375(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.378(4) . ?
C13 O5 1.387(4) . ?
C14 C15 1.389(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.518(4) . ?
C16 O9 1.218(4) . ?
C16 O8 1.258(4) . ?
C17 N1 1.325(4) . ?
C17 C18 1.375(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.392(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.385(5) . ?
C19 C22 1.459(5) . ?
C20 C21 1.362(5) . ?
C20 H20A 0.9300 . ?
C21 N1 1.341(4) . ?
C21 H21A 0.9300 . ?
C22 C22 1.308(7) 3_675 ?
C22 H22A 0.9300 . ?
C23 C23 1.325(7) 3_566 ?
C23 C24 1.464(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(5) . ?
C24 C28 1.392(5) . ?
C25 C26 1.377(5) . ?
C25 H25A 0.9300 . ?
C26 N2 1.337(4) . ?
C26 H26A 0.9300 . ?
C27 N2 1.327(4) . ?
C27 C28 1.365(5) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
O1W H1WA 0.9600 . ?
O1W H1WB 0.9600 . ?
O2W H2WA 0.9600 . ?
O2W H2WB 0.9601 . ?
O4 Co1 2.054(2) 2_645 ?
O5 C5 1.395(4) 4_576 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 113.6(4) . .
O2 C1 C2 C3 -65.9(4) . .
O1 C1 C2 C7 -64.0(4) . .
O2 C1 C2 C7 116.6(3) . .
C7 C2 C3 C4 2.7(5) . .
C1 C2 C3 C4 -174.8(3) . .
C2 C3 C4 C5 1.0(5) . .
C3 C4 C5 C6 -2.9(5) . .
C3 C4 C5 O5 173.3(3) . 4_575
C4 C5 C6 C7 1.0(5) . .
O5 C5 C6 C7 -175.2(3) 4_575 .
C5 C6 C7 C2 2.8(5) . .
C5 C6 C7 C8 -169.9(3) . .
C3 C2 C7 C6 -4.6(5) . .
C1 C2 C7 C6 172.9(3) . .
C3 C2 C7 C8 168.1(3) . .
C1 C2 C7 C8 -14.4(4) . .
C6 C7 C8 O3 143.2(3) . .
C2 C7 C8 O3 -29.4(4) . .
C6 C7 C8 O4 -32.9(4) . .
C2 C7 C8 O4 154.5(3) . .
O7 C9 C10 C11 -15.2(5) . .
O6 C9 C10 C11 165.2(3) . .
O7 C9 C10 C15 166.5(3) . .
O6 C9 C10 C15 -13.0(5) . .
C15 C10 C11 C12 1.0(6) . .
C9 C10 C11 C12 -177.3(3) . .
C10 C11 C12 C13 -0.8(6) . .
C11 C12 C13 C14 -0.6(5) . .
C11 C12 C13 O5 -177.6(3) . .
C12 C13 C14 C15 1.9(5) . .
O5 C13 C14 C15 179.1(3) . .
C13 C14 C15 C10 -1.6(5) . .
C13 C14 C15 C16 178.0(3) . .
C11 C10 C15 C14 0.3(5) . .
C9 C10 C15 C14 178.4(3) . .
C11 C10 C15 C16 -179.4(3) . .
C9 C10 C15 C16 -1.2(5) . .
C14 C15 C16 O9 73.4(4) . .
C10 C15 C16 O9 -107.0(4) . .
C14 C15 C16 O8 -101.7(4) . .
C10 C15 C16 O8 77.9(4) . .
N1 C17 C18 C19 0.3(6) . .
C17 C18 C19 C20 0.4(5) . .
C17 C18 C19 C22 -177.4(3) . .
C18 C19 C20 C21 -0.8(6) . .
C22 C19 C20 C21 176.9(4) . .
C19 C20 C21 N1 0.6(6) . .
C20 C19 C22 C22 -2.1(8) . 3_675
C18 C19 C22 C22 175.5(5) . 3_675
C23 C23 C24 C25 -2.0(7) 3_566 .
C23 C23 C24 C28 178.0(5) 3_566 .
C28 C24 C25 C26 0.4(6) . .
C23 C24 C25 C26 -179.6(4) . .
C24 C25 C26 N2 -0.4(6) . .
N2 C27 C28 C24 0.2(6) . .
C25 C24 C28 C27 -0.3(6) . .
C23 C24 C28 C27 179.7(4) . .
C18 C17 N1 C21 -0.5(5) . .
C18 C17 N1 Co1 177.0(3) . .
C20 C21 N1 C17 0.1(6) . .
C20 C21 N1 Co1 -177.4(3) . .
O4 Co1 N1 C17 -140.3(3) 2_655 .
O6 Co1 N1 C17 26.3(6) . .
O3 Co1 N1 C17 132.9(3) . .
O1W Co1 N1 C17 -42.4(3) . .
O2 Co1 N1 C17 41.2(3) . .
O4 Co1 N1 C21 37.1(3) 2_655 .
O6 Co1 N1 C21 -156.2(4) . .
O3 Co1 N1 C21 -49.6(3) . .
O1W Co1 N1 C21 135.0(3) . .
O2 Co1 N1 C21 -141.4(3) . .
C28 C27 N2 C26 -0.2(6) . .
C28 C27 N2 Co2 179.7(3) . .
C25 C26 N2 C27 0.3(6) . .
C25 C26 N2 Co2 -179.6(3) . .
O8 Co2 N2 C27 -141.1(3) . .
O2W Co2 N2 C27 130.8(3) . .
O1 Co2 N2 C27 38.4(3) . .
O6 Co2 N2 C27 -54.1(3) . .
O2 Co2 N2 C27 25.9(4) . .
O8 Co2 N2 C26 38.8(3) . .
O2W Co2 N2 C26 -49.4(3) . .
O1 Co2 N2 C26 -141.7(3) . .
O6 Co2 N2 C26 125.8(3) . .
O2 Co2 N2 C26 -154.3(3) . .
O2 C1 O1 Co2 2.5(3) . .
C2 C1 O1 Co2 -177.0(2) . .
O8 Co2 O1 C1 2.7(5) . .
O2W Co2 O1 C1 91.77(18) . .
N2 Co2 O1 C1 -174.68(18) . .
O6 Co2 O1 C1 -74.20(18) . .
O2 Co2 O1 C1 -1.41(16) . .
O1 C1 O2 Co2 -2.4(3) . .
C2 C1 O2 Co2 177.1(2) . .
O1 C1 O2 Co1 95.8(3) . .
C2 C1 O2 Co1 -84.8(3) . .
O8 Co2 O2 C1 -177.73(17) . .
O2W Co2 O2 C1 -88.96(18) . .
N2 Co2 O2 C1 15.8(3) . .
O1 Co2 O2 C1 1.38(16) . .
O6 Co2 O2 C1 101.87(18) . .
O8 Co2 O2 Co1 81.34(10) . .
O2W Co2 O2 Co1 170.11(9) . .
N2 Co2 O2 Co1 -85.1(2) . .
O1 Co2 O2 Co1 -99.54(11) . .
O6 Co2 O2 Co1 0.95(8) . .
O4 Co1 O2 C1 -72.6(8) 2_655 .
O6 Co1 O2 C1 -89.8(2) . .
N1 Co1 O2 C1 93.7(2) . .
O3 Co1 O2 C1 3.2(2) . .
O1W Co1 O2 C1 -178.7(2) . .
O4 Co1 O2 Co2 16.2(8) 2_655 .
O6 Co1 O2 Co2 -0.98(8) . .
N1 Co1 O2 Co2 -177.41(10) . .
O3 Co1 O2 Co2 92.09(9) . .
O1W Co1 O2 Co2 -89.89(10) . .
O4 C8 O3 Co1 168.3(2) . .
C7 C8 O3 Co1 -7.4(5) . .
O4 Co1 O3 C8 -143.8(4) 2_655 .
O6 Co1 O3 C8 119.2(4) . .
N1 Co1 O3 C8 -47.7(4) . .
O1W Co1 O3 C8 19.5(13) . .
O2 Co1 O3 C8 42.5(4) . .
O3 C8 O4 Co1 -28.6(4) . 2_645
C7 C8 O4 Co1 147.1(2) . 2_645
C12 C13 O5 C5 -30.3(5) . 4_576
C14 C13 O5 C5 152.5(3) . 4_576
O7 C9 O6 Co1 -31.2(5) . .
C10 C9 O6 Co1 148.3(2) . .
O7 C9 O6 Co2 123.3(3) . .
C10 C9 O6 Co2 -57.2(3) . .
O4 Co1 O6 C9 -20.0(3) 2_655 .
N1 Co1 O6 C9 173.4(4) . .
O3 Co1 O6 C9 67.1(3) . .
O1W Co1 O6 C9 -117.9(3) . .
O2 Co1 O6 C9 158.1(3) . .
O4 Co1 O6 Co2 -177.02(10) 2_655 .
N1 Co1 O6 Co2 16.4(5) . .
O3 Co1 O6 Co2 -89.92(11) . .
O1W Co1 O6 Co2 85.09(11) . .
O2 Co1 O6 Co2 1.07(9) . .
O8 Co2 O6 C9 90.7(2) . .
O2W Co2 O6 C9 152.5(3) . .
N2 Co2 O6 C9 -7.9(3) . .
O1 Co2 O6 C9 -101.0(2) . .
O2 Co2 O6 C9 -159.5(3) . .
O8 Co2 O6 Co1 -110.89(11) . .
O2W Co2 O6 Co1 -49.0(4) . .
N2 Co2 O6 Co1 150.53(11) . .
O1 Co2 O6 Co1 57.46(11) . .
O2 Co2 O6 Co1 -1.09(9) . .
O9 C16 O8 Co2 128.7(3) . .
C15 C16 O8 Co2 -56.5(4) . .
O2W Co2 O8 C16 174.2(3) . .
N2 Co2 O8 C16 81.1(3) . .
O1 Co2 O8 C16 -96.2(5) . .
O6 Co2 O8 C16 -18.7(3) . .
O2 Co2 O8 C16 -92.5(3) . .
