#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/51/7215178.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_7215178
loop_
_publ_author_name
'Han, Rong-Min'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Yang, Jin'
_publ_section_title
;
 Syntheses, structures, and photoluminescent properties of a series of
 coordination polymers based on a new
 2′-carboxybiphenyl-4-ylmethylaminodiacetic acid and different
 N-donor ligands
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5641
_journal_paper_doi               10.1039/c3ce40528a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C56 H52 Co3 N6 O16'
_chemical_formula_sum            'C56 H52 Co3 N6 O16'
_chemical_formula_weight         1241.83
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_beta                 93.752(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4440(5)
_cell_length_b                   8.4060(4)
_cell_length_c                   23.7830(7)
_cell_measurement_reflns_used    2188
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2124
_cell_measurement_theta_min      2.9637
_cell_volume                     2681.96(18)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9407
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.8651
_exptl_absorpt_correction_T_min  0.7962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4695
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0487P)²+0.8045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                3676
_reflns_number_total             4695
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40528a.cif
_cod_data_source_block           Compound-3
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_database_code               7215178
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.5000 0.0000 0.5000 0.02592(17) Uani 1 2 d S . .
Co1 Co 0.23810(3) 0.27154(5) 0.354463(18) 0.03090(15) Uani 1 1 d . . .
C1 C 0.1723(3) 1.1270(4) 0.59589(15) 0.0450(9) Uani 1 1 d . . .
H1 H 0.2184 1.1251 0.5684 0.054 Uiso 1 1 calc R . .
C2 C 0.1686(3) 1.2583(4) 0.63072(18) 0.0544(11) Uani 1 1 d . . .
H2 H 0.2129 1.3422 0.6272 0.065 Uiso 1 1 calc R . .
C3 C 0.0991(3) 1.2642(5) 0.67066(17) 0.0553(11) Uani 1 1 d . . .
H3 H 0.0941 1.3539 0.6932 0.066 Uiso 1 1 calc R . .
C4 C 0.0373(3) 1.1370(4) 0.67702(14) 0.0430(9) Uani 1 1 d . . .
H4 H -0.0093 1.1413 0.7042 0.052 Uiso 1 1 calc R . .
C5 C 0.0424(2) 1.0016(4) 0.64386(13) 0.0324(7) Uani 1 1 d . . .
C6 C 0.1089(2) 0.9975(4) 0.60087(13) 0.0314(7) Uani 1 1 d . . .
C7 C -0.0260(2) 0.8649(4) 0.65626(13) 0.0324(7) Uani 1 1 d . . .
C8 C 0.1118(2) 0.8635(4) 0.55947(13) 0.0327(7) Uani 1 1 d . . .
C9 C 0.1148(2) 0.7050(4) 0.57578(14) 0.0370(8) Uani 1 1 d . . .
H9 H 0.1163 0.6788 0.6138 0.044 Uiso 1 1 calc R . .
C10 C 0.1155(2) 0.5858(4) 0.53588(15) 0.0382(8) Uani 1 1 d . . .
H10 H 0.1161 0.4803 0.5476 0.046 Uiso 1 1 calc R . .
C11 C 0.1153(2) 0.6190(4) 0.47884(14) 0.0382(8) Uani 1 1 d . . .
C12 C 0.1115(3) 0.7760(5) 0.46294(15) 0.0462(10) Uani 1 1 d . . .
H12 H 0.1095 0.8016 0.4248 0.055 Uiso 1 1 calc R . .
C13 C 0.1104(3) 0.8974(4) 0.50252(14) 0.0417(9) Uani 1 1 d . . .
H13 H 0.1088 1.0028 0.4906 0.050 Uiso 1 1 calc R . .
C14 C 0.1220(2) 0.4866(4) 0.43588(16) 0.0440(9) Uani 1 1 d . A .
H14A H 0.0907 0.3921 0.4500 0.053 Uiso 1 1 calc R . .
H14B H 0.0847 0.5179 0.4014 0.053 Uiso 1 1 calc R . .
C15 C 0.2723(3) 0.5879(5) 0.39960(18) 0.0582(11) Uani 1 1 d U A .
H15A H 0.2941 0.6574 0.4305 0.070 Uiso 1 1 calc R . .
H15B H 0.2229 0.6451 0.3759 0.070 Uiso 1 1 calc R . .
C16 C 0.3604(2) 0.5502(4) 0.36555(15) 0.0378(8) Uani 1 1 d . A .
C17 C 0.2911(9) 0.3937(12) 0.4707(3) 0.042(3) Uani 0.76(3) 1 d PU A 1
C17' C 0.251(2) 0.343(3) 0.4762(7) 0.027(6) Uani 0.24(3) 1 d PU A 2
C18 C 0.3337(2) 0.2264(4) 0.46416(14) 0.0305(7) Uani 1 1 d . . .
C19 C 0.5747(2) 0.2868(4) 0.43594(14) 0.0364(8) Uani 1 1 d . . .
H19 H 0.5599 0.3365 0.4693 0.044 Uiso 1 1 calc R . .
C20 C 0.6042(2) 0.3800(4) 0.39278(14) 0.0372(8) Uani 1 1 d . . .
H20 H 0.6080 0.4899 0.3970 0.045 Uiso 1 1 calc R . .
C21 C 0.6283(2) 0.3094(4) 0.34256(14) 0.0347(8) Uani 1 1 d . . .
C22 C 0.6218(3) 0.1452(4) 0.33945(15) 0.0454(9) Uani 1 1 d . . .
H22 H 0.6383 0.0923 0.3070 0.055 Uiso 1 1 calc R . .
C23 C 0.5907(3) 0.0603(4) 0.38485(15) 0.0428(9) Uani 1 1 d . . .
H23 H 0.5868 -0.0499 0.3819 0.051 Uiso 1 1 calc R . .
C24 C 0.6575(2) 0.4090(4) 0.29480(14) 0.0355(8) Uani 1 1 d . . .
C25 C 0.6102(3) 0.5513(5) 0.28265(16) 0.0469(9) Uani 1 1 d . . .
H25 H 0.5575 0.5834 0.3035 0.056 Uiso 1 1 calc R . .
C26 C 0.6405(3) 0.6464(5) 0.23982(15) 0.0475(10) Uani 1 1 d . . .
H26 H 0.6073 0.7420 0.2326 0.057 Uiso 1 1 calc R . .
C27 C 0.7594(3) 0.4669(4) 0.21881(16) 0.0457(9) Uani 1 1 d . . .
H27 H 0.8100 0.4354 0.1964 0.055 Uiso 1 1 calc R . .
C28 C 0.7338(3) 0.3659(4) 0.26110(16) 0.0484(10) Uani 1 1 d . . .
H28 H 0.7672 0.2699 0.2671 0.058 Uiso 1 1 calc R . .
N1 N 0.22549(18) 0.4461(3) 0.42247(11) 0.0295(6) Uani 1 1 d U . .
N2 N 0.56612(19) 0.1284(3) 0.43282(11) 0.0334(6) Uani 1 1 d . . .
N3 N 0.7158(2) 0.6073(3) 0.20805(11) 0.0378(7) Uani 1 1 d . . .
O1 O 0.00509(19) 0.7680(4) 0.69321(12) 0.0611(8) Uani 1 1 d . . .
O2 O -0.11053(16) 0.8610(3) 0.63014(9) 0.0374(5) Uani 1 1 d . . .
O3 O 0.42714(18) 0.6529(3) 0.36302(11) 0.0546(7) Uani 1 1 d . . .
O4 O 0.35696(18) 0.4199(3) 0.33951(11) 0.0525(7) Uani 1 1 d . . .
O5 O 0.39135(16) 0.1815(3) 0.50410(9) 0.0367(5) Uani 1 1 d . A .
O6 O 0.31554(17) 0.1525(3) 0.41846(10) 0.0412(6) Uani 1 1 d . A .
O1W O 0.1459(2) 0.4183(3) 0.29864(11) 0.0514(7) Uani 1 1 d . . .
H1A H 0.168(3) 0.434(6) 0.268(2) 0.077 Uiso 1 1 d . . .
H1B H 0.084(3) 0.356(6) 0.2992(18) 0.077 Uiso 1 1 d . . .
O2W O 0.41196(19) -0.1199(3) 0.43970(10) 0.0375(6) Uani 1 1 d . . .
H2A H 0.425(3) -0.189(5) 0.4196(17) 0.056 Uiso 1 1 d . . .
H2B H 0.372(3) -0.040(5) 0.4259(17) 0.056 Uiso 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
O2W Co2 O2W 180.000(1) . 3_656
O2W Co2 O5 91.03(10) . .
O2W Co2 O5 88.97(10) 3_656 .
O2W Co2 O5 88.97(10) . 3_656
O2W Co2 O5 91.03(10) 3_656 3_656
O5 Co2 O5 180.00(11) . 3_656
O2W Co2 N2 91.43(10) . 3_656
O2W Co2 N2 88.57(10) 3_656 3_656
O5 Co2 N2 90.42(9) . 3_656
O5 Co2 N2 89.58(9) 3_656 3_656
O2W Co2 N2 88.57(10) . .
O2W Co2 N2 91.43(10) 3_656 .
O5 Co2 N2 89.58(9) . .
O5 Co2 N2 90.42(9) 3_656 .
N2 Co2 N2 180.000(1) 3_656 .
O6 Co1 O4 93.51(11) . .
O6 Co1 O2 89.57(9) . 3_566
O4 Co1 O2 175.15(10) . 3_566
O6 Co1 O1W 170.25(10) . .
O4 Co1 O1W 88.21(12) . .
O2 Co1 O1W 88.13(10) 3_566 .
O6 Co1 N3 92.57(10) . 2_645
O4 Co1 N3 90.43(10) . 2_645
O2 Co1 N3 93.18(10) 3_566 2_645
O1W Co1 N3 97.02(11) . 2_645
O6 Co1 N1 80.75(9) . .
O4 Co1 N1 79.77(9) . .
O2 Co1 N1 97.05(9) 3_566 .
O1W Co1 N1 90.13(10) . .
N3 Co1 N1 167.71(10) 2_645 .
C2 C1 C6 121.8(4) . .
C2 C1 H1 119.1 . .
C6 C1 H1 119.1 . .
C3 C2 C1 119.6(3) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C4 C3 C2 119.5(3) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 121.6(3) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C4 C5 C6 119.5(3) . .
C4 C5 C7 117.3(3) . .
C6 C5 C7 123.2(3) . .
C1 C6 C5 117.8(3) . .
C1 C6 C8 119.3(3) . .
C5 C6 C8 122.9(3) . .
O1 C7 O2 125.4(3) . .
O1 C7 C5 116.9(3) . .
O2 C7 C5 117.6(3) . .
C13 C8 C9 118.0(3) . .
C13 C8 C6 119.3(3) . .
C9 C8 C6 122.7(3) . .
C10 C9 C8 120.4(3) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 121.9(3) . .
C9 C10 H10 119.1 . .
C11 C10 H10 119.1 . .
C12 C11 C10 117.5(3) . .
C12 C11 C14 121.5(3) . .
C10 C11 C14 121.0(3) . .
C11 C12 C13 121.4(3) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C8 C13 C12 120.8(3) . .
C8 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
N1 C14 C11 114.2(3) . .
N1 C14 H14A 108.7 . .
C11 C14 H14A 108.7 . .
N1 C14 H14B 108.7 . .
C11 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
N1 C15 C16 113.4(3) . .
N1 C15 H15A 108.9 . .
C16 C15 H15A 108.9 . .
N1 C15 H15B 108.9 . .
C16 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
O3 C16 O4 125.6(3) . .
O3 C16 C15 118.1(3) . .
O4 C16 C15 116.2(3) . .
N1 C17 C18 113.9(4) . .
C18 C17' N1 109.3(12) . .
O5 C18 O6 125.7(3) . .
O5 C18 C17' 118.5(7) . .
O6 C18 C17' 112.2(9) . .
O5 C18 C17 114.8(3) . .
O6 C18 C17 119.2(3) . .
C17' C18 C17 26.5(8) . .
N2 C19 C20 123.7(3) . .
N2 C19 H19 118.1 . .
C20 C19 H19 118.1 . .
C19 C20 C21 119.6(3) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C22 C21 C20 117.0(3) . .
C22 C21 C24 122.7(3) . .
C20 C21 C24 120.3(3) . .
C23 C22 C21 119.6(3) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
N2 C23 C22 123.4(3) . .
N2 C23 H23 118.3 . .
C22 C23 H23 118.3 . .
C25 C24 C28 117.0(3) . .
C25 C24 C21 120.6(3) . .
C28 C24 C21 122.4(3) . .
C24 C25 C26 120.3(3) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
N3 C26 C25 123.0(3) . .
N3 C26 H26 118.5 . .
C25 C26 H26 118.5 . .
N3 C27 C28 123.9(3) . .
N3 C27 H27 118.1 . .
C28 C27 H27 118.1 . .
C27 C28 C24 119.3(3) . .
C27 C28 H28 120.3 . .
C24 C28 H28 120.3 . .
C17 N1 C15 106.4(6) . .
C17 N1 C14 115.1(5) . .
C15 N1 C14 108.8(3) . .
C17 N1 C17' 26.5(7) . .
C15 N1 C17' 132.3(13) . .
C14 N1 C17' 96.5(9) . .
C17 N1 Co1 107.7(2) . .
C15 N1 Co1 102.34(19) . .
C14 N1 Co1 115.40(19) . .
C17' N1 Co1 102.0(7) . .
C23 N2 C19 116.6(3) . .
C23 N2 Co2 123.5(2) . .
C19 N2 Co2 119.5(2) . .
C27 N3 C26 116.5(3) . .
C27 N3 Co1 123.9(2) . 2_655
C26 N3 Co1 119.6(2) . 2_655
C7 O2 Co1 130.5(2) . 3_566
C16 O4 Co1 116.3(2) . .
C18 O5 Co2 125.5(2) . .
C18 O6 Co1 117.4(2) . .
Co1 O1W H1A 115(3) . .
Co1 O1W H1B 98(3) . .
H1A O1W H1B 117(4) . .
Co2 O2W H2A 131(3) . .
Co2 O2W H2B 101(2) . .
H2A O2W H2B 118(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 O2W 2.062(2) .
Co2 O2W 2.062(2) 3_656
Co2 O5 2.119(2) .
Co2 O5 2.119(2) 3_656
Co2 N2 2.166(2) 3_656
Co2 N2 2.166(2) .
Co1 O6 2.048(2) .
Co1 O4 2.076(2) .
Co1 O2 2.097(2) 3_566
Co1 O1W 2.146(3) .
Co1 N3 2.150(3) 2_645
Co1 N1 2.199(2) .
C1 C2 1.383(5) .
C1 C6 1.392(5) .
C1 H1 0.9300 .
C2 C3 1.377(6) .
C2 H2 0.9300 .
C3 C4 1.369(5) .
C3 H3 0.9300 .
C4 C5 1.389(5) .
C4 H4 0.9300 .
C5 C6 1.402(4) .
C5 C7 1.513(5) .
C6 C8 1.498(4) .
C7 O1 1.250(4) .
C7 O2 1.260(4) .
C8 C13 1.383(5) .
C8 C9 1.388(5) .
C9 C10 1.380(5) .
C9 H9 0.9300 .
C10 C11 1.385(5) .
C10 H10 0.9300 .
C11 C12 1.373(5) .
C11 C14 1.517(5) .
C12 C13 1.389(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 N1 1.487(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N1 1.469(5) .
C15 C16 1.512(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 O3 1.249(4) .
C16 O4 1.258(4) .
C17 N1 1.468(6) .
C17 C18 1.530(7) .
C17' C18 1.520(16) .
C17' N1 1.562(18) .
C18 O5 1.245(4) .
C18 O6 1.262(4) .
C19 N2 1.339(4) .
C19 C20 1.370(4) .
C19 H19 0.9300 .
C20 C21 1.391(5) .
C20 H20 0.9300 .
C21 C22 1.385(5) .
C21 C24 1.485(4) .
C22 C23 1.381(5) .
C22 H22 0.9300 .
C23 N2 1.337(4) .
C23 H23 0.9300 .
C24 C25 1.376(5) .
C24 C28 1.391(5) .
C25 C26 1.377(5) .
C25 H25 0.9300 .
C26 N3 1.344(4) .
C26 H26 0.9300 .
C27 N3 1.335(4) .
C27 C28 1.377(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
N3 Co1 2.150(3) 2_655
O2 Co1 2.097(2) 3_566
O1W H1A 0.82(5) .
O1W H1B 0.98(5) .
O2W H2A 0.78(4) .
O2W H2B 0.91(4) .
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
C6 C1 C2 C3 -1.6(6) . .
C1 C2 C3 C4 2.8(6) . .
C2 C3 C4 C5 -0.4(6) . .
C3 C4 C5 C6 -3.3(5) . .
C3 C4 C5 C7 177.1(3) . .
C2 C1 C6 C5 -2.0(5) . .
C2 C1 C6 C8 176.0(3) . .
C4 C5 C6 C1 4.3(5) . .
C7 C5 C6 C1 -176.1(3) . .
C4 C5 C6 C8 -173.5(3) . .
C7 C5 C6 C8 6.0(5) . .
C4 C5 C7 O1 -86.7(4) . .
C6 C5 C7 O1 93.7(4) . .
C4 C5 C7 O2 90.9(4) . .
C6 C5 C7 O2 -88.7(4) . .
C1 C6 C8 C13 -47.3(4) . .
C5 C6 C8 C13 130.5(3) . .
C1 C6 C8 C9 133.3(3) . .
C5 C6 C8 C9 -48.9(4) . .
C13 C8 C9 C10 -0.6(5) . .
C6 C8 C9 C10 178.8(3) . .
C8 C9 C10 C11 1.3(5) . .
C9 C10 C11 C12 -1.8(5) . .
C9 C10 C11 C14 176.5(3) . .
C10 C11 C12 C13 1.7(5) . .
C14 C11 C12 C13 -176.7(3) . .
C9 C8 C13 C12 0.4(5) . .
C6 C8 C13 C12 -179.0(3) . .
C11 C12 C13 C8 -1.0(5) . .
C12 C11 C14 N1 87.5(4) . .
C10 C11 C14 N1 -90.8(4) . .
N1 C15 C16 O3 -152.5(3) . .
N1 C15 C16 O4 31.3(5) . .
N1 C17' C18 O5 151.4(11) . .
N1 C17' C18 O6 -49(2) . .
N1 C17' C18 C17 62.5(17) . .
N1 C17 C18 O5 178.4(7) . .
N1 C17 C18 O6 4.3(13) . .
N1 C17 C18 C17' -77.0(16) . .
N2 C19 C20 C21 -0.9(5) . .
C19 C20 C21 C22 -0.7(5) . .
C19 C20 C21 C24 178.2(3) . .
C20 C21 C22 C23 1.1(5) . .
C24 C21 C22 C23 -177.7(3) . .
C21 C22 C23 N2 -0.2(6) . .
C22 C21 C24 C25 139.9(4) . .
C20 C21 C24 C25 -39.0(5) . .
C22 C21 C24 C28 -41.3(5) . .
C20 C21 C24 C28 139.9(4) . .
C28 C24 C25 C26 -1.7(6) . .
C21 C24 C25 C26 177.2(3) . .
C24 C25 C26 N3 0.1(6) . .
N3 C27 C28 C24 0.8(6) . .
C25 C24 C28 C27 1.3(6) . .
C21 C24 C28 C27 -177.6(3) . .
C18 C17 N1 C15 -118.7(9) . .
C18 C17 N1 C14 120.7(7) . .
C18 C17 N1 C17' 71.9(16) . .
C18 C17 N1 Co1 -9.6(11) . .
C16 C15 N1 C17 76.3(4) . .
C16 C15 N1 C14 -159.1(3) . .
C16 C15 N1 C17' 82.6(9) . .
C16 C15 N1 Co1 -36.6(4) . .
C11 C14 N1 C17 59.4(6) . .
C11 C14 N1 C15 -59.9(4) . .
C11 C14 N1 C17' 79.1(11) . .
C11 C14 N1 Co1 -174.3(2) . .
C18 C17' N1 C17 -67.8(18) . .
C18 C17' N1 C15 -81.6(18) . .
C18 C17' N1 C14 155.5(17) . .
C18 C17' N1 Co1 38(2) . .
O6 Co1 N1 C17 9.1(7) . .
O4 Co1 N1 C17 -86.2(7) . .
O2 Co1 N1 C17 97.5(7) 3_566 .
O1W Co1 N1 C17 -174.4(7) . .
N3 Co1 N1 C17 -48.6(8) 2_645 .
O6 Co1 N1 C15 121.0(2) . .
O4 Co1 N1 C15 25.7(2) . .
O2 Co1 N1 C15 -150.6(2) 3_566 .
O1W Co1 N1 C15 -62.4(2) . .
N3 Co1 N1 C15 63.3(6) 2_645 .
O6 Co1 N1 C14 -121.0(2) . .
O4 Co1 N1 C14 143.7(2) . .
O2 Co1 N1 C14 -32.6(2) 3_566 .
O1W Co1 N1 C14 55.6(2) . .
N3 Co1 N1 C14 -178.7(4) 2_645 .
O6 Co1 N1 C17' -17.7(12) . .
O4 Co1 N1 C17' -113.0(12) . .
O2 Co1 N1 C17' 70.7(12) 3_566 .
O1W Co1 N1 C17' 158.8(12) . .
N3 Co1 N1 C17' -75.4(13) 2_645 .
C22 C23 N2 C19 -1.3(5) . .
C22 C23 N2 Co2 172.1(3) . .
C20 C19 N2 C23 1.9(5) . .
C20 C19 N2 Co2 -171.8(3) . .
O2W Co2 N2 C23 -41.3(3) . .
O2W Co2 N2 C23 138.7(3) 3_656 .
O5 Co2 N2 C23 -132.4(3) . .
O5 Co2 N2 C23 47.6(3) 3_656 .
N2 Co2 N2 C23 -79(100) 3_656 .
O2W Co2 N2 C19 131.9(2) . .
O2W Co2 N2 C19 -48.1(2) 3_656 .
O5 Co2 N2 C19 40.9(2) . .
O5 Co2 N2 C19 -139.1(2) 3_656 .
N2 Co2 N2 C19 95(100) 3_656 .
C28 C27 N3 C26 -2.4(6) . .
C28 C27 N3 Co1 175.9(3) . 2_655
C25 C26 N3 C27 2.0(6) . .
C25 C26 N3 Co1 -176.5(3) . 2_655
O1 C7 O2 Co1 12.3(5) . 3_566
C5 C7 O2 Co1 -165.0(2) . 3_566
O3 C16 O4 Co1 178.3(3) . .
C15 C16 O4 Co1 -5.8(5) . .
O6 Co1 O4 C16 -92.1(3) . .
O2 Co1 O4 C16 37.3(13) 3_566 .
O1W Co1 O4 C16 78.3(3) . .
N3 Co1 O4 C16 175.3(3) 2_645 .
N1 Co1 O4 C16 -12.1(3) . .
O6 C18 O5 Co2 15.4(5) . .
C17' C18 O5 Co2 172.3(15) . .
C17 C18 O5 Co2 -158.2(6) . .
O2W Co2 O5 C18 -31.7(3) . .
O2W Co2 O5 C18 148.3(3) 3_656 .
O5 Co2 O5 C18 120(100) 3_656 .
N2 Co2 O5 C18 -123.1(3) 3_656 .
N2 Co2 O5 C18 56.9(3) . .
O5 C18 O6 Co1 -169.0(2) . .
C17' C18 O6 Co1 32.9(13) . .
C17 C18 O6 Co1 4.4(7) . .
O4 Co1 O6 C18 71.3(2) . .
O2 Co1 O6 C18 -104.9(2) 3_566 .
O1W Co1 O6 C18 -28.6(7) . .
N3 Co1 O6 C18 161.9(2) 2_645 .
N1 Co1 O6 C18 -7.7(2) . .
