#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/29/2222944.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_2222944
loop_
_publ_author_name
'Guo, Hong-Xu'
'Yao, Zhong-Liang'
'Weng, Wen'
'Li, Xi-Zhong'
_publ_section_title
(μ-4,4'-Bipyridine-κ²N:N')bis[triaqua(4,4'-bipyridine-κN)(3-nitrophthalato-κO²)cobalt(II)]
_journal_coeditor_code           YA2101
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m992
_journal_page_last               m993
_journal_paper_doi               10.1107/S160053680902875X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co2 (C8 H3 N O6)2 (C10 H8 N2)3 (H2 O)6]'
_chemical_formula_moiety         'C46 H42 Co2 N8 O18'
_chemical_formula_sum            'C46 H42 Co2 N8 O18'
_chemical_formula_weight         1112.74
_chemical_name_systematic
;
(μ-4,4'-Bipyridine-κ²N:N')bis[triaqua(4,4'-bipyridine-
κN)(3-nitrophthalato-κO²)cobalt(II)]
;
_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                 103.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.672(3)
_cell_length_b                   9.4283(19)
_cell_length_c                   16.063(3)
_cell_measurement_reflns_used    21789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2303.8(8)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean no
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       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  0.079
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21789
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.81
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5252
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.051
_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)+(0.075P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.118
_refine_ls_wR_factor_ref         0.134
_reflns_number_gt                3669
_reflns_number_total             5252
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ya2101.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C46 H42 Co2 N8 O18 '
_cod_database_code               2222944
_cod_database_fobs_code          2222944
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_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 0.32172(2) 0.70261(4) 0.20771(2) 0.02477(14) Uani d . 1 . .
N N1 0.17512(19) 0.4939(3) -0.07320(18) 0.0434(7) Uani d . 1 . .
N N2 0.24471(16) 0.8547(3) 0.12309(15) 0.0299(6) Uani d . 1 . .
N N3 -0.0484(2) 1.2759(4) -0.1856(2) 0.0507(8) Uani d . 1 . .
N N4 0.35953(16) 0.8342(3) 0.31977(14) 0.0288(6) Uani d . 1 . .
O O1 0.30328(14) 0.5593(2) 0.10689(12) 0.0303(5) Uani d . 1 . .
O O2 0.22712(15) 0.3866(2) 0.15197(13) 0.0398(6) Uani d . 1 . .
O O3 0.41953(15) 0.2894(2) 0.18540(13) 0.0378(6) Uani d . 1 . .
O O4 0.43538(15) 0.0753(2) 0.13428(14) 0.0395(6) Uani d . 1 . .
O O5 0.13514(18) 0.5266(3) -0.02137(16) 0.0565(7) Uani d . 1 . .
O O6 0.1662(2) 0.5543(4) -0.14226(19) 0.0909(12) Uani d . 1 . .
O O7 0.43623(14) 0.7886(2) 0.17266(13) 0.0308(5) Uani d D 1 . .
H H7A 0.4781(16) 0.782(3) 0.2166(14) 0.037 Uiso d D 1 . .
H H7B 0.4312(19) 0.8724(16) 0.1535(17) 0.037 Uiso d D 1 . .
O O8 0.21785(14) 0.6093(3) 0.25287(13) 0.0337(5) Uani d D 1 . .
H H8A 0.2092(19) 0.534(2) 0.2224(18) 0.040 Uiso d D 1 . .
H H8B 0.1712(13) 0.658(3) 0.243(2) 0.040 Uiso d D 1 . .
O O9 0.40189(14) 0.5401(2) 0.27330(13) 0.0331(5) Uani d D 1 . .
H H9B 0.4550(9) 0.560(3) 0.2970(18) 0.040 Uiso d D 1 . .
H H9C 0.4003(18) 0.469(2) 0.2406(17) 0.040 Uiso d D 1 . .
C C1 0.28309(19) 0.3469(3) 0.02915(18) 0.0272(6) Uani d . 1 . .
C C2 0.23784(19) 0.3751(3) -0.05515(18) 0.0312(7) Uani d . 1 . .
C C3 0.2485(2) 0.2972(4) -0.1248(2) 0.0386(8) Uani d . 1 . .
H H3A 0.2170 0.3202 -0.1800 0.046 Uiso calc R 1 . .
C C4 0.3062(2) 0.1854(4) -0.1112(2) 0.0420(8) Uani d . 1 . .
H H4A 0.3132 0.1298 -0.1570 0.050 Uiso calc R 1 . .
C C5 0.3537(2) 0.1565(3) -0.02903(19) 0.0359(7) Uani d . 1 . .
H H5A 0.3936 0.0817 -0.0203 0.043 Uiso calc R 1 . .
C C6 0.34391(19) 0.2355(3) 0.04132(18) 0.0283(7) Uani d . 1 . .
C C7 0.26975(19) 0.4381(3) 0.10318(17) 0.0273(6) Uani d . 1 . .
C C8 0.4034(2) 0.1983(3) 0.12786(19) 0.0290(6) Uani d . 1 . .
C C9 0.2360(2) 0.8381(4) 0.03926(19) 0.0380(8) Uani d . 1 . .
H H9A 0.2676 0.7659 0.0210 0.046 Uiso calc R 1 . .
C C10 0.1829(2) 0.9217(4) -0.02198(19) 0.0378(8) Uani d . 1 . .
H H10A 0.1795 0.9052 -0.0798 0.045 Uiso calc R 1 . .
C C11 0.1994(2) 0.9611(4) 0.1467(2) 0.0401(8) Uani d . 1 . .
H H11A 0.2049 0.9761 0.2050 0.048 Uiso calc R 1 . .
C C12 0.1452(2) 1.0492(4) 0.0896(2) 0.0400(8) Uani d . 1 . .
H H12A 0.1155 1.1221 0.1096 0.048 Uiso calc R 1 . .
C C13 0.0546(2) 1.0864(4) -0.1498(2) 0.0481(9) Uani d . 1 . .
H H13A 0.0827 1.0105 -0.1690 0.058 Uiso calc R 1 . .
C C14 -0.0048(3) 1.1679(5) -0.2077(2) 0.0558(11) Uani d . 1 . .
H H14A -0.0148 1.1454 -0.2656 0.067 Uiso calc R 1 . .
C C15 0.0285(2) 1.2325(4) -0.0402(2) 0.0442(9) Uani d . 1 . .
H H15A 0.0388 1.2599 0.0170 0.053 Uiso calc R 1 . .
C C16 -0.0308(3) 1.3064(4) -0.1027(3) 0.0531(10) Uani d . 1 . .
H H16A -0.0603 1.3824 -0.0855 0.064 Uiso calc R 1 . .
C C17 0.13452(19) 1.0300(3) 0.00195(19) 0.0300(7) Uani d . 1 . .
C C18 0.07229(19) 1.1180(4) -0.06323(19) 0.0320(7) Uani d . 1 . .
C C19 0.3917(2) 0.9648(3) 0.31517(18) 0.0331(7) Uani d . 1 . .
H H19A 0.3766 1.0121 0.2629 0.040 Uiso calc R 1 . .
C C20 0.4460(2) 1.0327(3) 0.38372(18) 0.0310(7) Uani d . 1 . .
H H20A 0.4674 1.1229 0.3769 0.037 Uiso calc R 1 . .
C C21 0.46875(18) 0.9661(3) 0.46269(17) 0.0261(6) Uani d . 1 . .
C C22 0.4311(2) 0.8345(3) 0.46904(18) 0.0336(7) Uani d . 1 . .
H H22A 0.4417 0.7880 0.5216 0.040 Uiso calc R 1 . .
C C23 0.3779(2) 0.7729(4) 0.39713(18) 0.0340(7) Uani d . 1 . .
H H23A 0.3536 0.6845 0.4027 0.041 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
O1 Co1 O9 . . 82.56(8) ?
O1 Co1 O8 . . 91.30(9) ?
O9 Co1 O8 . . 86.66(9) ?
O1 Co1 N2 . . 89.37(9) ?
O9 Co1 N2 . . 170.96(9) ?
O8 Co1 N2 . . 97.64(9) ?
O1 Co1 N4 . . 171.19(9) ?
O9 Co1 N4 . . 89.42(9) ?
O8 Co1 N4 . . 91.87(9) ?
N2 Co1 N4 . . 98.34(10) ?
O1 Co1 O7 . . 90.54(8) ?
O9 Co1 O7 . . 88.29(9) ?
O8 Co1 O7 . . 174.37(8) ?
N2 Co1 O7 . . 87.70(9) ?
N4 Co1 O7 . . 85.57(9) ?
O5 N1 O6 . . 123.1(3) ?
O5 N1 C2 . . 119.7(3) ?
O6 N1 C2 . . 117.2(3) ?
C9 N2 C11 . . 116.3(3) ?
C9 N2 Co1 . . 118.0(2) ?
C11 N2 Co1 . . 125.5(2) ?
C14 N3 C16 . . 116.1(3) ?
C23 N4 C19 . . 116.7(3) ?
C23 N4 Co1 . . 118.9(2) ?
C19 N4 Co1 . . 121.1(2) ?
C7 O1 Co1 . . 127.50(19) ?
Co1 O7 H7A . . 106(2) ?
Co1 O7 H7B . . 116(2) ?
H7A O7 H7B . . 110.9(16) ?
Co1 O8 H8A . . 100(2) ?
Co1 O8 H8B . . 114(2) ?
H8A O8 H8B . . 109.6(16) ?
Co1 O9 H9B . . 118(2) ?
Co1 O9 H9C . . 110(2) ?
H9B O9 H9C . . 109.4(16) ?
C2 C1 C6 . . 116.7(3) ?
C2 C1 C7 . . 121.2(3) ?
C6 C1 C7 . . 122.1(2) ?
C3 C2 C1 . . 123.5(3) ?
C3 C2 N1 . . 116.7(3) ?
C1 C2 N1 . . 119.7(3) ?
C4 C3 C2 . . 118.9(3) ?
C4 C3 H3A . . 120.6 ?
C2 C3 H3A . . 120.6 ?
C3 C4 C5 . . 119.2(3) ?
C3 C4 H4A . . 120.4 ?
C5 C4 H4A . . 120.4 ?
C4 C5 C6 . . 122.1(3) ?
C4 C5 H5A . . 118.9 ?
C6 C5 H5A . . 118.9 ?
C5 C6 C1 . . 119.5(3) ?
C5 C6 C8 . . 117.2(3) ?
C1 C6 C8 . . 123.3(3) ?
O2 C7 O1 . . 127.5(3) ?
O2 C7 C1 . . 117.9(3) ?
O1 C7 C1 . . 114.7(3) ?
O3 C8 O4 . . 124.8(3) ?
O3 C8 C6 . . 119.5(3) ?
O4 C8 C6 . . 115.7(3) ?
N2 C9 C10 . . 123.7(3) ?
N2 C9 H9A . . 118.2 ?
C10 C9 H9A . . 118.2 ?
C9 C10 C17 . . 120.3(3) ?
C9 C10 H10A . . 119.9 ?
C17 C10 H10A . . 119.9 ?
N2 C11 C12 . . 123.4(3) ?
N2 C11 H11A . . 118.3 ?
C12 C11 H11A . . 118.3 ?
C11 C12 C17 . . 120.3(3) ?
C11 C12 H12A . . 119.9 ?
C17 C12 H12A . . 119.9 ?
C14 C13 C18 . . 119.8(3) ?
C14 C13 H13A . . 120.1 ?
C18 C13 H13A . . 120.1 ?
N3 C14 C13 . . 123.8(3) ?
N3 C14 H14A . . 118.1 ?
C13 C14 H14A . . 118.1 ?
C18 C15 C16 . . 119.5(3) ?
C18 C15 H15A . . 120.3 ?
C16 C15 H15A . . 120.3 ?
N3 C16 C15 . . 124.2(4) ?
N3 C16 H16A . . 117.9 ?
C15 C16 H16A . . 117.9 ?
C10 C17 C12 . . 116.0(3) ?
C10 C17 C18 . . 121.6(3) ?
C12 C17 C18 . . 122.4(3) ?
C15 C18 C13 . . 116.5(3) ?
C15 C18 C17 . . 121.9(3) ?
C13 C18 C17 . . 121.5(3) ?
N4 C19 C20 . . 123.5(3) ?
N4 C19 H19A . . 118.2 ?
C20 C19 H19A . . 118.2 ?
C19 C20 C21 . . 119.7(3) ?
C19 C20 H20A . . 120.1 ?
C21 C20 H20A . . 120.1 ?
C20 C21 C22 . . 116.9(3) ?
C20 C21 C21 . 3_676 121.0(3) ?
C22 C21 C21 . 3_676 122.0(3) ?
C23 C22 C21 . . 119.8(3) ?
C23 C22 H22A . . 120.1 ?
C21 C22 H22A . . 120.1 ?
N4 C23 C22 . . 123.2(3) ?
N4 C23 H23A . . 118.4 ?
C22 C23 H23A . . 118.4 ?
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 O1 . 2.075(2) ?
Co1 O9 . 2.097(2) ?
Co1 O8 . 2.126(2) ?
Co1 N2 . 2.138(2) ?
Co1 N4 . 2.149(2) ?
Co1 O7 . 2.164(2) ?
N1 O5 . 1.197(4) ?
N1 O6 . 1.225(4) ?
N1 C2 . 1.472(4) ?
N2 C9 . 1.330(4) ?
N2 C11 . 1.336(4) ?
N3 C14 . 1.322(5) ?
N3 C16 . 1.325(5) ?
N4 C23 . 1.337(4) ?
N4 C19 . 1.339(4) ?
O1 C7 . 1.253(4) ?
O2 C7 . 1.244(4) ?
O3 C8 . 1.242(4) ?
O4 C8 . 1.257(4) ?
O7 H7A . 0.842(10) ?
O7 H7B . 0.845(10) ?
O8 H8A . 0.854(10) ?
O8 H8B . 0.847(10) ?
O9 H9B . 0.849(10) ?
O9 H9C . 0.849(10) ?
C1 C2 . 1.395(4) ?
C1 C6 . 1.401(4) ?
C1 C7 . 1.522(4) ?
C2 C3 . 1.382(4) ?
C3 C4 . 1.372(5) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.378(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.393(4) ?
C5 H5A . 0.9300 ?
C6 C8 . 1.517(4) ?
C9 C10 . 1.374(4) ?
C9 H9A . 0.9300 ?
C10 C17 . 1.380(4) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.370(4) ?
C11 H11A . 0.9300 ?
C12 C17 . 1.388(4) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.380(5) ?
C13 C18 . 1.384(4) ?
C13 H13A . 0.9300 ?
C14 H14A . 0.9300 ?
C15 C18 . 1.376(5) ?
C15 C16 . 1.382(5) ?
C15 H15A . 0.9300 ?
C16 H16A . 0.9300 ?
C17 C18 . 1.498(4) ?
C19 C20 . 1.377(4) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.383(4) ?
C20 H20A . 0.9300 ?
C21 C22 . 1.388(4) ?
C21 C21 3_676 1.497(5) ?
C22 C23 . 1.380(4) ?
C22 H22A . 0.9300 ?
C23 H23A . 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
O7 H7A O3 2_655 0.842(10) 1.960(11) 2.798(3) 173(3)
O7 H7B O4 1_565 0.845(10) 1.942(12) 2.772(3) 167(3)
O8 H8A O2 . 0.854(10) 1.855(13) 2.677(3) 161(3)
O8 H8B N3 3_575 0.847(10) 2.021(15) 2.830(4) 159(3)
O9 H9B O4 2_655 0.849(10) 1.810(13) 2.645(3) 167(3)
O9 H9C O3 . 0.849(10) 1.968(13) 2.801(3) 167(3)
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
O1 Co1 N2 C9 . . . . -21.2(2) ?
O8 Co1 N2 C9 . . . . -112.4(2) ?
N4 Co1 N2 C9 . . . . 154.5(2) ?
O7 Co1 N2 C9 . . . . 69.3(2) ?
O1 Co1 N2 C11 . . . . 154.2(3) ?
O8 Co1 N2 C11 . . . . 63.0(3) ?
N4 Co1 N2 C11 . . . . -30.1(3) ?
O7 Co1 N2 C11 . . . . -115.2(3) ?
O9 Co1 N4 C23 . . . . -31.5(2) ?
O8 Co1 N4 C23 . . . . 55.1(2) ?
N2 Co1 N4 C23 . . . . 153.1(2) ?
O7 Co1 N4 C23 . . . . -119.9(2) ?
O9 Co1 N4 C19 . . . . 127.1(2) ?
O8 Co1 N4 C19 . . . . -146.3(2) ?
N2 Co1 N4 C19 . . . . -48.3(3) ?
O7 Co1 N4 C19 . . . . 38.7(2) ?
O9 Co1 O1 C7 . . . . 62.0(2) ?
O8 Co1 O1 C7 . . . . -24.5(2) ?
N2 Co1 O1 C7 . . . . -122.1(2) ?
O7 Co1 O1 C7 . . . . 150.2(2) ?
C6 C1 C2 C3 . . . . 1.9(5) ?
C7 C1 C2 C3 . . . . 179.0(3) ?
C6 C1 C2 N1 . . . . -177.9(3) ?
C7 C1 C2 N1 . . . . -0.8(4) ?
O5 N1 C2 C3 . . . . 148.7(3) ?
O6 N1 C2 C3 . . . . -30.8(5) ?
O5 N1 C2 C1 . . . . -31.5(5) ?
O6 N1 C2 C1 . . . . 149.0(3) ?
C1 C2 C3 C4 . . . . 0.2(5) ?
N1 C2 C3 C4 . . . . -180.0(3) ?
C2 C3 C4 C5 . . . . -1.8(5) ?
C3 C4 C5 C6 . . . . 1.3(5) ?
C4 C5 C6 C1 . . . . 0.9(5) ?
C4 C5 C6 C8 . . . . -176.8(3) ?
C2 C1 C6 C5 . . . . -2.4(4) ?
C7 C1 C6 C5 . . . . -179.5(3) ?
C2 C1 C6 C8 . . . . 175.2(3) ?
C7 C1 C6 C8 . . . . -1.9(5) ?
Co1 O1 C7 O2 . . . . 13.2(4) ?
Co1 O1 C7 C1 . . . . -167.53(18) ?
C2 C1 C7 O2 . . . . 106.9(3) ?
C6 C1 C7 O2 . . . . -76.2(4) ?
C2 C1 C7 O1 . . . . -72.5(4) ?
C6 C1 C7 O1 . . . . 104.5(3) ?
C5 C6 C8 O3 . . . . 155.8(3) ?
C1 C6 C8 O3 . . . . -21.8(5) ?
C5 C6 C8 O4 . . . . -21.9(4) ?
C1 C6 C8 O4 . . . . 160.4(3) ?
C11 N2 C9 C10 . . . . -1.1(5) ?
Co1 N2 C9 C10 . . . . 174.7(3) ?
N2 C9 C10 C17 . . . . -0.1(5) ?
C9 N2 C11 C12 . . . . 0.9(5) ?
Co1 N2 C11 C12 . . . . -174.5(3) ?
N2 C11 C12 C17 . . . . 0.5(6) ?
C16 N3 C14 C13 . . . . 1.5(7) ?
C18 C13 C14 N3 . . . . -1.1(7) ?
C14 N3 C16 C15 . . . . -0.5(6) ?
C18 C15 C16 N3 . . . . -1.0(6) ?
C9 C10 C17 C12 . . . . 1.5(5) ?
C9 C10 C17 C18 . . . . -176.6(3) ?
C11 C12 C17 C10 . . . . -1.7(5) ?
C11 C12 C17 C18 . . . . 176.5(3) ?
C16 C15 C18 C13 . . . . 1.4(5) ?
C16 C15 C18 C17 . . . . -177.4(3) ?
C14 C13 C18 C15 . . . . -0.5(6) ?
C14 C13 C18 C17 . . . . 178.4(4) ?
C10 C17 C18 C15 . . . . -175.3(3) ?
C12 C17 C18 C15 . . . . 6.7(5) ?
C10 C17 C18 C13 . . . . 5.9(5) ?
C12 C17 C18 C13 . . . . -172.1(3) ?
C23 N4 C19 C20 . . . . 4.3(5) ?
Co1 N4 C19 C20 . . . . -154.8(3) ?
N4 C19 C20 C21 . . . . -1.0(5) ?
C19 C20 C21 C22 . . . . -3.0(5) ?
C19 C20 C21 C21 . . . 3_676 176.9(3) ?
C20 C21 C22 C23 . . . . 3.6(5) ?
C21 C21 C22 C23 3_676 . . . -176.3(3) ?
C19 N4 C23 C22 . . . . -3.6(5) ?
Co1 N4 C23 C22 . . . . 156.0(3) ?
C21 C22 C23 N4 . . . . -0.3(5) ?
