#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:27:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180394 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/63/7206300.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_7206300
loop_
_publ_author_name
'Ren, Chen'
'Zhang, Ya-Nan'
'Shi, Wen-Juan'
'Liu, Bo'
'Wang, Yao-Yu'
'Shi, Qi-Zhen'
_publ_section_title
;
 Structural diversity of coordination polymers assembled from
 adamantane dicarboxylates and conformational bis-triazole ligand
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5179
_journal_paper_doi               10.1039/c1ce05299c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C60 H62 Co2 N12 O9'
_chemical_formula_sum            'C60 H62 Co2 N12 O9'
_chemical_formula_weight         1213.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.211(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.042(2)
_cell_length_b                   19.550(2)
_cell_length_c                   17.324(2)
_cell_measurement_reflns_used    1649
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.1545
_cell_measurement_theta_min      2.4165
_cell_volume                     5482.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13687
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.7976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0519
_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)+(0.0662P)²+0.7764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                3109
_reflns_number_total             4870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05299c.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7206300
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Co1 Co 0.79967(3) 0.35186(3) 0.92662(3) 0.0396(2) Uani 1 1 d . . .
C1 C 0.8574(3) 0.4480(4) 0.8233(4) 0.125(3) Uani 1 1 d . . .
H1 H 0.8033 0.4576 0.7840 0.150 Uiso 1 1 calc R . .
C2 C 0.9572(3) 0.4137(2) 0.9314(3) 0.0571(12) Uani 1 1 d . . .
H2 H 0.9900 0.3920 0.9832 0.069 Uiso 1 1 calc R . .
C3 C 1.0726(3) 0.4636(2) 0.9043(3) 0.0608(12) Uani 1 1 d . . .
H3A H 1.0955 0.4985 0.9484 0.073 Uiso 1 1 calc R . .
H3B H 1.0733 0.4813 0.8522 0.073 Uiso 1 1 calc R . .
C4 C 1.1255(2) 0.4006(2) 0.9328(3) 0.0503(11) Uani 1 1 d . . .
C5 C 1.1839(3) 0.3918(2) 1.0166(3) 0.0627(13) Uani 1 1 d . . .
H5 H 1.1913 0.4260 1.0566 0.075 Uiso 1 1 calc R . .
C6 C 1.2315(3) 0.3336(2) 1.0424(3) 0.0630(13) Uani 1 1 d . . .
H6 H 1.2701 0.3295 1.0997 0.076 Uiso 1 1 calc R . .
C7 C 1.2240(2) 0.2812(2) 0.9863(2) 0.0460(10) Uani 1 1 d . . .
C8 C 1.1650(3) 0.2901(2) 0.9020(3) 0.0650(13) Uani 1 1 d . . .
H8 H 1.1574 0.2559 0.8619 0.078 Uiso 1 1 calc R . .
C9 C 1.1175(3) 0.3481(2) 0.8765(3) 0.0673(14) Uani 1 1 d . . .
H9 H 1.0786 0.3522 0.8194 0.081 Uiso 1 1 calc R . .
C10 C 0.7355(2) 0.4458(2) 1.0296(3) 0.0463(10) Uani 1 1 d . . .
H10 H 0.7186 0.4807 0.9889 0.056 Uiso 1 1 calc R . .
C11 C 0.7830(2) 0.35230(19) 1.0905(2) 0.0405(9) Uani 1 1 d . . .
H11 H 0.8057 0.3087 1.1036 0.049 Uiso 1 1 calc R . .
C12 C 0.7691(2) 0.3710(2) 1.2255(2) 0.0508(11) Uani 1 1 d . . .
H12A H 0.8063 0.4033 1.2670 0.061 Uiso 1 1 calc R . .
H12B H 0.7940 0.3260 1.2408 0.061 Uiso 1 1 calc R . .
C13 C 0.6881(2) 0.3708(2) 1.2315(2) 0.0443(10) Uani 1 1 d . . .
C14 C 0.6637(2) 0.4266(2) 1.2636(2) 0.0440(10) Uani 1 1 d . . .
H14 H 0.6968 0.4655 1.2801 0.053 Uiso 1 1 calc R . .
C15 C 0.5909(2) 0.42554(18) 1.2713(2) 0.0411(9) Uani 1 1 d . . .
H15 H 0.5761 0.4636 1.2936 0.049 Uiso 1 1 calc R . .
C16 C 0.5391(2) 0.36871(17) 1.2466(2) 0.0357(9) Uani 1 1 d . . .
C17 C 0.5640(2) 0.31255(18) 1.2131(2) 0.0403(9) Uani 1 1 d . . .
H17 H 0.5307 0.2739 1.1957 0.048 Uiso 1 1 calc R . .
C18 C 0.6370(2) 0.3137(2) 1.2056(2) 0.0459(10) Uani 1 1 d . . .
H18 H 0.6521 0.2760 1.1830 0.055 Uiso 1 1 calc R . .
C19 C 0.6762(2) 0.35338(19) 0.7836(2) 0.0381(9) Uani 1 1 d . . .
C20 C 0.6126(2) 0.34961(17) 0.6898(2) 0.0349(9) Uani 1 1 d . . .
C21 C 0.5580(2) 0.28583(18) 0.6708(2) 0.0365(9) Uani 1 1 d . . .
H21A H 0.5289 0.2863 0.7063 0.044 Uiso 1 1 calc R . .
H21B H 0.5925 0.2452 0.6852 0.044 Uiso 1 1 calc R . .
C22 C 0.4952(2) 0.28317(17) 0.5754(2) 0.0344(9) Uani 1 1 d . . .
C23 C 0.4426(2) 0.34779(18) 0.5522(3) 0.0485(11) Uani 1 1 d . . .
H23A H 0.4121 0.3504 0.5864 0.058 Uiso 1 1 calc R . .
H23B H 0.4030 0.3464 0.4920 0.058 Uiso 1 1 calc R . .
C24 C 0.4977(3) 0.4106(2) 0.5692(3) 0.0605(13) Uani 1 1 d . . .
H24 H 0.4631 0.4517 0.5538 0.073 Uiso 1 1 calc R . .
C25 C 0.5585(2) 0.41381(19) 0.6653(3) 0.0516(11) Uani 1 1 d . . .
H25A H 0.5929 0.4542 0.6766 0.062 Uiso 1 1 calc R . .
H25B H 0.5282 0.4166 0.6996 0.062 Uiso 1 1 calc R . .
C26 C 0.6597(2) 0.3467(2) 0.6345(2) 0.0475(10) Uani 1 1 d . . .
H26A H 0.6947 0.3868 0.6457 0.057 Uiso 1 1 calc R . .
H26B H 0.6947 0.3065 0.6495 0.057 Uiso 1 1 calc R . .
C27 C 0.5450(2) 0.28055(19) 0.5222(2) 0.0418(9) Uani 1 1 d . . .
H27A H 0.5796 0.2401 0.5376 0.050 Uiso 1 1 calc R . .
H27B H 0.5073 0.2778 0.4614 0.050 Uiso 1 1 calc R . .
C28 C 0.5452(3) 0.4084(2) 0.5163(3) 0.0704(15) Uani 1 1 d . . .
H28A H 0.5798 0.4487 0.5278 0.084 Uiso 1 1 calc R . .
H28B H 0.5071 0.4079 0.4556 0.084 Uiso 1 1 calc R . .
C29 C 0.5987(3) 0.3442(2) 0.5393(3) 0.0525(11) Uani 1 1 d . . .
H29 H 0.6292 0.3424 0.5045 0.063 Uiso 1 1 calc R . .
C30 C 0.4426(2) 0.2190(2) 0.5525(2) 0.0427(10) Uani 1 1 d . . .
N1 N 0.8768(2) 0.41166(17) 0.8947(2) 0.0504(9) Uani 1 1 d . . .
N2 N 0.9870(2) 0.44942(18) 0.8878(2) 0.0529(9) Uani 1 1 d . . .
N3 N 0.9221(3) 0.4690(3) 0.8140(4) 0.127(2) Uani 1 1 d . . .
N4 N 0.76862(17) 0.38628(16) 1.01913(19) 0.0386(8) Uani 1 1 d . . .
N5 N 0.76063(17) 0.38889(16) 1.14020(19) 0.0398(8) Uani 1 1 d . . .
N6 N 0.7293(2) 0.44978(17) 1.1020(2) 0.0537(9) Uani 1 1 d . . .
O1 O 0.71775(15) 0.30046(13) 0.82061(16) 0.0509(7) Uani 1 1 d . . .
O2 O 0.69224(16) 0.40855(13) 0.82390(16) 0.0490(7) Uani 1 1 d . . .
O3 O 0.46718(18) 0.16513(14) 0.59251(18) 0.0603(8) Uani 1 1 d . . .
O4 O 0.37299(16) 0.22425(14) 0.48517(17) 0.0569(8) Uani 1 1 d . . .
O5 O 0.9678(4) 0.3923(3) 0.2396(6) 0.084(3) Uani 0.50 1 d P . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 N4 101.67(12) 8_556 . ?
O4 Co1 O1 98.48(11) 8_556 . ?
N4 Co1 O1 122.02(12) . . ?
O4 Co1 N1 100.85(13) 8_556 . ?
N4 Co1 N1 118.40(13) . . ?
O1 Co1 N1 110.02(12) . . ?
O4 Co1 O2 158.79(11) 8_556 . ?
N4 Co1 O2 91.11(11) . . ?
O1 Co1 O2 60.31(9) . . ?
N1 Co1 O2 87.50(12) . . ?
N3 C1 N1 113.5(4) . . ?
N3 C1 H1 123.3 . . ?
N1 C1 H1 123.3 . . ?
N1 C2 N2 112.8(4) . . ?
N1 C2 H2 123.6 . . ?
N2 C2 H2 123.6 . . ?
N2 C3 C4 111.7(3) . . ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C9 116.5(4) . . ?
C5 C4 C3 121.9(4) . . ?
C9 C4 C3 121.7(4) . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 122.1(4) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C8 116.2(4) . . ?
C6 C7 C7 122.3(4) . 7_757 ?
C8 C7 C7 121.5(4) . 7_757 ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C4 122.2(4) . . ?
C8 C9 H9 118.9 . . ?
C4 C9 H9 118.9 . . ?
N6 C10 N4 114.1(3) . . ?
N6 C10 H10 123.0 . . ?
N4 C10 H10 123.0 . . ?
N5 C11 N4 110.4(3) . . ?
N5 C11 H11 124.8 . . ?
N4 C11 H11 124.8 . . ?
N5 C12 C13 113.5(3) . . ?
N5 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N5 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C18 118.7(4) . . ?
C14 C13 C12 121.1(4) . . ?
C18 C13 C12 120.3(4) . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 121.4(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 117.2(3) . . ?
C15 C16 C16 120.9(3) . 2_657 ?
C17 C16 C16 121.9(3) . 2_657 ?
C18 C17 C16 121.3(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
O2 C19 O1 118.8(3) . . ?
O2 C19 C20 121.2(3) . . ?
O1 C19 C20 119.8(3) . . ?
C19 C20 C25 110.2(3) . . ?
C19 C20 C21 112.3(3) . . ?
C25 C20 C21 109.8(3) . . ?
C19 C20 C26 107.6(3) . . ?
C25 C20 C26 108.5(3) . . ?
C21 C20 C26 108.4(3) . . ?
C20 C21 C22 110.9(3) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
C30 C22 C23 111.8(3) . . ?
C30 C22 C21 112.9(3) . . ?
C23 C22 C21 109.5(3) . . ?
C30 C22 C27 106.1(3) . . ?
C23 C22 C27 109.2(3) . . ?
C21 C22 C27 107.2(3) . . ?
C22 C23 C24 109.9(3) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C28 C24 C23 110.9(4) . . ?
C28 C24 C25 109.5(4) . . ?
C23 C24 C25 109.5(4) . . ?
C28 C24 H24 109.0 . . ?
C23 C24 H24 109.0 . . ?
C25 C24 H24 109.0 . . ?
C20 C25 C24 109.2(3) . . ?
C20 C25 H25A 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C20 C25 H25B 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C29 C26 C20 109.9(3) . . ?
C29 C26 H26A 109.7 . . ?
C20 C26 H26A 109.7 . . ?
C29 C26 H26B 109.7 . . ?
C20 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C29 C27 C22 110.1(3) . . ?
C29 C27 H27A 109.6 . . ?
C22 C27 H27A 109.6 . . ?
C29 C27 H27B 109.6 . . ?
C22 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C24 C28 C29 109.3(3) . . ?
C24 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
C24 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C27 C29 C28 110.3(3) . . ?
C27 C29 C26 109.2(3) . . ?
C28 C29 C26 109.1(4) . . ?
C27 C29 H29 109.4 . . ?
C28 C29 H29 109.4 . . ?
C26 C29 H29 109.4 . . ?
O3 C30 O4 122.9(3) . . ?
O3 C30 C22 122.1(3) . . ?
O4 C30 C22 114.8(3) . . ?
C2 N1 C1 102.5(4) . . ?
C2 N1 Co1 128.4(3) . . ?
C1 N1 Co1 128.2(3) . . ?
C2 N2 N3 107.0(4) . . ?
C2 N2 C3 130.9(4) . . ?
N3 N2 C3 121.9(4) . . ?
C1 N3 N2 103.9(4) . . ?
C11 N4 C10 102.8(3) . . ?
C11 N4 Co1 124.2(3) . . ?
C10 N4 Co1 132.9(3) . . ?
C11 N5 N6 109.9(3) . . ?
C11 N5 C12 127.5(3) . . ?
N6 N5 C12 122.6(3) . . ?
C10 N6 N5 102.8(3) . . ?
C19 O1 Co1 94.8(2) . . ?
C19 O2 Co1 85.6(2) . . ?
C30 O4 Co1 125.2(3) . 8_455 ?
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 1.951(3) 8_556 ?
Co1 N4 2.032(3) . ?
Co1 O1 2.042(2) . ?
Co1 N1 2.071(3) . ?
Co1 O2 2.259(2) . ?
C1 N3 1.312(6) . ?
C1 N1 1.332(6) . ?
C1 H1 0.9300 . ?
C2 N1 1.303(5) . ?
C2 N2 1.307(5) . ?
C2 H2 0.9300 . ?
C3 N2 1.469(5) . ?
C3 C4 1.503(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.376(6) . ?
C4 C9 1.377(6) . ?
C5 C6 1.376(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(5) . ?
C7 C7 1.485(8) 7_757 ?
C8 C9 1.373(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N6 1.309(5) . ?
C10 N4 1.356(5) . ?
C10 H10 0.9300 . ?
C11 N5 1.312(4) . ?
C11 N4 1.325(4) . ?
C11 H11 0.9300 . ?
C12 N5 1.459(5) . ?
C12 C13 1.510(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.382(5) . ?
C13 C18 1.390(5) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.405(5) . ?
C16 C16 1.466(7) 2_657 ?
C17 C18 1.379(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O2 1.247(4) . ?
C19 O1 1.272(4) . ?
C19 C20 1.522(5) . ?
C20 C25 1.530(5) . ?
C20 C21 1.531(5) . ?
C20 C26 1.537(5) . ?
C21 C22 1.537(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C30 1.517(5) . ?
C22 C23 1.524(5) . ?
C22 C27 1.547(5) . ?
C23 C24 1.525(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C28 1.506(7) . ?
C24 C25 1.538(5) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C29 1.527(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C29 1.524(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.524(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9800 . ?
C30 O3 1.231(4) . ?
C30 O4 1.286(4) . ?
N2 N3 1.353(5) . ?
N5 N6 1.358(4) . ?
O4 Co1 1.951(3) 8_455 ?
O5 O5 1.054(13) 2_755 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C3 C4 C5 -107.5(5) . . . . ?
N2 C3 C4 C9 72.0(5) . . . . ?
C9 C4 C5 C6 -0.1(7) . . . . ?
C3 C4 C5 C6 179.4(4) . . . . ?
C4 C5 C6 C7 0.5(8) . . . . ?
C5 C6 C7 C8 -0.6(7) . . . . ?
C5 C6 C7 C7 179.2(5) . . . 7_757 ?
C6 C7 C8 C9 0.4(7) . . . . ?
C7 C7 C8 C9 -179.4(5) 7_757 . . . ?
C7 C8 C9 C4 -0.1(8) . . . . ?
C5 C4 C9 C8 -0.1(7) . . . . ?
C3 C4 C9 C8 -179.5(4) . . . . ?
N5 C12 C13 C14 -97.5(4) . . . . ?
N5 C12 C13 C18 83.3(5) . . . . ?
C18 C13 C14 C15 1.2(5) . . . . ?
C12 C13 C14 C15 -178.1(3) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C14 C15 C16 C16 -178.7(4) . . . 2_657 ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C16 C17 C18 178.8(4) 2_657 . . . ?
C16 C17 C18 C13 0.3(6) . . . . ?
C14 C13 C18 C17 -1.0(5) . . . . ?
C12 C13 C18 C17 178.2(3) . . . . ?
O2 C19 C20 C25 -16.2(5) . . . . ?
O1 C19 C20 C25 168.1(4) . . . . ?
O2 C19 C20 C21 -138.8(4) . . . . ?
O1 C19 C20 C21 45.4(5) . . . . ?
O2 C19 C20 C26 101.9(4) . . . . ?
O1 C19 C20 C26 -73.8(4) . . . . ?
C19 C20 C21 C22 -179.3(3) . . . . ?
C25 C20 C21 C22 57.8(4) . . . . ?
C26 C20 C21 C22 -60.6(4) . . . . ?
C20 C21 C22 C30 177.1(3) . . . . ?
C20 C21 C22 C23 -57.7(4) . . . . ?
C20 C21 C22 C27 60.6(4) . . . . ?
C30 C22 C23 C24 -175.1(3) . . . . ?
C21 C22 C23 C24 59.1(4) . . . . ?
C27 C22 C23 C24 -58.0(4) . . . . ?
C22 C23 C24 C28 59.9(4) . . . . ?
C22 C23 C24 C25 -61.1(5) . . . . ?
C19 C20 C25 C24 177.1(3) . . . . ?
C21 C20 C25 C24 -58.8(5) . . . . ?
C26 C20 C25 C24 59.5(4) . . . . ?
C28 C24 C25 C20 -61.2(4) . . . . ?
C23 C24 C25 C20 60.7(5) . . . . ?
C19 C20 C26 C29 -178.9(3) . . . . ?
C25 C20 C26 C29 -59.8(4) . . . . ?
C21 C20 C26 C29 59.4(4) . . . . ?
C30 C22 C27 C29 178.6(3) . . . . ?
C23 C22 C27 C29 58.0(4) . . . . ?
C21 C22 C27 C29 -60.5(4) . . . . ?
C23 C24 C28 C29 -59.6(4) . . . . ?
C25 C24 C28 C29 61.4(4) . . . . ?
C22 C27 C29 C28 -58.6(4) . . . . ?
C22 C27 C29 C26 61.2(4) . . . . ?
C24 C28 C29 C27 59.0(4) . . . . ?
C24 C28 C29 C26 -60.9(4) . . . . ?
C20 C26 C29 C27 -60.3(4) . . . . ?
C20 C26 C29 C28 60.3(4) . . . . ?
C23 C22 C30 O3 -151.1(4) . . . . ?
C21 C22 C30 O3 -27.2(5) . . . . ?
C27 C22 C30 O3 89.9(4) . . . . ?
C23 C22 C30 O4 33.1(5) . . . . ?
C21 C22 C30 O4 157.1(3) . . . . ?
C27 C22 C30 O4 -85.8(4) . . . . ?
N2 C2 N1 C1 0.9(6) . . . . ?
N2 C2 N1 Co1 170.4(3) . . . . ?
N3 C1 N1 C2 2.8(8) . . . . ?
N3 C1 N1 Co1 -166.7(5) . . . . ?
O4 Co1 N1 C2 -24.4(4) 8_556 . . . ?
N4 Co1 N1 C2 85.4(4) . . . . ?
O1 Co1 N1 C2 -127.6(4) . . . . ?
O2 Co1 N1 C2 175.3(4) . . . . ?
O4 Co1 N1 C1 142.5(5) 8_556 . . . ?
N4 Co1 N1 C1 -107.8(5) . . . . ?
O1 Co1 N1 C1 39.2(5) . . . . ?
O2 Co1 N1 C1 -17.8(5) . . . . ?
N1 C2 N2 N3 -4.1(6) . . . . ?
N1 C2 N2 C3 -178.5(4) . . . . ?
C4 C3 N2 C2 43.8(6) . . . . ?
C4 C3 N2 N3 -130.0(5) . . . . ?
N1 C1 N3 N2 -5.2(9) . . . . ?
C2 N2 N3 C1 5.4(7) . . . . ?
C3 N2 N3 C1 -179.6(5) . . . . ?
N5 C11 N4 C10 -0.4(4) . . . . ?
N5 C11 N4 Co1 176.3(2) . . . . ?
N6 C10 N4 C11 0.2(4) . . . . ?
N6 C10 N4 Co1 -176.0(3) . . . . ?
O4 Co1 N4 C11 -13.0(3) 8_556 . . . ?
O1 Co1 N4 C11 94.9(3) . . . . ?
N1 Co1 N4 C11 -122.2(3) . . . . ?
O2 Co1 N4 C11 150.0(3) . . . . ?
O4 Co1 N4 C10 162.6(3) 8_556 . . . ?
O1 Co1 N4 C10 -89.5(3) . . . . ?
N1 Co1 N4 C10 53.4(4) . . . . ?
O2 Co1 N4 C10 -34.4(3) . . . . ?
N4 C11 N5 N6 0.5(4) . . . . ?
N4 C11 N5 C12 -177.5(3) . . . . ?
C13 C12 N5 C11 -122.3(4) . . . . ?
C13 C12 N5 N6 60.0(5) . . . . ?
N4 C10 N6 N5 0.0(4) . . . . ?
C11 N5 N6 C10 -0.3(4) . . . . ?
C12 N5 N6 C10 177.8(3) . . . . ?
O2 C19 O1 Co1 -7.2(4) . . . . ?
C20 C19 O1 Co1 168.6(3) . . . . ?
O4 Co1 O1 C19 -175.7(2) 8_556 . . . ?
N4 Co1 O1 C19 74.7(3) . . . . ?
N1 Co1 O1 C19 -70.8(3) . . . . ?
O2 Co1 O1 C19 4.0(2) . . . . ?
O1 C19 O2 Co1 6.5(4) . . . . ?
C20 C19 O2 Co1 -169.2(3) . . . . ?
O4 Co1 O2 C19 -3.4(5) 8_556 . . . ?
N4 Co1 O2 C19 -130.9(2) . . . . ?
O1 Co1 O2 C19 -4.1(2) . . . . ?
N1 Co1 O2 C19 110.7(2) . . . . ?
O3 C30 O4 Co1 -6.9(6) . . . 8_455 ?
C22 C30 O4 Co1 168.8(2) . . . 8_455 ?
